diff --git a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out index e3990757e6..168d99fbf7 100644 --- a/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out +++ b/QA/tests/cosmo_trichloroethene/cosmo_trichloroethene.out @@ -1,6 +1,5 @@ argument 1 = cosmo_trichloroethene.nw -All connections between all procs tested: SUCCESS - + ============================== echo of input deck ============================== @@ -51,26 +50,26 @@ task dft energy - - - Northwest Computational Chemistry Package (NWChem) 6.5 + + + Northwest Computational Chemistry Package (NWChem) 6.8 ------------------------------------------------------ - - + + Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 - - Copyright (c) 1994-2013 + + Copyright (c) 1994-2017 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 -------------- @@ -86,20 +85,20 @@ task dft energy Job information --------------- - hostname = arcen + hostname = kohn program = ../../../bin/LINUX64/nwchem - date = Thu Oct 16 12:54:51 2014 + date = Wed Sep 20 16:11:19 2017 - compiled = Thu_Oct_16_12:14:56_2014 - source = /home/d3y133/nwchem-dev/nwchem-newest - nwchem branch = Development - nwchem revision = 26300 - ga revision = 10506 + compiled = Wed_Sep_20_10:10:43_2017 + source = /home/niri/nwchem/nwchem-6.8 + nwchem branch = 6.8 + nwchem revision = 29444 + ga revision = N/A input = cosmo_trichloroethene.nw prefix = trichloro_dat. data base = ./trichloro_dat.db status = startup - nproc = 1 + nproc = 4 time left = -1s @@ -117,17 +116,17 @@ task dft energy Directory information --------------------- - + 0 permanent = . 0 scratch = . - - - - + + + + NWChem Input Module ------------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) ---------------------------------------------- @@ -138,13 +137,13 @@ task dft energy ------ auto-z ------ - - + + Geometry "geometry" -> "" ------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.43270800 -0.10676000 -0.00011000 @@ -153,14 +152,14 @@ task dft energy 4 Cl 17.0000 -0.36803300 1.64238700 -0.00011300 5 Cl 17.0000 2.30911900 -0.34915800 0.00038300 6 H 1.0000 0.54489700 -2.00140600 0.00014900 - + Atomic Mass ----------- - + C 12.000000 Cl 34.968850 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 311.2008159772 @@ -169,14 +168,14 @@ task dft energy X Y Z ---------------- ---------------- ---------------- -0.0000207870 -0.0000151178 -0.0000018897 - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 1.35375 @@ -194,8 +193,8 @@ task dft energy 13 Torsion 3 1 2 6 0.00144 14 Torsion 4 1 2 5 -0.00108 15 Torsion 4 1 2 6 179.99645 - - + + XYZ format geometry ------------------- 6 @@ -206,7 +205,7 @@ task dft energy Cl -0.36803300 1.64238700 -0.00011300 Cl 2.30911900 -0.34915800 0.00038300 H 0.54489700 -2.00140600 0.00014900 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -240,48 +239,51 @@ task dft energy + library name resolved from: environment + library file name is: + Basis "ao basis" -> "" (cartesian) ----- H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- - 1 S 5.09991780E+01 0.009660 + 1 S 5.09991780E+01 0.009661 1 S 7.48321810E+00 0.073729 1 S 1.77746760E+00 0.295858 1 S 5.19329500E-01 0.715905 - + 2 S 1.54110000E-01 1.000000 - + 3 P 7.50000000E-01 1.000000 - + C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 5.78415710E+03 0.000819 - 1 S 8.69303500E+02 0.006293 + 1 S 8.69303500E+02 0.006294 1 S 1.98511640E+02 0.031781 1 S 5.64299010E+01 0.117273 1 S 1.82854570E+01 0.303476 1 S 6.44871460E+00 0.453521 1 S 2.34185960E+00 0.243059 - + 2 S 5.45953280E+00 -0.077804 2 S 4.78196800E-01 0.571495 - + 3 S 1.45730100E-01 1.000000 - + 4 P 3.42585630E+01 0.005804 4 P 7.86389540E+00 0.040640 4 P 2.34451930E+00 0.155022 4 P 7.96171500E-01 0.353144 4 P 2.72680400E-01 0.455006 - + 5 P 8.92605000E-02 1.000000 - + 6 D 6.00000000E-01 1.000000 - + Cl (Chlorine) ------------- Exponent Coefficients @@ -293,30 +295,30 @@ task dft energy 1 S 1.90028550E+02 -0.269320 1 S 6.62619630E+01 -0.462961 1 S 2.40966080E+01 -0.293712 - + 2 S 5.29332530E+01 0.095477 2 S 5.59230800E+00 -0.593016 2 S 2.09395600E+00 -0.481690 - + 3 S 3.55768590E+00 -0.180750 3 S 4.84746900E-01 0.688959 - + 4 S 1.73304600E-01 1.000000 - + 5 P 5.83201150E+02 -0.003051 5 P 1.35447250E+02 -0.024912 5 P 4.23356250E+01 -0.114711 5 P 1.51542700E+01 -0.314748 5 P 5.68306770E+00 -0.478101 - 5 P 2.09023900E+00 -0.271769 - + 5 P 2.09023900E+00 -0.271770 + 6 P 1.09799700E+00 -0.278579 6 P 3.82276100E-01 -0.545183 - + 7 P 1.24998500E-01 1.000000 - + 8 D 7.50000000E-01 1.000000 - + Summary of "ao basis" -> "" (cartesian) @@ -328,17 +330,17 @@ task dft energy Cl DZVP2 (DFT Orbital) 8 19 4s3p1d - - + + NWChem Geometry Optimization ---------------------------- - - - - + + + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + maximum gradient threshold (gmax) = 0.000450 rms gradient threshold (grms) = 0.000300 maximum cartesian step threshold (xmax) = 0.001800 @@ -362,28 +364,28 @@ task dft energy Energy Minimization ------------------- - + Names of Z-matrix variables 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 - + Variables with the same non-blank name are constrained to be equal - - + + Using diagonal initial Hessian Scaling for Hessian diagonals: bonds = 1.00 angles = 0.25 torsions = 0.10 -------- Step 0 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.43270800 -0.10676000 -0.00011000 @@ -392,14 +394,14 @@ task dft energy 4 Cl 17.0000 -0.36803300 1.64238700 -0.00011300 5 Cl 17.0000 2.30911900 -0.34915800 0.00038300 6 H 1.0000 0.54489700 -2.00140600 0.00014900 - + Atomic Mass ----------- - + C 12.000000 Cl 34.968850 H 1.007825 - + Effective nuclear repulsion energy (a.u.) 311.2008159772 @@ -408,15 +410,15 @@ task dft energy X Y Z ---------------- ---------------- ---------------- -0.0000207870 -0.0000151178 -0.0000018897 - - + + NWChem DFT Module ----------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -429,7 +431,7 @@ task dft energy Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -444,15 +446,15 @@ task dft energy Maximum number of iterations: *** AO basis - number of functions: 92 number of shells: 39 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -466,13 +468,13 @@ task dft energy Grid pruning is: on Number of quadrature shells: 407 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -481,21 +483,21 @@ task dft energy dE on: start ASAP start dE off: 2 iters *** iters *** iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 + - Superposition of Atomic Density Guess ------------------------------------- - + Sum of atomic energies: -1454.14620161 - + Non-variational initial energy ------------------------------ @@ -504,64 +506,163 @@ task dft energy 2-e energy = 859.574682 HOMO = -0.238917 LUMO = 0.023867 - - Time after variat. SCF: 1.4 - Time prior to 1st pass: 1.4 + + Time after variat. SCF: 0.6 + Time prior to 1st pass: 0.6 Integral file = ./trichloro_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 287 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 73 Max. records in file = 143624 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.470D+05 #integrals = 6.084D+06 #direct = 0.0% #cached =100.0% +File balance: exchanges= 3 moved= 42 time= 0.0 + + Grid_pts file = ./trichloro_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 87 Max. recs in file = ********* + Max. records in memory = 23 Max. recs in file = 765926 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 8.03 8034226 Stack Space remaining (MW): 13.11 13106556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1457.2112697297 -1.77D+03 2.54D-02 1.32D+00 5.9 - d= 0,ls=0.0,diis 2 -1456.7467857442 4.64D-01 2.09D-02 4.45D+00 7.6 - d= 0,ls=0.0,diis 3 -1457.3078058433 -5.61D-01 6.57D-03 2.01D-01 9.2 - d= 0,ls=0.0,diis 4 -1457.3200943410 -1.23D-02 3.93D-03 1.09D-01 11.1 - d= 0,ls=0.0,diis 5 -1457.3349118847 -1.48D-02 1.05D-03 1.02D-02 13.0 + d= 0,ls=0.0,diis 1 -1457.2112695196 -1.77D+03 2.54D-02 1.32D+00 1.9 + d= 0,ls=0.0,diis 2 -1456.7467852270 4.64D-01 2.09D-02 4.45D+00 2.3 + d= 0,ls=0.0,diis 3 -1457.3078056828 -5.61D-01 6.57D-03 2.01D-01 2.6 + d= 0,ls=0.0,diis 4 -1457.3200941384 -1.23D-02 3.93D-03 1.09D-01 3.0 + d= 0,ls=0.0,diis 5 -1457.3349118744 -1.48D-02 1.05D-03 1.02D-02 3.3 Resetting Diis - d= 0,ls=0.0,diis 6 -1457.3362593822 -1.35D-03 2.60D-04 4.38D-04 14.6 - d= 0,ls=0.0,diis 7 -1457.3363122429 -5.29D-05 2.35D-04 4.63D-05 16.2 - d= 0,ls=0.0,diis 8 -1457.3362988716 1.34D-05 1.51D-04 1.26D-04 17.8 - d= 0,ls=0.0,diis 9 -1457.3363194444 -2.06D-05 2.00D-05 4.28D-06 19.3 - d= 0,ls=0.0,diis 10 -1457.3363199610 -5.17D-07 6.02D-06 3.01D-07 20.9 + d= 0,ls=0.0,diis 6 -1457.3362593777 -1.35D-03 2.60D-04 4.38D-04 3.7 + d= 0,ls=0.0,diis 7 -1457.3363122383 -5.29D-05 2.35D-04 4.63D-05 4.1 + d= 0,ls=0.0,diis 8 -1457.3362988671 1.34D-05 1.51D-04 1.26D-04 4.4 + d= 0,ls=0.0,diis 9 -1457.3363194397 -2.06D-05 2.00D-05 4.28D-06 4.8 + d= 0,ls=0.0,diis 10 -1457.3363199563 -5.17D-07 6.02D-06 3.01D-07 5.2 - Total DFT energy = -1457.336319960966 - One electron energy = -2628.055694345278 - Coulomb energy = 955.218141695785 - Exchange-Corr. energy = -95.699583288638 - Nuclear repulsion energy = 311.200815977166 + Total DFT energy = -1457.336319956325 + One electron energy = -2628.055694324936 + Coulomb energy = 955.218141673413 + Exchange-Corr. energy = -95.699583281968 + Nuclear repulsion energy = 311.200815977165 - Numeric. integr. density = 63.999999327946 + Numeric. integr. density = 63.999999318512 + + Total iterative time = 4.6s - Total iterative time = 19.5s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.007925D+02 + MO Center= -3.7D-01, 1.6D+00, -1.1D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.997583 4 Cl s + + Vector 2 Occ=2.000000D+00 E=-1.007917D+02 + MO Center= -2.1D+00, -8.1D-01, -2.8D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.997583 3 Cl s + + Vector 3 Occ=2.000000D+00 E=-1.007854D+02 + MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.997584 5 Cl s + + Vector 4 Occ=2.000000D+00 E=-1.006243D+01 + MO Center= -4.3D-01, -1.1D-01, -1.1D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002081 1 C s + + Vector 5 Occ=2.000000D+00 E=-1.001741D+01 + MO Center= 6.5D-01, -9.2D-01, 1.0D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.002043 2 C s + + Vector 6 Occ=2.000000D+00 E=-9.209896D+00 + MO Center= -3.7D-01, 1.6D+00, -1.1D-04, r^2= 6.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.044703 4 Cl s 50 -0.307117 4 Cl s + + Vector 7 Occ=2.000000D+00 E=-9.209170D+00 + MO Center= -2.0D+00, -8.1D-01, -2.8D-04, r^2= 6.7D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.044689 3 Cl s 31 -0.307116 3 Cl s + + Vector 8 Occ=2.000000D+00 E=-9.202504D+00 + MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.044671 5 Cl s 69 -0.307121 5 Cl s + + Vector 9 Occ=2.000000D+00 E=-7.049096D+00 + MO Center= -3.7D-01, 1.6D+00, -1.1D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.996038 4 Cl py 54 0.041265 4 Cl px + + Vector 10 Occ=2.000000D+00 E=-7.048388D+00 + MO Center= -2.1D+00, -8.1D-01, -2.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910341 3 Cl px 36 0.406280 3 Cl py + + Vector 11 Occ=2.000000D+00 E=-7.041478D+00 + MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.949312 5 Cl px 74 0.304335 5 Cl py + + Vector 12 Occ=2.000000D+00 E=-7.036724D+00 + MO Center= -3.7D-01, 1.6D+00, -1.1D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.997076 4 Cl pz + + Vector 13 Occ=2.000000D+00 E=-7.036000D+00 + MO Center= -3.7D-01, 1.6D+00, -1.1D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.996229 4 Cl px 55 -0.041272 4 Cl py + + Vector 14 Occ=2.000000D+00 E=-7.035731D+00 + MO Center= -2.1D+00, -8.1D-01, -2.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.997078 3 Cl pz + + Vector 15 Occ=2.000000D+00 E=-7.035538D+00 + MO Center= -2.1D+00, -8.1D-01, -2.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.910515 3 Cl py 35 -0.406357 3 Cl px + + Vector 16 Occ=2.000000D+00 E=-7.029591D+00 + MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.997076 5 Cl pz + Vector 17 Occ=2.000000D+00 E=-7.028637D+00 MO Center= 2.3D+00, -3.5D-01, 3.8D-04, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.949490 5 Cl py 73 -0.304395 5 Cl px - + Vector 18 Occ=2.000000D+00 E=-8.503381D-01 MO Center= -4.6D-01, 7.5D-02, -8.5D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -570,16 +671,18 @@ task dft energy 2 0.283884 1 C s 51 0.189546 4 Cl s 32 0.177695 3 Cl s 53 0.176759 4 Cl s 17 0.169508 2 C s 71 0.164365 5 Cl s - 34 0.163168 3 Cl s - + 34 0.163168 3 Cl s 1 -0.132563 1 C s + Vector 19 Occ=2.000000D+00 E=-7.985252D-01 MO Center= 1.2D+00, -4.4D-01, 2.1D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.498463 5 Cl s 70 0.300810 5 Cl s 72 0.300407 5 Cl s 33 -0.230070 3 Cl s - 17 0.181505 2 C s - + 17 0.181505 2 C s 34 -0.141281 3 Cl s + 32 -0.138862 3 Cl s 52 -0.124096 4 Cl s + 19 0.122123 2 C px 76 0.107631 5 Cl px + Vector 20 Occ=2.000000D+00 E=-7.737273D-01 MO Center= -9.7D-01, 4.1D-01, -1.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -587,8 +690,9 @@ task dft energy 52 0.458216 4 Cl s 33 -0.413114 3 Cl s 53 0.290328 4 Cl s 51 0.274117 4 Cl s 34 -0.265574 3 Cl s 32 -0.247754 3 Cl s - 5 0.171749 1 C py - + 5 0.171749 1 C py 4 0.087338 1 C px + 50 -0.069282 4 Cl s 58 0.067319 4 Cl py + Vector 21 Occ=2.000000D+00 E=-6.681538D-01 MO Center= 2.4D-01, -4.5D-01, 3.6D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -598,7 +702,7 @@ task dft energy 72 -0.210792 5 Cl s 4 0.190655 1 C px 19 -0.189185 2 C px 52 -0.182553 4 Cl s 34 -0.178660 3 Cl s 70 -0.174367 5 Cl s - + Vector 22 Occ=2.000000D+00 E=-5.237008D-01 MO Center= 1.0D-01, -2.7D-01, 1.8D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -608,7 +712,7 @@ task dft energy 17 -0.216617 2 C s 18 -0.211402 2 C s 52 -0.211273 4 Cl s 53 -0.187289 4 Cl s 88 -0.186648 6 H s 38 -0.161959 3 Cl px - + Vector 23 Occ=2.000000D+00 E=-4.592158D-01 MO Center= -4.6D-01, -6.8D-01, -5.6D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -617,7 +721,8 @@ task dft energy 38 0.354365 3 Cl px 76 0.184834 5 Cl px 34 0.178479 3 Cl s 33 0.170528 3 Cl s 88 -0.163517 6 H s 39 0.161811 3 Cl py - + 35 -0.142435 3 Cl px 57 -0.136822 4 Cl px + Vector 24 Occ=2.000000D+00 E=-4.425867D-01 MO Center= 5.2D-01, 1.8D-01, 6.7D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -626,7 +731,8 @@ task dft energy 19 0.362623 2 C px 76 0.307441 5 Cl px 53 -0.178059 4 Cl s 77 0.174038 5 Cl py 72 -0.167557 5 Cl s 4 -0.155973 1 C px - + 55 -0.147087 4 Cl py 39 -0.133363 3 Cl py + Vector 25 Occ=2.000000D+00 E=-3.864541D-01 MO Center= 3.1D-01, -3.1D-01, 6.1D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -635,16 +741,18 @@ task dft energy 38 -0.323424 3 Cl px 20 0.272921 2 C py 5 -0.214940 1 C py 19 0.212779 2 C px 4 -0.175363 1 C px 88 -0.169633 6 H s - 73 -0.163474 5 Cl px - + 73 -0.163474 5 Cl px 39 -0.146439 3 Cl py + Vector 26 Occ=2.000000D+00 E=-3.774459D-01 MO Center= -3.1D-01, -3.0D-02, -7.0D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.427894 1 C pz 59 -0.345057 4 Cl pz 40 -0.329893 3 Cl pz 21 0.289985 2 C pz - 78 -0.219832 5 Cl pz - + 78 -0.219832 5 Cl pz 56 0.134184 4 Cl pz + 37 0.128304 3 Cl pz 62 0.115579 4 Cl pz + 43 0.110385 3 Cl pz 75 0.085770 5 Cl pz + Vector 27 Occ=2.000000D+00 E=-3.184471D-01 MO Center= 1.2D+00, -3.3D-01, 2.0D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -652,7 +760,9 @@ task dft energy 78 0.629882 5 Cl pz 40 -0.317916 3 Cl pz 81 -0.251869 5 Cl pz 75 -0.242128 5 Cl pz 21 -0.236036 2 C pz 59 -0.223822 4 Cl pz - + 43 0.128599 3 Cl pz 37 0.122072 3 Cl pz + 56 0.085601 4 Cl pz 62 0.080991 4 Cl pz + Vector 28 Occ=2.000000D+00 E=-3.117473D-01 MO Center= -1.1D+00, 3.4D-01, -1.