diff --git a/QA/batch.check b/QA/batch.check new file mode 100755 index 0000000000..0765f652bc --- /dev/null +++ b/QA/batch.check @@ -0,0 +1,25 @@ +#!/bin/csh +if (-e BATCH_JOBS) then + @ jobs_total = `cat BATCH_JOBS` +else + echo "file BATCH_JOBS does not exist" + exit 1 +endif +echo " " +echo " A total of $jobs_total jobs were submitted to the system" +echo " " +@ jobs_ok = 0 +@ jobs_failed = 0 +if (-e BATCH_OK) then + @ jobs_ok = `cat BATCH_OK` +endif +if (-e BATCH_FAILED) then + @ jobs_failed = `cat BATCH_FAILED` +endif +@ jobs_done = $jobs_ok + $jobs_failed +echo "jobs done $jobs_done of $jobs_total, OK $jobs_ok, FAILED $jobs_failed `date`" +if ($jobs_failed == 0) then + exit 0 +else + exit 911 +endif diff --git a/QA/runtest.batch b/QA/runtest.batch index f53dbf4d11..1e630e528e 100755 --- a/QA/runtest.batch +++ b/QA/runtest.batch @@ -1,11 +1,11 @@ #!/bin/csh # -# $Id: runtest.batch,v 1.3 1997-07-01 18:53:15 d3e129 Exp $ +# $Id: runtest.batch,v 1.4 1997-07-02 18:51:14 d3e129 Exp $ # # Batch system based parallel and sequential execution of test jobs # # Usage: -# runtest.batch [-procs nproc] [-nowait] testdir1 [testdir2 ...] +# runtest.batch [-procs nproc] [-nowait|wait] testdir1 [testdir2 ...] # # # Gets executable from environment variable NWCHEM_EXECUTABLE or @@ -44,8 +44,30 @@ if ($#argv == 0) then goto USAGE endif -# get batch system information information @ argv_set_nproc = 0 +@ check_interactive = 1 +@ get_nproc = 0 +set args_2_use = removeme +foreach argument ($argv) + if ($get_nproc) then + @ NPROC = $argument + @ argv_set_nproc++ + @ get_nproc = 0 + else if ($argument == "-procs") then + @ get_nproc = 1 + else if ($argument == "-wait") then + @ check_interactive = 1 + else if ($argument == "-nowait") then + @ check_interactive = 0 + else + set args_2_use = ($args_2_use $argument) + endif +end +# +# now remove first dummy argument from args_2_use +set args_2_use = ($args_2_use[2-]) + +# get batch system information information if ($?BATCH_SYSTEM) then set BATCH = $BATCH_SYSTEM @@ -132,9 +154,10 @@ set overall_status = 0 rm -f $CURDIR/BATCH_OKAY rm -f $CURDIR/BATCH_FAILED rm -f $CURDIR/BATCH_OVERALL +rm -f $CURDIR/BATCH_JOBS @ run_count = 0 -foreach TEST ($argv[*]) +foreach TEST ($args_2_use) \cd $CURDIR @@ -463,7 +486,14 @@ foreach TEST ($argv[*]) exit 911 endif end -@ jobs_total = $run_count +touch $CURDIR/BATCH_JOBS +echo $run_count > $CURDIR/BATCH_JOBS +if (!($check_interactive)) then + echo " not doing inteactive check of jobs " + echo " run batch.check to see current status" + exit 0 +endif +@ jobs_total = `cat $CURDIR/BATCH_JOBS` echo " " echo " A total of $jobs_total jobs were submitted to $BATCH" echo " " @@ -493,13 +523,16 @@ while (!($all_jobs_done)) if (!($all_jobs_done)) sleep $sleep_time end if ($jobs_failed == 0) then - exit 911 -else exit 0 +else + exit 911 endif USAGE: echo "runtest.batch [-procs nproc] [-wait|-nowait] testdir1 [testdir2 ...]" + echo " -procs nproc sets the number of processors to use" + echo " -wait tries to interactively check the jobs as they are processed" + echo " -nowait turns off the interactive check and conformation must be done by hand" exit 0 diff --git a/QA/tests/dft_feco5/MPP b/QA/tests/dft_feco5/MPP new file mode 100644 index 0000000000..7140ba376a --- /dev/null +++ b/QA/tests/dft_feco5/MPP @@ -0,0 +1 @@ +NPROC 8 diff --git a/QA/tests/dft_feco5/dft_feco5.nw b/QA/tests/dft_feco5/dft_feco5.nw new file mode 100644 index 0000000000..77f8bd94d6 --- /dev/null +++ b/QA/tests/dft_feco5/dft_feco5.nw @@ -0,0 +1,68 @@ +echo + +start dft_feco5 + +# test of DFT with Fe(CO)5 using cd basis and xc basis + +# There are 2 million integrals + +geometry print units au + symmetry group d3h + + fe 0.0 0.0 0.0 + + c 0.0 0.0 3.414358 + o 0.0 0.0 5.591323 + + c 2.4417087 2.4417087 0.0 + o 3.9810552 3.9810552 0.0 +end + +basis "ao basis" segment print + o library "DZVP (DFT Orbital)" + c library "DZVP (DFT Orbital)" + fe library "DZVP (DFT Orbital)" +end +basis "cd basis" segment print + o library "DGauss A1 DFT Coulomb Fitting" + c library "DGauss A1 DFT Coulomb Fitting" + fe library "DGauss A1 DFT Coulomb Fitting" +end + +dft +end +title ; case t19 --- Default DFT (energy) +task dft energy + +dft + xc becke88 perdew86 +end +title ; case t20 --- DFT (energy) with Becke '88 and Perdew '86 +task dft energy + +dft + xc becke88 perdew91 +end +title ; case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 +task dft energy + +basis "xc basis" segment print + o library "DGauss A1 DFT Exchange Fitting" + c library "DGauss A1 DFT Exchange Fitting" + fe library "DGauss A1 DFT Exchange Fitting" +end + +dft + xc acm +end +title ; case t22 --- (acm) DFT (energy) +task dft energy + +dft + xc b3lyp +end +title ; case t23 --- (b3lyp) DFT (energy) +task dft energy + + + diff --git a/QA/tests/dft_feco5/dft_feco5.out b/QA/tests/dft_feco5/dft_feco5.out new file mode 100644 index 0000000000..ea2b234ca0 --- /dev/null +++ b/QA/tests/dft_feco5/dft_feco5.out @@ -0,0 +1,1987 @@ + argument 1 = dft_feco5.nw + + + +============================== echo of input deck ============================== +echo + +start dft_feco5 + +# test of DFT with Fe(CO)5 using cd basis and xc basis + +# There are 2 million integrals + +geometry print units au + symmetry group d3h + + fe 0.0 0.0 0.0 + + c 0.0 0.0 3.414358 + o 0.0 0.0 5.591323 + + c 2.4417087 2.4417087 0.0 + o 3.9810552 3.9810552 0.0 +end + +basis "ao basis" segment print + o library "DZVP (DFT Orbital)" + c library "DZVP (DFT Orbital)" + fe library "DZVP (DFT Orbital)" +end +basis "cd basis" segment print + o library "DGauss A1 DFT Coulomb Fitting" + c library "DGauss A1 DFT Coulomb Fitting" + fe library "DGauss A1 DFT Coulomb Fitting" +end + +dft +end +title ; case t19 --- Default DFT (energy) +task dft energy + +dft + xc becke88 perdew86 +end +title ; case t20 --- DFT (energy) with Becke '88 and Perdew '86 +task dft energy + +dft + xc becke88 perdew91 +end +title ; case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 +task dft energy + +basis "xc basis" segment print + o library "DGauss A1 DFT Exchange Fitting" + c library "DGauss A1 DFT Exchange Fitting" + fe library "DGauss A1 DFT Exchange Fitting" +end + +dft + xc acm +end +title ; case t22 --- (acm) DFT (energy) +task dft energy + +dft + xc b3lyp +end +title ; case t23 --- (b3lyp) DFT (energy) +task dft energy + + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 2.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = n09.nwtest.emsl.pnl.gov + program = /u/d3g681/nwchem/bin/SP1/nwchem + date = Thu May 29 07:25:17 1997 + + compiled = Wed May 28 17:05:31 PDT 1997 + source = /u/d3g681/nwchem + input = dft_feco5.nw + prefix = dft_feco5. + data base = ./dft_feco5.db + status = startup + nproc = 4 + + + Memory information + ------------------ + + heap = 8847361 doubles + stack = 2949121 doubles + global = 11796491 doubles (allocated from within heap+stack) + total = 11796482 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /scratch + + + + NWCHEM Input Module + ------------------- + + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 fe 26.0000 .00000000 .00000000 .00000000 + 2 c 6.0000 .00000000 .00000000 3.41435800 + 3 c 6.0000 .00000000 .00000000 -3.41435800 + 4 o 8.0000 .00000000 .00000000 5.59132300 + 5 o 8.0000 .00000000 .00000000 -5.59132300 + 6 c 6.0000 2.44170870 2.44170870 .00000000 + 7 c 6.0000 -3.33543611 .89372741 .00000000 + 8 c 6.0000 .89372741 -3.33543611 .00000000 + 9 o 8.0000 3.98105520 3.98105520 .00000000 + 10 o 8.0000 -5.43822254 1.45716734 .00000000 + 11 o 8.0000 1.45716734 -5.43822254 .00000000 + + Atomic Mass + ----------- + + fe 55.934900 + c 12.000000 + o 15.994910 + + + Effective nuclear repulsion energy (a.u.) 798.4956180942 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + .0000000000 .0000000000 .0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 6 9 + + Basis "ao basis" -> "" (cartesian) + ----- + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5222.902200 -.001936 + 1 S 782.539940 -.014851 + 1 S 177.267430 -.073319 + 1 S 49.516688 -.245116 + 1 S 15.666440 -.480285 + 1 S 5.179360 -.335943 + + 2 S 10.601441 .078806 + 2 S .942317 -.567695 + + 3 S .277475 1.000000 + + 4 P 33.424126 .017560 + 4 P 7.622171 .107630 + 4 P 2.238209 .323526 + 4 P .686730 .483223 + + 5 P .193813 1.000000 + + 6 D .800000 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2808.064500 .002018 + 1 S 421.138280 .015433 + 1 S 95.586616 .075581 + 1 S 26.739004 .247828 + 1 S 8.432827 .479373 + 1 S 2.760582 .333834 + + 2 S 5.447005 -.077841 + 2 S .479242 .568956 + + 3 S .146156 1.000000 + + 4 P 18.130852 .015855 + 4 P 4.099883 .095683 + 4 P 1.185837 .304912 + 4 P .368597 .493502 + + 5 P .109720 1.000000 + + 6 D .600000 1.000000 + + fe (Iron) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 61430.227000 .001756 + 1 S 9222.176000 .013417 + 1 S 2097.596900 .066695 + 1 S 591.490400 .228205 + 1 S 191.860620 .469450 + 1 S 65.826328 .363557 + + 2 S 128.740740 -.104917 + 2 S 14.718133 .617962 + 2 S 5.950754 .456009 + + 3 S 10.859879 .218492 + 3 S 1.719447 -.711331 + 3 S .666453 -.418695 + + 4 S .975476 -.144105 + 4 S .123114 .595813 + + 5 S .044880 1.000000 + + 6 P 780.620300 -.009122 + 6 P 184.006220 -.068004 + 6 P 58.084467 -.259768 + 6 P 20.759795 -.506014 + 6 P 7.593452 -.341908 + + 7 P 4.027917 -.327296 + 7 P 1.526470 -.548150 + 7 P .557370 -.250663 + + 8 P .121000 1.000000 + + 9 D 23.929316 -.063492 + 9 D 6.399901 -.278391 + 9 D 1.931742 -.493820 + 9 D .511528 -.486269 + + 10 D .090000 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o DZVP (DFT Orbital) 6 15 3s2p1d + c DZVP (DFT Orbital) 6 15 3s2p1d + fe DZVP (DFT Orbital) 10 26 5s3p2d + + + Basis "cd basis" -> "" (cartesian) + ----- + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2000.000000 1.000000 + + 2 S 400.000000 1.000000 + + 3 S 100.000000 1.000000 + + 4 S 25.000000 1.000000 + + 5 S 7.800000 1.000000 + + 6 P 7.800000 1.000000 + + 7 S 1.560000 1.000000 + + 8 P 1.560000 1.000000 + + 9 S .390000 1.000000 + + 10 P .390000 1.000000 + + 11 D 7.800000 1.000000 + + 12 D 1.560000 1.000000 + + 13 D .390000 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 1114.000000 1.000000 + + 2 S 223.000000 1.000000 + + 3 S 55.720000 1.000000 + + 4 S 13.900000 1.000000 + + 5 S 4.400000 1.000000 + + 6 P 4.400000 1.000000 + + 7 S .870000 1.000000 + + 8 P .870000 1.000000 + + 9 S .220000 1.000000 + + 10 P .220000 1.000000 + + 11 D 4.400000 1.000000 + + 12 D .870000 1.000000 + + 13 D .220000 1.000000 + + fe (Iron) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 44000.000000 1.000000 + + 2 S 8800.000000 1.000000 + + 3 S 2200.000000 1.000000 + + 4 S 550.000000 1.000000 + + 5 S 137.000000 1.000000 + + 6 S 43.200000 1.000000 + + 7 P 43.200000 1.000000 + + 8 S 8.600000 1.000000 + + 9 P 8.600000 1.000000 + + 10 S 2.200000 1.000000 + + 11 P 2.200000 1.000000 + + 12 S .540000 1.000000 + + 13 P .540000 1.000000 + + 14 S .135000 1.000000 + + 15 P .135000 1.000000 + + 16 D 43.200000 1.000000 + + 17 D 8.600000 1.000000 + + 18 D 2.200000 1.000000 + + 19 D .540000 1.000000 + + 20 D .135000 1.000000 + + + + Summary of "cd basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o DGauss A1 DFT Coulomb Fitting 13 34 7s3p3d + c DGauss A1 DFT Coulomb Fitting 13 34 7s3p3d + fe DGauss A1 DFT Coulomb Fitting 20 55 10s5p5d + + + case t19 --- Default DFT (energy) + --------------------------------- + + NWCHEM DFT Module + ----------------- + + + case t19 --- Default DFT (energy) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 11 + No. of electrons : 96 + Alpha electrons : 48 + Beta electrons : 48 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 176 + number of shells: 70 + A Charge density fitting basis will be used. + CD basis - number of functions: 395 + number of shells: 150 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 471 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5966475. + Incore requires a per proc buffer size of: 1606403. + The minimum integral buffer size is: 113760. + Minimum dble words available (all nodes) is: 11754406 + This is reduced (for later use) to: 10395419 + Suggested buffer size is: 1606403 + + 1.606 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + movecs_read_header: failed to open ./dft_feco5.movecs + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1824.13130503 + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8654277 + Stack Space remaining (MW): 1.34 1341415 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -1825.5088777618 -2.62D+03 3.65D-02 1.51D+02 26.1 + d=70,ls= .0,diis 2 -1824.9479990753 5.61D-01 5.04D-02 7.31D+01 35.5 + d= 0,ls= .5,diis 3 -1823.4217440763 1.53D+00 2.95D-02 4.09D+01 45.2 + d= 0,ls= .5,diis 4 -1816.4592391057 6.96D+00 1.19D-02 5.45D+01 55.0 + d= 0,ls= .5,diis 5 -1819.8207674996 -3.36D+00 5.52D-03 4.06D+01 64.8 + d= 0,ls= .0,diis 6 -1820.9230173074 -1.10D+00 1.88D-02 3.23D+01 74.4 + d= 0,ls= .0,diis 7 -1823.3285956327 -2.41D+00 9.19D-03 4.52D+00 83.9 + d= 0,ls= .0,diis 8 -1823.6732719034 -3.45D-01 2.01D-03 5.43D-02 93.5 + d= 0,ls= .0,diis 9 -1823.6722408631 1.03D-03 1.23D-03 8.26D-02 103.0 + d= 0,ls= .0,diis 10 -1823.6787533489 -6.51D-03 3.78D-04 1.08D-02 112.7 + d= 0,ls= .0,diis 11 -1823.6790580971 -3.05D-04 4.89D-04 9.68D-03 122.2 + d= 0,ls= .0,diis 12 -1823.6797428851 -6.85D-04 9.37D-05 6.60D-04 131.8 + d= 0,ls= .0,diis 13 -1823.6797901515 -4.73D-05 3.30D-05 3.93D-05 141.4 + d= 0,ls= .0,diis 14 -1823.6797970742 -6.92D-06 4.76D-06 7.28D-07 151.5 + d= 0,ls= .0,diis 15 -1823.6797978169 -7.43D-07 6.34D-07 2.29D-08 161.7 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -1823.679796668840 + One electron energy = -4105.875527637318 + Coulomb energy = 1601.845560757587 + Exchange-Corr. energy = -118.145447883300 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 161.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 e' 34 e' 35 a2" + 36 e' 37 e' 38 a2' 39 a1' 40 e" + 41 e" 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 e' 52 e' 53 a1' 54 a2" 55 a2' + 56 e' 57 e' 58 e" 59 e" 60 a1' + 61 a2" 62 e' 63 e' 64 a1' 65 e' + 66 e' 67 a1' 68 e" 69 e" 70 a1' + 71 e" 72 e" 73 a2" 74 e' 75 e' + 76 a1' 77 a2' 78 e' 79 e' 80 a2" + 81 e' 82 e' 83 e" 84 e" 85 a1' + 86 e' 87 e' 88 a2" 89 a1' 90 a2" + 91 a1' 92 e' 93 e' 94 a1' 95 e' + 96 e' 97 e" 98 e" 99 a2' 100 a2" + 101 e' 102 e' 103 e" 104 e" 105 a1' + 106 e' 107 e' 108 a2" 109 a1' 110 a1" + 111 e" 112 e" 113 e" 114 e" 115 e' + 116 e' 117 a2' 118 e' 119 e' 120 e" + 121 e" 122 a1' 123 e' 124 e' 125 e" + 126 e" 127 e' 128 e' 129 a2" 130 a2" + 131 e' 132 e' 133 a1' 134 a1' 135 a1' + 136 a1" 137 e' 138 e' 139 e" 140 e" + 141 e" 142 e" 143 e' 144 e' 145 a1' + 146 e' 147 e' 148 a2" 149 a1' 150 e" + 151 e" 152 a2' 153 e' 154 e' 155 a2" + 156 e" 157 e" 158 e' 159 e' 160 a1' + 161 e' 162 e' 163 a1' 164 a2" 165 a1' + 166 e' 167 e' 168 a2" 169 a1' 170 a1' + 171 e' 172 e' 173 a2" 174 a1' 175 a1' + 176 a1' + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -48.000000 -48.000000 96.