Processor list cu04n[122-123] ARMCI configured for 2 cluster nodes. Network protocol is 'OpenIB Verbs API'. All connections between all procs tested: SUCCESS argument 1 = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tpssh/tpssh.nw ============================== echo of input deck ============================== echo title "Test TPSSH" start tpssh geometry H -1.62522691 0.82336660 -0.41716581 N -1.18023841 -0.07061179 -0.42251903 C 0.19940157 0.03911263 -0.37821942 H 0.77252807 -0.11338046 -1.30706692 F 0.87977314 -0.05004215 0.77235361 end basis cartesian C library 6-31g* N library 6-31g* F library 6-31g* H library 6-31g end dft xc xctpssh grid xfine vectors atomic end task dft dft mult 1 odft xc xctpssh grid xfine vectors atomic end task dft dft mult 3 odft xc xctpssh grid xfine vectors atomic end task dft ================================================================================ Northwest Computational Chemistry Package (NWChem) 6.0 ------------------------------------------------------ Environmental Molecular Sciences Laboratory Pacific Northwest National Laboratory Richland, WA 99352 Copyright (c) 1994-2010 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 -------------- This software and its documentation were developed at the EMSL at Pacific Northwest National Laboratory, a multiprogram national laboratory, operated for the U.S. Department of Energy by Battelle under Contract Number DE-AC05-76RL01830. Support for this work was provided by the Department of Energy Office of Biological and Environmental Research, Office of Basic Energy Sciences, and the Office of Advanced Scientific Computing. Job information --------------- hostname = cu4n122 program = /scratch/nwchem date = Fri Oct 29 11:42:30 2010 compiled = Thu_Oct_28_07:10:53_2010 source = /home/scicons/user/kurt/nwchem-6.0-release-pgf90-final/ nwchem branch = 6.0 input = /mscf/home/d3p852/nwchem-5.1.1/QA/tests/tpssh/tpssh.nw prefix = tpssh. data base = ./tpssh.db status = startup nproc = 8 time left = 1764s Memory information ------------------ heap = 104857601 doubles = 800.0 Mbytes stack = 104857601 doubles = 800.0 Mbytes global = 209715200 doubles = 1600.0 Mbytes (distinct from heap & stack) total = 419430402 doubles = 3200.0 Mbytes verify = yes hardfail = no Directory information --------------------- 0 permanent = . 0 scratch = . NWChem Input Module ------------------- Test TPSSH ---------- Scaling coordinates for geometry "geometry" by 1.889725989 (inverse scale = 0.529177249) C1 symmetry detected ------ auto-z ------ Geometry "geometry" -> "" ------------------------- Output coordinates in angstroms (scale by 1.889725989 to convert to a.u.) No. Tag Charge X Y Z ---- ---------------- ---------- -------------- -------------- -------------- 1 H 1.0000 0.45702107 -1.63174773 0.78857687 2 N 7.0000 0.23616506 -1.22924561 -0.09824637 3 C 6.0000 -0.42748187 -0.02114609 0.03395304 4 H 1.0000 -1.51697132 0.00488043 -0.12981864 5 F 9.0000 0.21907623 1.15094035 -0.01941687 Atomic Mass ----------- H 1.007825 N 14.003070 C 12.000000 F 18.998400 Effective nuclear repulsion energy (a.u.) 65.4147877949 Nuclear Dipole moment (a.u.) ---------------------------- X Y Z ---------------- ---------------- ---------------- 0.0000000000 0.0000000000 0.0000000000 Z-matrix (autoz) -------- Units are Angstrom for bonds and degrees for angles Type Name I J K L M Value ----------- -------- ----- ----- ----- ----- ----- ---------- 1 Stretch 1 2 0.99862 2 Stretch 2 3 1.38470 3 Stretch 3 4 1.10204 4 Stretch 3 5 1.33965 5 Bend 1 2 3 111.89243 6 Bend 2 3 4 118.70039 7 Bend 2 3 5 121.88504 8 Bend 4 3 5 116.77914 9 Torsion 1 2 3 4 -102.85465 10 Torsion 1 2 3 5 96.14431 XYZ format geometry ------------------- 5 geometry H 0.45702107 -1.63174773 0.78857687 N 0.23616506 -1.22924561 -0.09824637 C -0.42748187 -0.02114609 0.03395304 H -1.51697132 0.00488043 -0.12981864 F 0.21907623 1.15094035 -0.01941687 ============================================================================== internuclear distances ------------------------------------------------------------------------------ center one | center two | atomic units | angstroms ------------------------------------------------------------------------------ 2 N | 1 H | 1.88712 | 0.99862 3 C | 2 N | 2.61671 | 1.38471 4 H | 3 C | 2.08255 | 1.10204 5 F | 3 C | 2.53158 | 1.33965 ------------------------------------------------------------------------------ number of included internuclear distances: 4 ============================================================================== ============================================================================== internuclear angles ------------------------------------------------------------------------------ center 1 | center 2 | center 3 | degrees ------------------------------------------------------------------------------ 1 H | 2 N | 3 C | 111.89 2 N | 3 C | 4 H | 118.70 2 N | 3 C | 5 F | 121.89 4 H | 3 C | 5 F | 116.78 ------------------------------------------------------------------------------ number of included internuclear angles: 4 ============================================================================== library name resolved from: environment library file name is: < /mscf/scicons/apps/nwchem-6.0.oct19//src/basis/libraries/> Basis "ao basis" -> "" (cartesian) ----- C (Carbon) ---------- Exponent Coefficients -------------- --------------------------------------------------------- 1 S 3.04752490E+03 0.001835 1 S 4.57369510E+02 0.014037 1 S 1.03948690E+02 0.068843 1 S 2.92101550E+01 0.232184 1 S 9.28666300E+00 0.467941 1 S 3.16392700E+00 0.362312 2 S 7.86827240E+00 -0.119332 2 S 1.88128850E+00 -0.160854 2 S 5.44249300E-01 1.143456 3 P 7.86827240E+00 0.068999 3 P 1.88128850E+00 0.316424 3 P 5.44249300E-01 0.744308 4 S 1.68714400E-01 1.000000 5 P 1.68714400E-01 1.000000 6 D 8.00000000E-01 1.000000 N (Nitrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 4.17351100E+03 0.001835 1 S 6.27457900E+02 0.013995 1 S 1.42902100E+02 0.068587 1 S 4.02343300E+01 0.232241 1 S 1.28202100E+01 0.469070 1 S 4.39043700E+00 0.360455 2 S 1.16263580E+01 -0.114961 2 S 2.71628000E+00 -0.169118 2 S 7.72218000E-01 1.145852 3 P 1.16263580E+01 0.067580 3 P 2.71628000E+00 0.323907 3 P 7.72218000E-01 0.740895 4 S 2.12031300E-01 1.000000 5 P 2.12031300E-01 1.000000 6 D 8.00000000E-01 1.000000 