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -661,7 +771,8 @@ task dft energy 38 0.349960 3 Cl px 60 -0.208316 4 Cl px 54 -0.194759 4 Cl px 42 0.176016 3 Cl py 36 0.160795 3 Cl py 58 -0.152678 4 Cl py - + 41 -0.139878 3 Cl px 18 0.133388 2 C s + Vector 29 Occ=2.000000D+00 E=-2.997685D-01 MO Center= -1.1D+00, 5.0D-01, -1.8D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -669,7 +780,9 @@ task dft energy 59 -0.593182 4 Cl pz 40 0.542166 3 Cl pz 62 0.257250 4 Cl pz 43 -0.240791 3 Cl pz 56 0.226596 4 Cl pz 37 -0.207329 3 Cl pz - + 78 0.055723 5 Cl pz 14 0.044773 1 C dyz + 21 -0.039444 2 C pz + Vector 30 Occ=2.000000D+00 E=-2.926980D-01 MO Center= 6.0D-01, -2.4D-01, 1.1D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -677,18 +790,19 @@ task dft energy 77 0.560309 5 Cl py 39 0.429342 3 Cl py 57 0.307269 4 Cl px 80 -0.246343 5 Cl py 74 -0.214300 5 Cl py 42 -0.186255 3 Cl py - 36 -0.163565 3 Cl py - + 36 -0.163565 3 Cl py 60 -0.133162 4 Cl px + 20 0.130529 2 C py 54 -0.117237 4 Cl px + Vector 31 Occ=2.000000D+00 E=-2.809225D-01 MO Center= 3.6D-01, 2.2D-01, 5.6D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 57 0.501722 4 Cl px 77 -0.489756 5 Cl py + 57 0.501723 4 Cl px 77 -0.489756 5 Cl py 39 0.379150 3 Cl py 60 -0.215885 4 Cl px 80 0.213864 5 Cl py 54 -0.190438 4 Cl px 74 0.186690 5 Cl py 76 0.186907 5 Cl px - 42 -0.165411 3 Cl py - + 42 -0.165411 3 Cl py 36 -0.143992 3 Cl py + Vector 32 Occ=2.000000D+00 E=-2.272601D-01 MO Center= 2.3D-01, -2.6D-01, 2.5D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -697,8 +811,8 @@ task dft energy 78 0.401129 5 Cl pz 40 0.338242 3 Cl pz 59 0.304676 4 Cl pz 81 -0.225648 5 Cl pz 43 -0.189155 3 Cl pz 62 -0.178503 4 Cl pz - 75 -0.151535 5 Cl pz - + 75 -0.151535 5 Cl pz 37 -0.127516 3 Cl pz + Vector 33 Occ=0.000000D+00 E=-6.436912D-02 MO Center= 1.4D-01, -4.5D-01, -1.8D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -708,7 +822,7 @@ task dft energy 81 0.237252 5 Cl pz 62 -0.235406 4 Cl pz 43 -0.225251 3 Cl pz 78 -0.198947 5 Cl pz 59 0.193626 4 Cl pz 40 0.162912 3 Cl pz - + Vector 34 Occ=0.000000D+00 E=-5.687431D-02 MO Center= -9.4D-01, -1.6D-01, 2.2D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -718,7 +832,7 @@ task dft energy 38 0.452481 3 Cl px 4 -0.427679 1 C px 61 0.379164 4 Cl py 2 0.335972 1 C s 58 -0.286015 4 Cl py 7 -0.279547 1 C px - + Vector 35 Occ=0.000000D+00 E=-4.257648D-02 MO Center= 5.5D-01, 2.5D-01, 6.7D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -728,7 +842,7 @@ task dft energy 18 0.488188 2 C s 19 0.456301 2 C px 79 0.438471 5 Cl px 72 -0.433694 5 Cl s 58 -0.407216 4 Cl py 8 0.401208 1 C py - + Vector 36 Occ=0.000000D+00 E= 2.783374D-02 MO Center= 4.7D-01, -7.9D-01, 9.4D-05, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -738,7 +852,7 @@ task dft energy 89 -0.570960 6 H s 79 0.545604 5 Cl px 23 0.509761 2 C py 3 -0.487086 1 C s 4 -0.459610 1 C px 5 -0.358244 1 C py - + Vector 37 Occ=0.000000D+00 E= 1.028541D-01 MO Center= 5.7D-01, -8.5D-01, 1.0D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -748,7 +862,7 @@ task dft energy 23 -1.086196 2 C py 8 -0.988588 1 C py 72 -0.718482 5 Cl s 53 0.643010 4 Cl s 34 0.397584 3 Cl s 61 -0.390220 4 Cl py - + Vector 38 Occ=0.000000D+00 E= 1.453069D-01 MO Center= 1.5D-01, -1.2D+00, 2.2D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -758,7 +872,7 @@ task dft energy 8 -0.487758 1 C py 41 0.441762 3 Cl px 19 -0.375310 2 C px 7 0.304342 1 C px 61 0.291735 4 Cl py 34 0.284046 3 Cl s - + Vector 39 Occ=0.000000D+00 E= 1.760020D-01 MO Center= -4.1D-01, 4.4D-01, -1.6D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -768,7 +882,7 @@ task dft energy 34 0.704009 3 Cl s 22 -0.608597 2 C px 61 0.571621 4 Cl py 5 -0.492169 1 C py 72 0.402361 5 Cl s 41 0.384430 3 Cl px - + Vector 40 Occ=0.000000D+00 E= 1.837363D-01 MO Center= 2.3D-01, -7.0D-01, -1.8D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -776,8 +890,9 @@ task dft energy 24 0.852021 2 C pz 21 -0.615383 2 C pz 9 0.480940 1 C pz 6 -0.377695 1 C pz 40 0.214668 3 Cl pz 59 0.181803 4 Cl pz - 78 0.172119 5 Cl pz - + 78 0.172119 5 Cl pz 81 -0.090107 5 Cl pz + 37 -0.065193 3 Cl pz 56 -0.055686 4 Cl pz + Vector 41 Occ=0.000000D+00 E= 2.121939D-01 MO Center= -4.6D-01, -4.3D-01, -1.0D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -787,17 +902,17 @@ task dft energy 3 -0.905580 1 C s 72 0.707187 5 Cl s 8 0.647219 1 C py 60 -0.606139 4 Cl px 42 0.505169 3 Cl py 41 0.472488 3 Cl px - + Vector 42 Occ=0.000000D+00 E= 2.231980D-01 MO Center= 4.3D-01, -5.6D-01, 4.1D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 23 3.696952 2 C py 89 2.977933 6 H s + 23 3.696953 2 C py 89 2.977933 6 H s 8 -2.119097 1 C py 18 -1.308004 2 C s 7 -1.251641 1 C px 22 1.171635 2 C px - 53 1.002335 4 Cl s 34 -0.780993 3 Cl s + 53 1.002335 4 Cl s 34 -0.780994 3 Cl s 72 -0.764285 5 Cl s 61 -0.572068 4 Cl py - + Vector 43 Occ=0.000000D+00 E= 2.570037D-01 MO Center= -8.5D-02, -4.2D-01, -3.7D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -806,7 +921,8 @@ task dft energy 6 -0.608942 1 C pz 21 0.500366 2 C pz 59 0.285588 4 Cl pz 81 0.222779 5 Cl pz 43 -0.205500 3 Cl pz 40 0.166573 3 Cl pz - + 62 -0.098048 4 Cl pz 56 -0.083514 4 Cl pz + Vector 44 Occ=0.000000D+00 E= 2.874752D-01 MO Center= 3.6D-01, -2.7D-01, 9.7D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -816,7 +932,7 @@ task dft energy 76 0.611940 5 Cl px 38 0.602354 3 Cl px 7 -0.489322 1 C px 80 0.443404 5 Cl py 60 0.404258 4 Cl px 72 -0.346699 5 Cl s - + Vector 45 Occ=0.000000D+00 E= 3.001166D-01 MO Center= -2.1D-01, 8.2D-01, -4.2D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -826,7 +942,7 @@ task dft energy 89 0.541523 6 H s 79 0.486150 5 Cl px 23 0.441208 2 C py 18 -0.429351 2 C s 39 -0.371855 3 Cl py 80 0.367387 5 Cl py - + Vector 46 Occ=0.000000D+00 E= 3.286340D-01 MO Center= 6.1D-01, 4.0D-01, 8.8D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -836,7 +952,7 @@ task dft energy 57 -0.660122 4 Cl px 80 -0.618443 5 Cl py 18 -0.571629 2 C s 7 0.566196 1 C px 76 0.490840 5 Cl px 42 0.481724 3 Cl py - + Vector 47 Occ=0.000000D+00 E= 3.382040D-01 MO Center= 2.6D-01, -3.8D-02, 6.9D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -845,8 +961,8 @@ task dft energy 78 0.710766 5 Cl pz 40 -0.621290 3 Cl pz 62 0.621737 4 Cl pz 59 0.528066 4 Cl pz 24 -0.363355 2 C pz 75 -0.192181 5 Cl pz - 37 0.168125 3 Cl pz - + 37 0.168125 3 Cl pz 56 -0.142593 4 Cl pz + Vector 48 Occ=0.000000D+00 E= 3.425403D-01 MO Center= -5.3D-01, -3.6D-01, -4.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -854,9 +970,9 @@ task dft energy 3 1.022464 1 C s 42 0.798916 3 Cl py 8 -0.750848 1 C py 53 0.710425 4 Cl s 17 -0.513985 2 C s 39 0.437818 3 Cl py - 23 -0.420297 2 C py 89 -0.407888 6 H s + 23 -0.420296 2 C py 89 -0.407888 6 H s 80 0.372450 5 Cl py 52 -0.348367 4 Cl s - + Vector 49 Occ=0.000000D+00 E= 3.568675D-01 MO Center= 7.4D-01, -2.2D-01, 1.3D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -866,9 +982,9 @@ task dft energy 77 0.468772 5 Cl py 23 -0.397529 2 C py 19 0.372076 2 C px 4 0.362612 1 C px 58 -0.362426 4 Cl py 18 -0.344735 2 C s - + Vector 50 Occ=0.000000D+00 E= 3.759111D-01 - MO Center= -1.3D+00, -1.2D-01, -8.1D-05, r^2= 6.5D+00 + MO Center= -1.3D+00, -1.2D-01, -8.0D-05, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 9 1.377318 1 C pz 43 -1.334561 3 Cl pz @@ -876,7 +992,7 @@ task dft energy 59 -0.512590 4 Cl pz 81 -0.361024 5 Cl pz 24 -0.308697 2 C pz 78 -0.293701 5 Cl pz 6 -0.265925 1 C pz 37 0.216552 3 Cl pz - + Vector 51 Occ=0.000000D+00 E= 3.769125D-01 MO Center= -1.0D+00, -4.9D-01, -2.9D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -886,7 +1002,7 @@ task dft energy 23 -0.735818 2 C py 89 -0.686886 6 H s 3 0.606880 1 C s 60 -0.520756 4 Cl px 34 0.508853 3 Cl s 20 -0.336958 2 C py - + Vector 52 Occ=0.000000D+00 E= 3.917339D-01 MO Center= 9.3D-01, 6.2D-01, 1.3D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -896,7 +1012,7 @@ task dft energy 78 -0.746743 5 Cl pz 59 0.726481 4 Cl pz 40 -0.227528 3 Cl pz 75 0.196917 5 Cl pz 67 0.192385 4 Cl dyz 56 -0.190975 4 Cl pz - + Vector 53 Occ=0.000000D+00 E= 4.088673D-01 MO Center= 5.7D-01, 2.0D-01, 8.1D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -906,7 +1022,7 @@ task dft energy 18 -0.931244 2 C s 60 0.932263 4 Cl px 77 -0.685221 5 Cl py 57 0.600872 4 Cl px 34 -0.570308 3 Cl s 19 0.396968 2 C px - + Vector 54 Occ=0.000000D+00 E= 4.587568D-01 MO Center= 4.3D-02, -1.4D-01, -1.7D-05, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -916,7 +1032,7 @@ task dft energy 18 -1.744670 2 C s 7 -1.522580 1 C px 72 -0.958799 5 Cl s 34 -0.833675 3 Cl s 41 0.636881 3 Cl px 38 0.603546 3 Cl px - + Vector 55 Occ=0.000000D+00 E= 6.504861D-01 MO Center= -6.8D-01, 2.5D-01, -1.1D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -925,7 +1041,378 @@ task dft energy 14 -0.569285 1 C dyz 84 0.440937 5 Cl dxz 12 -0.343224 1 C dxz 48 0.252240 3 Cl dyz 27 -0.229800 2 C dxz 29 -0.163972 2 C dyz - + 59 -0.120261 4 Cl pz 86 0.118349 5 Cl dyz + + Vector 56 Occ=0.000000D+00 E= 7.054875D-01 + MO Center= 1.0D+00, -4.8D-01, 1.7D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.177360 5 Cl dxz 46 -0.576189 3 Cl dxz + 27 -0.511386 2 C dxz 86 0.467320 5 Cl dyz + 48 -0.436345 3 Cl dyz 12 0.325953 1 C dxz + 65 0.238131 4 Cl dxz 81 -0.187883 5 Cl pz + 78 -0.179260 5 Cl pz 43 -0.170208 3 Cl pz + + Vector 57 Occ=0.000000D+00 E= 7.124873D-01 + MO Center= -3.7D-01, -3.7D-01, -5.0D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.594386 1 C s 72 -1.902423 5 Cl s + 22 1.400021 2 C px 34 -1.375129 3 Cl s + 53 -1.280086 4 Cl s 2 -1.048328 1 C s + 71 0.761133 5 Cl s 7 -0.667767 1 C px + 45 0.586183 3 Cl dxy 61 0.562038 4 Cl py + + Vector 58 Occ=0.000000D+00 E= 7.407359D-01 + MO Center= -6.3D-02, -3.0D-01, -1.1D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.462658 3 Cl s 7 1.499617 1 C px + 18 -1.361305 2 C s 72 -1.141820 5 Cl s + 33 -0.955048 3 Cl s 53 -0.766440 4 Cl s + 22 0.624687 2 C px 89 0.566498 6 H s + 8 0.550812 1 C py 44 -0.472473 3 Cl dxx + + Vector 59 Occ=0.000000D+00 E= 7.484821D-01 + MO Center= 6.1D-01, 3.2D-01, 6.9D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.629193 2 C s 72 -2.126134 5 Cl s + 53 2.090474 4 Cl s 3 -1.655230 1 C s + 89 -1.243621 6 H s 22 1.045386 2 C px + 8 -1.013162 1 C py 71 0.797233 5 Cl s + 52 -0.741392 4 Cl s 17 -0.654577 2 C s + + Vector 60 Occ=0.000000D+00 E= 7.606200D-01 + MO Center= 3.2D-01, 8.7D-02, 5.7D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.731366 5 Cl dxz 48 0.708231 3 Cl dyz + 67 -0.707557 4 Cl dyz 86 -0.638819 5 Cl dyz + 65 -0.634885 4 Cl dxz 9 -0.368385 1 C pz + 29 -0.367143 2 C dyz 12 -0.311338 1 C dxz + 14 0.243643 1 C dyz 62 0.230720 4 Cl pz + + Vector 61 Occ=0.000000D+00 E= 7.838411D-01 + MO Center= -8.5D-01, 7.4D-01, -1.5D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.368985 4 Cl dxz 48 0.979373 3 Cl dyz + 86 -0.299125 5 Cl dyz 46 -0.244434 3 Cl dxz + 84 0.088462 5 Cl dxz 67 0.064273 4 Cl dyz + 43 0.054122 3 Cl pz 62 -0.044619 4 Cl pz + 40 0.042041 3 Cl pz 59 -0.030185 4 Cl pz + + Vector 62 Occ=0.000000D+00 E= 7.856064D-01 + MO Center= 1.4D-02, -7.5D-02, -1.1D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.534191 2 C s 72 -0.955889 5 Cl s + 53 -0.625692 4 Cl s 8 0.621356 1 C py + 45 -0.610450 3 Cl dxy 17 -0.494555 2 C s + 85 -0.444249 5 Cl dyy 87 0.445200 5 Cl dzz + 64 0.413410 4 Cl dxy 63 -0.388162 4 Cl dxx + + Vector 63 Occ=0.000000D+00 E= 7.883941D-01 + MO Center= -3.5D-01, -2.6D-01, -3.2D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.029792 3 Cl dyz 86 0.949620 5 Cl dyz + 46 -0.674910 3 Cl dxz 65 -0.644534 4 Cl dxz + 67 0.281506 4 Cl dyz 84 -0.244174 5 Cl dxz + 24 0.171959 2 C pz 27 -0.087175 2 C dxz + 29 0.081121 2 C dyz 9 -0.069330 1 C pz + + Vector 64 Occ=0.000000D+00 E= 7.922127D-01 + MO Center= -7.3D-01, 1.9D-01, -1.3D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.849191 2 C s 53 -1.485593 4 Cl s + 7 -1.108974 1 C px 34 -1.092502 3 Cl s + 8 0.823927 1 C py 23 0.666128 2 C py + 17 -0.642096 2 C s 52 0.568326 4 Cl s + 47 0.509880 3 Cl dyy 89 0.492038 6 H s + + Vector 65 Occ=0.000000D+00 E= 8.021984D-01 + MO Center= 8.4D-01, -3.8D-01, 1.4D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.968306 6 H s 18 -1.606912 2 C s + 23 1.444911 2 C py 3 -1.123741 1 C s + 83 0.904691 5 Cl dxy 22 -0.683787 2 C px + 80 -0.672860 5 Cl py 64 -0.603763 4 Cl dxy + 72 0.545851 5 Cl s 17 0.400031 2 C s + + Vector 66 Occ=0.000000D+00 E= 8.095471D-01 + MO Center= 4.5D-01, 7.3D-02, 1.0D-04, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 1.124596 5 Cl dyz 67 -0.792833 4 Cl dyz + 46 0.774946 3 Cl dxz 9 -0.593653 1 C pz + 65 0.448106 4 Cl dxz 62 0.300022 4 Cl pz + 43 0.272748 3 Cl pz 24 0.262965 2 C pz + 12 -0.259454 1 C dxz 14 0.173876 1 C dyz + + Vector 67 Occ=0.000000D+00 E= 8.300230D-01 + MO Center= 8.3D-01, 3.5D-02, 1.2D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.489328 2 C s 3 -2.040929 1 C s + 72 -1.140540 5 Cl s 7 -0.847413 1 C px + 23 0.839201 2 C py 53 0.813437 4 Cl s + 8 -0.647850 1 C py 85 0.634111 5 Cl dyy + 17 -0.547635 2 C s 68 0.453158 4 Cl dzz + + Vector 68 Occ=0.000000D+00 E= 8.380915D-01 + MO Center= -7.1D-02, -1.6D-01, -8.0D-06, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.626721 2 C py 89 1.623483 6 H s + 3 -0.979348 1 C s 72 -0.860351 5 Cl s + 83 0.814256 5 Cl dxy 64 0.699112 4 Cl dxy + 45 -0.621999 3 Cl dxy 47 -0.412821 3 Cl dyy + 80 -0.373609 5 Cl py 42 -0.360260 3 Cl py + + Vector 69 Occ=0.000000D+00 E= 8.478210D-01 + MO Center= -7.8D-01, 2.5D-01, -1.5D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.967208 2 C s 7 -1.845980 1 C px + 8 1.470251 1 C py 3 -0.883072 1 C s + 53 -0.777695 4 Cl s 64 -0.726653 4 Cl dxy + 34 -0.703949 3 Cl s 60 0.607560 4 Cl px + 89 -0.541900 6 H s 44 0.512437 3 Cl dxx + + Vector 70 Occ=0.000000D+00 E= 8.963778D-01 + MO Center= -1.6D-01, -4.5D-01, -4.4D-05, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 5.193751 2 C s 3 -4.446006 1 C s + 8 2.868479 1 C py 22 -2.129507 2 C px + 53 -1.645971 4 Cl s 34 1.326565 3 Cl s + 89 -1.088687 6 H s 2 1.080178 1 C s + 17 -1.081341 2 C s 23 -0.817281 2 C py + + Vector 71 Occ=0.000000D+00 E= 9.408944D-01 + MO Center= 2.0D-01, -1.3D-01, 2.5D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.874874 4 Cl s 8 -1.562265 1 C py + 3 -1.496185 1 C s 23 1.177678 2 C py + 45 0.859682 3 Cl dxy 89 0.861562 6 H s + 18 -0.607863 2 C s 52 -0.606992 4 Cl s + 64 0.556890 4 Cl dxy 61 -0.484780 4 Cl py + + Vector 72 Occ=0.000000D+00 E= 1.006813D+00 + MO Center= 1.7D-01, -6.3D-01, 1.4D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 3.176236 6 H s 23 3.058243 2 C py + 34 -2.668233 3 Cl s 7 -2.654306 1 C px + 8 -1.666292 1 C py 22 1.394312 2 C px + 72 -1.375391 5 Cl s 33 0.913395 3 Cl s + 88 -0.703783 6 H s 53 0.572437 4 Cl s + + Vector 73 Occ=0.000000D+00 E= 1.044902D+00 + MO Center= -3.3D-01, -6.5D-01, -8.7D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.629184 3 Cl s 72 -2.272691 5 Cl s + 89 1.574571 6 H s 23 1.304797 2 C py + 7 1.174600 1 C px 33 -1.119423 3 Cl s + 71 1.002905 5 Cl s 18 -0.928645 2 C s + 3 -0.880087 1 C s 41 0.882252 3 Cl px + + Vector 74 Occ=0.000000D+00 E= 1.052115D+00 + MO Center= 4.5D-02, -8.1D-01, 8.1D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.938840 2 C dyz 9 -0.643118 1 C pz + 46 0.609124 3 Cl dxz 24 0.581145 2 C pz + 12 0.519933 1 C dxz 67 -0.419353 4 Cl dyz + 48 0.401873 3 Cl dyz 92 -0.380469 6 H pz + 84 0.356039 5 Cl dxz 43 0.287144 3 Cl pz + + Vector 75 Occ=0.000000D+00 E= 1.086451D+00 + MO Center= 7.1D-02, 7.3D-01, -2.2D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.759961 4 Cl s 8 -2.846250 1 C py + 72 -1.952340 5 Cl s 34 -1.856092 3 Cl s + 22 1.503655 2 C px 52 -1.446094 4 Cl s + 23 1.246652 2 C py 61 -1.098414 4 Cl py + 7 -0.940113 1 C px 71 