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 .000000 + + 2 2 0 0 -53.003893 -270.345025 -270.345025 487.686157 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -53.003893 -270.345025 -270.345025 487.686157 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -51.973288 -346.036831 -346.036831 640.100373 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -254.1970 + 2 -29.5525 + 3 -25.5616 + 4 -25.5476 + 5 -25.5476 + 6 -18.7243 + 7 -18.7243 + 8 -18.7144 + 9 -18.7144 + 10 -18.7144 + 11 -9.9502 + 12 -9.9502 + 13 -9.9386 + 14 -9.9386 + 15 -9.9386 + 16 -3.3121 + 17 -2.1613 + 18 -2.1327 + 19 -2.1327 + 20 -1.0702 + 21 -1.0700 + 22 -1.0596 + 23 -1.0595 + 24 -1.0595 + 25 -.5740 + 26 -.5308 + 27 -.5221 + 28 -.5221 + 29 -.5184 + 30 -.4713 + 31 -.4581 + 32 -.4581 + 33 -.4496 + 34 -.4496 + 35 -.4488 + 36 -.4347 + 37 -.4347 + 38 -.4279 + 39 -.4271 + 40 -.4271 + 41 -.4271 + 42 -.4087 + 43 -.4087 + 44 -.3937 + 45 -.2904 + 46 -.2904 + 47 -.2367 + 48 -.2367 + 49 -.0980 + 50 -.0980 + 51 -.0880 + 52 -.0880 + 53 -.0864 + 54 -.0835 + 55 -.0779 + 56 -.0675 + 57 -.0675 + 58 -.0440 + + + NWCHEM Input Module + ------------------- + + + perdew86 is a nonlocal functional; adding perdew81 local functional. + case t20 --- DFT (energy) with Becke '88 and Perdew '86 + ------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + case t20 --- DFT (energy) with Becke '88 and Perdew '86 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 11 + No. of electrons : 96 + Alpha electrons : 48 + Beta electrons : 48 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 176 + number of shells: 70 + A Charge density fitting basis will be used. + CD basis - number of functions: 395 + number of shells: 150 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 471 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5966475. + Incore requires a per proc buffer size of: 1606403. + The minimum integral buffer size is: 113760. + Minimum dble words available (all nodes) is: 11754406 + This is reduced (for later use) to: 10395419 + Suggested buffer size is: 1606403 + + 1.606 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + + Read molecular orbitals from ./dft_feco5.movecs + + movecs set: 1 orthogonalized. + movecs file used as starting guess. + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8654277 + Stack Space remaining (MW): 1.34 1341415 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -1830.6082510761 -2.63D+03 3.11D-03 5.33D-01 204.4 + d=70,ls= .0,diis 2 -1830.6109650411 -2.71D-03 4.94D-03 2.49D-01 216.2 + d= 0,ls= .0,diis 3 -1830.6027641605 8.20D-03 2.79D-03 2.28D-01 228.1 + d= 0,ls= .0,diis 4 -1830.6078548296 -5.09D-03 1.54D-03 1.17D-01 240.1 + d= 0,ls= .0,diis 5 -1830.6170709150 -9.22D-03 1.30D-04 8.76D-04 252.2 + d= 0,ls= .0,diis 6 -1830.6171861552 -1.15D-04 3.13D-05 1.00D-05 264.2 + d= 0,ls= .0,diis 7 -1830.6171860309 1.24D-07 1.51D-05 1.11D-05 276.3 + d= 0,ls= .0,diis 8 -1830.6171776212 8.41D-06 4.35D-06 5.68D-07 289.3 + d= 0,ls= .0,diis 9 -1830.6171776565 -3.53D-08 1.61D-06 6.78D-08 302.3 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -1830.617177573557 + One electron energy = -4106.478155075001 + Coulomb energy = 1602.617596435478 + Exchange-Corr. energy = -125.252237028224 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 132.1s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 e' 34 e' 35 a2" + 36 e' 37 e' 38 a1' 39 a2' 40 e" + 41 e" 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 e' 52 e' 53 a1' 54 a2" 55 a2' + 56 e' 57 e' 58 e" 59 e" 60 a1' + 61 a2" 62 e' 63 e' 64 a1' 65 e' + 66 e' 67 a1' 68 e" 69 e" 70 a1' + 71 e" 72 e" 73 a2" 74 e' 75 e' + 76 a1' 77 a2' 78 e' 79 e' 80 a2" + 81 e' 82 e' 83 e" 84 e" 85 a1' + 86 e' 87 e' 88 a2" 89 a1' 90 a2" + 91 a1' 92 e' 93 e' 94 a1' 95 e' + 96 e' 97 e" 98 e" 99 a2' 100 a2" + 101 e' 102 e' 103 e" 104 e" 105 a1' + 106 e' 107 e' 108 a2" 109 a1' 110 a1" + 111 e" 112 e" 113 e" 114 e" 115 e' + 116 e' 117 a2' 118 e' 119 e' 120 e" + 121 e" 122 a1' 123 e' 124 e' 125 e" + 126 e" 127 e' 128 e' 129 a2" 130 a2" + 131 e' 132 e' 133 a1' 134 a1' 135 a1' + 136 a1" 137 e' 138 e' 139 e" 140 e" + 141 e" 142 e" 143 e' 144 e' 145 a1' + 146 e' 147 e' 148 a2" 149 a1' 150 e" + 151 e" 152 a2' 153 e' 154 e' 155 a2" + 156 e" 157 e" 158 e' 159 e' 160 a1' + 161 a1' 162 e' 163 e' 164 a2" 165 a1' + 166 e' 167 e' 168 a2" 169 a1' 170 a1' + 171 e' 172 e' 173 a2" 174 a1' 175 a1' + 176 a1' + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -48.000000 -48.000000 96.