F (Fluorine) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 7.00171309E+03 0.001820 1 S 1.05136609E+03 0.013916 1 S 2.39285690E+02 0.068405 1 S 6.73974453E+01 0.233186 1 S 2.15199573E+01 0.471267 1 S 7.40310130E+00 0.356619 2 S 2.08479528E+01 -0.108507 2 S 4.80830834E+00 -0.146452 2 S 1.34406986E+00 1.128689 3 P 2.08479528E+01 0.071629 3 P 4.80830834E+00 0.345912 3 P 1.34406986E+00 0.722470 4 S 3.58151393E-01 1.000000 5 P 3.58151393E-01 1.000000 6 D 8.00000000E-01 1.000000 H (Hydrogen) ------------ Exponent Coefficients -------------- --------------------------------------------------------- 1 S 1.87311370E+01 0.033495 1 S 2.82539370E+00 0.234727 1 S 6.40121700E-01 0.813757 2 S 1.61277800E-01 1.000000 Summary of "ao basis" -> "" (cartesian) ------------------------------------------------------------------------------ Tag Description Shells Functions and Types ---------------- ------------------------------ ------ --------------------- C 6-31g* 6 15 3s2p1d N 6-31g* 6 15 3s2p1d F 6-31g* 6 15 3s2p1d H 6-31g 2 2 2s NWChem DFT Module ----------------- Test TPSSH Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: closed shell. No. of atoms : 5 No. of electrons : 24 Alpha electrons : 12 Beta electrons : 12 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 49 number of shells: 22 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- TPSS hybrid Method XC Functional Hartree-Fock (Exact) Exchange 0.100 TPSS metaGGA Exchange Functional 0.900 TPSS03 metaGGA Correlation Functional 1.000 Grid Information ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- H 0.35 100 8.0 1202 N 0.65 100 7.0 1454 C 0.70 100 7.0 1454 F 0.50 100 8.0 1454 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -192.32278949 Non-variational initial energy ------------------------------ Total energy = -193.147498 1-e energy = -394.179153 2-e energy = 135.616868 HOMO = -0.281088 LUMO = -0.025805 Time after variat. SCF: 0.7 Time prior to 1st pass: 0.7 Integral file = ./tpssh.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 4 Max. records in file = 169376 No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.098D+04 #integrals = 7.749D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./tpssh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 34 Max. recs in file = 903273 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 104.18 104175259 Stack Space remaining (MW): 104.86 104857208 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -193.6416911267 -2.59D+02 4.82D-02 1.14D+00 1.7 d= 0,ls=0.0,diis 2 -192.6188102573 1.02D+00 4.13D-02 9.23D+00 2.7 d= 0,ls=0.0,diis 3 -193.7563030920 -1.14D+00 8.97D-03 3.80D-01 3.6 d= 0,ls=0.0,diis 4 -193.7902805473 -3.40D-02 1.75D-03 4.88D-02 4.6 d= 0,ls=0.0,diis 5 -193.7943179412 -4.04D-03 4.28D-04 1.03D-03 5.6 d= 0,ls=0.0,diis 6 -193.7944426267 -1.25D-04 1.18D-04 4.38D-05 6.5 d= 0,ls=0.0,diis 7 -193.7944477622 -5.14D-06 2.03D-05 1.59D-06 7.5 d= 0,ls=0.0,diis 8 -193.7944479560 -1.94D-07 3.48D-06 4.45D-08 8.4 Total DFT energy = -193.794447956021 One electron energy = -395.388348781055 Coulomb energy = 159.594206401577 Exchange-Corr. energy = -23.415093371456 Nuclear repulsion energy = 65.414787794912 Numeric. integr. density = 24.000000006191 Total iterative time = 7.7s DFT Final Molecular Orbital Analysis ------------------------------------ Vector 2 Occ=2.000000D+00 E=-1.423942D+01 MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.993725 2 N s Vector 3 Occ=2.000000D+00 E=-1.029373D+01 MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.994378 3 C s Vector 4 Occ=2.000000D+00 E=-1.230325D+00 MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.507268 5 F s 40 0.434873 5 F s 35 -0.219738 5 F s Vector 5 Occ=2.000000D+00 E=-8.354231D-01 MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.366074 2 N s 8 0.361254 2 N s 19 0.243822 3 C s 3 -0.175162 2 N s Vector 6 Occ=2.000000D+00 E=-6.376950D-01 MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.302573 3 C s 23 0.250512 3 C s 38 -0.245190 5 F py 40 -0.239898 5 F s 8 -0.210266 2 N s 37 -0.209952 5 F px 4 -0.176127 2 N s 33 0.166457 4 H s Vector 7 Occ=2.000000D+00 E=-5.272002D-01 MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.449760 5 F py 20 0.342870 3 C px 42 -0.268917 5 F py 33 -0.196657 4 H s 21 0.169939 3 C py 40 -0.156402 5 F s Vector 8 Occ=2.000000D+00 E=-4.911085D-01 MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.320946 5 F px 6 0.255987 2 N py 21 -0.227303 3 C py 39 -0.209364 5 F pz 41 0.199451 5 F px 1 -0.197831 1 H s 7 -0.188679 2 N pz 20 0.152487 3 C px Vector 9 Occ=2.000000D+00 E=-4.590331D-01 MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.543455 5 F pz 43 0.363007 5 F pz 22 0.195181 3 C pz 37 0.193433 5 F px Vector 10 Occ=2.000000D+00 E=-3.836386D-01 MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.473607 5 F px 41 -0.325399 5 F px 38 0.239272 5 F py 20 0.200649 3 C px 8 0.192100 2 N s 6 0.182707 2 N py 34 -0.167017 4 H s 33 -0.163450 4 H s 7 -0.163094 2 N pz 42 0.163063 5 F py Vector 11 Occ=2.000000D+00 E=-3.010064D-01 MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.366130 2 N pz 8 0.312151 2 N s 11 -0.249494 2 N pz 22 -0.246774 3 C pz 39 0.233237 5 F pz 6 -0.205608 2 N py 43 0.180765 5 F pz 4 0.160542 2 N s 26 -0.153190 3 C pz 10 -0.150897 2 N py Vector 12 Occ=2.000000D+00 E=-2.003659D-01 MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.520349 2 N px 9 0.409287 2 N px 6 0.260188 2 N py 10 0.228947 2 N py 40 -0.167764 5 F s 38 0.159623 5 F py 34 0.152529 4 H s Vector 13 Occ=0.000000D+00 E=-9.761966D-02 MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -0.558852 3 C pz 26 -0.471308 3 C pz 8 -0.296269 2 N s 7 0.263587 2 N pz 39 0.246257 5 F pz 11 0.240656 2 N pz 43 0.217709 5 F pz 2 0.213833 1 H s 23 -0.163362 3 C s Vector 14 Occ=0.000000D+00 E= 9.349807D-02 MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.619955 3 C s 34 -1.392650 4 H s 8 -0.752992 2 N s 2 0.740790 1 H s 40 -0.426490 5 F s 24 -0.304660 3 C px 11 -0.301073 2 N pz 42 0.239001 5 F py 19 0.229192 3 C s 38 0.197165 5 F py Vector 15 Occ=0.000000D+00 E= 1.347927D-01 MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.543768 1 H s 8 1.221173 2 N s 34 -1.074616 4 H s 11 0.683034 2 N pz 24 -0.596874 3 C px 23 0.499909 3 C s 7 0.260439 2 N pz 20 -0.227931 3 C px 26 -0.224557 3 C pz 9 0.191028 2 N px Vector 