0.745293 5 Cl s + + Vector 76 Occ=0.000000D+00 E= 1.204381D+00 + MO Center= 4.4D-01, -3.1D-01, 4.9D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.977663 2 C dxz 14 0.957738 1 C dyz + 84 0.743609 5 Cl dxz 67 0.649689 4 Cl dyz + 29 0.298826 2 C dyz 86 0.268781 5 Cl dyz + 81 -0.191539 5 Cl pz 12 -0.173192 1 C dxz + 21 0.168122 2 C pz 24 0.164931 2 C pz + + Vector 77 Occ=0.000000D+00 E= 1.324267D+00 + MO Center= 5.7D-01, -1.1D+00, 1.1D-04, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.537468 5 Cl s 22 -1.100486 2 C px + 26 -0.816329 2 C dxy 90 0.640202 6 H px + 89 -0.585509 6 H s 7 0.540035 1 C px + 18 -0.533815 2 C s 11 -0.528585 1 C dxy + 19 -0.450852 2 C px 23 -0.441218 2 C py + + Vector 78 Occ=0.000000D+00 E= 1.374600D+00 + MO Center= -2.5D-01, -5.6D-01, -4.5D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213467 1 C dxz 14 0.783938 1 C dyz + 46 0.605499 3 Cl dxz 92 0.511467 6 H pz + 67 0.427161 4 Cl dyz 84 -0.265254 5 Cl dxz + 24 -0.261041 2 C pz 27 -0.242505 2 C dxz + 48 0.222049 3 Cl dyz 21 -0.207560 2 C pz + + Vector 79 Occ=0.000000D+00 E= 1.506610D+00 + MO Center= -2.8D-02, -6.7D-01, -5.1D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.749601 1 C s 34 -1.681231 3 Cl s + 89 0.887687 6 H s 7 -0.848771 1 C px + 53 -0.850202 4 Cl s 23 0.776731 2 C py + 72 -0.778595 5 Cl s 18 0.762957 2 C s + 15 -0.725214 1 C dzz 30 -0.697267 2 C dzz + + Vector 80 Occ=0.000000D+00 E= 1.581250D+00 + MO Center= -3.0D-02, -5.8D-01, -1.3D-05, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.570729 6 H s 23 1.269714 2 C py + 18 -1.101387 2 C s 8 -0.998516 1 C py + 34 -0.988694 3 Cl s 53 0.873520 4 Cl s + 7 -0.840693 1 C px 13 -0.649038 1 C dyy + 10 0.645530 1 C dxx 22 0.630058 2 C px + + Vector 81 Occ=0.000000D+00 E= 1.700581D+00 + MO Center= 1.3D-02, -6.0D-01, -2.3D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.012023 2 C s 11 -1.427569 1 C dxy + 72 -0.921976 5 Cl s 17 -0.799531 2 C s + 53 -0.687724 4 Cl s 89 -0.642394 6 H s + 8 0.582576 1 C py 19 0.580938 2 C px + 3 0.559640 1 C s 90 -0.520663 6 H px + + Vector 82 Occ=0.000000D+00 E= 1.706293D+00 + MO Center= 2.5D-01, -7.7D-01, 4.5D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.437324 2 C dxz 14 -1.235058 1 C dyz + 12 0.643424 1 C dxz 92 0.573554 6 H pz + 21 -0.356614 2 C pz 84 0.355234 5 Cl dxz + 29 0.348563 2 C dyz 67 -0.339469 4 Cl dyz + 24 -0.206575 2 C pz 6 0.196998 1 C pz + + Vector 83 Occ=0.000000D+00 E= 1.843447D+00 + MO Center= 2.3D-02, -5.9D-01, -1.8D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.645766 1 C s 18 -2.400341 2 C s + 15 -1.030826 1 C dzz 23 -1.007240 2 C py + 72 0.889040 5 Cl s 89 -0.848465 6 H s + 30 0.812285 2 C dzz 53 -0.725453 4 Cl s + 20 -0.635826 2 C py 34 -0.631468 3 Cl s + + Vector 84 Occ=0.000000D+00 E= 1.864053D+00 + MO Center= 3.9D-01, -1.0D+00, 7.8D-05, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.721721 2 C dyz 12 -1.163594 1 C dxz + 92 0.769378 6 H pz 27 -0.702657 2 C dxz + 14 0.422199 1 C dyz 6 -0.265455 1 C pz + 46 -0.166735 3 Cl dxz 48 -0.130548 3 Cl dyz + 86 -0.117936 5 Cl dyz 65 0.073603 4 Cl dxz + + Vector 85 Occ=0.000000D+00 E= 2.048295D+00 + MO Center= 3.8D-01, -8.6D-01, 6.1D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.455836 2 C dxy 11 1.439806 1 C dxy + 89 -1.366018 6 H s 18 1.101548 2 C s + 23 -0.911295 2 C py 2 -0.818996 1 C s + 4 -0.740427 1 C px 25 0.723837 2 C dxx + 19 -0.676006 2 C px 17 0.637446 2 C s + + Vector 86 Occ=0.000000D+00 E= 2.235484D+00 + MO Center= 3.2D-01, -9.5D-01, 5.5D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.710914 2 C dxy 3 -1.324958 1 C s + 18 1.230731 2 C s 10 0.904507 1 C dxx + 20 -0.825804 2 C py 89 -0.820410 6 H s + 91 -0.707348 6 H py 13 -0.603743 1 C dyy + 90 0.539396 6 H px 53 0.475038 4 Cl s + + Vector 87 Occ=0.000000D+00 E= 2.546624D+00 + MO Center= 5.2D-01, -1.3D+00, 1.0D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.209041 2 C s 89 -1.344148 6 H s + 91 -1.343965 6 H py 25 -1.188390 2 C dxx + 88 -1.145035 6 H s 20 -1.127128 2 C py + 28 1.017559 2 C dyy 17 0.824815 2 C s + 3 -0.763881 1 C s 30 -0.761237 2 C dzz + + Vector 88 Occ=0.000000D+00 E= 2.707403D+00 + MO Center= -5.4D-02, -3.6D-01, -3.4D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.954873 1 C s 2 1.334789 1 C s + 13 -1.320106 1 C dyy 15 -1.182345 1 C dzz + 28 -1.157087 2 C dyy 10 -1.069707 1 C dxx + 17 1.047021 2 C s 18 1.029091 2 C s + 30 -0.754704 2 C dzz 89 -0.660640 6 H s + + Vector 89 Occ=0.000000D+00 E= 3.065421D+00 + MO Center= 2.5D-01, -5.9D-01, 2.1D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.396530 2 C s 3 -2.863294 1 C s + 28 -1.967863 2 C dyy 10 1.428953 1 C dxx + 25 -1.407113 2 C dxx 13 1.101726 1 C dyy + 30 -1.035238 2 C dzz 15 0.844482 1 C dzz + 7 -0.822784 1 C px 8 0.780355 1 C py + + Vector 90 Occ=0.000000D+00 E= 4.005397D+00 + MO Center= 3.0D-02, 2.8D-01, 6.4D-07, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.663002 4 Cl s 71 2.371592 5 Cl s + 33 2.183299 3 Cl s 66 -1.462379 4 Cl dyy + 63 -1.445454 4 Cl dxx 68 -1.440661 4 Cl dzz + 82 -1.298653 5 Cl dxx 85 -1.286323 5 Cl dyy + 87 -1.284875 5 Cl dzz 44 -1.212571 3 Cl dxx + + Vector 91 Occ=0.000000D+00 E= 4.142184D+00 + MO Center= -2.5D-02, -6.0D-01, 2.5D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.993865 3 Cl s 71 -2.805935 5 Cl s + 44 -1.734060 3 Cl dxx 47 -1.725206 3 Cl dyy + 49 -1.728904 3 Cl dzz 34 1.654091 3 Cl s + 82 1.620698 5 Cl dxx 85 1.599673 5 Cl dyy + 87 1.600242 5 Cl dzz 72 -1.434600 5 Cl s + + Vector 92 Occ=0.000000D+00 E= 4.222713D+00 + MO Center= -1.3D-01, 7.3D-01, -4.3D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.101500 4 Cl s 53 2.205139 4 Cl s + 66 -1.883690 4 Cl dyy 71 -1.873896 5 Cl s + 63 -1.855878 4 Cl dxx 68 -1.846505 4 Cl dzz + 33 -1.742678 3 Cl s 8 -1.733992 1 C py + 34 -1.397416 3 Cl s 72 -1.290580 5 Cl s + center of mass -------------- @@ -934,39 +1421,112 @@ task dft energy moments of inertia (a.u.) ------------------ 485.619892866209 -4.802683739175 -0.191482623359 - -4.802683739175 1235.085508017876 0.016380550691 - -0.191482623359 0.016380550691 1720.705339946827 - + -4.802683739175 1235.085508017877 0.016380550691 + -0.191482623359 0.016380550691 1720.705339946829 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - + 1 1 0 0 -0.020160 -0.010070 -0.010070 -0.000021 1 0 1 0 -0.345401 -0.172693 -0.172693 -0.000015 1 0 0 1 0.000027 0.000014 0.000014 -0.000002 - + 2 2 0 0 -37.328430 -319.335630 -319.335630 601.342831 2 1 1 0 0.160814 0.080468 0.080468 -0.000122 2 1 0 1 0.000025 -0.046641 -0.046641 0.093306 2 0 2 0 -34.345306 -139.154960 -139.154960 243.964615 2 0 1 1 -0.000092 0.004234 0.004234 -0.008560 2 0 0 2 -37.564600 -18.782307 -18.782307 0.000015 - - Parallel integral file used 140 records with 0 large values - - +------------------------------------------------------------ +EAF file 0: "./trichloro_dat.aoints.0" size=6815744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 13 1 0 12 12 + data(b): 6.82e+06 5.24e+05 0.00e+00 6.29e+06 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 142 records with 0 large values + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 64 + Alpha electrons : 32 + Beta electrons : 32 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 92 + number of shells: 39 + 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 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + Cl 1.00 88 11.0 590 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 407 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.1) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + + NWChem DFT Gradient Module -------------------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + charge = 0.00 wavefunction = closed shell @@ -983,18 +1543,18 @@ task dft energy 4 Cl -0.695482 3.103661 -0.000214 0.000055 0.000233 0.000002 5 Cl 4.363602 -0.659813 0.000724 -0.000054 -0.000028 0.000001 6 H 1.029706 -3.782109 0.000282 -0.000010 0.000001 0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.25 | + | CPU | 0.00 | 2.95 | ---------------------------------------- - | WALL | 0.01 | 7.25 | + | WALL | 0.01 | 2.95 | ---------------------------------------- @ Step Energy Delta E Gmax Grms Xrms Xmax Walltime @ ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 0 -1457.33631996 0.0D+00 0.00023 0.00007 0.00000 0.00000 37.5 +@ 0 -1457.33631996 0.0D+00 0.00023 0.00007 0.00000 0.00000 9.2 ok ok ok ok @@ -1003,7 +1563,7 @@ task dft energy -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35375 -0.00009 @@ -1021,15 +1581,15 @@ task dft energy 13 Torsion 3 1 2 6 0.00144 0.00000 14 Torsion 4 1 2 5 -0.00108 -0.00000 15 Torsion 4 1 2 6 179.99645 -0.00000 - - + + NWChem DFT Module ----------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1042,7 +1602,7 @@ task dft energy Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1057,15 +1617,15 @@ task dft energy Maximum number of iterations: *** AO basis - number of functions: 92 number of shells: 39 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1079,13 +1639,13 @@ task dft energy Grid pruning is: on Number of quadrature shells: 407 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1094,68 +1654,167 @@ task dft energy dE on: start ASAP start dE off: 2 iters *** iters *** iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : Trichloroethene BLYP/DZVP2 solvated (UA Radii) - Time after variat. SCF: 30.6 - Time prior to 1st pass: 30.6 + Time after variat. SCF: 9.3 + Time prior to 1st pass: 9.3 Integral file = ./trichloro_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 287 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 73 Max. records in file = 143624 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.470D+05 #integrals = 6.118D+06 #direct = 0.0% #cached =100.0% +File balance: exchanges= 3 moved= 42 time= 0.0 + + Grid_pts file = ./trichloro_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 87 Max. recs in file = ********* + Max. records in memory = 23 Max. recs in file = 765926 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 8.03 8034226 Stack Space remaining (MW): 13.11 13106556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ - d= 0,ls=0.0,diis 1 -1457.3363201060 -1.77D+03 1.42D-05 3.36D-07 34.8 - d= 0,ls=0.0,diis 2 -1457.3363201789 -7.28D-08 7.82D-06 1.40D-07 36.4 + d= 0,ls=0.0,diis 1 -1457.3363201014 -1.77D+03 1.42D-05 3.36D-07 10.7 + d= 0,ls=0.0,diis 2 -1457.3363201742 -7.28D-08 7.82D-06 1.40D-07 11.0 - Total DFT energy = -1457.336320178852 - One electron energy = -2628.064266633242 - Coulomb energy = 955.223539535347 - Exchange-Corr. energy = -95.699745576329 - Nuclear repulsion energy = 311.204152495373 + Total DFT energy = -1457.336320174209 + One electron energy = -2628.064268441854 + Coulomb energy = 955.223540485875 + Exchange-Corr. energy = -95.699745580844 + Nuclear repulsion energy = 311.204153362615 - Numeric. integr. density = 63.999999319748 + Numeric. integr. density = 63.999999308800 + + Total iterative time = 1.7s - Total iterative time = 5.8s - DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.007925D+02 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.997583 4 Cl s + + Vector 2 Occ=2.000000D+00 E=-1.007917D+02 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.997583 3 Cl s + + Vector 3 Occ=2.000000D+00 E=-1.007854D+02 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.997584 5 Cl s + + Vector 4 Occ=2.000000D+00 E=-1.006237D+01 + MO Center= -4.3D-01, -1.1D-01, -9.1D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002081 1 C s + + Vector 5 Occ=2.000000D+00 E=-1.001738D+01 + MO Center= 6.5D-01, -9.2D-01, 1.1D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.002043 2 C s + + Vector 6 Occ=2.000000D+00 E=-9.209962D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.044704 4 Cl s 50 -0.307117 4 Cl s + + Vector 7 Occ=2.000000D+00 E=-9.209141D+00 + MO Center= -2.0D+00, -8.1D-01, -2.9D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.044690 3 Cl s 31 -0.307117 3 Cl s + + Vector 8 Occ=2.000000D+00 E=-9.202492D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.044671 5 Cl s 69 -0.307121 5 Cl s + + Vector 9 Occ=2.000000D+00 E=-7.049161D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.996051 4 Cl py 54 0.040975 4 Cl px + + Vector 10 Occ=2.000000D+00 E=-7.048358D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910274 3 Cl px 36 0.406430 3 Cl py + + Vector 11 Occ=2.000000D+00 E=-7.041465D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.949361 5 Cl px 74 0.304182 5 Cl py + + Vector 12 Occ=2.000000D+00 E=-7.036790D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.997076 4 Cl pz + + Vector 13 Occ=2.000000D+00 E=-7.036066D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.996241 4 Cl px 55 -0.040981 4 Cl py + + Vector 14 Occ=2.000000D+00 E=-7.035703D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.997078 3 Cl pz + + Vector 15 Occ=2.000000D+00 E=-7.035509D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.910448 3 Cl py 35 -0.406507 3 Cl px + + Vector 16 Occ=2.000000D+00 E=-7.029578D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.997076 5 Cl pz + Vector 17 Occ=2.000000D+00 E=-7.028625D+00 MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.949539 5 Cl py 73 -0.304242 5 Cl px - + Vector 18 Occ=2.000000D+00 E=-8.503653D-01 MO Center= -4.6D-01, 7.7D-02, -8.4D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1164,16 +1823,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 2 0.283905 1 C s 51 0.189784 4 Cl s 32 0.177630 3 Cl s 53 0.176974 4 Cl s 17 0.169310 2 C s 71 0.164043 5 Cl s - 34 0.163096 3 Cl s - + 34 0.163096 3 Cl s 1 -0.132571 1 C s + Vector 19 Occ=2.000000D+00 E=-7.985007D-01 MO Center= 1.2D+00, -4.4D-01, 2.0D-04, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.498658 5 Cl s 70 0.300929 5 Cl s 72 0.300549 5 Cl s 33 -0.229451 3 Cl s - 17 0.181636 2 C s - + 17 0.181636 2 C s 34 -0.140898 3 Cl s + 32 -0.138490 3 Cl s 52 -0.124334 4 Cl s + 19 0.122095 2 C px 76 0.107666 5 Cl px + Vector 20 Occ=2.000000D+00 E=-7.737591D-01 MO Center= -9.7D-01, 4.1D-01, -1.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1181,8 +1842,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 52 0.457899 4 Cl s 33 -0.413516 3 Cl s 53 0.290100 4 Cl s 51 0.273919 4 Cl s 34 -0.265803 3 Cl s 32 -0.247999 3 Cl s - 5 0.171800 1 C py - + 5 0.171800 1 C py 4 0.087393 1 C px + 50 -0.069233 4 Cl s 58 0.067234 4 Cl py + Vector 21 Occ=2.000000D+00 E=-6.681088D-01 MO Center= 2.4D-01, -4.5D-01, 4.0D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1192,7 +1854,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 72 -0.210800 5 Cl s 4 0.190633 1 C px 19 -0.189120 2 C px 52 -0.182439 4 Cl s 34 -0.178717 3 Cl s 70 -0.174355 5 Cl s - + Vector 22 Occ=2.000000D+00 E=-5.237047D-01 MO Center= 9.9D-02, -2.7D-01, 1.7D-05, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1202,7 +1864,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 17 -0.216589 2 C s 18 -0.211379 2 C s 52 -0.211372 4 Cl s 53 -0.187404 4 Cl s 88 -0.186597 6 H s 38 -0.161868 3 Cl px - + Vector 23 Occ=2.000000D+00 E=-4.591886D-01 MO Center= -4.6D-01, -6.8D-01, -5.6D-05, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1211,7 +1873,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 0.354304 3 Cl px 76 0.184800 5 Cl px 34 0.178479 3 Cl s 33 0.170512 3 Cl s 88 -0.163520 6 H s 39 0.161897 3 Cl py - + 35 -0.142411 3 Cl px 57 -0.136989 4 Cl px + Vector 24 Occ=2.000000D+00 E=-4.425992D-01 MO Center= 5.2D-01, 1.8D-01, 6.7D-05, r^2= 3.