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 .000000 + + 2 2 0 0 -53.006732 -270.346445 -270.346445 487.686157 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -53.006732 -270.346445 -270.346445 487.686157 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -51.896023 -345.998198 -345.998198 640.100373 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -254.8935 + 2 -29.6365 + 3 -25.5991 + 4 -25.5848 + 5 -25.5848 + 6 -18.8899 + 7 -18.8899 + 8 -18.8792 + 9 -18.8792 + 10 -18.8792 + 11 -10.0653 + 12 -10.0652 + 13 -10.0535 + 14 -10.0534 + 15 -10.0534 + 16 -3.3325 + 17 -2.1674 + 18 -2.1393 + 19 -2.1393 + 20 -1.0752 + 21 -1.0750 + 22 -1.0639 + 23 -1.0638 + 24 -1.0638 + 25 -.5752 + 26 -.5333 + 27 -.5240 + 28 -.5240 + 29 -.5202 + 30 -.4679 + 31 -.4515 + 32 -.4515 + 33 -.4439 + 34 -.4439 + 35 -.4429 + 36 -.4283 + 37 -.4283 + 38 -.4217 + 39 -.4214 + 40 -.4208 + 41 -.4208 + 42 -.4045 + 43 -.4045 + 44 -.3902 + 45 -.2853 + 46 -.2853 + 47 -.2300 + 48 -.2300 + 49 -.0910 + 50 -.0910 + 51 -.0811 + 52 -.0811 + 53 -.0799 + 54 -.0758 + 55 -.0704 + 56 -.0604 + 57 -.0604 + 58 -.0355 + + + NWCHEM Input Module + ------------------- + + + perdew91 is a nonlocal functional; adding pw91lda local functional. + case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 + --------------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + case t21 --- Default DFT (energy) with Becke '88 and Perdew '91 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 11 + No. of electrons : 96 + Alpha electrons : 48 + Beta electrons : 48 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 176 + number of shells: 70 + A Charge density fitting basis will be used. + CD basis - number of functions: 395 + number of shells: 150 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 471 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5966475. + Incore requires a per proc buffer size of: 1606403. + The minimum integral buffer size is: 113760. + Minimum dble words available (all nodes) is: 11754406 + This is reduced (for later use) to: 10395419 + Suggested buffer size is: 1606403 + + 1.606 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + + Read molecular orbitals from ./dft_feco5.movecs + + movecs set: 1 orthogonalized. + movecs file used as starting guess. + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8654277 + Stack Space remaining (MW): 1.34 1341415 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -1830.5013382578 -2.63D+03 6.41D-04 2.12D-03 350.7 + d=70,ls= .0,diis 2 -1830.5014366158 -9.84D-05 6.40D-04 8.80D-04 362.7 + d= 0,ls= .0,diis 3 -1830.5013941628 4.25D-05 4.31D-04 1.23D-03 375.6 + d= 0,ls= .0,diis 4 -1830.5012414273 1.53D-04 2.96D-04 4.51D-03 388.4 + d= 0,ls= .0,diis 5 -1830.5015598590 -3.18D-04 6.23D-05 3.44D-04 401.4 + d= 0,ls= .0,diis 6 -1830.5015933439 -3.35D-05 4.25D-06 4.06D-07 414.2 + d= 0,ls= .0,diis 7 -1830.5015934450 -1.01D-07 2.38D-06 4.76D-07 427.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -1830.501593398775 + One electron energy = -4106.827449172303 + Coulomb energy = 1602.995056461114 + Exchange-Corr. energy = -125.164818781776 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 110.6s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 e' 34 e' 35 a2" + 36 e' 37 e' 38 a2' 39 a1' 40 e" + 41 e" 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 e' 52 e' 53 a1' 54 a2" 55 a2' + 56 e' 57 e' 58 e" 59 e" 60 a1' + 61 a2" 62 e' 63 e' 64 a1' 65 e' + 66 e' 67 a1' 68 e" 69 e" 70 a1' + 71 e" 72 e" 73 a2" 74 e' 75 e' + 76 a1' 77 a2' 78 e' 79 e' 80 a2" + 81 e' 82 e' 83 e" 84 e" 85 a1' + 86 e' 87 e' 88 a2" 89 a1' 90 a2" + 91 a1' 92 e' 93 e' 94 a1' 95 e' + 96 e' 97 e" 98 e" 99 a2' 100 a2" + 101 e' 102 e' 103 e" 104 e" 105 a1' + 106 e' 107 e' 108 a2" 109 a1' 110 a1" + 111 e" 112 e" 113 e" 114 e" 115 e' + 116 e' 117 a2' 118 e' 119 e' 120 e" + 121 e" 122 a1' 123 e' 124 e' 125 e" + 126 e" 127 e' 128 e' 129 a2" 130 a2" + 131 e' 132 e' 133 a1' 134 a1' 135 a1' + 136 a1" 137 e' 138 e' 139 e" 140 e" + 141 e" 142 e" 143 e' 144 e' 145 a1' + 146 e' 147 e' 148 a2" 149 a1' 150 e" + 151 e" 152 a2' 153 e' 154 e' 155 a2" + 156 e" 157 e" 158 e' 159 e' 160 a1' + 161 e' 162 e' 163 a1' 164 a2" 165 a1' + 166 e' 167 e' 168 a2" 169 a1' 170 a1' + 171 e' 172 e' 173 a2" 174 a1' 175 a1' + 176 a1' + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -48.000000 -48.000000 96.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 .000000 + + 2 2 0 0 -52.790949 -270.238553 -270.238553 487.686157 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -52.790949 -270.238553 -270.238553 487.686157 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -51.683186 -345.891779 -345.891779 640.100373 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -254.8661 + 2 -29.6291 + 3 -25.5984 + 4 -25.5840 + 5 -25.5840 + 6 -18.8834 + 7 -18.8834 + 8 -18.8727 + 9 -18.8727 + 10 -18.8727 + 11 -10.0622 + 12 -10.0621 + 13 -10.0503 + 14 -10.0503 + 15 -10.0503 + 16 -3.3285 + 17 -2.1642 + 18 -2.1361 + 19 -2.1361 + 20 -1.0710 + 21 -1.0708 + 22 -1.0596 + 23 -1.0596 + 24 -1.0596 + 25 -.5712 + 26 -.5295 + 27 -.5201 + 28 -.5201 + 29 -.5163 + 30 -.4639 + 31 -.4476 + 32 -.4476 + 33 -.4400 + 34 -.4400 + 35 -.4390 + 36 -.4244 + 37 -.4244 + 38 -.4176 + 39 -.4174 + 40 -.4170 + 41 -.4170 + 42 -.4005 + 43 -.4005 + 44 -.3862 + 45 -.2812 + 46 -.2812 + 47 -.2258 + 48 -.2258 + 49 -.0867 + 50 -.0867 + 51 -.0772 + 52 -.0772 + 53 -.0757 + 54 -.0718 + 55 -.0666 + 56 -.0562 + 57 -.0562 + 58 -.0319 + + + NWCHEM Input Module + ------------------- + + + Basis "xc basis" -> "" (cartesian) + ----- + o (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 667.000000 1.000000 + + 2 S 133.000000 1.000000 + + 3 S 33.300000 1.000000 + + 4 S 8.300000 1.000000 + + 5 S 2.600000 1.000000 + + 6 P 2.600000 1.000000 + + 7 S .520000 1.000000 + + 8 P .520000 1.000000 + + 9 S .130000 1.000000 + + 10 P .130000 1.000000 + + 11 D 2.600000 1.000000 + + 12 D .520000 1.000000 + + 13 D .130000 1.000000 + + c (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 371.000000 1.000000 + + 2 S 74.200000 1.000000 + + 3 S 18.600000 1.000000 + + 4 S 4.640000 1.000000 + + 5 S 1.470000 1.000000 + + 6 P 1.470000 1.000000 + + 7 S .290000 1.000000 + + 8 P .290000 1.000000 + + 9 S .073000 1.000000 + + 10 P .073000 1.000000 + + 11 D 1.470000 1.000000 + + 12 D .290000 1.000000 + + 13 D .073000 1.000000 + + fe (Iron) + --------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 14700.000000 1.000000 + + 2 S 2930.000000 1.000000 + + 3 S 730.000000 1.000000 + + 4 S 180.000000 1.000000 + + 5 S 46.000000 1.000000 + + 6 S 14.400000 1.000000 + + 7 P 14.400000 1.000000 + + 8 S 2.900000 1.000000 + + 9 P 2.900000 1.000000 + + 10 S .720000 1.000000 + + 11 P .720000 1.000000 + + 12 S .180000 1.000000 + + 13 P .180000 1.000000 + + 14 S .045000 1.000000 + + 15 P .045000 1.000000 + + 16 D 14.400000 1.000000 + + 17 D 2.900000 1.000000 + + 18 D .720000 1.000000 + + 19 D .180000 1.000000 + + 20 D .045000 1.000000 + + + + Summary of "xc basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + o DGauss A1 DFT Exchange Fitting 13 34 7s3p3d + c DGauss A1 DFT Exchange Fitting 13 34 7s3p3d + fe DGauss A1 DFT Exchange Fitting 20 55 10s5p5d + + + case t22 --- (acm) DFT (energy) + ------------------------------- + + NWCHEM DFT Module + ----------------- + + + case t22 --- (acm) DFT (energy) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 11 + No. of electrons : 96 + Alpha electrons : 48 + Beta electrons : 48 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 176 + number of shells: 70 + A Charge density fitting basis will be used. + CD basis - number of functions: 395 + number of shells: 150 + An Exch-Corr fitting basis will be used. + XC basis - number of functions: 395 + number of shells: 150 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 471 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5966475. + Incore requires a per proc buffer size of: 1606403. + The minimum integral buffer size is: 113760. + Minimum dble words available (all nodes) is: 11753945 + This is reduced (for later use) to: 10394563 + Suggested buffer size is: 1606403 + + 1.606 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + + Read molecular orbitals from ./dft_feco5.movecs + + movecs set: 1 orthogonalized. + movecs file used as starting guess. + + Integral file = /scratch/dft_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 113 Max. records in file = 2900 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.384D+05 #integrals = 9.853D+06 #direct = .0% #cached =100.0% + + +File balance: exchanges= 4 moved= 8 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.95 4950911 + Stack Space remaining (MW): 1.34 1341415 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -1830.0981250800 -2.63D+03 2.54D-03 4.28D-02 525.7 + d=70,ls= .0,diis 2 -1830.0998280303 -1.70D-03 3.27D-03 2.44D-02 540.0 + d= 0,ls= .0,diis 3 -1830.0993533393 4.75D-04 1.88D-03 2.55D-02 554.2 + d= 0,ls= .0,diis 4 -1830.1002414092 -8.88D-04 7.22D-04 5.75D-02 568.7 + d= 0,ls= .0,diis 5 -1830.1050316114 -4.79D-03 7.50D-05 1.79D-04 583.1 + d= 0,ls= .0,diis 6 -1830.1050889384 -5.73D-05 2.68D-05 8.57D-06 597.4 + d= 0,ls= .0,diis 7 -1830.1051135636 -2.46D-05 7.09D-06 5.51D-06 612.3 + d= 0,ls= .0,diis 8 -1830.1051183388 -4.78D-06 4.91D-06 9.21D-07 627.2 + d= 0,ls= .0,diis 9 -1830.1051225585 -4.22D-06 1.30D-06 1.17D-08 642.1 + d= 0,ls= .0,diis 10 -1830.1051234118 -8.53D-07 5.03D-07 2.21D-09 657.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -1830.105123924489 + One electron energy = -4106.739358448785 + Coulomb energy = 1602.923321841998 + Exchange-Corr. energy = -124.784705411893 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 215.1s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 e' 34 e' 35 a2" + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 e' 52 e' 53 a2" 54 a2' 55 a1' + 56 e' 57 e' 58 e" 59 e" 60 a1' + 61 a2" 62 e' 63 e' 64 a1' 65 e' + 66 e' 67 a1' 68 e" 69 e" 70 a1' + 71 e" 72 e" 73 a2" 74 e' 75 e' + 76 a1' 77 a2' 78 e' 79 e' 80 e' + 81 e' 82 a2" 83 e" 84 e" 85 a1' + 86 e' 87 e' 88 a2" 89 a1' 90 a2" + 91 a1' 92 e' 93 e' 94 a1' 95 e' + 96 e' 97 e" 98 e" 99 a2' 100 a2" + 101 e' 102 e' 103 e" 104 e" 105 a1' + 106 e' 107 e' 108 a2" 109 a1' 110 a1" + 111 e" 112 e" 113 e" 114 e" 115 e' + 116 e' 117 a2' 118 e' 119 e' 120 e" + 121 e" 122 a1' 123 e' 124 e' 125 e" + 126 e" 127 e' 128 e' 129 a2" 130 a2" + 131 e' 132 e' 133 a1' 134 a1' 135 a1' + 136 a1" 137 e' 138 e' 139 e" 140 e" + 141 e" 142 e" 143 e' 144 e' 145 a1' + 146 a2" 147 e' 148 e' 149 a1' 150 e" + 151 e" 152 a2' 153 e' 154 e' 155 a2" + 156 e" 157 e" 158 e' 159 e' 160 a1' + 161 a1' 162 e' 163 e' 164 a2" 165 a1' + 166 e' 167 e' 168 a2" 169 a1' 170 a1' + 171 e' 172 e' 173 a2" 174 a1' 175 a1' + 176 a1' + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -48.000000 -48.000000 96.