16 Occ=0.000000D+00 E= 1.768794D-01 MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.031582 3 C py 34 -0.970588 4 H s 40 0.888747 5 F s 24 -0.757838 3 C px 8 -0.660145 2 N s 9 0.421367 2 N px 20 -0.419366 3 C px 2 0.396040 1 H s 42 -0.393737 5 F py 21 -0.351105 3 C py Vector 17 Occ=0.000000D+00 E= 2.906908D-01 MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.605349 3 C py 8 1.569036 2 N s 23 -1.547453 3 C s 10 1.283664 2 N py 24 -1.001866 3 C px 2 0.692601 1 H s 9 -0.657538 2 N px 34 -0.459501 4 H s 6 0.349146 2 N py 20 -0.308091 3 C px Vector 18 Occ=0.000000D+00 E= 5.066175D-01 MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.309508 3 C py 21 0.910099 3 C py 23 -0.769219 3 C s 40 0.739256 5 F s 24 -0.385096 3 C px 19 0.359939 3 C s 38 0.270045 5 F py 8 -0.253406 2 N s 10 0.234575 2 N py 45 0.175103 5 F dxy Vector 19 Occ=0.000000D+00 E= 5.188191D-01 MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.217960 3 C pz 22 0.970754 3 C pz 24 0.355405 3 C px 8 -0.251735 2 N s 20 -0.196045 3 C px 25 -0.168315 3 C py 21 0.155217 3 C py Vector 20 Occ=0.000000D+00 E= 5.735543D-01 MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.526655 3 C px 23 1.331287 3 C s 19 -0.858595 3 C s 25 -0.727150 3 C py 8 -0.710278 2 N s 20 -0.651581 3 C px 34 0.587954 4 H s 21 0.348289 3 C py 2 -0.313503 1 H s 26 0.274890 3 C pz Vector 21 Occ=0.000000D+00 E= 6.671081D-01 MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.108875 3 C px 23 1.085688 3 C s 33 -0.687739 4 H s 19 -0.581695 3 C s 5 0.510821 2 N px 34 -0.441822 4 H s 9 -0.313522 2 N px 20 0.242524 3 C px 8 0.230340 2 N s 11 -0.183318 2 N pz Vector 22 Occ=0.000000D+00 E= 7.182775D-01 MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.178792 2 N py 23 0.788463 3 C s 6 0.620021 2 N py 7 0.580024 2 N pz 9 0.528451 2 N px 11 -0.437778 2 N pz 1 -0.397145 1 H s 25 -0.345988 3 C py 5 -0.238749 2 N px 8 -0.229639 2 N s center of mass -------------- x = 0.05108870 y = 0.11090912 z = -0.02706111 moments of inertia (a.u.) ------------------ 177.277805604554 0.000000000000 0.000000000000 0.000000000000 25.609104683858 0.000000000000 0.000000000000 0.000000000000 197.243046469324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 1 1 0 0 -0.585472 -0.292736 -0.292736 0.000000 1 0 1 0 0.280736 0.140368 0.140368 0.000000 1 0 0 1 0.536946 0.268473 0.268473 0.000000 2 2 0 0 -11.764635 -13.790229 -13.790229 15.815822 2 1 1 0 -0.483445 0.582747 0.582747 -1.648939 2 1 0 1 0.586228 -0.188160 -0.188160 0.962548 2 0 2 0 -13.752636 -51.808510 -51.808510 89.864384 2 0 1 1 -1.794719 0.258677 0.258677 -2.312073 2 0 0 2 -11.584222 -7.071593 -7.071593 2.558963 Parallel integral file used 23 records with 0 large values Task times cpu: 7.9s wall: 8.3s NWChem Input Module ------------------- NWChem DFT Module ----------------- Test TPSSH Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 5 No. of electrons : 24 Alpha electrons : 12 Beta electrons : 12 Charge : 0 Spin multiplicity: 1 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 49 number of shells: 22 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- TPSS hybrid Method XC Functional Hartree-Fock (Exact) Exchange 0.100 TPSS metaGGA Exchange Functional 0.900 TPSS03 metaGGA Correlation Functional 1.000 Grid Information ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- H 0.35 100 8.0 1202 N 0.65 100 7.0 1454 C 0.70 100 7.0 1454 F 0.50 100 8.0 1454 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -192.32278949 Non-variational initial energy ------------------------------ Total energy = -193.147498 1-e energy = -394.179153 2-e energy = 135.616868 HOMO = -0.281088 LUMO = -0.025805 Time after variat. SCF: 8.5 Time prior to 1st pass: 8.5 Integral file = ./tpssh.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 4 Max. records in file = 169373 No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.095D+04 #integrals = 7.618D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./tpssh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 34 Max. recs in file = 903252 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 104.18 104175235 Stack Space remaining (MW): 104.86 104857036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -193.6416907700 -2.59D+02 2.41D-02 2.85D-01 10.4 2.41D-02 2.85D-01 d= 0,ls=0.0,diis 2 -192.6188104339 1.02D+00 2.06D-02 2.31D+00 12.8 2.06D-02 2.31D+00 d= 0,ls=0.0,diis 3 -193.7563031022 -1.14D+00 4.48D-03 9.50D-02 15.3 4.48D-03 9.50D-02 d= 0,ls=0.0,diis 4 -193.7902805415 -3.40D-02 8.74D-04 1.22D-02 17.8 8.74D-04 1.22D-02 d= 0,ls=0.0,diis 5 -193.7943179363 -4.04D-03 2.14D-04 2.58D-04 20.3 2.14D-04 2.58D-04 d= 0,ls=0.0,diis 6 -193.7944426220 -1.25D-04 5.92D-05 1.09D-05 22.7 5.92D-05 1.09D-05 d= 0,ls=0.0,diis 7 -193.7944477575 -5.14D-06 1.01D-05 3.97D-07 25.2 1.01D-05 3.97D-07 d= 0,ls=0.0,diis 8 -193.7944479514 -1.94D-07 1.74D-06 1.11D-08 27.6 1.74D-06 1.11D-08 Total DFT energy = -193.794447951350 One electron energy = -395.388348759642 Coulomb energy = 159.594206381042 Exchange-Corr. energy = -23.415093367662 Nuclear repulsion energy = 65.414787794912 Numeric. integr. density = 24.000000005966 Total iterative time = 19.1s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 2 Occ=1.000000D+00 E=-1.423942D+01 MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.993725 2 N s Vector 3 Occ=1.000000D+00 E=-1.029373D+01 MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.994378 3 C s Vector 4 Occ=1.000000D+00 E=-1.230325D+00 MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.507268 5 F s 40 0.434873 5 F s 35 -0.219738 5 F s Vector 5 Occ=1.000000D+00 E=-8.354232D-01 MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.366074 2 N s 8 0.361254 2 N s 19 0.243822 3 C s 3 -0.175162 2 N s Vector 6 Occ=1.000000D+00 E=-6.376950D-01 MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.302573 3 C s 23 0.250512 3 C s 38 -0.245190 5 F py 40 -0.239898 5 F s 8 -0.210266 2 N s 37 -0.209952 5 F px 4 -0.176127 2 N s 33 0.166457 4 H s Vector 7 Occ=1.000000D+00 E=-5.272002D-01 MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 -0.449760 5 F py 20 0.342870 3 C px 42 -0.268917 5 F py 33 -0.196657 4 H s 21 0.169939 3 C py 40 -0.156402 5 F s Vector 8 Occ=1.000000D+00 E=-4.911085D-01 MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.320946 5 F px 6 0.255987 2 N py 21 -0.227303 3 C py 39 -0.209364 