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1220,7 +1883,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 19 0.362496 2 C px 76 0.307290 5 Cl px 53 -0.178083 4 Cl s 77 0.173979 5 Cl py 72 -0.167490 5 Cl s 4 -0.155801 1 C px - + 55 -0.147167 4 Cl py 39 -0.133139 3 Cl py + Vector 25 Occ=2.000000D+00 E=-3.864570D-01 MO Center= 3.1D-01, -3.1D-01, 5.6D-05, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1229,16 +1893,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 -0.323238 3 Cl px 20 0.272887 2 C py 5 -0.214702 1 C py 19 0.213004 2 C px 4 -0.175446 1 C px 88 -0.169642 6 H s - 73 -0.163536 5 Cl px - + 73 -0.163536 5 Cl px 39 -0.146799 3 Cl py + Vector 26 Occ=2.000000D+00 E=-3.774512D-01 MO Center= -3.1D-01, -2.9D-02, -6.4D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.427883 1 C pz 59 -0.345458 4 Cl pz 40 -0.329820 3 Cl pz 21 0.289790 2 C pz - 78 -0.219602 5 Cl pz - + 78 -0.219602 5 Cl pz 56 0.134337 4 Cl pz + 37 0.128277 3 Cl pz 62 0.115708 4 Cl pz + 43 0.110354 3 Cl pz 75 0.085681 5 Cl pz + Vector 27 Occ=2.000000D+00 E=-3.184362D-01 MO Center= 1.2D+00, -3.3D-01, 1.9D-04, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1246,7 +1912,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 0.630051 5 Cl pz 40 -0.317135 3 Cl pz 81 -0.251938 5 Cl pz 75 -0.242194 5 Cl pz 21 -0.236180 2 C pz 59 -0.224341 4 Cl pz - + 43 0.128282 3 Cl pz 37 0.121772 3 Cl pz + 56 0.085799 4 Cl pz 62 0.081215 4 Cl pz + Vector 28 Occ=2.000000D+00 E=-3.117574D-01 MO Center= -1.1D+00, 3.4D-01, -1.9D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1255,7 +1923,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 0.350138 3 Cl px 60 -0.208571 4 Cl px 54 -0.194999 4 Cl px 42 0.175724 3 Cl py 36 0.160523 3 Cl py 58 -0.152229 4 Cl py - + 41 -0.139937 3 Cl px 18 0.133405 2 C s + Vector 29 Occ=2.000000D+00 E=-2.997840D-01 MO Center= -1.1D+00, 5.0D-01, -1.9D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1263,7 +1932,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 59 -0.592816 4 Cl pz 40 0.542647 3 Cl pz 62 0.257104 4 Cl pz 43 -0.240975 3 Cl pz 56 0.226453 4 Cl pz 37 -0.207515 3 Cl pz - + 78 0.055033 5 Cl pz 14 0.044772 1 C dyz + 21 -0.039378 2 C pz + Vector 30 Occ=2.000000D+00 E=-2.926762D-01 MO Center= 6.0D-01, -2.4D-01, 1.0D-04, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1271,8 +1942,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 77 0.560249 5 Cl py 39 0.429550 3 Cl py 57 0.307160 4 Cl px 80 -0.246333 5 Cl py 74 -0.214277 5 Cl py 42 -0.186355 3 Cl py - 36 -0.163645 3 Cl py - + 36 -0.163645 3 Cl py 60 -0.133124 4 Cl px + 20 0.130506 2 C py 54 -0.117193 4 Cl px + Vector 31 Occ=2.000000D+00 E=-2.809402D-01 MO Center= 3.6D-01, 2.2D-01, 4.8D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1281,8 +1953,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 39 0.379553 3 Cl py 60 -0.215614 4 Cl px 80 0.213918 5 Cl py 54 -0.190204 4 Cl px 74 0.186745 5 Cl py 76 0.186924 5 Cl px - 42 -0.165586 3 Cl py - + 42 -0.165586 3 Cl py 36 -0.144148 3 Cl py + Vector 32 Occ=2.000000D+00 E=-2.272288D-01 MO Center= 2.3D-01, -2.6D-01, 3.0D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1291,8 +1963,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 0.401090 5 Cl pz 40 0.338262 3 Cl pz 59 0.304577 4 Cl pz 81 -0.225636 5 Cl pz 43 -0.189189 3 Cl pz 62 -0.178490 4 Cl pz - 75 -0.151520 5 Cl pz - + 75 -0.151520 5 Cl pz 37 -0.127524 3 Cl pz + Vector 33 Occ=0.000000D+00 E=-6.436512D-02 MO Center= 1.4D-01, -4.5D-01, -7.5D-05, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1302,7 +1974,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 81 0.237207 5 Cl pz 62 -0.235559 4 Cl pz 43 -0.225242 3 Cl pz 78 -0.198912 5 Cl pz 59 0.193696 4 Cl pz 40 0.162884 3 Cl pz - + Vector 34 Occ=0.000000D+00 E=-5.681615D-02 MO Center= -9.4D-01, -1.6D-01, -6.4D-05, r^2= 4.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1312,8 +1984,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 0.452595 3 Cl px 4 -0.427761 1 C px 61 0.378339 4 Cl py 2 0.335711 1 C s 58 -0.285118 4 Cl py 7 -0.279867 1 C px - - Vector 35 Occ=0.000000D+00 E=-4.250704D-02 + + Vector 35 Occ=0.000000D+00 E=-4.250703D-02 MO Center= 5.5D-01, 2.6D-01, 6.8D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -1322,7 +1994,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 18 0.487172 2 C s 19 0.456452 2 C px 79 0.438124 5 Cl px 72 -0.433570 5 Cl s 58 -0.407626 4 Cl py 8 0.400852 1 C py - + Vector 36 Occ=0.000000D+00 E= 2.783736D-02 MO Center= 4.6D-01, -7.9D-01, 9.2D-05, r^2= 5.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1332,7 +2004,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 89 -0.571036 6 H s 79 0.545322 5 Cl px 23 0.509645 2 C py 3 -0.487736 1 C s 4 -0.459668 1 C px 5 -0.358389 1 C py - + Vector 37 Occ=0.000000D+00 E= 1.028658D-01 MO Center= 5.7D-01, -8.5D-01, 1.1D-04, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1342,7 +2014,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 23 -1.086213 2 C py 8 -0.989632 1 C py 72 -0.718549 5 Cl s 53 0.643918 4 Cl s 34 0.397300 3 Cl s 61 -0.390706 4 Cl py - + Vector 38 Occ=0.000000D+00 E= 1.453233D-01 MO Center= 1.5D-01, -1.2D+00, 3.9D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1352,7 +2024,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 8 -0.488778 1 C py 41 0.441821 3 Cl px 19 -0.375280 2 C px 7 0.304438 1 C px 61 0.291499 4 Cl py 34 0.284119 3 Cl s - + Vector 39 Occ=0.000000D+00 E= 1.759596D-01 MO Center= -4.1D-01, 4.4D-01, -1.2D-04, r^2= 5.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1362,7 +2034,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 34 0.704559 3 Cl s 22 -0.607802 2 C px 61 0.571173 4 Cl py 5 -0.492207 1 C py 72 0.401782 5 Cl s 41 0.384544 3 Cl px - + Vector 40 Occ=0.000000D+00 E= 1.837560D-01 MO Center= 2.3D-01, -7.0D-01, 1.8D-05, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1370,8 +2042,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 24 0.851911 2 C pz 21 -0.615409 2 C pz 9 0.481035 1 C pz 6 -0.377710 1 C pz 40 0.214664 3 Cl pz 59 0.181872 4 Cl pz - 78 0.172141 5 Cl pz - + 78 0.172141 5 Cl pz 81 -0.090043 5 Cl pz + 37 -0.065192 3 Cl pz 56 -0.055702 4 Cl pz + Vector 41 Occ=0.000000D+00 E= 2.122484D-01 MO Center= -4.5D-01, -4.3D-01, -8.3D-05, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1381,7 +2054,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 3 -0.906041 1 C s 72 0.706355 5 Cl s 8 0.643289 1 C py 60 -0.606491 4 Cl px 42 0.505207 3 Cl py 41 0.471218 3 Cl px - + Vector 42 Occ=0.000000D+00 E= 2.231837D-01 MO Center= 4.2D-01, -5.6D-01, 5.7D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1391,7 +2064,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 7 -1.255744 1 C px 22 1.174622 2 C px 53 1.003713 4 Cl s 34 -0.782899 3 Cl s 72 -0.765021 5 Cl s 61 -0.572911 4 Cl py - + Vector 43 Occ=0.000000D+00 E= 2.570051D-01 MO Center= -8.5D-02, -4.2D-01, -2.1D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1400,7 +2073,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 6 -0.608882 1 C pz 21 0.500374 2 C pz 59 0.285726 4 Cl pz 81 0.222866 5 Cl pz 43 -0.205585 3 Cl pz 40 0.166435 3 Cl pz - + 62 -0.097984 4 Cl pz 56 -0.083550 4 Cl pz + Vector 44 Occ=0.000000D+00 E= 2.874865D-01 MO Center= 3.6D-01, -2.7D-01, 7.7D-05, r^2= 9.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1410,7 +2084,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 76 0.612034 5 Cl px 38 0.602069 3 Cl px 7 -0.489850 1 C px 80 0.443365 5 Cl py 60 0.404763 4 Cl px 72 -0.346775 5 Cl s - + Vector 45 Occ=0.000000D+00 E= 3.001338D-01 MO Center= -2.1D-01, 8.2D-01, -5.6D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1420,7 +2094,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 89 0.542576 6 H s 79 0.485970 5 Cl px 23 0.442359 2 C py 18 -0.430743 2 C s 39 -0.371917 3 Cl py 80 0.366398 5 Cl py - + Vector 46 Occ=0.000000D+00 E= 3.286004D-01 MO Center= 6.1D-01, 4.0D-01, 8.1D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1430,7 +2104,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 57 -0.660469 4 Cl px 80 -0.618466 5 Cl py 18 -0.570430 2 C s 7 0.567216 1 C px 76 0.490825 5 Cl px 42 0.481455 3 Cl py - + Vector 47 Occ=0.000000D+00 E= 3.382116D-01 MO Center= 2.6D-01, -3.8D-02, 5.0D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1439,18 +2113,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 0.710673 5 Cl pz 40 -0.621498 3 Cl pz 62 0.621762 4 Cl pz 59 0.527933 4 Cl pz 24 -0.362897 2 C pz 75 -0.192157 5 Cl pz - 37 0.168182 3 Cl pz - + 37 0.168182 3 Cl pz 56 -0.142551 4 Cl pz + Vector 48 Occ=0.000000D+00 E= 3.425643D-01 MO Center= -5.3D-01, -3.6D-01, -6.0D-05, r^2= 4.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 3 1.021946 1 C s 42 0.798829 3 Cl py + 3 1.021945 1 C s 42 0.798829 3 Cl py 8 -0.749775 1 C py 53 0.710300 4 Cl s 17 -0.514125 2 C s 39 0.437655 3 Cl py 23 -0.422646 2 C py 89 -0.409496 6 H s 80 0.373881 5 Cl py 52 -0.348261 4 Cl s - + Vector 49 Occ=0.000000D+00 E= 3.568111D-01 MO Center= 7.4D-01, -2.2D-01, 1.2D-04, r^2= 4.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1460,27 +2134,27 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 77 0.468340 5 Cl py 23 -0.400414 2 C py 19 0.371976 2 C px 4 0.363001 1 C px 58 -0.362957 4 Cl py 18 -0.341318 2 C s - + Vector 50 Occ=0.000000D+00 E= 3.759184D-01 MO Center= -1.3D+00, -1.2D-01, -1.4D-04, r^2= 6.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 9 1.378375 1 C pz 43 -1.334258 3 Cl pz + 9 1.378375 1 C pz 43 -1.334259 3 Cl pz 62 -0.950294 4 Cl pz 40 -0.822624 3 Cl pz 59 -0.513446 4 Cl pz 81 -0.360073 5 Cl pz 24 -0.309514 2 C pz 78 -0.293047 5 Cl pz 6 -0.266120 1 C pz 37 0.216460 3 Cl pz - + Vector 51 Occ=0.000000D+00 E= 3.768760D-01 MO Center= -1.0D+00, -4.9D-01, -2.2D-04, r^2= 5.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 42 -1.128723 3 Cl py 8 1.083025 1 C py 18 0.784755 2 C s 39 -0.786932 3 Cl py - 23 -0.737656 2 C py 89 -0.689170 6 H s + 23 -0.737656 2 C py 89 -0.689169 6 H s 3 0.608491 1 C s 60 -0.520379 4 Cl px 34 0.509479 3 Cl s 20 -0.336284 2 C py - + Vector 52 Occ=0.000000D+00 E= 3.917129D-01 MO Center= 9.3D-01, 6.2D-01, 1.2D-04, r^2= 6.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1490,7 +2164,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 -0.747104 5 Cl pz 59 0.725852 4 Cl pz 40 -0.228363 3 Cl pz 75 0.197016 5 Cl pz 67 0.192271 4 Cl dyz 56 -0.190807 4 Cl pz - + Vector 53 Occ=0.000000D+00 E= 4.088647D-01 MO Center= 5.7D-01, 2.0D-01, 7.8D-05, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1500,7 +2174,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 18 -0.930223 2 C s 60 0.932051 4 Cl px 77 -0.685425 5 Cl py 57 0.600787 4 Cl px 34 -0.569959 3 Cl s 19 0.396967 2 C px - + Vector 54 Occ=0.000000D+00 E= 4.587723D-01 MO Center= 4.3D-02, -1.4D-01, -7.2D-06, r^2= 7.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1510,7 +2184,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 18 -1.745543 2 C s 7 -1.522516 1 C px 72 -0.958273 5 Cl s 34 -0.833490 3 Cl s 41 0.637056 3 Cl px 38 0.603632 3 Cl px - + Vector 55 Occ=0.000000D+00 E= 6.504495D-01 MO Center= -6.8D-01, 2.5D-01, -1.2D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -1519,38 +2193,421 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 14 -0.569417 1 C dyz 84 0.440794 5 Cl dxz 12 -0.343022 1 C dxz 48 0.252300 3 Cl dyz 27 -0.229834 2 C dxz 29 -0.163756 2 C dyz - + 59 -0.120505 4 Cl pz 86 0.118346 5 Cl dyz + + Vector 56 Occ=0.000000D+00 E= 7.055138D-01 + MO Center= 1.0D+00, -4.8D-01, 1.7D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.177320 5 Cl dxz 46 -0.576068 3 Cl dxz + 27 -0.511340 2 C dxz 86 0.467146 5 Cl dyz + 48 -0.436632 3 Cl dyz 12 0.326073 1 C dxz + 65 0.238779 4 Cl dxz 81 -0.187822 5 Cl pz + 78 -0.179200 5 Cl pz 43 -0.170207 3 Cl pz + + Vector 57 Occ=0.000000D+00 E= 7.125105D-01 + MO Center= -3.7D-01, -3.7D-01, -5.4D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.594598 1 C s 72 -1.901757 5 Cl s + 22 1.400513 2 C px 34 -1.379610 3 Cl s + 53 -1.275750 4 Cl s 2 -1.048290 1 C s + 71 0.760871 5 Cl s 7 -0.670531 1 C px + 45 0.586701 3 Cl dxy 61 0.561535 4 Cl py + + Vector 58 Occ=0.000000D+00 E= 7.407207D-01 + MO Center= -6.1D-02, -3.0D-01, -9.7D-06, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.459756 3 Cl s 7 1.498317 1 C px + 18 -1.363959 2 C s 72 -1.143070 5 Cl s + 33 -0.954108 3 Cl s 53 -0.769969 4 Cl s + 22 0.626182 2 C px 89 0.568694 6 H s + 8 0.551047 1 C py 44 -0.472551 3 Cl dxx + + Vector 59 Occ=0.000000D+00 E= 7.484400D-01 + MO Center= 6.1D-01, 3.2D-01, 7.3D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.627252 2 C s 72 -2.125271 5 Cl s + 53 2.090003 4 Cl s 3 -1.657703 1 C s + 89 -1.240702 6 H s 22 1.044446 2 C px + 8 -1.012649 1 C py 71 0.796838 5 Cl s + 52 -0.741140 4 Cl s 17 -0.654237 2 C s + + Vector 60 Occ=0.000000D+00 E= 7.605884D-01 + MO Center= 3.2D-01, 8.8D-02, 4.8D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.731551 5 Cl dxz 48 0.707016 3 Cl dyz + 67 -0.707913 4 Cl dyz 65 -0.636273 4 Cl dxz + 86 -0.637581 5 Cl dyz 9 -0.368531 1 C pz + 29 -0.367248 2 C dyz 12 -0.311618 1 C dxz + 14 0.243597 1 C dyz 62 0.230882 4 Cl pz + + Vector 61 Occ=0.000000D+00 E= 7.838149D-01 + MO Center= -8.4D-01, 7.4D-01, -1.6D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.371631 4 Cl dxz 48 0.974821 3 Cl dyz + 86 -0.304906 5 Cl dyz 46 -0.240325 3 Cl dxz + 84 0.090419 5 Cl dxz 67 0.062055 4 Cl dyz + 43 0.054581 3 Cl pz 62 -0.043926 4 Cl pz + 40 0.042306 3 Cl pz 59 -0.029740 4 Cl pz + + Vector 62 Occ=0.000000D+00 E= 7.856212D-01 + MO Center= 1.8D-02, -7.1D-02, -2.0D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.527196 2 C s 72 -0.957301 5 Cl s + 8 0.617040 1 C py 53 -0.618501 4 Cl s + 45 -0.611197 3 Cl dxy 17 -0.492200 2 C s + 85 -0.445047 5 Cl dyy 87 0.445348 5 Cl dzz + 64 0.412328 4 Cl dxy 63 -0.390266 4 Cl dxx + + Vector 63 Occ=0.000000D+00 E= 7.884044D-01 + MO Center= -3.6D-01, -2.6D-01, -4.5D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.034712 3 Cl dyz 86 0.947873 5 Cl dyz + 46 -0.676895 3 Cl dxz 65 -0.637197 4 Cl dxz + 67 0.281908 4 Cl dyz 84 -0.243465 5 Cl dxz + 24 0.171825 2 C pz 27 -0.087090 2 C dxz + 29 0.081067 2 C dyz 9 -0.069015 1 C pz + + Vector 64 Occ=0.000000D+00 E= 7.922477D-01 + MO Center= -7.3D-01, 1.9D-01, -1.3D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.851351 2 C s 53 -1.491830 4 Cl s + 7 -1.109538 1 C px 34 -1.092322 3 Cl s + 8 0.827164 1 C py 23 0.668605 2 C py + 17 -0.643496 2 C s 52 0.570567 4 Cl s + 47 0.511427 3 Cl dyy 89 0.494896 6 H s + + Vector 65 Occ=0.000000D+00 E= 8.022232D-01 + MO Center= 8.4D-01, -3.8D-01, 1.4D-04, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.968529 6 H s 18 -1.607489 2 C s + 23 1.444191 2 C py 3 -1.120974 1 C s + 83 0.904776 5 Cl dxy 22 -0.683128 2 C px + 80 -0.672386 5 Cl py 64 -0.604046 4 Cl dxy + 72 0.546679 5 Cl s 17 0.400579 2 C s + + Vector 66 Occ=0.000000D+00 E= 8.095372D-01 + MO Center= 4.6D-01, 7.2D-02, 8.2D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 1.125345 5 Cl dyz 67 -0.791973 4 Cl dyz + 46 0.774879 3 Cl dxz 9 -0.593391 1 C pz + 65 0.448129 4 Cl dxz 62 0.299983 4 Cl pz + 43 0.272603 3 Cl pz 24 0.262780 2 C pz + 12 -0.259422 1 C dxz 14 0.173669 1 C dyz + + Vector 67 Occ=0.000000D+00 E= 8.300446D-01 + MO Center= 8.4D-01, 3.4D-02, 1.2D-04, r^2= 4.