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 .000000 + + 2 2 0 0 -53.250565 -270.468361 -270.468361 487.686157 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -53.250565 -270.468361 -270.468361 487.686157 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -52.226501 -346.163437 -346.163437 640.100373 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -256.1234 + 2 -30.0958 + 3 -25.9755 + 4 -25.9628 + 5 -25.9628 + 6 -19.2385 + 7 -19.2385 + 8 -19.2274 + 9 -19.2274 + 10 -19.2274 + 11 -10.3362 + 12 -10.3362 + 13 -10.3247 + 14 -10.3246 + 15 -10.3246 + 16 -3.5024 + 17 -2.2925 + 18 -2.2634 + 19 -2.2634 + 20 -1.1731 + 21 -1.1729 + 22 -1.1615 + 23 -1.1614 + 24 -1.1614 + 25 -.6407 + 26 -.5981 + 27 -.5884 + 28 -.5884 + 29 -.5846 + 30 -.5278 + 31 -.5038 + 32 -.5038 + 33 -.4968 + 34 -.4968 + 35 -.4958 + 36 -.4810 + 37 -.4810 + 38 -.4732 + 39 -.4714 + 40 -.4714 + 41 -.4705 + 42 -.4558 + 43 -.4558 + 44 -.4391 + 45 -.3197 + 46 -.3197 + 47 -.2614 + 48 -.2614 + 49 -.0582 + 50 -.0582 + 51 -.0480 + 52 -.0480 + 53 -.0424 + 54 -.0376 + 55 -.0374 + 56 -.0276 + 57 -.0276 + 58 .0043 + + Parallel integral file used 303 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + case t23 --- (b3lyp) DFT (energy) + --------------------------------- + + NWCHEM DFT Module + ----------------- + + + case t23 --- (b3lyp) DFT (energy) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 11 + No. of electrons : 96 + Alpha electrons : 48 + Beta electrons : 48 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 176 + number of shells: 70 + A Charge density fitting basis will be used. + CD basis - number of functions: 395 + number of shells: 150 + An Exch-Corr fitting basis will be used. + XC basis - number of functions: 395 + number of shells: 150 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 471 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 12235520. + This is reduced with Schwarz screening to: 5966475. + Incore requires a per proc buffer size of: 1606403. + The minimum integral buffer size is: 113760. + Minimum dble words available (all nodes) is: 11753945 + This is reduced (for later use) to: 10394563 + Suggested buffer size is: 1606403 + + 1.606 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + + Read molecular orbitals from ./dft_feco5.movecs + + movecs set: 1 orthogonalized. + movecs file used as starting guess. + + Integral file = /scratch/dft_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 113 Max. records in file = 2900 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.384D+05 #integrals = 9.858D+06 #direct = .0% #cached =100.0% + + +File balance: exchanges= 2 moved= 7 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 4.95 4950911 + Stack Space remaining (MW): 1.34 1341415 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -1830.3632528041 -2.63D+03 1.68D-03 1.08D-02 757.8 + d=70,ls= .0,diis 2 -1830.3636038221 -3.51D-04 2.10D-03 5.38D-03 772.0 + d= 0,ls= .0,diis 3 -1830.3630897554 5.14D-04 8.38D-04 1.11D-02 786.3 + d= 0,ls= .0,diis 4 -1830.3645528169 -1.46D-03 1.40D-04 1.31D-03 800.4 + d= 0,ls= .0,diis 5 -1830.3646585733 -1.06D-04 3.04D-05 7.48D-05 814.6 + d= 0,ls= .0,diis 6 -1830.3646704246 -1.19D-05 4.28D-06 1.10D-06 828.8 + d= 0,ls= .0,diis 7 -1830.3646723410 -1.92D-06 1.90D-06 2.16D-07 843.5 + d= 0,ls= .0,diis 8 -1830.3646736929 -1.35D-06 7.10D-07 1.60D-08 859.8 + d= 0,ls= .0,diis 9 -1830.3646741927 -5.00D-07 3.28D-07 1.25D-09 874.8 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -1830.364674591177 + One electron energy = -4106.541250235116 + Coulomb energy = 1602.728980466295 + Exchange-Corr. energy = -125.048022916547 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 200.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 e' 34 e' 35 a2" + 36 e' 37 e' 38 a2' 39 a1' 40 e" + 41 e" 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 e' 52 e' 53 a2" 54 a2' 55 a1' + 56 e' 57 e' 58 e" 59 e" 60 a1' + 61 a2" 62 e' 63 e' 64 a1' 65 e' + 66 e' 67 a1' 68 e" 69 e" 70 a1' + 71 e" 72 e" 73 a2" 74 e' 75 e' + 76 a1' 77 a2' 78 e' 79 e' 80 e" + 81 e" 82 e' 83 e' 84 a2" 85 a1' + 86 e' 87 e' 88 a2" 89 a1' 90 a2" + 91 a1' 92 e' 93 e' 94 a1' 95 e' + 96 e' 97 e" 98 e" 99 a2' 100 a2" + 101 e' 102 e' 103 e" 104 e" 105 a1' + 106 e' 107 e' 108 a2" 109 a1' 110 a1" + 111 e" 112 e" 113 e' 114 e' 115 e" + 116 e" 117 a2' 118 e' 119 e' 120 e" + 121 e" 122 a1' 123 e' 124 e' 125 e" + 126 e" 127 e' 128 e' 129 a2" 130 a2" + 131 e' 132 e' 133 a1' 134 a1' 135 a1' + 136 e' 137 e' 138 a1" 139 e" 140 e" + 141 e" 142 e" 143 e' 144 e' 145 a1' + 146 a2" 147 e' 148 e' 149 a1' 150 e" + 151 e" 152 a2' 153 e' 154 e' 155 a2" + 156 e" 157 e" 158 e' 159 e' 160 a1' + 161 a1' 162 e' 163 e' 164 a2" 165 a1' + 166 e' 167 e' 168 a2" 169 a1' 170 a1' + 171 e' 172 e' 173 a2" 174 a1' 175 a1' + 176 a1' + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -48.000000 -48.000000 96.