5 F pz 41 0.199451 5 F px 1 -0.197831 1 H s 7 -0.188679 2 N pz 20 0.152487 3 C px Vector 9 Occ=1.000000D+00 E=-4.590331D-01 MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 0.543455 5 F pz 43 0.363008 5 F pz 22 0.195181 3 C pz 37 0.193433 5 F px Vector 10 Occ=1.000000D+00 E=-3.836386D-01 MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.473607 5 F px 41 -0.325399 5 F px 38 0.239272 5 F py 20 0.200649 3 C px 8 0.192100 2 N s 6 0.182707 2 N py 34 -0.167017 4 H s 33 -0.163450 4 H s 7 -0.163093 2 N pz 42 0.163063 5 F py Vector 11 Occ=1.000000D+00 E=-3.010064D-01 MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.366130 2 N pz 8 0.312151 2 N s 11 -0.249494 2 N pz 22 -0.246774 3 C pz 39 0.233237 5 F pz 6 -0.205608 2 N py 43 0.180765 5 F pz 4 0.160542 2 N s 26 -0.153190 3 C pz 10 -0.150897 2 N py Vector 12 Occ=1.000000D+00 E=-2.003659D-01 MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.520349 2 N px 9 0.409287 2 N px 6 0.260188 2 N py 10 0.228947 2 N py 40 -0.167764 5 F s 38 0.159623 5 F py 34 0.152529 4 H s Vector 13 Occ=0.000000D+00 E=-9.761965D-02 MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -0.558852 3 C pz 26 -0.471308 3 C pz 8 -0.296269 2 N s 7 0.263587 2 N pz 39 0.246257 5 F pz 11 0.240656 2 N pz 43 0.217709 5 F pz 2 0.213833 1 H s 23 -0.163361 3 C s Vector 14 Occ=0.000000D+00 E= 9.349807D-02 MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 1.619955 3 C s 34 -1.392650 4 H s 8 -0.752992 2 N s 2 0.740790 1 H s 40 -0.426490 5 F s 24 -0.304660 3 C px 11 -0.301073 2 N pz 42 0.239001 5 F py 19 0.229192 3 C s 38 0.197165 5 F py Vector 15 Occ=0.000000D+00 E= 1.347927D-01 MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.543768 1 H s 8 1.221173 2 N s 34 -1.074616 4 H s 11 0.683034 2 N pz 24 -0.596874 3 C px 23 0.499909 3 C s 7 0.260439 2 N pz 20 -0.227931 3 C px 26 -0.224557 3 C pz 9 0.191028 2 N px Vector 16 Occ=0.000000D+00 E= 1.768794D-01 MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.031582 3 C py 34 -0.970589 4 H s 40 0.888747 5 F s 24 -0.757838 3 C px 8 -0.660145 2 N s 9 0.421367 2 N px 20 -0.419366 3 C px 2 0.396040 1 H s 42 -0.393737 5 F py 21 -0.351105 3 C py Vector 17 Occ=0.000000D+00 E= 2.906908D-01 MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.605348 3 C py 8 1.569036 2 N s 23 -1.547453 3 C s 10 1.283664 2 N py 24 -1.001866 3 C px 2 0.692601 1 H s 9 -0.657538 2 N px 34 -0.459501 4 H s 6 0.349146 2 N py 20 -0.308091 3 C px Vector 18 Occ=0.000000D+00 E= 5.066175D-01 MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.309508 3 C py 21 0.910099 3 C py 23 -0.769219 3 C s 40 0.739256 5 F s 24 -0.385096 3 C px 19 0.359940 3 C s 38 0.270045 5 F py 8 -0.253406 2 N s 10 0.234575 2 N py 45 0.175103 5 F dxy Vector 19 Occ=0.000000D+00 E= 5.188191D-01 MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.217959 3 C pz 22 0.970754 3 C pz 24 0.355405 3 C px 8 -0.251735 2 N s 20 -0.196045 3 C px 25 -0.168315 3 C py 21 0.155217 3 C py Vector 20 Occ=0.000000D+00 E= 5.735543D-01 MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.526655 3 C px 23 1.331287 3 C s 19 -0.858595 3 C s 25 -0.727150 3 C py 8 -0.710278 2 N s 20 -0.651581 3 C px 34 0.587954 4 H s 21 0.348289 3 C py 2 -0.313503 1 H s 26 0.274890 3 C pz Vector 21 Occ=0.000000D+00 E= 6.671081D-01 MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.108875 3 C px 23 -1.085688 3 C s 33 0.687739 4 H s 19 0.581695 3 C s 5 -0.510821 2 N px 34 0.441822 4 H s 9 0.313522 2 N px 20 -0.242524 3 C px 8 -0.230340 2 N s 11 0.183318 2 N pz Vector 22 Occ=0.000000D+00 E= 7.182775D-01 MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.178792 2 N py 23 -0.788463 3 C s 6 -0.620021 2 N py 7 -0.580024 2 N pz 9 -0.528451 2 N px 11 0.437778 2 N pz 1 0.397145 1 H s 25 0.345988 3 C py 5 0.238749 2 N px 8 0.229639 2 N s DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 2 Occ=1.000000D+00 E=-1.423942D+01 MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 -0.993725 2 N s Vector 3 Occ=1.000000D+00 E=-1.029373D+01 MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.994378 3 C s Vector 4 Occ=1.000000D+00 E=-1.230325D+00 MO Center= 1.3D-01, 9.9D-01, -1.2D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 -0.507268 5 F s 40 -0.434873 5 F s 35 0.219738 5 F s Vector 5 Occ=1.000000D+00 E=-8.354232D-01 MO Center= 3.0D-02, -8.3D-01, 6.7D-02, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 -0.366074 2 N s 8 -0.361254 2 N s 19 -0.243822 3 C s 3 0.175162 2 N s Vector 6 Occ=1.000000D+00 E=-6.376950D-01 MO Center= -2.2D-01, 1.7D-01, 3.4D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.302573 3 C s 23 0.250512 3 C s 38 -0.245190 5 F py 40 -0.239898 5 F s 8 -0.210266 2 N s 37 -0.209952 5 F px 4 -0.176127 2 N s 33 0.166457 4 H s Vector 7 Occ=1.000000D+00 E=-5.272002D-01 MO Center= -3.2D-01, 5.4D-01, -3.6D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.449760 5 F py 20 -0.342870 3 C px 42 0.268917 5 F py 33 0.196657 4 H s 21 -0.169939 3 C py 40 0.156402 5 F s Vector 8 Occ=1.000000D+00 E=-4.911085D-01 MO Center= 1.4D-01, -2.2D-01, 7.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.320946 5 F px 6 -0.255987 2 N py 21 0.227303 3 C py 39 0.209364 5 F pz 41 -0.199451 5 F px 1 0.197831 1 H s 7 0.188679 2 N pz 20 -0.152487 3 C px Vector 9 Occ=1.000000D+00 E=-4.590331D-01 MO Center= 1.3D-01, 7.4D-01, 4.4D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.543455 5 F pz 43 -0.363008 5 F pz 22 -0.195181 3 C pz 37 -0.193433 5 F px Vector 10 Occ=1.000000D+00 E=-3.836386D-01 MO Center= -1.7D-02, 4.0D-01, -3.7D-03, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 0.473607 5 F px 41 0.325399 5 F px 38 -0.239272 5 F py 20 -0.200649 3 C px 8 -0.192100 2 N s 6 -0.182707 2 N py 34 0.167017 4 H s 33 0.163450 4 H s 7 0.163093 2 N pz 42 -0.163063 5 F py Vector 11 Occ=1.000000D+00 E=-3.010064D-01 MO Center= 1.1D-01, -7.6D-01, -1.4D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 -0.366130 2 N pz 8 0.312151 2 N s 11 -0.249494 2 N pz 22 -0.246774 3 C pz 39 0.233237 5 F pz 6 -0.205608 2 N py 43 0.180765 5 F pz 4 0.160542 2 N s 26 -0.153190 3 C pz 10 -0.150897 2 N py Vector 12 Occ=1.000000D+00 E=-2.003659D-01 MO Center= 1.5D-01, -1.0D+00, -7.8D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 -0.520349 2 N px 9 -0.409287 2 N px 6 -0.260188 2 N py 10 -0.228947 2 N py 40 0.167764 5 F s 38 -0.159623 5 F py 34 -0.152529 4 H s Vector 13 Occ=0.000000D+00 E=-9.761965D-02 MO Center= -1.8D-01, -3.2D-01, 4.8D-02, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 0.558852 3 C pz 26 0.471308 3 C pz 8 0.296269 2 N s 7 -0.263587 2 N pz 39 -0.246257 5 F pz 11 -0.240656 2 N pz 43 -0.217709 5 F pz 2 -0.213833 1 H s 23 0.163361 3 C s Vector 14 Occ=0.000000D+00 E= 9.349807D-02 MO Center= -8.8D-01, -2.2D-01, 6.9D-02, r^2= 3.