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.489809 2 C s 3 -2.045191 1 C s + 72 -1.141788 5 Cl s 7 -0.848709 1 C px + 23 0.842551 2 C py 53 0.815579 4 Cl s + 8 -0.648094 1 C py 85 0.634379 5 Cl dyy + 17 -0.547592 2 C s 68 0.452424 4 Cl dzz + + Vector 68 Occ=0.000000D+00 E= 8.381068D-01 + MO Center= -7.5D-02, -1.6D-01, -1.2D-05, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 1.623282 2 C py 89 1.622034 6 H s + 3 -0.977040 1 C s 72 -0.857623 5 Cl s + 83 0.813547 5 Cl dxy 64 0.699505 4 Cl dxy + 45 -0.621541 3 Cl dxy 47 -0.414089 3 Cl dyy + 80 -0.373260 5 Cl py 42 -0.360907 3 Cl py + + Vector 69 Occ=0.000000D+00 E= 8.478044D-01 + MO Center= -7.8D-01, 2.5D-01, -1.4D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.968094 2 C s 7 -1.847108 1 C px + 8 1.472155 1 C py 3 -0.879150 1 C s + 53 -0.780761 4 Cl s 64 -0.726517 4 Cl dxy + 34 -0.705109 3 Cl s 60 0.607841 4 Cl px + 89 -0.544089 6 H s 44 0.512679 3 Cl dxx + + Vector 70 Occ=0.000000D+00 E= 8.964148D-01 + MO Center= -1.6D-01, -4.5D-01, -3.1D-05, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 5.193508 2 C s 3 -4.444456 1 C s + 8 2.868157 1 C py 22 -2.128823 2 C px + 53 -1.646459 4 Cl s 34 1.326036 3 Cl s + 89 -1.088433 6 H s 2 1.079920 1 C s + 17 -1.081558 2 C s 23 -0.816499 2 C py + + Vector 71 Occ=0.000000D+00 E= 9.409113D-01 + MO Center= 2.0D-01, -1.3D-01, 2.6D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.874077 4 Cl s 8 -1.561341 1 C py + 3 -1.496359 1 C s 23 1.177489 2 C py + 45 0.859857 3 Cl dxy 89 0.862438 6 H s + 18 -0.609445 2 C s 52 -0.606538 4 Cl s + 64 0.556607 4 Cl dxy 61 -0.484423 4 Cl py + + Vector 72 Occ=0.000000D+00 E= 1.006851D+00 + MO Center= 1.7D-01, -6.3D-01, 2.6D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 3.177074 6 H s 23 3.059228 2 C py + 34 -2.668983 3 Cl s 7 -2.654246 1 C px + 8 -1.669013 1 C py 22 1.395697 2 C px + 72 -1.376369 5 Cl s 33 0.913681 3 Cl s + 88 -0.703698 6 H s 53 0.575891 4 Cl s + + Vector 73 Occ=0.000000D+00 E= 1.044929D+00 + MO Center= -3.3D-01, -6.5D-01, -6.3D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.626661 3 Cl s 72 -2.275276 5 Cl s + 89 1.575167 6 H s 23 1.305788 2 C py + 7 1.172824 1 C px 33 -1.118556 3 Cl s + 71 1.003947 5 Cl s 18 -0.928821 2 C s + 3 -0.879262 1 C s 41 0.881593 3 Cl px + + Vector 74 Occ=0.000000D+00 E= 1.052148D+00 + MO Center= 4.5D-02, -8.1D-01, 5.4D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.938901 2 C dyz 9 -0.643249 1 C pz + 46 0.608997 3 Cl dxz 24 0.581141 2 C pz + 12 0.519899 1 C dxz 67 -0.419592 4 Cl dyz + 48 0.402004 3 Cl dyz 92 -0.380481 6 H pz + 84 0.356053 5 Cl dxz 43 0.287145 3 Cl pz + + Vector 75 Occ=0.000000D+00 E= 1.086467D+00 + MO Center= 6.9D-02, 7.3D-01, -2.3D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.760830 4 Cl s 8 -2.844881 1 C py + 72 -1.948003 5 Cl s 34 -1.856898 3 Cl s + 22 1.501546 2 C px 52 -1.446414 4 Cl s + 23 1.243316 2 C py 61 -1.098704 4 Cl py + 7 -0.939431 1 C px 71 0.743515 5 Cl s + + Vector 76 Occ=0.000000D+00 E= 1.204450D+00 + MO Center= 4.4D-01, -3.1D-01, 6.0D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.978100 2 C dxz 14 0.957311 1 C dyz + 84 0.743666 5 Cl dxz 67 0.649770 4 Cl dyz + 29 0.298588 2 C dyz 86 0.268657 5 Cl dyz + 81 -0.191543 5 Cl pz 12 -0.173397 1 C dxz + 21 0.168105 2 C pz 24 0.164867 2 C pz + + Vector 77 Occ=0.000000D+00 E= 1.324278D+00 + MO Center= 5.7D-01, -1.1D+00, 1.1D-04, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.537566 5 Cl s 22 -1.100736 2 C px + 26 -0.816354 2 C dxy 90 0.640246 6 H px + 89 -0.585099 6 H s 7 0.540108 1 C px + 18 -0.533946 2 C s 11 -0.528244 1 C dxy + 19 -0.450898 2 C px 23 -0.440909 2 C py + + Vector 78 Occ=0.000000D+00 E= 1.374622D+00 + MO Center= -2.5D-01, -5.6D-01, -3.7D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.213690 1 C dxz 14 0.783950 1 C dyz + 46 0.605558 3 Cl dxz 92 0.511441 6 H pz + 67 0.427256 4 Cl dyz 84 -0.264941 5 Cl dxz + 24 -0.261036 2 C pz 27 -0.241868 2 C dxz + 48 0.222241 3 Cl dyz 21 -0.207503 2 C pz + + Vector 79 Occ=0.000000D+00 E= 1.506648D+00 + MO Center= -2.8D-02, -6.7D-01, 2.1D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.749649 1 C s 34 -1.682436 3 Cl s + 89 0.888442 6 H s 7 -0.849921 1 C px + 53 -0.849343 4 Cl s 23 0.777486 2 C py + 72 -0.779145 5 Cl s 18 0.762945 2 C s + 15 -0.725280 1 C dzz 30 -0.697237 2 C dzz + + Vector 80 Occ=0.000000D+00 E= 1.581278D+00 + MO Center= -3.0D-02, -5.8D-01, -3.5D-06, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.569491 6 H s 23 1.268498 2 C py + 18 -1.101003 2 C s 8 -0.997497 1 C py + 34 -0.987950 3 Cl s 53 0.872895 4 Cl s + 7 -0.840287 1 C px 10 0.645840 1 C dxx + 13 -0.649016 1 C dyy 22 0.629990 2 C px + + Vector 81 Occ=0.000000D+00 E= 1.700649D+00 + MO Center= 1.3D-02, -6.0D-01, -4.9D-06, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.013096 2 C s 11 -1.427902 1 C dxy + 72 -0.921539 5 Cl s 17 -0.799341 2 C s + 53 -0.688796 4 Cl s 89 -0.643794 6 H s + 8 0.583666 1 C py 19 0.580633 2 C px + 3 0.559448 1 C s 90 -0.520402 6 H px + + Vector 82 Occ=0.000000D+00 E= 1.706311D+00 + MO Center= 2.5D-01, -7.7D-01, 5.1D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.437177 2 C dxz 14 -1.235392 1 C dyz + 12 0.643023 1 C dxz 92 0.573483 6 H pz + 21 -0.356540 2 C pz 84 0.355152 5 Cl dxz + 29 0.348308 2 C dyz 67 -0.339932 4 Cl dyz + 24 -0.206495 2 C pz 6 0.196884 1 C pz + + Vector 83 Occ=0.000000D+00 E= 1.843442D+00 + MO Center= 2.3D-02, -5.9D-01, -1.6D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.645813 1 C s 18 -2.398533 2 C s + 15 -1.030855 1 C dzz 23 -1.008483 2 C py + 72 0.889020 5 Cl s 89 -0.850045 6 H s + 30 0.811950 2 C dzz 53 -0.726386 4 Cl s + 20 -0.635804 2 C py 34 -0.630728 3 Cl s + + Vector 84 Occ=0.000000D+00 E= 1.864039D+00 + MO Center= 3.9D-01, -1.0D+00, 8.2D-05, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.721788 2 C dyz 12 -1.163309 1 C dxz + 92 0.769421 6 H pz 27 -0.702247 2 C dxz + 14 0.422493 1 C dyz 6 -0.265363 1 C pz + 46 -0.166587 3 Cl dxz 48 -0.130556 3 Cl dyz + 86 -0.117906 5 Cl dyz 65 0.073673 4 Cl dxz + + Vector 85 Occ=0.000000D+00 E= 2.048293D+00 + MO Center= 3.8D-01, -8.6D-01, 7.0D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.456758 2 C dxy 11 1.440170 1 C dxy + 89 -1.365036 6 H s 18 1.101587 2 C s + 23 -0.910500 2 C py 2 -0.818737 1 C s + 4 -0.740462 1 C px 25 0.723305 2 C dxx + 19 -0.676037 2 C px 17 0.637266 2 C s + + Vector 86 Occ=0.000000D+00 E= 2.235481D+00 + MO Center= 3.2D-01, -9.5D-01, 6.4D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.709983 2 C dxy 3 -1.327261 1 C s + 18 1.231696 2 C s 10 0.904600 1 C dxx + 20 -0.825493 2 C py 89 -0.820342 6 H s + 91 -0.707477 6 H py 13 -0.603699 1 C dyy + 90 0.539150 6 H px 25 0.473033 2 C dxx + + Vector 87 Occ=0.000000D+00 E= 2.546602D+00 + MO Center= 5.2D-01, -1.3D+00, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.208764 2 C s 89 -1.344525 6 H s + 91 -1.343931 6 H py 25 -1.188449 2 C dxx + 88 -1.144813 6 H s 20 -1.127155 2 C py + 28 1.017178 2 C dyy 17 0.825167 2 C s + 3 -0.761942 1 C s 30 -0.761396 2 C dzz + + Vector 88 Occ=0.000000D+00 E= 2.707510D+00 + MO Center= -5.4D-02, -3.6D-01, -2.0D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.954219 1 C s 2 1.334693 1 C s + 13 -1.320587 1 C dyy 15 -1.182120 1 C dzz + 28 -1.157765 2 C dyy 10 -1.069073 1 C dxx + 17 1.046671 2 C s 18 1.029410 2 C s + 30 -0.754684 2 C dzz 89 -0.660403 6 H s + + Vector 89 Occ=0.000000D+00 E= 3.065427D+00 + MO Center= 2.5D-01, -5.9D-01, 3.5D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.396365 2 C s 3 -2.863296 1 C s + 28 -1.967690 2 C dyy 10 1.428820 1 C dxx + 25 -1.407031 2 C dxx 13 1.102213 1 C dyy + 30 -1.035201 2 C dzz 15 0.844618 1 C dzz + 7 -0.822760 1 C px 8 0.780465 1 C py + + Vector 90 Occ=0.000000D+00 E= 4.005438D+00 + MO Center= 2.9D-02, 2.8D-01, -6.6D-06, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.661669 4 Cl s 71 2.371771 5 Cl s + 33 2.184677 3 Cl s 66 -1.461767 4 Cl dyy + 63 -1.444748 4 Cl dxx 68 -1.439931 4 Cl dzz + 82 -1.298753 5 Cl dxx 85 -1.286457 5 Cl dyy + 87 -1.285026 5 Cl dzz 44 -1.213311 3 Cl dxx + + Vector 91 Occ=0.000000D+00 E= 4.142215D+00 + MO Center= -2.3D-02, -6.0D-01, 1.7D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.992864 3 Cl s 71 -2.806998 5 Cl s + 44 -1.733482 3 Cl dxx 47 -1.724628 3 Cl dyy + 49 -1.728340 3 Cl dzz 34 1.653473 3 Cl s + 82 1.621329 5 Cl dxx 85 1.600282 5 Cl dyy + 87 1.600856 5 Cl dzz 72 -1.435258 5 Cl s + + Vector 92 Occ=0.000000D+00 E= 4.222717D+00 + MO Center= -1.3D-01, 7.3D-01, -4.8D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.102508 4 Cl s 53 2.206036 4 Cl s + 66 -1.884459 4 Cl dyy 71 -1.872084 5 Cl s + 63 -1.856462 4 Cl dxx 68 -1.847118 4 Cl dzz + 8 -1.734256 1 C py 33 -1.742777 3 Cl s + 34 -1.397421 3 Cl s 72 -1.289417 5 Cl s + center of mass -------------- - x = -0.00935812 y = 0.03552476 z = -0.00001080 + x = -0.00935812 y = 0.03552477 z = -0.00001080 moments of inertia (a.u.) ------------------ - 485.631436857515 -4.619464638439 -0.191725107324 - -4.619464638439 1235.092005027240 0.015995412121 - -0.191725107324 0.015995412121 1720.723381120979 - + 485.631429916296 -4.619475648689 -0.191725450570 + -4.619475648689 1235.092000667437 0.015996016255 + -0.191725450570 0.015996016255 1720.723369819692 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - + 1 1 0 0 -0.020410 -0.011644 -0.011644 0.002877 1 0 1 0 -0.344843 -0.168984 -0.168984 -0.006874 1 0 0 1 0.000013 0.000274 0.000274 -0.000534 - - 2 2 0 0 -37.333505 -319.339531 -319.339531 601.345556 - 2 1 1 0 0.159448 0.123954 0.123954 -0.088460 - 2 1 0 1 0.000028 -0.046699 -0.046699 0.093425 - 2 0 2 0 -34.345684 -139.157594 -139.157594 243.969504 - 2 0 1 1 -0.000085 0.004153 0.004153 -0.008390 - 2 0 0 2 -37.564570 -18.782292 -18.782292 0.000015 - - Parallel integral file used 141 records with 0 large values + 2 2 0 0 -37.333505 -319.339530 -319.339530 601.345554 + 2 1 1 0 0.159449 0.123952 0.123952 -0.088455 + 2 1 0 1 0.000028 -0.046699 -0.046699 0.093426 + 2 0 2 0 -34.345684 -139.157592 -139.157592 243.969501 + 2 0 1 1 -0.000084 0.004153 0.004153 -0.008390 + 2 0 0 2 -37.564570 -18.782292 -18.782292 0.000015 + + +------------------------------------------------------------ +EAF file 0: "./trichloro_dat.aoints.0" size=6815744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 13 1 0 12 12 + data(b): 6.82e+06 5.24e+05 0.00e+00 6.29e+06 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 142 records with 0 large values Line search: step= 1.00 grad=-2.7D-07 hess= 5.2D-08 energy= -1457.336320 mode=accept @@ -1559,46 +2616,46 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) -------- Step 1 -------- - - + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.43261233 -0.10647585 -0.00009150 - 2 C 6.0000 0.65186199 -0.91692104 0.00011269 - 3 Cl 17.0000 -2.05021961 -0.81422910 -0.00028817 - 4 Cl 17.0000 -0.36842449 1.64235227 -0.00011714 - 5 Cl 17.0000 2.30930862 -0.34940992 0.00037257 - 6 H 1.0000 0.54472782 -2.00138136 0.00014655 - + 2 C 6.0000 0.65186198 -0.91692104 0.00011269 + 3 Cl 17.0000 -2.05021962 -0.81422910 -0.00028817 + 4 Cl 17.0000 -0.36842447 1.64235226 -0.00011714 + 5 Cl 17.0000 2.30930861 -0.34940990 0.00037257 + 6 H 1.0000 0.54472782 -2.00138136 0.00014654 + Atomic Mass ----------- - + C 12.000000 Cl 34.968850 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 311.2041524954 + + Effective nuclear repulsion energy (a.u.) 311.2041533626 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0028774120 -0.0068737656 -0.0005344401 - - + 0.0028774902 -0.0068736696 -0.0005344941 + + NWChem DFT Module ----------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1613,17 +2670,78 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) The DFT is already converged - Total DFT energy = -1457.336320178852 + Total DFT energy = -1457.336320174209 + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 6 + No. of electrons : 64 + Alpha electrons : 32 + Beta electrons : 32 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: *** + AO basis - number of functions: 92 + number of shells: 39 + 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 + 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. + --- ---------- --------- --------- --------- + C 0.70 49 9.0 434 + Cl 1.00 88 11.0 590 + H 0.35 45 10.0 434 + Grid pruning is: on + Number of quadrature shells: 407 + Spatial weights used: Erf1 + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting(0.1) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters *** iters *** iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: 1.00D-10 + AO Gaussian exp screening on grid/accAOfunc: 14 + CD Gaussian exp screening on grid/accCDfunc: 20 + XC Gaussian exp screening on grid/accXCfunc: 20 + Schwarz screening/accCoul: 1.00D-08 + + - - NWChem DFT Gradient Module -------------------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + charge = 0.00 wavefunction = closed shell @@ -1640,18 +2758,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 4 Cl -0.696221 3.103596 -0.000221 0.000015 0.000134 0.000001 5 Cl 4.363961 -0.660289 0.000704 -0.000026 -0.000025 0.000000 6 H 1.029386 -3.782062 0.000277 -0.000010 -0.000013 0.000001 - + ---------------------------------------- | Time | 1-e(secs) | 2-e(secs) | ---------------------------------------- - | CPU | 0.01 | 7.24 | + | CPU | 0.00 | 2.98 | ---------------------------------------- - | WALL | 0.01 | 7.25 | + | WALL | 0.01 | 2.98 | ---------------------------------------- Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -1457.33632018 -2.2D-07 0.00013 0.00004 0.00030 0.00074 53.0 +@ 1 -1457.33632017 -2.2D-07 0.00013 0.00004 0.00030 0.00074 15.1 ok ok ok ok @@ -1660,7 +2778,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35385 0.00004 @@ -1676,9 +2794,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 11 Bend 5 2 6 114.54321 -0.00000 12 Torsion 3 1 2 5 -179.99804 0.00000 13 Torsion 3 1 2 6 0.00071 0.00000 - 14 Torsion 4 1 2 5 -0.00057 -0.00000 + 14 Torsion 4 1 2 5 -0.00056 -0.00000 15 Torsion 4 1 2 6 179.99818 -0.00000 - + ---------------------- Optimization converged @@ -1687,7 +2805,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) Step Energy Delta E Gmax Grms Xrms Xmax Walltime ---- ---------------- -------- -------- -------- -------- -------- -------- -@ 1 -1457.33632018 -2.2D-07 0.00013 0.00004 0.00030 0.00074 53.0 +@ 1 -1457.33632017 -2.2D-07 0.00013 0.00004 0.00030 0.00074 15.2 ok ok ok ok @@ -1696,7 +2814,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Gradient ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35385 0.00004 @@ -1712,52 +2830,52 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 11 Bend 5 2 6 114.54321 -0.00000 12 Torsion 3 1 2 5 -179.99804 0.00000 13 Torsion 3 1 2 6 0.00071 0.00000 - 14 Torsion 4 1 2 5 -0.00057 -0.00000 + 14 Torsion 4 1 2 5 -0.00056 -0.00000 15 Torsion 4 1 2 6 179.99818 -0.00000 - - - + + + Geometry "geometry" -> "geometry" --------------------------------- - + Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) - + No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 C 6.0000 -0.43261233 -0.10647585 -0.00009150 - 2 C 6.0000 0.65186199 -0.91692104 0.00011269 - 3 Cl 17.0000 -2.05021961 -0.81422910 -0.00028817 - 4 Cl 17.0000 -0.36842449 1.64235227 -0.00011714 - 5 Cl 17.0000 2.30930862 -0.34940992 0.00037257 - 6 H 1.0000 0.54472782 -2.00138136 0.00014655 - + 2 C 6.0000 0.65186198 -0.91692104 0.00011269 + 3 Cl 17.0000 -2.05021962 -0.81422910 -0.00028817 + 4 Cl 17.0000 -0.36842447 1.64235226 -0.00011714 + 5 Cl 17.0000 2.30930861 -0.34940990 0.00037257 + 6 H 1.0000 0.54472782 -2.00138136 0.00014654 + Atomic Mass ----------- - + C 12.000000 Cl 34.968850 H 1.007825 - - Effective nuclear repulsion energy (a.u.) 311.2041524954 + + Effective nuclear repulsion energy (a.u.) 311.2041533626 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- - 0.0028774120 -0.0068737656 -0.0005344401 - - + 0.0028774902 -0.0068736696 -0.0005344941 + + Final and change from initial internal coordinates -------------------------------------------------- - + Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles - + Type Name I J K L M Value Change ----------- -------- ----- ----- ----- ----- ----- ---------- ---------- 1 Stretch 1 2 1.35385 0.00010 @@ -1773,9 +2891,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 11 Bend 5 2 6 114.54321 -0.00049 12 Torsion 3 1 2 5 -179.99804 -0.00195 13 Torsion 3 1 2 6 0.00071 -0.00073 - 14 Torsion 4 1 2 5 -0.00057 0.00051 + 14 Torsion 4 1 2 5 -0.00056 0.00051 15 Torsion 4 1 2 6 179.99818 0.00173 - + ============================================================================== internuclear distances ------------------------------------------------------------------------------ @@ -1810,21 +2928,21 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) - Task times cpu: 46.0s wall: 52.9s - - + Task times cpu: 14.9s wall: 15.1s + + NWChem Input Module ------------------- - - - + + + NWChem DFT Module ----------------- - - + + Trichloroethene BLYP/DZVP2 solvated (UA Radii) - - + + Summary of "ao basis" -> "ao basis" (cartesian) @@ -1836,7 +2954,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) Cl DZVP2 (DFT Orbital) 8 19 4s3p1d - + solvent parameters solvname_short: h2o solvname_long: water @@ -1869,14 +2987,14 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) -------------------------- ---------- ATOMIC COORDINATES (A.U.) ------------ VDWR(ANG.) -- - 1 -0.81751876 -0.20121018 -0.00017291 1.962 - 2 1.23184054 -1.73272952 0.00021295 2.178 - 3 -3.87435328 -1.53866990 -0.00054456 2.376 - 4 -0.69622133 3.10359576 -0.00022135 2.376 - 5 4.36396052 -0.66028900 0.00070405 2.376 - 6 1.02938631 -3.78206237 0.00027693 0.000 + 1 -0.81751877 -0.20121019 -0.00017290 1.962 + 2 1.23184053 -1.73272952 0.00021295 2.178 + 3 -3.87435330 -1.53866989 -0.00054456 2.376 + 4 -0.69622129 3.10359574 -0.00022136 2.376 + 5 4.36396050 -0.66028897 0.00070405 2.376 + 6 1.02938632 -3.78206237 0.00027693 0.000 number of segments per atom = 32 - number of points per atom = 640 + number of points per atom = 32 atom ( nspa, nppa ) ---------------------- 1 ( 6, 0 ) 0 @@ -1886,14 +3004,14 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 5 ( 24, 0 ) 0 6 ( 0, 0 ) 0 number of -cosmo- surface points = 90 - molecular surface = 8.085 angstrom**2 - molecular volume = 6.329 angstrom**3 - G(cav/disp) = 0.900 kcal/mol + molecular surface = 161.700 angstrom**2 + molecular volume = 126.587 angstrom**3 + G(cav/disp) = 1.669 kcal/mol ...... end of -cosmo- initialization ...... Caching 1-el integrals - + General Information ------------------- SCF calculation type: DFT @@ -1908,15 +3026,15 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) Maximum number of iterations: *** AO basis - number of functions: 92 number of shells: 39 - Convergence on energy requested: 1.00D-06 - Convergence on density requested: 1.00D-05 - Convergence on gradient requested: 5.00D-04 - + 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 Lee-Yang-Parr Correlation Functional 1.000 - + Grid Information ---------------- Grid used for XC integration: medium @@ -1930,13 +3048,13 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) Grid pruning is: on Number of quadrature shells: 407 Spatial weights used: Erf1 - + Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the - HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 + HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. @@ -1945,188 +3063,289 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) dE on: start ASAP start dE off: 2 iters *** iters *** iters - + Screening Tolerance Information ------------------------------- - Density screening/tol_rho: 1.00D-10 + Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 - Schwarz screening/accCoul: 1.00D-08 + Schwarz screening/accCoul: 1.00D-08 Loading old vectors from job with title : Trichloroethene BLYP/DZVP2 solvated (UA Radii) - Time after variat. SCF: 46.1 - Time prior to 1st pass: 46.1 + Time after variat. SCF: 15.2 + Time prior to 1st pass: 15.2 Integral file = ./trichloro_dat.aoints.0 - Record size in doubles = 65536 No. of integs per rec = 43688 - Max. records in memory = 287 Max. records in file = ******** - No. of bits per label = 8 No. of bits per value = 64 + Record size in doubles = 65536 No. of integs per rec = 43688 + Max. records in memory = 73 Max. records in file = 143624 + No. of bits per label = 8 No. of bits per value = 64 #quartets = 2.470D+05 #integrals = 6.118D+06 #direct = 0.0% #cached =100.0% +File balance: exchanges= 3 moved= 42 time= 0.0 + + Grid_pts file = ./trichloro_dat.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 - Max. records in memory = 87 Max. recs in file = ********* + Max. records in memory = 23 Max. recs in file = 765926 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 8.03 8033834 Stack Space remaining (MW): 13.11 13106556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO gas phase - d= 0,ls=0.0,diis 1 -1457.3363201802 -1.77D+03 1.22D-05 1.67D-07 50.3 - d= 0,ls=0.0,diis 2 -1457.3363200778 1.02D-07 8.36D-06 8.80D-07 51.9 + d= 0,ls=0.0,diis 1 -1457.3363201753 -1.77D+03 1.22D-05 1.67D-07 16.6 + d= 0,ls=0.0,diis 2 -1457.3363200730 1.02D-07 8.36D-06 8.80D-07 16.9 Alternative 1 - -atmefc- energy = -0.012808072395 - -elcefc- energy = 0.007555532648 - -efcefc- energy = 0.002626269873 + -atmefc- energy = -0.012808067965 + -elcefc- energy = 0.007555528488 + -efcefc- energy = 0.002626269738 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.002626269873 - -allefc- energy = -0.005252539746 -0.005252539746 - -ecos - energy = -0.010181802522 + -solnrg- energy = -0.002626269738 + -allefc- energy = -0.005252539476 -0.005252539476 + -ecos - energy = -0.010181798227 Alternative 2 - -atmefc- energy = -0.012808072395 - -elcefc- energy = 0.007555532648 - -allefc- energy = -0.005252539746 - -solnrg- energy = -0.002626269873 - -ecos - energy = -0.010181802522 + -atmefc- energy = -0.012808067965 + -elcefc- energy = 0.007555528488 + -allefc- energy = -0.005252539476 + -solnrg- energy = -0.002626269738 + -ecos - energy = -0.010181798227 Memory utilization after 1st SCF pass: - Heap Space remaining (MW): 0.00 0 + Heap Space remaining (MW): 8.03 8033466 Stack Space remaining (MW): 13.11 13106556 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ COSMO solvation phase - d= 0,ls=0.0,diis 1 -1457.3389464697 -2.63D-03 1.48D-03 1.11D-03 53.9 + d= 0,ls=0.0,diis 1 -1457.3389464647 -2.63D-03 1.48D-03 1.11D-03 17.4 Alternative 1 - -atmefc- energy = -0.031973132421 - -elcefc- energy = 0.024264625966 - -efcefc- energy = 0.003854253227 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.003854253227 - -allefc- energy = -0.007708506454 -0.007708506454 - -ecos - energy = -0.028118879194 - Alternative 2 - -atmefc- energy = -0.031973132421 - -elcefc- energy = 0.024264625966 - -allefc- energy = -0.007708506454 - -solnrg- energy = -0.003854253227 - -ecos - energy = -0.028118879194 - d= 0,ls=0.0,diis 2 -1457.3391962062 -2.50D-04 5.38D-04 9.80D-04 55.9 - Alternative 1 - -atmefc- energy = -0.026237662968 - -elcefc- energy = 0.019308735927 - -efcefc- energy = 0.003464463521 - -lambda- energy = 0.000000000000 - -solnrg- energy = -0.003464463521 - -allefc- energy = -0.006928927042 -0.006928927042 - -ecos - energy = -0.022773199447 - Alternative 2 - -atmefc- energy = -0.026237662968 - -elcefc- energy = 0.019308735927 - -allefc- energy = -0.006928927042 - -solnrg- energy = -0.003464463521 - -ecos - energy = -0.022773199447 - d= 0,ls=0.0,diis 3 -1457.3392522745 -5.61D-05 2.70D-04 7.65D-04 57.9 - Alternative 1 - -atmefc- energy = -0.024936515515 - -elcefc- energy = 0.017886875874 - -efcefc- energy = 0.003524819821 + -atmefc- energy = -0.031973132084 + -elcefc- energy = 0.024264625296 + -efcefc- energy = 0.003854253394 -lambda- energy = -0.000000000000 - -solnrg- energy = -0.003524819821 - -allefc- energy = -0.007049639641 -0.007049639641 - -ecos - energy = -0.021411695695 + -solnrg- energy = -0.003854253394 + -allefc- energy = -0.007708506789 -0.007708506789 + -ecos - energy = -0.028118878690 Alternative 2 - -atmefc- energy = -0.024936515515 - -elcefc- energy = 0.017886875874 - -allefc- energy = -0.007049639641 - -solnrg- energy = -0.003524819821 - -ecos - energy = -0.021411695695 - d= 0,ls=0.0,diis 4 -1457.3393485688 -9.63D-05 8.35D-05 4.06D-05 59.9 + -atmefc- energy = -0.031973132084 + -elcefc- energy = 0.024264625296 + -allefc- energy = -0.007708506789 + -solnrg- energy = -0.003854253394 + -ecos - energy = -0.028118878690 + d= 0,ls=0.0,diis 2 -1457.3391962008 -2.50D-04 5.38D-04 9.80D-04 17.8 Alternative 1 - -atmefc- energy = -0.027991600930 - -elcefc- energy = 0.020926037491 - -efcefc- energy = 0.003532781719 + -atmefc- energy = -0.026237667561 + -elcefc- energy = 0.019308740357 + -efcefc- energy = 0.003464463602 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.003532781719 - -allefc- energy = -0.007065563439 -0.007065563439 - -ecos - energy = -0.024458819211 + -solnrg- energy = -0.003464463602 + -allefc- energy = -0.006928927204 -0.006928927204 + -ecos - energy = -0.022773203959 Alternative 2 - -atmefc- energy = -0.027991600930 - -elcefc- energy = 0.020926037491 - -allefc- energy = -0.007065563439 - -solnrg- energy = -0.003532781719 - -ecos - energy = -0.024458819211 - d= 0,ls=0.0,diis 5 -1457.3393525527 -3.98D-06 3.40D-05 1.11D-05 61.9 + -atmefc- energy = -0.026237667561 + -elcefc- energy = 0.019308740357 + -allefc- energy = -0.006928927204 + -solnrg- energy = -0.003464463602 + -ecos - energy = -0.022773203959 + d= 0,ls=0.0,diis 3 -1457.3392522696 -5.61D-05 2.70D-04 7.65D-04 18.3 Alternative 1 - -atmefc- energy = -0.026069496258 - -elcefc- energy = 0.019004858482 - -efcefc- energy = 0.003532318888 - -lambda- energy = -0.000000000000 - -solnrg- energy = -0.003532318888 - -allefc- energy = -0.007064637776 -0.007064637776 - -ecos - energy = -0.022537177370 - Alternative 2 - -atmefc- energy = -0.026069496258 - -elcefc- energy = 0.019004858482 - -allefc- energy = -0.007064637776 - -solnrg- energy = -0.003532318888 - -ecos - energy = -0.022537177370 - d= 0,ls=0.0,diis 6 -1457.3393539837 -1.43D-06 1.02D-05 7.77D-07 63.9 - Alternative 1 - -atmefc- energy = -0.026617733443 - -elcefc- energy = 0.019550248740 - -efcefc- energy = 0.003533742351 + -atmefc- energy = -0.024936509166 + -elcefc- energy = 0.017886869792 + -efcefc- energy = 0.003524819687 -lambda- energy = 0.000000000000 - -solnrg- energy = -0.003533742351 - -allefc- energy = -0.007067484703 -0.007067484703 - -ecos - energy = -0.023083991092 + -solnrg- energy = -0.003524819687 + -allefc- energy = -0.007049639374 -0.007049639374 + -ecos - energy = -0.021411689479 Alternative 2 - -atmefc- energy = -0.026617733443 - -elcefc- energy = 0.019550248740 - -allefc- energy = -0.007067484703 - -solnrg- energy = -0.003533742351 - -ecos - energy = -0.023083991092 - d= 0,ls=0.0,diis 7 -1457.3393540927 -1.09D-07 2.87D-06 4.91D-08 65.9 + -atmefc- energy = -0.024936509166 + -elcefc- energy = 0.017886869792 + -allefc- energy = -0.007049639374 + -solnrg- energy = -0.003524819687 + -ecos - energy = -0.021411689479 + d= 0,ls=0.0,diis 4 -1457.3393485639 -9.63D-05 8.35D-05 4.06D-05 18.7 + Alternative 1 + -atmefc- energy = -0.027991599266 + -elcefc- energy = 0.020926036010 + -efcefc- energy = 0.003532781628 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.003532781628 + -allefc- energy = -0.007065563256 -0.007065563256 + -ecos - energy = -0.024458817638 + Alternative 2 + -atmefc- energy = -0.027991599266 + -elcefc- energy = 0.020926036010 + -allefc- energy = -0.007065563256 + -solnrg- energy = -0.003532781628 + -ecos - energy = -0.024458817638 + d= 0,ls=0.0,diis 5 -1457.3393525478 -3.98D-06 3.40D-05 1.11D-05 19.2 + Alternative 1 + -atmefc- energy = -0.026069493545 + -elcefc- energy = 0.019004855952 + -efcefc- energy = 0.003532318797 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.003532318797 + -allefc- energy = -0.007064637594 -0.007064637594 + -ecos - energy = -0.022537174749 + Alternative 2 + -atmefc- energy = -0.026069493545 + -elcefc- energy = 0.019004855952 + -allefc- energy = -0.007064637594 + -solnrg- energy = -0.003532318797 + -ecos - energy = -0.022537174749 + d= 0,ls=0.0,diis 6 -1457.3393539788 -1.43D-06 1.02D-05 7.77D-07 19.6 + Alternative 1 + -atmefc- energy = -0.026617730555 + -elcefc- energy = 0.019550246038 + -efcefc- energy = 0.003533742259 + -lambda- energy = 0.000000000000 + -solnrg- energy = -0.003533742259 + -allefc- energy = -0.007067484518 -0.007067484518 + -ecos - energy = -0.023083988296 + Alternative 2 + -atmefc- energy = -0.026617730555 + -elcefc- energy = 0.019550246038 + -allefc- energy = -0.007067484518 + -solnrg- energy = -0.003533742259 + -ecos - energy = -0.023083988296 + d= 0,ls=0.0,diis 7 -1457.3393540878 -1.09D-07 2.87D-06 4.91D-08 20.0 - Total DFT energy = -1457.339354092747 - One electron energy = -2628.092186868833 - Coulomb energy = 955.272156433603 - Exchange-Corr. energy = -95.700392161798 - Nuclear repulsion energy = 311.204152495373 + Total DFT energy = -1457.339354087831 + One electron energy = -2628.092188636916 + Coulomb energy = 955.272157339256 + Exchange-Corr. energy = -95.700392164490 + Nuclear repulsion energy = 311.204153362615 - Numeric. integr. density = 63.999999302176 + COSMO energy = -0.023083988296 - Total iterative time = 19.8s + Numeric. integr. density = 63.999999290383 + + Total iterative time = 4.8s - COSMO solvation results - ----------------------- - - gas phase energy = -1457.3363200778 - sol phase energy = -1457.3393540927 - (electrostatic) solvation energy = 0.0030340149 ( 1.90 kcal/mol) - + COSMO solvation results + ----------------------- + + gas phase energy = -1457.336320072954 + sol phase energy = -1457.339354087831 + (electrostatic) solvation energy = 0.003034014876 ( 1.90 kcal/mol) + DFT Final Molecular Orbital Analysis ------------------------------------ - + + Vector 1 Occ=2.000000D+00 E=-1.007930D+02 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 50 0.997583 4 Cl s + + Vector 2 Occ=2.000000D+00 E=-1.007905D+02 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 0.997583 3 Cl s + + Vector 3 Occ=2.000000D+00 E=-1.007850D+02 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 3.2D-03 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 69 0.997584 5 Cl s + + Vector 4 Occ=2.000000D+00 E=-1.005948D+01 + MO Center= -4.3D-01, -1.1D-01, -9.1D-05, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 1 1.002078 1 C s + + Vector 5 Occ=2.000000D+00 E=-1.001228D+01 + MO Center= 6.5D-01, -9.2D-01, 1.1D-04, r^2= 2.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 16 1.002038 2 C s + + Vector 6 Occ=2.000000D+00 E=-9.210499D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 51 1.044707 4 Cl s 50 -0.307118 4 Cl s + + Vector 7 Occ=2.000000D+00 E=-9.207878D+00 + MO Center= -2.0D+00, -8.1D-01, -2.9D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 1.044695 3 Cl s 31 -0.307118 3 Cl s + + Vector 8 Occ=2.000000D+00 E=-9.202189D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 6.6D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 70 1.044671 5 Cl s 69 -0.307121 5 Cl s + + Vector 9 Occ=2.000000D+00 E=-7.049580D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 0.996010 4 Cl py 54 0.042018 4 Cl px + + Vector 10 Occ=2.000000D+00 E=-7.047083D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 0.910623 3 Cl px 36 0.405656 3 Cl py + + Vector 11 Occ=2.000000D+00 E=-7.041028D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 73 0.949990 5 Cl px 74 0.302216 5 Cl py + + Vector 12 Occ=2.000000D+00 E=-7.037339D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 56 0.997075 4 Cl pz + + Vector 13 Occ=2.000000D+00 E=-7.036693D+00 + MO Center= -3.7D-01, 1.6D+00, -1.2D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 0.996195 4 Cl px 55 -0.042025 4 Cl py + + Vector 14 Occ=2.000000D+00 E=-7.034471D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 37 0.997078 3 Cl pz + + Vector 15 Occ=2.000000D+00 E=-7.034240D+00 + MO Center= -2.1D+00, -8.1D-01, -2.9D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 36 0.910795 3 Cl py 35 -0.405733 3 Cl px + + Vector 16 Occ=2.000000D+00 E=-7.029366D+00 + MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 75 0.997074 5 Cl pz + Vector 17 Occ=2.000000D+00 E=-7.028361D+00 MO Center= 2.3D+00, -3.5D-01, 3.7D-04, r^2= 5.