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 -1.619955 3 C s 34 1.392650 4 H s 8 0.752992 2 N s 2 -0.740790 1 H s 40 0.426490 5 F s 24 0.304660 3 C px 11 0.301073 2 N pz 42 -0.239001 5 F py 19 -0.229192 3 C s 38 -0.197165 5 F py Vector 15 Occ=0.000000D+00 E= 1.347927D-01 MO Center= -1.0D-01, -1.2D+00, 6.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.543768 1 H s 8 1.221173 2 N s 34 -1.074616 4 H s 11 0.683034 2 N pz 24 -0.596874 3 C px 23 0.499909 3 C s 7 0.260439 2 N pz 20 -0.227931 3 C px 26 -0.224557 3 C pz 9 0.191028 2 N px Vector 16 Occ=0.000000D+00 E= 1.768794D-01 MO Center= -4.7D-01, 7.8D-02, 2.9D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.031582 3 C py 34 -0.970589 4 H s 40 0.888747 5 F s 24 -0.757838 3 C px 8 -0.660145 2 N s 9 0.421367 2 N px 20 -0.419366 3 C px 2 0.396040 1 H s 42 -0.393737 5 F py 21 -0.351105 3 C py Vector 17 Occ=0.000000D+00 E= 2.906908D-01 MO Center= -2.5D-01, -4.5D-01, 2.0D-02, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.605348 3 C py 8 1.569036 2 N s 23 -1.547453 3 C s 10 1.283664 2 N py 24 -1.001866 3 C px 2 0.692601 1 H s 9 -0.657538 2 N px 34 -0.459501 4 H s 6 0.349146 2 N py 20 -0.308091 3 C px Vector 18 Occ=0.000000D+00 E= 5.066175D-01 MO Center= -4.1D-01, 2.3D-01, -1.6D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.309508 3 C py 21 -0.910099 3 C py 23 0.769219 3 C s 40 -0.739256 5 F s 24 0.385096 3 C px 19 -0.359940 3 C s 38 -0.270045 5 F py 8 0.253406 2 N s 10 -0.234575 2 N py 45 -0.175103 5 F dxy Vector 19 Occ=0.000000D+00 E= 5.188191D-01 MO Center= -4.9D-01, -2.9D-02, 5.2D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -1.217959 3 C pz 22 0.970754 3 C pz 24 0.355405 3 C px 8 -0.251735 2 N s 20 -0.196045 3 C px 25 -0.168315 3 C py 21 0.155217 3 C py Vector 20 Occ=0.000000D+00 E= 5.735543D-01 MO Center= 1.9D-01, -2.2D-01, 2.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.526655 3 C px 23 -1.331287 3 C s 19 0.858595 3 C s 25 0.727150 3 C py 8 0.710278 2 N s 20 0.651581 3 C px 34 -0.587954 4 H s 21 -0.348289 3 C py 2 0.313503 1 H s 26 -0.274890 3 C pz Vector 21 Occ=0.000000D+00 E= 6.671081D-01 MO Center= -5.8D-01, -3.8D-01, -7.5D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.108875 3 C px 23 1.085688 3 C s 33 -0.687739 4 H s 19 -0.581695 3 C s 5 0.510821 2 N px 34 -0.441822 4 H s 9 -0.313522 2 N px 20 0.242524 3 C px 8 0.230340 2 N s 11 -0.183318 2 N pz Vector 22 Occ=0.000000D+00 E= 7.182775D-01 MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.178792 2 N py 23 -0.788463 3 C s 6 -0.620021 2 N py 7 -0.580024 2 N pz 9 -0.528451 2 N px 11 0.437778 2 N pz 1 0.397145 1 H s 25 0.345988 3 C py 5 0.238749 2 N px 8 0.229639 2 N s alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 18 19 20 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 40 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 alpha 41 42 43 44 45 46 47 48 49 beta 41 42 43 44 45 46 47 48 49 overlap 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 1.000 -------------------------- Expectation value of S2: -------------------------- = 0.0000 (Exact = 0.0000) center of mass -------------- x = 0.05108870 y = 0.11090912 z = -0.02706111 moments of inertia (a.u.) ------------------ 177.277805604554 0.000000000000 0.000000000000 0.000000000000 25.609104683858 0.000000000000 0.000000000000 0.000000000000 197.243046469324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -12.000000 -12.000000 24.000000 1 1 0 0 -0.585472 -0.292736 -0.292736 0.000000 1 0 1 0 0.280736 0.140368 0.140368 0.000000 1 0 0 1 0.536946 0.268473 0.268473 0.000000 2 2 0 0 -11.764635 -13.790229 -13.790229 15.815822 2 1 1 0 -0.483445 0.582747 0.582747 -1.648939 2 1 0 1 0.586228 -0.188160 -0.188160 0.962548 2 0 2 0 -13.752636 -51.808510 -51.808510 89.864384 2 0 1 1 -1.794719 0.258677 0.258677 -2.312073 2 0 0 2 -11.584222 -7.071593 -7.071593 2.558963 Parallel integral file used 22 records with 0 large values Task times cpu: 19.2s wall: 20.5s NWChem Input Module ------------------- NWChem DFT Module ----------------- Test TPSSH Caching 1-el integrals General Information ------------------- SCF calculation type: DFT Wavefunction type: spin polarized. No. of atoms : 5 No. of electrons : 24 Alpha electrons : 13 Beta electrons : 11 Charge : 0 Spin multiplicity: 3 Use of symmetry is: off; symmetry adaption is: off Maximum number of iterations: 30 AO basis - number of functions: 49 number of shells: 22 Convergence on energy requested: 1.00D-06 Convergence on density requested: 1.00D-05 Convergence on gradient requested: 5.00D-04 XC Information -------------- TPSS hybrid Method XC Functional Hartree-Fock (Exact) Exchange 0.100 TPSS metaGGA Exchange Functional 0.900 TPSS03 metaGGA Correlation Functional 1.000 Grid Information ---------------- Grid used for XC integration: xfine Radial quadrature: Mura-Knowles Angular quadrature: Lebedev. Tag B.-S. Rad. Rad. Pts. Rad. Cut. Ang. Pts. --- ---------- --------- --------- --------- H 0.35 100 8.0 1202 N 0.65 100 7.0 1454 C 0.70 100 7.0 1454 F 0.50 100 8.0 1454 Grid pruning is: on Number of quadrature shells: 500 Spatial weights used: Erf1 Convergence Information ----------------------- Convergence aids based upon iterative change in total energy or number of iterations. Levelshifting, if invoked, occurs when the HOMO/LUMO gap drops below (HL_TOL): 1.00D-02 DIIS, if invoked, will attempt to extrapolate using up to (NFOCK): 10 stored Fock matrices. Damping( 0%) Levelshifting(0.5) DIIS --------------- ------------------- --------------- dE on: start ASAP start dE off: 2 iters 30 iters 30 iters Screening Tolerance Information ------------------------------- Density screening/tol_rho: 1.00D-10 AO Gaussian exp screening on grid/accAOfunc: 14 CD Gaussian exp screening on grid/accCDfunc: 20 XC Gaussian exp screening on grid/accXCfunc: 20 Schwarz screening/accCoul: 1.00D-08 Superposition of Atomic Density Guess ------------------------------------- Sum of atomic energies: -192.32278949 Non-variational initial energy ------------------------------ Total energy = -193.147498 1-e energy = -394.179153 2-e energy = 135.616868 HOMO = -0.281088 LUMO = -0.025805 Time after variat. SCF: 27.7 Time prior to 1st pass: 27.7 Integral file = ./tpssh.aoints.0 Record size in doubles = 65536 No. of integs per rec = 43688 Max. records in memory = 4 Max. records in file = 169373 No. of bits per label = 8 No. of bits per value = 64 #quartets = 3.095D+04 #integrals = 7.618D+05 #direct = 0.0% #cached =100.0% File balance: exchanges= 0 moved= 0 time= 0.0 Grid_pts file = ./tpssh.gridpts.0 Record size in doubles = 12289 No. of grid_pts per rec = 3070 Max. records in memory = 34 Max. recs in file = 903252 Memory utilization after 1st SCF pass: Heap Space remaining (MW): 104.18 104175235 Stack Space remaining (MW): 104.86 104857036 convergence iter energy DeltaE RMS-Dens Diis-err time ---------------- ----- ----------------- --------- --------- --------- ------ d= 0,ls=0.0,diis 1 -193.6853759057 -2.59D+02 1.09D-02 1.27D-01 30.1 8.93D-03 1.01D-01 d= 0,ls=0.0,diis 2 -193.6747490489 1.06D-02 5.18D-03 1.90D-01 32.6 5.27D-03 1.92D-01 d= 0,ls=0.0,diis 3 -193.7433847686 -6.86D-02 1.22D-03 1.12D-02 35.1 1.25D-03 1.10D-02 d= 0,ls=0.0,diis 4 -193.7465096628 -3.12D-03 6.48D-04 1.10D-03 37.6 4.36D-04 8.04D-04 d= 0,ls=0.0,diis 5 -193.7468938528 -3.84D-04 1.78D-04 1.06D-04 40.1 1.78D-04 9.52D-05 d= 0,ls=0.0,diis 6 -193.7469436401 -4.98D-05 5.59D-05 1.52D-05 42.6 8.61D-05 1.74D-05 d= 0,ls=0.0,diis 7 -193.7469540196 -1.04D-05 3.93D-05 2.01D-06 45.1 4.60D-05 1.01D-06 d= 0,ls=0.0,diis 8 -193.7469560885 -2.07D-06 1.60D-05 1.53D-07 47.5 2.42D-05 1.11D-07 d= 0,ls=0.0,diis 9 -193.7469564251 -3.37D-07 4.93D-06 1.59D-08 50.0 1.02D-05 1.71D-08 d= 0,ls=0.0,diis 10 -193.7469564767 -5.16D-08 2.55D-06 3.52D-09 52.5 4.37D-06 2.03D-09 Total DFT energy = -193.746956476687 One electron energy = -395.453363392193 Coulomb energy = 159.794159817845 Exchange-Corr. energy = -23.502540697251 Nuclear repulsion energy = 65.414787794912 Numeric. integr. density = 24.000000005143 Total iterative time = 24.8s DFT Final Alpha Molecular Orbital Analysis ------------------------------------------ Vector 1 Occ=1.000000D+00 E=-2.463019D+01 MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.993500 5 F s Vector 2 Occ=1.000000D+00 E=-1.432156D+01 MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.993421 2 N s Vector 3 Occ=1.000000D+00 E=-1.021308D+01 MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 -0.993807 3 C s Vector 4 Occ=1.000000D+00 E=-1.198105D+00 MO Center= 1.3D-01, 9.8D-01, -1.3D-02, r^2= 4.2D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.506464 5 F s 40 0.434952 5 F s 35 -0.219648 5 F s Vector 5 Occ=1.000000D+00 E=-9.008434D-01 MO Center= 1.0D-01, -9.6D-01, 8.3D-02, r^2= 8.1D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 4 0.415348 2 N s 8 0.412168 2 N s 3 -0.191306 2 N s 19 0.182835 3 C s Vector 6 Occ=1.000000D+00 E=-6.324536D-01 MO Center= -2.0D-01, -1.0D-01, 4.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 -0.333575 3 C s 23 -0.301623 3 C s 40 0.227792 5 F s 38 0.213138 5 F py 8 0.203942 2 N s 6 -0.163392 2 N py 18 0.154941 3 C s 33 -0.154910 4 H s 1 0.154314 1 H s 37 0.152340 5 F px Vector 7 Occ=1.000000D+00 E=-5.090080D-01 MO Center= 1.0D-01, 1.6D-01, 1.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.363021 5 F py 21 -0.301803 3 C py 37 0.228848 5 F px 42 0.213024 5 F py 40 0.207907 5 F s 5 -0.200810 2 N px 7 -0.170282 2 N pz 6 0.167088 2 N py 1 -0.150812 1 H s Vector 8 Occ=1.000000D+00 E=-5.009747D-01 MO Center= -3.1D-01, 2.0D-03, 1.7D-02, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 0.358044 3 C px 38 -0.262021 5 F py 6 0.250119 2 N py 33 -0.190689 4 H s 37 0.186084 5 F px 42 -0.161827 5 F py Vector 9 Occ=1.000000D+00 E=-4.432172D-01 MO Center= 9.2D-02, 6.6D-01, 2.3D-02, r^2= 1.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.525707 5 F pz 43 -0.341732 5 F pz 22 -0.258681 3 C pz 26 -0.160733 3 C pz Vector 10 Occ=1.000000D+00 E=-3.740645D-01 MO Center= 9.9D-02, 3.5D-01, -5.1D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.456899 5 F px 8 0.322018 2 N s 41 -0.309480 5 F px 7 -0.265390 2 N pz 39 0.218922 5 F pz 38 0.194857 5 F py 43 0.152660 5 F pz Vector 11 Occ=1.000000D+00 E=-3.372979D-01 MO Center= 1.0D-01, -4.1D-01, -1.4D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.329683 2 N pz 6 0.300617 2 N py 37 -0.261144 5 F px 39 -0.228145 5 F pz 11 0.218554 2 N pz 10 0.217403 2 N py 38 0.190494 5 F py 41 -0.184033 5 F px 8 -0.180204 2 N s 43 -0.167362 5 F pz Vector 12 Occ=1.000000D+00 E=-3.133718D-01 MO Center= 9.6D-02, -9.4D-01, -7.9D-02, r^2= 1.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.573563 2 N px 9 0.401385 2 N px 6 0.233185 2 N py 10 0.168806 2 N py 38 0.154246 5 F py 34 0.151515 4 H s Vector 13 Occ=1.000000D+00 E=-1.496223D-01 MO Center= -2.3D-01, -1.6D-01, 8.0D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 22 -0.589179 3 C pz 26 -0.466797 3 C pz 39 0.284414 5 F pz 43 0.247614 5 F pz 7 0.231342 2 N pz 8 -0.227230 2 N s 11 0.194540 2 N pz 2 0.192681 1 H s 23 -0.176558 3 C s Vector 14 Occ=0.000000D+00 E= 7.950621D-02 MO Center= 3.2D-02, -1.1D+00, 6.1D-01, r^2= 3.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.393350 1 H s 8 1.277384 2 N s 23 -1.160175 3 C s 34 0.702867 4 H s 11 0.579746 2 N pz 40 0.310830 5 F s 7 0.257632 2 N pz 42 -0.200301 5 F py 4 0.164914 2 N s 38 -0.160833 5 F py Vector 15 Occ=0.000000D+00 E= 1.258169D-01 MO Center= -8.9D-01, -4.6D-01, 1.8D-01, r^2= 3.