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 74 0.950166 5 Cl py 73 -0.302273 5 Cl px - + Vector 18 Occ=2.000000D+00 E=-8.492241D-01 MO Center= -4.6D-01, 1.1D-01, -8.5D-05, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2135,16 +3354,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 2 0.282298 1 C s 51 0.194579 4 Cl s 53 0.182446 4 Cl s 32 0.176099 3 Cl s 17 0.164999 2 C s 34 0.161794 3 Cl s - 71 0.162596 5 Cl s - + 71 0.162596 5 Cl s 1 -0.131900 1 C s + Vector 19 Occ=2.000000D+00 E=-7.975340D-01 MO Center= 1.3D+00, -4.3D-01, 2.1D-04, r^2= 2.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 71 0.502753 5 Cl s 70 0.303587 5 Cl s - 72 0.304467 5 Cl s 33 -0.222384 3 Cl s - 17 0.179945 2 C s - + 72 0.304467 5 Cl s 33 -0.222385 3 Cl s + 17 0.179945 2 C s 34 -0.136572 3 Cl s + 32 -0.134253 3 Cl s 52 -0.126906 4 Cl s + 19 0.121597 2 C px 76 0.107412 5 Cl px + Vector 20 Occ=2.000000D+00 E=-7.733397D-01 MO Center= -1.0D+00, 3.8D-01, -1.7D-04, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2152,8 +3373,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 52 -0.452704 4 Cl s 33 0.419897 3 Cl s 53 -0.288239 4 Cl s 51 -0.270986 4 Cl s 34 0.269145 3 Cl s 32 0.251839 3 Cl s - 5 -0.169719 1 C py - + 5 -0.169719 1 C py 4 -0.088620 1 C px + 50 0.068464 4 Cl s 58 -0.064794 4 Cl py + Vector 21 Occ=2.000000D+00 E=-6.652979D-01 MO Center= 2.3D-01, -4.4D-01, 3.7D-05, r^2= 3.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2163,7 +3385,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 72 -0.209089 5 Cl s 4 0.191251 1 C px 19 -0.186834 2 C px 52 -0.183664 4 Cl s 34 -0.179021 3 Cl s 70 -0.171472 5 Cl s - + Vector 22 Occ=2.000000D+00 E=-5.195655D-01 MO Center= 6.5D-02, -2.0D-01, 9.3D-06, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2173,7 +3395,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 17 -0.221711 2 C s 20 0.213674 2 C py 52 -0.209441 4 Cl s 53 -0.190675 4 Cl s 88 -0.173777 6 H s 38 -0.169590 3 Cl px - + Vector 23 Occ=2.000000D+00 E=-4.554881D-01 MO Center= -4.5D-01, -6.4D-01, -5.7D-05, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2182,7 +3404,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 0.359529 3 Cl px 76 0.188592 5 Cl px 34 0.174048 3 Cl s 33 0.166308 3 Cl s 88 -0.160279 6 H s 39 0.150544 3 Cl py - + 35 -0.144374 3 Cl px 57 -0.136034 4 Cl px + Vector 24 Occ=2.000000D+00 E=-4.409435D-01 MO Center= 5.4D-01, 1.2D-01, 7.1D-05, r^2= 3.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2191,7 +3414,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 58 0.353904 4 Cl py 76 0.302605 5 Cl px 77 0.185197 5 Cl py 4 -0.181617 1 C px 53 -0.170906 4 Cl s 72 -0.161390 5 Cl s - + 39 -0.142081 3 Cl py 55 -0.141871 4 Cl py + Vector 25 Occ=2.000000D+00 E=-3.832146D-01 MO Center= 3.5D-01, -3.4D-01, 6.2D-05, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2200,16 +3424,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 -0.317845 3 Cl px 20 0.291978 2 C py 5 -0.209727 1 C py 19 0.207396 2 C px 88 -0.176520 6 H s 4 -0.165170 1 C px - 73 -0.164640 5 Cl px - + 73 -0.164640 5 Cl px 39 -0.144917 3 Cl py + Vector 26 Occ=2.000000D+00 E=-3.763952D-01 MO Center= -3.1D-01, 9.3D-04, -6.5D-05, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 6 0.424069 1 C pz 59 -0.355520 4 Cl pz 40 -0.328242 3 Cl pz 21 0.282409 2 C pz - 78 -0.219919 5 Cl pz - + 78 -0.219919 5 Cl pz 56 0.138254 4 Cl pz + 37 0.127679 3 Cl pz 62 0.121062 4 Cl pz + 43 0.109738 3 Cl pz 75 0.085862 5 Cl pz + Vector 27 Occ=2.000000D+00 E=-3.184399D-01 MO Center= 1.2D+00, -3.1D-01, 2.0D-04, r^2= 4.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2217,7 +3443,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 0.635658 5 Cl pz 40 -0.299638 3 Cl pz 81 -0.257953 5 Cl pz 75 -0.244483 5 Cl pz 59 -0.234184 4 Cl pz 21 -0.231236 2 C pz - + 43 0.122080 3 Cl pz 37 0.115138 3 Cl pz + 56 0.089610 4 Cl pz 62 0.087050 4 Cl pz + Vector 28 Occ=2.000000D+00 E=-3.117156D-01 MO Center= -1.1D+00, 4.4D-01, -1.8D-04, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2225,7 +3453,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 57 0.534806 4 Cl px 39 -0.389483 3 Cl py 38 0.342688 3 Cl px 60 -0.222662 4 Cl px 54 -0.205023 4 Cl px 42 0.164427 3 Cl py - + 36 0.149565 3 Cl py 58 -0.149655 4 Cl py + 41 -0.136366 3 Cl px 35 -0.131060 3 Cl px + Vector 29 Occ=2.000000D+00 E=-3.000760D-01 MO Center= -1.1D+00, 4.6D-01, -2.0D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2233,7 +3463,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 59 -0.584250 4 Cl pz 40 0.551193 3 Cl pz 62 0.256527 4 Cl pz 43 -0.244419 3 Cl pz 56 0.223257 4 Cl pz 37 -0.210897 3 Cl pz - + 14 0.043875 1 C dyz 78 0.040930 5 Cl pz + 21 -0.038321 2 C pz 12 0.025559 1 C dxz + Vector 30 Occ=2.000000D+00 E=-2.918981D-01 MO Center= 4.8D-01, -2.7D-01, 8.2D-05, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2241,8 +3473,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 77 0.546080 5 Cl py 39 0.450149 3 Cl py 57 0.299197 4 Cl px 80 -0.244111 5 Cl py 74 -0.208922 5 Cl py 42 -0.194619 3 Cl py - 36 -0.171541 3 Cl py - + 36 -0.171541 3 Cl py 20 0.138792 2 C py + 60 -0.133150 4 Cl px 54 -0.114191 4 Cl px + Vector 31 Occ=2.000000D+00 E=-2.809497D-01 MO Center= 4.1D-01, 1.4D-01, 5.8D-05, r^2= 5.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2251,8 +3484,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 39 0.386883 3 Cl py 80 0.222456 5 Cl py 60 -0.205409 4 Cl px 74 0.191751 5 Cl py 76 0.189103 5 Cl px 54 -0.179921 4 Cl px - 42 -0.169063 3 Cl py - + 42 -0.169063 3 Cl py 36 -0.146996 3 Cl py + Vector 32 Occ=2.000000D+00 E=-2.257877D-01 MO Center= 2.0D-01, -2.7D-01, 2.5D-05, r^2= 3.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2261,17 +3494,18 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 0.390965 5 Cl pz 40 0.340494 3 Cl pz 59 0.300756 4 Cl pz 81 -0.221709 5 Cl pz 43 -0.193258 3 Cl pz 62 -0.179571 4 Cl pz - + 75 -0.147703 5 Cl pz 37 -0.128447 3 Cl pz + Vector 33 Occ=0.000000D+00 E=-6.118369D-02 MO Center= 1.5D-01, -4.6D-01, -1.1D-04, r^2= 2.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 6 0.646519 1 C pz 9 0.624243 1 C pz + 6 0.646519 1 C pz 9 0.624244 1 C pz 24 -0.624268 2 C pz 21 -0.595947 2 C pz 81 0.236051 5 Cl pz 62 -0.234269 4 Cl pz 43 -0.223954 3 Cl pz 78 -0.197478 5 Cl pz 59 0.189793 4 Cl pz 40 0.161556 3 Cl pz - + Vector 34 Occ=0.000000D+00 E=-5.556894D-02 MO Center= -9.6D-01, -1.4D-01, -3.6D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2281,7 +3515,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 38 0.450582 3 Cl px 4 -0.426888 1 C px 61 0.389557 4 Cl py 2 0.338557 1 C s 58 -0.292804 4 Cl py 53 -0.286209 4 Cl s - + Vector 35 Occ=0.000000D+00 E=-4.100642D-02 MO Center= 5.7D-01, 2.4D-01, 7.1D-05, r^2= 4.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2291,8 +3525,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 61 0.502321 4 Cl py 19 0.459640 2 C px 79 0.447264 5 Cl px 72 -0.433262 5 Cl s 8 0.405127 1 C py 58 -0.399183 4 Cl py - - Vector 36 Occ=0.000000D+00 E= 3.596707D-02 + + Vector 36 Occ=0.000000D+00 E= 3.596708D-02 MO Center= 4.3D-01, -6.3D-01, 8.1D-05, r^2= 5.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- @@ -2301,7 +3535,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 79 0.558367 5 Cl px 89 -0.512996 6 H s 4 -0.474770 1 C px 23 0.440951 2 C py 3 -0.417615 1 C s 5 -0.395718 1 C py - + Vector 37 Occ=0.000000D+00 E= 1.082142D-01 MO Center= 5.1D-01, -7.4D-01, 8.9D-05, r^2= 7.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2311,7 +3545,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 8 -1.214441 1 C py 23 -0.917194 2 C py 72 -0.779817 5 Cl s 53 0.724466 4 Cl s 34 0.419268 3 Cl s 61 -0.381154 4 Cl py - + Vector 38 Occ=0.000000D+00 E= 1.546413D-01 MO Center= 1.2D-01, -1.1D+00, 2.6D-05, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2319,9 +3553,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 23 1.385992 2 C py 22 1.105738 2 C px 72 -0.854202 5 Cl s 20 -0.564849 2 C py 41 0.477306 3 Cl px 61 0.366532 4 Cl py - 19 -0.353599 2 C px 89 0.343803 6 H s + 19 -0.353599 2 C px 89 0.343804 6 H s 34 0.329557 3 Cl s 79 0.298457 5 Cl px - + Vector 39 Occ=0.000000D+00 E= 1.785749D-01 MO Center= -3.1D-01, 2.6D-01, -1.0D-04, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2331,7 +3565,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 34 0.788582 3 Cl s 22 -0.758937 2 C px 72 0.540686 5 Cl s 61 0.531543 4 Cl py 5 -0.505042 1 C py 41 0.370632 3 Cl px - + Vector 40 Occ=0.000000D+00 E= 1.862873D-01 MO Center= 1.8D-01, -6.4D-01, 2.7D-06, r^2= 4.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2339,8 +3573,9 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 24 0.780011 2 C pz 21 -0.592402 2 C pz 9 0.557116 1 C pz 6 -0.403718 1 C pz 40 0.215992 3 Cl pz 59 0.194622 4 Cl pz - 78 0.180513 5 Cl pz - + 78 0.180513 5 Cl pz 81 -0.067361 5 Cl pz + 37 -0.065673 3 Cl pz 56 -0.059383 4 Cl pz + Vector 41 Occ=0.000000D+00 E= 2.141301D-01 MO Center= -4.0D-01, -4.6D-01, -7.1D-05, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2350,7 +3585,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 3 -0.902148 1 C s 72 0.768420 5 Cl s 8 0.680563 1 C py 60 -0.604976 4 Cl px 42 0.499342 3 Cl py 41 0.453712 3 Cl px - + Vector 42 Occ=0.000000D+00 E= 2.273942D-01 MO Center= 4.1D-01, -5.2D-01, 5.4D-05, r^2= 7.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2360,7 +3595,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 7 -1.098038 1 C px 22 0.984805 2 C px 53 0.932780 4 Cl s 34 -0.671678 3 Cl s 72 -0.632249 5 Cl s 61 -0.572382 4 Cl py - + Vector 43 Occ=0.000000D+00 E= 2.595749D-01 MO Center= -3.2D-02, -4.6D-01, -5.5D-06, r^2= 5.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2369,27 +3604,28 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 6 -0.590197 1 C pz 21 0.520442 2 C pz 59 0.288864 4 Cl pz 81 0.208092 5 Cl pz 43 -0.194821 3 Cl pz 40 0.164219 3 Cl pz - + 78 -0.103101 5 Cl pz 56 -0.084093 4 Cl pz + Vector 44 Occ=0.000000D+00 E= 2.882925D-01 MO Center= 3.9D-01, -2.7D-01, 8.2D-05, r^2= 9.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- - 18 1.229055 2 C s 3 -1.026803 1 C s + 18 1.229056 2 C s 3 -1.026803 1 C s 41 0.990838 3 Cl px 79 0.988956 5 Cl px 76 0.611440 5 Cl px 38 0.598360 3 Cl px 80 0.458969 5 Cl py 7 -0.446712 1 C px 60 0.419607 4 Cl px 72 -0.309501 5 Cl s - + Vector 45 Occ=0.000000D+00 E= 3.003647D-01 MO Center= -3.1D-01, 8.0D-01, -7.2D-05, r^2= 7.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 1.077236 1 C s 61 1.071126 4 Cl py 58 0.700028 4 Cl py 41 -0.641717 3 Cl px - 89 0.533572 6 H s 18 -0.448645 2 C s + 89 0.533572 6 H s 18 -0.448644 2 C s 79 0.424909 5 Cl px 23 0.422454 2 C py 39 -0.385447 3 Cl py 80 0.371767 5 Cl py - + Vector 46 Occ=0.000000D+00 E= 3.276839D-01 MO Center= 7.0D-01, 4.5D-01, 9.0D-05, r^2= 6.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2399,7 +3635,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 57 -0.668522 4 Cl px 80 -0.608840 5 Cl py 7 0.583473 1 C px 18 -0.520315 2 C s 76 0.521412 5 Cl px 42 0.433164 3 Cl py - + Vector 47 Occ=0.000000D+00 E= 3.368434D-01 MO Center= 3.0D-01, -4.4D-03, 6.2D-05, r^2= 7.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2408,8 +3644,8 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 43 -0.702651 3 Cl pz 62 0.647346 4 Cl pz 40 -0.603234 3 Cl pz 59 0.542659 4 Cl pz 24 -0.371168 2 C pz 75 -0.193022 5 Cl pz - 37 0.163449 3 Cl pz - + 37 0.163449 3 Cl pz 56 -0.146438 4 Cl pz + Vector 48 Occ=0.000000D+00 E= 3.444083D-01 MO Center= -5.3D-01, -4.0D-01, -5.8D-05, r^2= 5.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2419,7 +3655,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 23 -0.504354 2 C py 17 -0.495166 2 C s 39 0.469829 3 Cl py 89 -0.469813 6 H s 80 0.424196 5 Cl py 52 -0.337810 4 Cl s - + Vector 49 Occ=0.000000D+00 E= 3.588108D-01 MO Center= 7.4D-01, -2.0D-01, 1.2D-04, r^2= 4.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2429,7 +3665,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 77 0.459515 5 Cl py 23 -0.384621 2 C py 58 -0.371137 4 Cl py 19 0.358714 2 C px 4 0.355772 1 C px 18 -0.332684 2 C s - + Vector 50 Occ=0.000000D+00 E= 3.749810D-01 MO Center= -1.3D+00, -1.3D-01, -2.0D-04, r^2= 6.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2439,7 +3675,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 59 -0.508344 4 Cl pz 24 -0.340457 2 C pz 81 -0.322033 5 Cl pz 6 -0.271665 1 C pz 78 -0.266958 5 Cl pz 37 0.219661 3 Cl pz - + Vector 51 Occ=0.000000D+00 E= 3.788042D-01 MO Center= -1.0D+00, -5.5D-01, -1.7D-04, r^2= 5.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2449,7 +3685,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 39 -0.783950 3 Cl py 89 -0.762555 6 H s 3 0.679875 1 C s 60 -0.505764 4 Cl px 34 0.498150 3 Cl s 20 -0.337668 2 C py - + Vector 52 Occ=0.000000D+00 E= 3.897242D-01 MO Center= 9.4D-01, 5.9D-01, 1.3D-04, r^2= 6.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2459,7 +3695,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 78 -0.751366 5 Cl pz 59 0.715826 4 Cl pz 40 -0.238862 3 Cl pz 75 0.198172 5 Cl pz 67 0.189481 4 Cl dyz 56 -0.188184 4 Cl pz - + Vector 53 Occ=0.000000D+00 E= 4.089654D-01 MO Center= 6.0D-01, 2.0D-01, 8.2D-05, r^2= 6.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2469,7 +3705,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 89 0.869181 6 H s 18 -0.859677 2 C s 77 -0.686933 5 Cl py 57 0.606071 4 Cl px 34 -0.528015 3 Cl s 19 0.405938 2 C px - + Vector 54 Occ=0.000000D+00 E= 4.604594D-01 MO Center= 1.2D-02, -2.1D-01, -1.0D-05, r^2= 7.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2479,7 +3715,7 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 22 1.810205 2 C px 7 -1.576912 1 C px 72 -0.958506 5 Cl s 34 -0.870093 3 Cl s 41 0.641228 3 Cl px 38 0.613491 3 Cl px - + Vector 55 Occ=0.000000D+00 E= 6.512322D-01 MO Center= -6.8D-01, 2.6D-01, -1.2D-04, r^2= 3.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function @@ -2488,47 +3724,430 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) 14 -0.569547 1 C dyz 84 0.437214 5 Cl dxz 12 -0.340606 1 C dxz 48 0.250662 3 Cl dyz 27 -0.227299 2 C dxz 29 -0.160020 2 C dyz - + 59 -0.121596 4 Cl pz 86 0.118168 5 Cl dyz + + Vector 56 Occ=0.000000D+00 E= 7.065437D-01 + MO Center= 1.0D+00, -4.7D-01, 1.7D-04, r^2= 4.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 1.178554 5 Cl dxz 46 -0.574598 3 Cl dxz + 27 -0.508046 2 C dxz 86 0.467246 5 Cl dyz + 48 -0.438213 3 Cl dyz 12 0.327068 1 C dxz + 65 0.247432 4 Cl dxz 81 -0.188565 5 Cl pz + 78 -0.178224 5 Cl pz 43 -0.168287 3 Cl pz + + Vector 57 Occ=0.000000D+00 E= 7.141661D-01 + MO Center= -4.2D-01, -3.6D-01, -6.1D-05, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.628737 1 C s 72 -1.839026 5 Cl s + 34 -1.405402 3 Cl s 22 1.373046 2 C px + 53 -1.311339 4 Cl s 2 -1.056092 1 C s + 71 0.736419 5 Cl s 7 -0.670247 1 C px + 45 0.592329 3 Cl dxy 61 0.572943 4 Cl py + + Vector 58 Occ=0.000000D+00 E= 7.423099D-01 + MO Center= -1.0D-02, -3.0D-01, -2.1D-07, r^2= 5.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.471332 3 Cl s 7 1.427612 1 C px + 72 -1.397039 5 Cl s 18 -0.976678 2 C s + 33 -0.965575 3 Cl s 22 0.749610 2 C px + 71 0.560290 5 Cl s 53 -0.548518 4 Cl s + 82 0.491351 5 Cl dxx 44 -0.476101 3 Cl dxx + + Vector 59 Occ=0.000000D+00 E= 7.504789D-01 + MO Center= 5.7D-01, 4.2D-01, 6.2D-05, r^2= 4.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.465196 2 C s 53 2.177184 4 Cl s + 72 -1.963697 5 Cl s 3 -1.584133 1 C s + 8 -1.163125 1 C py 89 -1.090229 6 H s + 22 0.979561 2 C px 52 -0.768000 4 Cl s + 71 0.736945 5 Cl s 17 -0.621573 2 C s + + Vector 60 Occ=0.000000D+00 E= 7.616241D-01 + MO Center= 3.8D-01, 1.3D-01, 5.5D-05, r^2= 4.