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.518505 4 H s 23 1.381963 3 C s 2 -0.999656 1 H s 8 0.582177 2 N s 24 -0.540139 3 C px 11 0.427542 2 N pz 40 -0.326979 5 F s 25 0.261887 3 C py 26 -0.247709 3 C pz 19 0.237920 3 C s Vector 16 Occ=0.000000D+00 E= 1.814589D-01 MO Center= -5.3D-01, 1.7D-01, 1.4D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 -1.125105 4 H s 25 -0.970208 3 C py 24 -0.942488 3 C px 40 0.937744 5 F s 8 -0.420229 2 N s 20 -0.419828 3 C px 42 -0.418011 5 F py 9 0.365552 2 N px 21 -0.320513 3 C py 38 -0.247666 5 F py Vector 17 Occ=0.000000D+00 E= 2.738385D-01 MO Center= -3.1D-01, -4.4D-01, 1.9D-02, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.574612 3 C py 8 1.478075 2 N s 23 -1.369474 3 C s 10 1.216758 2 N py 24 -0.990232 3 C px 2 0.656304 1 H s 9 -0.614262 2 N px 34 -0.563666 4 H s 6 0.337431 2 N py 20 -0.320687 3 C px Vector 18 Occ=0.000000D+00 E= 5.202333D-01 MO Center= -4.6D-01, -4.8D-02, -5.1D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 1.210943 3 C pz 22 -0.944701 3 C pz 24 -0.450963 3 C px 23 -0.362455 3 C s 40 0.253037 5 F s 20 0.234023 3 C px 10 0.205461 2 N py 8 0.204077 2 N s Vector 19 Occ=0.000000D+00 E= 5.269552D-01 MO Center= -4.5D-01, 9.3D-02, 6.8D-02, r^2= 1.9D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 -1.360328 3 C py 21 0.938861 3 C py 40 0.674031 5 F s 8 -0.386514 2 N s 23 -0.360815 3 C s 38 0.258348 5 F py 24 -0.215415 3 C px 19 0.208280 3 C s 45 0.170428 5 F dxy 6 0.168230 2 N py Vector 20 Occ=0.000000D+00 E= 5.669959D-01 MO Center= 2.3D-01, -2.1D-01, 2.0D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.390833 3 C px 23 -1.368272 3 C s 19 0.877877 3 C s 20 0.641325 3 C px 25 0.637431 3 C py 8 0.626505 2 N s 34 -0.463308 4 H s 26 -0.301367 3 C pz 21 -0.273391 3 C py 22 0.242277 3 C pz Vector 21 Occ=0.000000D+00 E= 6.357747D-01 MO Center= -3.3D-01, -5.7D-01, -1.2D-01, r^2= 2.4D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 23 0.929099 3 C s 9 -0.709329 2 N px 5 0.662028 2 N px 33 -0.559381 4 H s 19 -0.531892 3 C s 24 -0.453664 3 C px 25 0.386721 3 C py 6 0.248473 2 N py 8 0.224893 2 N s 11 -0.174512 2 N pz Vector 22 Occ=0.000000D+00 E= 6.719241D-01 MO Center= 4.0D-01, -1.6D+00, -2.2D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 -1.171273 2 N py 23 0.726156 3 C s 6 0.599784 2 N py 7 0.562424 2 N pz 9 0.536095 2 N px 11 -0.457699 2 N pz 1 -0.409598 1 H s 25 -0.348014 3 C py 5 -0.255422 2 N px 8 -0.252449 2 N s Vector 23 Occ=0.000000D+00 E= 7.454218D-01 MO Center= -3.1D-02, -9.0D-01, -4.0D-02, r^2= 2.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.641806 3 C px 10 0.851126 2 N py 9 0.816686 2 N px 34 -0.661002 4 H s 11 -0.622056 2 N pz 5 -0.477662 2 N px 23 0.449549 3 C s 33 -0.409610 4 H s 8 0.384050 2 N s 20 0.362462 3 C px DFT Final Beta Molecular Orbital Analysis ----------------------------------------- Vector 1 Occ=1.000000D+00 E=-2.462492D+01 MO Center= 2.2D-01, 1.2D+00, -1.9D-02, r^2= 1.2D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 35 0.993576 5 F s Vector 2 Occ=1.000000D+00 E=-1.429960D+01 MO Center= 2.4D-01, -1.2D+00, -9.8D-02, r^2= 2.0D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 3 0.994072 2 N s Vector 3 Occ=1.000000D+00 E=-1.019822D+01 MO Center= -4.3D-01, -2.1D-02, 3.4D-02, r^2= 2.8D-02 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 18 0.994538 3 C s Vector 4 Occ=1.000000D+00 E=-1.186649D+00 MO Center= 1.4D-01, 9.9D-01, -1.4D-02, r^2= 4.0D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 36 0.503752 5 F s 40 0.445623 5 F s 35 -0.220426 5 F s Vector 5 Occ=1.000000D+00 E=-8.473346D-01 MO Center= 8.9D-02, -9.4D-01, 9.7D-02, r^2= 8.3D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -0.391660 2 N s 4 -0.390021 2 N s 19 -0.188648 3 C s 3 0.184064 2 N s Vector 6 Occ=1.000000D+00 E=-6.003889D-01 MO Center= -1.6D-01, -5.0D-02, 4.8D-02, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 19 0.302798 3 C s 23 0.242151 3 C s 38 -0.237578 5 F py 40 -0.210115 5 F s 37 -0.173579 5 F px 8 -0.168629 2 N s 1 -0.163155 1 H s 6 0.160662 2 N py 33 0.159519 4 H s Vector 7 Occ=1.000000D+00 E=-4.908934D-01 MO Center= 1.1D-01, 9.6D-02, 2.9D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 38 0.351224 5 F py 21 -0.305070 3 C py 37 0.252729 5 F px 6 0.215870 2 N py 42 0.210553 5 F py 40 0.193963 5 F s 7 -0.168176 2 N pz 1 -0.164205 1 H s 5 -0.161058 2 N px 41 0.151644 5 F px Vector 8 Occ=1.000000D+00 E=-4.822589D-01 MO Center= -3.6D-01, 1.7D-01, 3.9D-03, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 20 -0.358704 3 C px 38 0.296106 5 F py 37 -0.207574 5 F px 33 0.207346 4 H s 6 -0.201696 2 N py 42 0.186829 5 F py Vector 9 Occ=1.000000D+00 E=-4.084438D-01 MO Center= 1.3D-01, 8.6D-01, 7.0D-03, r^2= 9.5D-01 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 39 -0.582633 5 F pz 43 -0.400260 5 F pz 22 -0.175828 3 C pz Vector 10 Occ=1.000000D+00 E=-3.596014D-01 MO Center= -4.1D-02, 5.7D-01, -3.3D-02, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 37 -0.503172 5 F px 41 -0.345410 5 F px 8 0.257714 2 N s 38 0.225047 5 F py 34 -0.187475 4 H s 20 0.171468 3 C px 33 -0.169700 4 H s 7 -0.161732 2 N pz 42 0.159027 5 F py Vector 11 Occ=1.000000D+00 E=-2.991508D-01 MO Center= 1.9D-01, -9.1D-01, -2.1D-01, r^2= 1.5D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 7 0.409268 2 N pz 11 0.289446 2 N pz 8 -0.285938 2 N s 6 0.245172 2 N py 39 -0.199672 5 F pz 10 0.196526 2 N py 4 -0.159406 2 N s 43 -0.151808 5 F pz Vector 12 Occ=0.000000D+00 E=-1.437921D-01 MO Center= 1.4D-01, -1.0D+00, -7.7D-02, r^2= 1.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 5 0.499082 2 N px 9 0.434142 2 N px 6 0.246344 2 N py 10 0.240659 2 N py 34 0.184520 4 H s 40 -0.155955 5 F s 38 0.154258 5 F py Vector 13 Occ=0.000000D+00 E=-1.834271D-02 MO Center= -2.8D-01, -1.6D-01, 1.2D-01, r^2= 1.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 26 -0.571014 3 C pz 22 -0.539045 3 C pz 8 -0.284546 2 N s 2 0.283514 1 H s 39 0.250540 5 F pz 43 0.232129 5 F pz 23 -0.189497 3 C s 7 0.171233 2 N pz 11 0.150880 2 N pz Vector 14 Occ=0.000000D+00 E= 1.085096D-01 MO Center= 2.7D-01, -1.4D+00, 8.5D-01, r^2= 2.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 2 -1.645894 1 H s 8 1.341950 2 N s 23 -0.820527 3 C s 11 0.680513 2 N pz 34 0.491010 4 H s 7 0.287547 2 N pz 40 0.185589 5 F s 4 0.152179 2 N s Vector 15 Occ=0.000000D+00 E= 1.497440D-01 MO Center= -1.3D+00, -1.6D-01, -3.1D-02, r^2= 2.7D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 34 1.843730 4 H s 23 -1.584706 3 C s 24 0.717465 3 C px 2 0.636947 1 H s 8 -0.352289 2 N s 11 -0.291024 2 N pz 40 0.277633 5 F s 26 0.251618 3 C pz 20 0.229240 3 C px 25 -0.227403 3 C py Vector 16 Occ=0.000000D+00 E= 2.159672D-01 MO Center= -3.7D-01, 1.6D-01, 5.5D-03, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.078889 3 C py 40 -0.993266 5 F s 34 0.866158 4 H s 24 0.845125 3 C px 8 0.452686 2 N s 9 -0.445560 2 N px 42 0.437724 5 F py 20 0.378687 3 C px 21 0.325178 3 C py 38 0.247279 5 F py Vector 17 Occ=0.000000D+00 E= 3.082923D-01 MO Center= -2.7D-01, -4.0D-01, -4.1D-03, r^2= 2.3D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 8 -1.643601 2 N s 25 -1.632988 3 C py 23 1.618946 3 C s 10 -1.278324 2 N py 24 1.038260 3 C px 9 0.651999 2 N px 2 -0.608681 1 H s 34 0.459329 4 H s 6 -0.326847 2 N py 20 0.303602 3 C px Vector 18 Occ=0.000000D+00 E= 5.493910D-01 MO Center= -3.8D-01, 1.4D-01, -2.0D-02, r^2= 2.0D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 25 1.255064 3 C py 21 -0.918355 3 C py 40 -0.699956 5 F s 23 0.591395 3 C s 24 0.448208 3 C px 19 -0.284278 3 C s 38 -0.276789 5 F py 10 -0.273584 2 N py 8 0.219456 2 N s 20 -0.195828 3 C px Vector 19 Occ=0.000000D+00 E= 5.799398D-01 MO Center= -2.1D-01, -1.5D-01, -3.1D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.039060 3 C px 23 0.883265 3 C s 26 -0.806538 3 C pz 22 0.701147 3 C pz 25 -0.559642 3 C py 19 -0.526479 3 C s 8 -0.524389 2 N s 20 -0.510453 3 C px 21 0.342541 3 C py 34 0.275634 4 H s Vector 20 Occ=0.000000D+00 E= 6.026039D-01 MO Center= -4.3D-02, -1.7D-01, 5.0D-01, r^2= 1.8D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 0.968530 3 C px 23 0.868777 3 C s 26 0.865869 3 C pz 22 -0.726670 3 C pz 19 -0.688137 3 C s 20 -0.446204 3 C px 34 0.406376 4 H s 25 -0.344280 3 C py 8 -0.320696 2 N s 2 -0.255115 1 H s Vector 21 Occ=0.000000D+00 E= 6.923483D-01 MO Center= -5.1D-01, -3.8D-01, -8.2D-02, r^2= 2.2D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 1.086474 3 C px 23 -0.933194 3 C s 33 0.643987 4 H s 5 -0.579761 2 N px 19 0.541146 3 C s 9 0.455853 2 N px 34 0.453732 4 H s 8 -0.323424 2 N s 10 -0.262789 2 N py 25 -0.247763 3 C py Vector 22 Occ=0.000000D+00 E= 7.032759D-01 MO Center= 3.3D-01, -1.5D+00, -2.0D-01, r^2= 1.6D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 10 1.137069 2 N py 23 -0.889574 3 C s 6 -0.620465 2 N py 7 -0.595352 2 N pz 11 0.494775 2 N pz 9 -0.471463 2 N px 25 0.372025 3 C py 1 0.365178 1 H s 26 -0.288858 3 C pz 22 0.245059 3 C pz Vector 23 Occ=0.000000D+00 E= 8.023874D-01 MO Center= 1.7D-01, -1.1D+00, -1.0D-01, r^2= 2.1D+00 Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function ----- ------------ --------------- ----- ------------ --------------- 24 -1.359497 3 C px 10 0.912774 2 N py 9 0.834291 2 N px 11 -0.704120 2 N pz 5 -0.640331 2 N px 34 -0.614369 4 H s 6 -0.403051 2 N py 8 0.358382 2 N s 1 0.356423 1 H s 7 0.334647 2 N pz alpha - beta orbital overlaps ----------------------------- alpha 1 2 3 4 5 6 7 8 9 10 beta 1 2 3 4 5 6 7 8 9 10 overlap 1.000 1.000 1.000 1.000 0.999 0.997 0.991 0.987 0.981 0.949 alpha 11 12 13 14 15 16 17 18 19 20 beta 11 12 13 14 15 16 17 19 18 20 overlap 0.939 0.973 0.990 0.972 0.969 0.984 0.993 0.802 0.956 0.838 alpha 21 22 23 24 25 26 27 28 29 30 beta 21 22 23 24 25 26 27 28 29 30 overlap 0.944 0.983 0.952 0.983 0.991 0.993 0.879 0.879 0.997 0.973 alpha 31 32 33 34 35 36 37 38 39 40 beta 31 32 33 34 35 36 37 38 39 40 overlap 0.969 0.983 0.768 0.737 0.959 0.987 0.986 0.985 0.992 0.993 alpha 41 42 43 44 45 46 47 48 49 beta 41 42 43 44 45 46 47 48 49 overlap 0.998 0.996 0.998 0.999 0.999 0.999 1.000 0.991 0.991 -------------------------- Expectation value of S2: -------------------------- = 2.0056 (Exact = 2.0000) center of mass -------------- x = 0.05108870 y = 0.11090912 z = -0.02706111 moments of inertia (a.u.) ------------------ 177.277805604554 0.000000000000 0.000000000000 0.000000000000 25.609104683858 0.000000000000 0.000000000000 0.000000000000 197.243046469324 Multipole analysis of the density --------------------------------- L x y z total alpha beta nuclear - - - - ----- ----- ---- ------- 0 0 0 0 0.000000 -13.000000 -11.000000 24.000000 1 1 0 0 -0.290159 -0.036980 -0.253178 0.000000 1 0 1 0 -0.303146 0.989706 -1.292852 0.000000 1 0 0 1 0.505324 0.208815 0.296509 0.000000 2 2 0 0 -11.284717 -14.995031 -12.105508 15.815822 2 1 1 0 -0.174255 1.139916 0.334768 -1.648939 2 1 0 1 0.778870 0.066227 -0.249905 0.962548 2 0 2 0 -12.941160 -55.379556 -47.425988 89.864384 2 0 1 1 -2.006481 0.000859 0.304733 -2.312073 2 0 0 2 -12.513300 -8.676913 -6.395350 2.558963 Parallel integral file used 22 records with 0 large values Task times cpu: 24.9s wall: 25.5s NWChem Input Module ------------------- Summary of allocated global arrays ----------------------------------- No active global arrays GA Statistics for process 0 ------------------------------ create destroy get put acc scatter gather read&inc calls: 702 702 1.95e+04 1548 1.08e+04 0 0 0 number of processes/call 1.74e+00 1.81e+00 1.64e+00 0.00e+00 0.00e+00 bytes total: 3.59e+07 7.09e+06 1.78e+07 0.00e+00 0.00e+00 0.00e+00 bytes remote: 2.07e+07 2.21e+06 1.18e+07 0.00e+00 0.00e+00 0.00e+00 Max memory consumed for GA by this process: 519712 bytes MA_summarize_allocated_blocks: starting scan ... MA_summarize_allocated_blocks: scan completed: 0 heap blocks, 0 stack blocks MA usage statistics: allocation statistics: heap stack ---- ----- current number of blocks 0 0 maximum number of blocks 23 48 current total bytes 0 0 maximum total bytes 5458928 22513144 maximum total K-bytes 5459 22514 maximum total M-bytes 6 23 CITATION -------- Please cite the following reference when publishing results obtained with NWChem: M. Valiev, E.J. Bylaska, N. Govind, K. Kowalski, T.P. Straatsma, H.J.J. van Dam, D. Wang, J. Nieplocha, E. Apra, T.L. Windus, W.A. de Jong "NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations" Comput. Phys. Commun. 181, 1477 (2010) doi:10.1016/j.cpc.2010.04.018 AUTHORS & CONTRIBUTORS ---------------------- E. J. Bylaska, W. A. de Jong, N. Govind, K. Kowalski, T. P. Straatsma, M. Valiev, H. J. J. van Dam, D. Wang, E. Apra, T. L. Windus, J. Hammond, J. Autschbach, P. Nichols, S. Hirata, M. T. Hackler, Y. Zhao, P.-D. Fan, R. J. Harrison, M. Dupuis, D. M. A. Smith, K. Glaesemann, J. Nieplocha, V. Tipparaju, M. Krishnan, A. Vazquez-Mayagoitia, L. Jensen, M. Swart, Q. Wu, T. Van Voorhis, A. A. Auer, M. Nooijen, L. D. Crosby, E. Brown, G. Cisneros, G. I. Fann, H. Fruchtl, J. Garza, K. Hirao, R. Kendall, J. A. Nichols, K. Tsemekhman, K. Wolinski, J. Anchell, D. Bernholdt, P. Borowski, T. Clark, D. Clerc, H. Dachsel, M. Deegan, K. Dyall, D. Elwood, E. Glendening, M. Gutowski, A. Hess, J. Jaffe, B. Johnson, J. Ju, R. Kobayashi, R. Kutteh, Z. Lin, R. Littlefield, X. Long, B. Meng, T. Nakajima, S. Niu, L. Pollack, M. Rosing, G. Sandrone, M. Stave, H. Taylor, G. Thomas, J. H. van Lenthe, A. Wong, Z. Zhang. Total times cpu: 52.1s wall: 55.9s