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 84 0.743088 5 Cl dxz 67 -0.695008 4 Cl dyz + 65 -0.679089 4 Cl dxz 48 0.672419 3 Cl dyz + 86 -0.655341 5 Cl dyz 9 -0.363733 1 C pz + 29 -0.359537 2 C dyz 12 -0.305531 1 C dxz + 14 0.235381 1 C dyz 62 0.228212 4 Cl pz + + Vector 61 Occ=0.000000D+00 E= 7.833613D-01 + MO Center= -5.6D-01, 9.0D-01, -1.2D-04, r^2= 3.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 65 1.435892 4 Cl dxz 48 0.831234 3 Cl dyz + 86 -0.450920 5 Cl dyz 84 0.140802 5 Cl dxz + 46 -0.123150 3 Cl dxz 43 0.063659 3 Cl pz + 29 -0.052081 2 C dyz 40 0.047987 3 Cl pz + 24 -0.035944 2 C pz 27 0.030899 2 C dxz + + Vector 62 Occ=0.000000D+00 E= 7.865505D-01 + MO Center= 2.9D-01, -1.8D-02, 4.1D-05, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.199875 2 C s 72 -0.949608 5 Cl s + 45 -0.582857 3 Cl dxy 34 0.519805 3 Cl s + 85 -0.498408 5 Cl dyy 87 0.498703 5 Cl dzz + 8 0.451106 1 C py 63 -0.415846 4 Cl dxx + 22 0.404654 2 C px 3 -0.399970 1 C s + + Vector 63 Occ=0.000000D+00 E= 7.889754D-01 + MO Center= -6.5D-01, -4.6D-01, -8.4D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 48 1.174727 3 Cl dyz 86 0.891753 5 Cl dyz + 46 -0.700445 3 Cl dxz 65 -0.432173 4 Cl dxz + 67 0.273808 4 Cl dyz 84 -0.216833 5 Cl dxz + 24 0.173855 2 C pz 27 -0.084429 2 C dxz + 9 -0.075223 1 C pz 81 -0.073548 5 Cl pz + + Vector 64 Occ=0.000000D+00 E= 7.928934D-01 + MO Center= -8.9D-01, 1.2D-01, -1.5D-04, r^2= 4.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.001685 2 C s 53 -1.567178 4 Cl s + 7 -1.102870 1 C px 34 -1.057338 3 Cl s + 8 0.909712 1 C py 17 -0.696291 2 C s + 23 0.590800 2 C py 52 0.593652 4 Cl s + 47 0.542069 3 Cl dyy 49 -0.521004 3 Cl dzz + + Vector 65 Occ=0.000000D+00 E= 8.054930D-01 + MO Center= 6.6D-01, -2.9D-01, 1.1D-04, r^2= 5.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.862744 6 H s 18 -1.493616 2 C s + 23 1.340563 2 C py 3 -1.114987 1 C s + 83 0.867650 5 Cl dxy 22 -0.781890 2 C px + 64 -0.698076 4 Cl dxy 72 0.693599 5 Cl s + 80 -0.671002 5 Cl py 45 0.434661 3 Cl dxy + + Vector 66 Occ=0.000000D+00 E= 8.101103D-01 + MO Center= 4.2D-01, 6.9D-02, 7.7D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 86 1.112277 5 Cl dyz 67 -0.806447 4 Cl dyz + 46 0.789617 3 Cl dxz 9 -0.605613 1 C pz + 65 0.423876 4 Cl dxz 62 0.305984 4 Cl pz + 43 0.275561 3 Cl pz 24 0.272996 2 C pz + 12 -0.265805 1 C dxz 14 0.174003 1 C dyz + + Vector 67 Occ=0.000000D+00 E= 8.326152D-01 + MO Center= 9.0D-01, -7.8D-02, 1.4D-04, r^2= 4.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.564121 2 C s 3 -1.984351 1 C s + 72 -1.347397 5 Cl s 23 0.952159 2 C py + 7 -0.930041 1 C px 53 0.926066 4 Cl s + 8 -0.784354 1 C py 85 0.646480 5 Cl dyy + 22 0.603806 2 C px 17 -0.594277 2 C s + + Vector 68 Occ=0.000000D+00 E= 8.396984D-01 + MO Center= 3.5D-03, -1.4D-01, -9.9D-07, r^2= 5.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.731420 6 H s 23 1.632017 2 C py + 3 -0.873886 1 C s 83 0.847461 5 Cl dxy + 72 -0.727137 5 Cl s 64 0.716234 4 Cl dxy + 45 -0.597175 3 Cl dxy 18 -0.592898 2 C s + 80 -0.415253 5 Cl py 47 -0.391714 3 Cl dyy + + Vector 69 Occ=0.000000D+00 E= 8.486723D-01 + MO Center= -8.1D-01, 2.0D-01, -1.5D-04, r^2= 4.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.089232 2 C s 7 -1.871712 1 C px + 8 1.454157 1 C py 3 -0.961697 1 C s + 53 -0.736169 4 Cl s 34 -0.707667 3 Cl s + 64 -0.693676 4 Cl dxy 60 0.594958 4 Cl px + 89 -0.539910 6 H s 44 0.524923 3 Cl dxx + + Vector 70 Occ=0.000000D+00 E= 8.987413D-01 + MO Center= -1.4D-01, -4.6D-01, -2.9D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 5.274666 2 C s 3 -4.475347 1 C s + 8 2.865831 1 C py 22 -2.118053 2 C px + 53 -1.642588 4 Cl s 34 1.335928 3 Cl s + 89 -1.124876 6 H s 17 -1.100237 2 C s + 2 1.085984 1 C s 23 -0.818767 2 C py + + Vector 71 Occ=0.000000D+00 E= 9.423959D-01 + MO Center= 1.8D-01, -1.3D-01, 2.3D-05, r^2= 4.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 1.850772 4 Cl s 3 -1.526355 1 C s + 8 -1.508315 1 C py 23 1.123906 2 C py + 45 0.872141 3 Cl dxy 89 0.818522 6 H s + 52 -0.602251 4 Cl s 18 -0.596596 2 C s + 64 0.554776 4 Cl dxy 72 0.524436 5 Cl s + + Vector 72 Occ=0.000000D+00 E= 1.013127D+00 + MO Center= 5.8D-02, -6.3D-01, 6.7D-06, r^2= 5.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 3.106103 6 H s 23 2.964869 2 C py + 34 -2.860080 3 Cl s 7 -2.708976 1 C px + 8 -1.599441 1 C py 22 1.275282 2 C px + 72 -1.110630 5 Cl s 33 1.005428 3 Cl s + 88 -0.679594 6 H s 53 0.531280 4 Cl s + + Vector 73 Occ=0.000000D+00 E= 1.048052D+00 + MO Center= -2.3D-01, -7.0D-01, -3.1D-05, r^2= 5.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 2.399740 3 Cl s 72 -2.358347 5 Cl s + 89 1.875949 6 H s 23 1.567372 2 C py + 33 -1.037624 3 Cl s 71 1.021691 5 Cl s + 18 -0.993394 2 C s 7 0.952646 1 C px + 22 0.917657 2 C px 3 -0.893518 1 C s + + Vector 74 Occ=0.000000D+00 E= 1.057715D+00 + MO Center= 3.9D-02, -8.1D-01, 4.1D-05, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 0.947548 2 C dyz 9 -0.631817 1 C pz + 46 0.607992 3 Cl dxz 24 0.570805 2 C pz + 12 0.536381 1 C dxz 67 -0.411730 4 Cl dyz + 48 0.400260 3 Cl dyz 92 -0.370838 6 H pz + 84 0.342359 5 Cl dxz 43 0.284406 3 Cl pz + + Vector 75 Occ=0.000000D+00 E= 1.086509D+00 + MO Center= 8.2D-02, 7.2D-01, -2.0D-05, r^2= 5.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 3.746546 4 Cl s 8 -2.842789 1 C py + 72 -1.972733 5 Cl s 34 -1.863171 3 Cl s + 22 1.511550 2 C px 52 -1.438397 4 Cl s + 23 1.273242 2 C py 61 -1.094315 4 Cl py + 7 -0.956937 1 C px 71 0.751982 5 Cl s + + Vector 76 Occ=0.000000D+00 E= 1.206955D+00 + MO Center= 4.3D-01, -3.1D-01, 5.9D-05, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 0.975598 2 C dxz 14 0.963848 1 C dyz + 84 0.740283 5 Cl dxz 67 0.648494 4 Cl dyz + 29 0.308658 2 C dyz 86 0.266366 5 Cl dyz + 81 -0.190844 5 Cl pz 21 0.166352 2 C pz + 24 0.166044 2 C pz 12 -0.163792 1 C dxz + + Vector 77 Occ=0.000000D+00 E= 1.332658D+00 + MO Center= 5.6D-01, -1.1D+00, 1.1D-04, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 72 1.513119 5 Cl s 22 -1.087754 2 C px + 26 -0.833749 2 C dxy 90 0.626596 6 H px + 89 -0.591582 6 H s 7 0.539362 1 C px + 11 -0.540821 1 C dxy 18 -0.515062 2 C s + 19 -0.443643 2 C px 23 -0.440186 2 C py + + Vector 78 Occ=0.000000D+00 E= 1.379989D+00 + MO Center= -2.4D-01, -5.5D-01, -3.6D-05, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 1.212417 1 C dxz 14 0.787778 1 C dyz + 46 0.602142 3 Cl dxz 92 0.503871 6 H pz + 67 0.426575 4 Cl dyz 84 -0.273948 5 Cl dxz + 24 -0.261777 2 C pz 27 -0.255931 2 C dxz + 48 0.220470 3 Cl dyz 21 -0.205203 2 C pz + + Vector 79 Occ=0.000000D+00 E= 1.511963D+00 + MO Center= -3.0D-02, -6.7D-01, 1.6D-06, r^2= 2.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.785408 1 C s 34 -1.674809 3 Cl s + 53 -0.863009 4 Cl s 89 0.857838 6 H s + 7 -0.832394 1 C px 18 0.762279 2 C s + 72 -0.765529 5 Cl s 23 0.750498 2 C py + 15 -0.736617 1 C dzz 30 -0.699015 2 C dzz + + Vector 80 Occ=0.000000D+00 E= 1.587025D+00 + MO Center= -3.7D-02, -5.9D-01, -4.2D-06, r^2= 2.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 1.590692 6 H s 23 1.276585 2 C py + 18 -1.134486 2 C s 8 -0.999101 1 C py + 34 -1.002074 3 Cl s 53 0.858396 4 Cl s + 7 -0.844226 1 C px 10 0.652089 1 C dxx + 13 -0.645399 1 C dyy 22 0.635004 2 C px + + Vector 81 Occ=0.000000D+00 E= 1.706172D+00 + MO Center= 7.5D-03, -6.0D-01, -4.8D-06, r^2= 2.4D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 1.999827 2 C s 11 -1.433389 1 C dxy + 72 -0.919936 5 Cl s 17 -0.803834 2 C s + 53 -0.671572 4 Cl s 89 -0.639458 6 H s + 19 0.589513 2 C px 8 0.575663 1 C py + 3 0.544672 1 C s 90 -0.527303 6 H px + + Vector 82 Occ=0.000000D+00 E= 1.712625D+00 + MO Center= 2.5D-01, -7.6D-01, 4.8D-05, r^2= 1.9D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.453718 2 C dxz 14 -1.237907 1 C dyz + 12 0.682860 1 C dxz 92 0.559798 6 H pz + 21 -0.360593 2 C pz 84 0.350639 5 Cl dxz + 67 -0.335726 4 Cl dyz 29 0.295896 2 C dyz + 24 -0.208186 2 C pz 6 0.205049 1 C pz + + Vector 83 Occ=0.000000D+00 E= 1.848591D+00 + MO Center= 3.2D-02, -5.9D-01, 1.1D-06, r^2= 2.3D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 3.633389 1 C s 18 -2.429022 2 C s + 15 -1.026912 1 C dzz 23 -1.004686 2 C py + 72 0.896539 5 Cl s 89 -0.838968 6 H s + 30 0.826332 2 C dzz 53 -0.722683 4 Cl s + 20 -0.623022 2 C py 34 -0.614369 3 Cl s + + Vector 84 Occ=0.000000D+00 E= 1.872934D+00 + MO Center= 4.0D-01, -1.1D+00, 8.4D-05, r^2= 1.7D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.724899 2 C dyz 12 -1.136246 1 C dxz + 92 0.791113 6 H pz 27 -0.667868 2 C dxz + 14 0.395105 1 C dyz 6 -0.259692 1 C pz + 46 -0.164601 3 Cl dxz 48 -0.127648 3 Cl dyz + 86 -0.115043 5 Cl dyz 65 0.071554 4 Cl dxz + + Vector 85 Occ=0.000000D+00 E= 2.055607D+00 + MO Center= 3.9D-01, -8.6D-01, 7.1D-05, r^2= 2.0D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 -1.460951 2 C dxy 11 1.430961 1 C dxy + 89 -1.373489 6 H s 18 1.068764 2 C s + 23 -0.921851 2 C py 2 -0.822292 1 C s + 4 -0.733299 1 C px 25 0.729804 2 C dxx + 19 -0.665846 2 C px 17 0.626329 2 C s + + Vector 86 Occ=0.000000D+00 E= 2.244235D+00 + MO Center= 3.2D-01, -9.5D-01, 6.4D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 1.705155 2 C dxy 3 -1.305065 1 C s + 18 1.189882 2 C s 10 0.911526 1 C dxx + 20 -0.810471 2 C py 89 -0.810166 6 H s + 91 -0.695900 6 H py 13 -0.601907 1 C dyy + 90 0.548042 6 H px 25 0.491494 2 C dxx + + Vector 87 Occ=0.000000D+00 E= 2.558898D+00 + MO Center= 5.2D-01, -1.3D+00, 1.1D-04, r^2= 1.5D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 2.235737 2 C s 89 -1.367421 6 H s + 91 -1.357828 6 H py 25 -1.182199 2 C dxx + 20 -1.137915 2 C py 88 -1.138612 6 H s + 28 1.000714 2 C dyy 17 0.832841 2 C s + 3 -0.772649 1 C s 30 -0.767007 2 C dzz + + Vector 88 Occ=0.000000D+00 E= 2.710692D+00 + MO Center= -5.7D-02, -3.6D-01, -2.0D-05, r^2= 1.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.966179 1 C s 2 1.336905 1 C s + 13 -1.326243 1 C dyy 15 -1.185352 1 C dzz + 28 -1.151786 2 C dyy 10 -1.072452 1 C dxx + 17 1.042521 2 C s 18 1.013928 2 C s + 30 -0.748956 2 C dzz 89 -0.664865 6 H s + + Vector 89 Occ=0.000000D+00 E= 3.069658D+00 + MO Center= 2.6D-01, -6.0D-01, 3.6D-05, r^2= 2.1D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 3.392856 2 C s 3 -2.854126 1 C s + 28 -1.975054 2 C dyy 10 1.425211 1 C dxx + 25 -1.406138 2 C dxx 13 1.095953 1 C dyy + 30 -1.035531 2 C dzz 15 0.839563 1 C dzz + 7 -0.823328 1 C px 8 0.778295 1 C py + + Vector 90 Occ=0.000000D+00 E= 4.005651D+00 + MO Center= 3.5D-02, 2.9D-01, -5.9D-06, r^2= 4.8D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 2.673060 4 Cl s 71 2.371747 5 Cl s + 33 2.170192 3 Cl s 66 -1.468792 4 Cl dyy + 63 -1.451554 4 Cl dxx 68 -1.446804 4 Cl dzz + 82 -1.298787 5 Cl dxx 85 -1.286499 5 Cl dyy + 87 -1.285077 5 Cl dzz 44 -1.204884 3 Cl dxx + + Vector 91 Occ=0.000000D+00 E= 4.142989D+00 + MO Center= -2.1D-02, -6.0D-01, 1.7D-05, r^2= 5.6D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 2.991688 3 Cl s 71 -2.808086 5 Cl s + 44 -1.732478 3 Cl dxx 47 -1.723362 3 Cl dyy + 49 -1.727127 3 Cl dzz 34 1.649930 3 Cl s + 82 1.622539 5 Cl dxx 85 1.601246 5 Cl dyy + 87 1.601696 5 Cl dzz 72 -1.438171 5 Cl s + + Vector 92 Occ=0.000000D+00 E= 4.222479D+00 + MO Center= -1.4D-01, 7.2D-01, -4.9D-05, r^2= 4.2D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 52 3.092593 4 Cl s 53 2.201549 4 Cl s + 66 -1.878980 4 Cl dyy 71 -1.869636 5 Cl s + 63 -1.850881 4 Cl dxx 68 -1.841609 4 Cl dzz + 33 -1.762818 3 Cl s 8 -1.733584 1 C py + 34 -1.407735 3 Cl s 72 -1.287673 5 Cl s + center of mass -------------- - x = -0.00935812 y = 0.03552476 z = -0.00001080 + x = -0.00935812 y = 0.03552477 z = -0.00001080 moments of inertia (a.u.) ------------------ - 485.631436857515 -4.619464638439 -0.191725107324 - -4.619464638439 1235.092005027240 0.015995412121 - -0.191725107324 0.015995412121 1720.723381120979 - + 485.631429916296 -4.619475648689 -0.191725450570 + -4.619475648689 1235.092000667437 0.015996016255 + -0.191725450570 0.015996016255 1720.723369819692 + Multipole analysis of the density --------------------------------- - + L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 -0.000000 -32.000000 -32.000000 64.000000 - + 1 1 0 0 -0.012787 -0.007832 -0.007832 0.002877 1 0 1 0 -0.511033 -0.252080 -0.252080 -0.006874 1 0 0 1 0.000028 0.000281 0.000281 -0.000534 - - 2 2 0 0 -37.701482 -319.523519 -319.523519 601.345556 - 2 1 1 0 0.068963 0.078712 0.078712 -0.088460 - 2 1 0 1 -0.000026 -0.046726 -0.046726 0.093425 - 2 0 2 0 -34.024256 -138.996880 -138.996880 243.969504 - 2 0 1 1 -0.000116 0.004137 0.004137 -0.008390 + + 2 2 0 0 -37.701482 -319.523518 -319.523518 601.345554 + 2 1 1 0 0.068963 0.078709 0.078709 -0.088455 + 2 1 0 1 -0.000026 -0.046726 -0.046726 0.093426 + 2 0 2 0 -34.024256 -138.996878 -138.996878 243.969501 + 2 0 1 1 -0.000115 0.004137 0.004137 -0.008390 2 0 0 2 -37.607253 -18.803634 -18.803634 0.000015 - - - Parallel integral file used 141 records with 0 large values - Task times cpu: 19.9s wall: 20.0s - - +------------------------------------------------------------ +EAF file 1: "./trichloro_dat.aoints.0" size=6815744 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 13 1 0 12 12 + data(b): 6.82e+06 5.24e+05 0.00e+00 6.29e+06 + time(s): 0.00e+00 0.00e+00 0.00e+00 0.00e+00 0.00e+00 +rate(mb/s): 0.00e+00 0.00e+00 +------------------------------------------------------------ + + + Parallel integral file used 142 records with 0 large values + + + Task times cpu: 4.9s wall: 5.0s + + NWChem Input Module ------------------- - - + + Summary of allocated global arrays ----------------------------------- No active global arrays @@ -2539,12 +4158,12 @@ Trichloroethene BLYP/DZVP2 solvated (UA Radii) ------------------------------ create destroy get put acc scatter gather read&inc -calls: 440 440 1.53e+05 1.22e+04 3.99e+04 0 0 2906 -number of processes/call 1.00e+00 1.00e+00 1.00e+00 0.00e+00 0.00e+00 -bytes total: 2.02e+08 2.60e+07 9.36e+07 0.00e+00 0.00e+00 2.32e+04 -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: 2640768 bytes - +calls: 491 491 5.57e+04 3978 1.13e+04 0 0 3427 +number of processes/call 1.09e+00 1.38e+00 1.06e+00 0.00e+00 0.00e+00 +bytes total: 9.71e+07 1.01e+07 3.83e+07 0.00e+00 0.00e+00 2.74e+04 +bytes remote: 3.49e+07 3.43e+06 1.12e+07 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 778744 bytes + MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: @@ -2553,18 +4172,18 @@ MA usage statistics: heap stack ---- ----- current number of blocks 0 0 - maximum number of blocks 27 50 + maximum number of blocks 25 51 current total bytes 0 0 - maximum total bytes 159079496 33002456 - maximum total K-bytes 159080 33003 - maximum total M-bytes 160 34 - - + maximum total bytes 40589568 33002456 + maximum total K-bytes 40590 33003 + maximum total M-bytes 41 34 + + 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 @@ -2572,17 +4191,18 @@ MA usage statistics: solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 - + 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, - 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, + S. A. Fischer, S. Krishnamoorthy, W. Ma, M. Klemm, O. Villa, Y. Chen, + V. Anisimov, F. Aquino, S. Hirata, M. T. Hackler, V. Konjkov, 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, M. Williamson, + R. J. Harrison, J. R. Rehr, 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. A. Kendall, J. A. Nichols, K. Tsemekhman, @@ -2593,4 +4213,4 @@ MA usage statistics: K. Glaesemann, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. T. Wong, Z. Zhang. - Total times cpu: 65.9s wall: 73.0s + Total times cpu: 19.8s wall: 20.2s