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 .000000 + + 2 2 0 0 -53.633686 -270.659921 -270.659921 487.686157 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -53.633686 -270.659921 -270.659921 487.686157 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -52.667494 -346.383933 -346.383933 640.100373 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -256.1473 + 2 -30.0965 + 3 -25.9763 + 4 -25.9654 + 5 -25.9654 + 6 -19.2506 + 7 -19.2506 + 8 -19.2393 + 9 -19.2393 + 10 -19.2393 + 11 -10.3481 + 12 -10.3480 + 13 -10.3363 + 14 -10.3363 + 15 -10.3363 + 16 -3.4978 + 17 -2.2893 + 18 -2.2601 + 19 -2.2601 + 20 -1.1693 + 21 -1.1692 + 22 -1.1576 + 23 -1.1576 + 24 -1.1576 + 25 -.6369 + 26 -.5951 + 27 -.5854 + 28 -.5854 + 29 -.5820 + 30 -.5266 + 31 -.5014 + 32 -.5014 + 33 -.4948 + 34 -.4948 + 35 -.4938 + 36 -.4789 + 37 -.4789 + 38 -.4710 + 39 -.4704 + 40 -.4690 + 41 -.4690 + 42 -.4548 + 43 -.4548 + 44 -.4379 + 45 -.3170 + 46 -.3170 + 47 -.2588 + 48 -.2588 + 49 -.0576 + 50 -.0576 + 51 -.0478 + 52 -.0478 + 53 -.0421 + 54 -.0373 + 55 -.0370 + 56 -.0275 + 57 -.0275 + 58 .0046 + + Parallel integral file used 303 records with 0 large values + + + + 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: 1151 1151 3.48e+05 8.80e+04 5.15e+05 0 0 0 +bytes total: 1.01e+09 3.36e+08 6.71e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 6.98e+08 2.27e+08 5.06e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 2773920 bytes +Number of requests serviced: 630528 + +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 34 27 + current total bytes 0 0 + maximum total bytes 32410612 21202220 + maximum total K-bytes 32411 21203 + maximum total M-bytes 33 22 + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 904.0s wall: 948.0s diff --git a/QA/tests/dft_ozone/dft_ozone.nw b/QA/tests/dft_ozone/dft_ozone.nw new file mode 100644 index 0000000000..458a772a71 --- /dev/null +++ b/QA/tests/dft_ozone/dft_ozone.nw @@ -0,0 +1,61 @@ + +echo + +start dft_ozone + +# +# Ozone --- check C2V symmetry for all local and non-local density approximations +# DFT +# + +geometry units au noprint # 3-21g RHF singlet optimized geometry + symmetry c2v + O 0.000000 0.000000 -0.769844 + O 0.000000 1.961067 0.384922 +end + +basis noprint + O library 6-31g* +end + +title; Ozone --- case t1: in-core DFT energy (LDA/LSD) +dft; incore; end +task dft energy +title; Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) +task dft gradient +title; Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) +task dft gradient numerical + +title; Ozone --- case t4: in-core DFT energy (NLDA/NLSD) +dft; xc becke88 perdew86; incore; end +task dft energy +title; Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) +task dft gradient +title; Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) +task dft gradient numerical + +title; Ozone --- case t7: in-core DFT energy (NLDA/NLSD) +dft; xc becke88 perdew91; incore; end +task dft energy +title; Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) +task dft gradient +title; Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) +task dft gradient numerical + +title; Ozone --- case t10: in-core DFT energy (combination potentials) +dft; xc acm; incore; end +task dft energy +title; Ozone --- case t11: in-core DFT analytic gradient (combination potentials) +task dft gradient +title; Ozone --- case t12: in-core DFT numeric gradient (combination potentials) +task dft gradient numerical + +title; Ozone --- case t13: in-core DFT energy (combination potentials) +dft; xc b3lyp; incore; end +task dft energy +title; Ozone --- case t14: in-core DFT analytic gradient (combination potentials) +task dft gradient +title; Ozone --- case t15: in-core DFT numeric gradient (combination potentials) +task dft gradient numerical + + diff --git a/QA/tests/dft_ozone/dft_ozone.out b/QA/tests/dft_ozone/dft_ozone.out new file mode 100644 index 0000000000..88b6e5618f --- /dev/null +++ b/QA/tests/dft_ozone/dft_ozone.out @@ -0,0 +1,6600 @@ +copyexe used 1.890 seconds + argument 1 = dft_ozone.nw + + + +============================== echo of input deck ============================== + +echo + +start dft_ozone + +# +# Ozone --- check C2V symmetry for all local and non-local density approximations +# DFT +# + +geometry units au noprint # 3-21g RHF singlet optimized geometry + symmetry c2v + O 0.000000 0.000000 -0.769844 + O 0.000000 1.961067 0.384922 +end + +basis noprint + O library 6-31g* +end + +title; Ozone --- case t1: in-core DFT energy (LDA/LSD) +dft; incore; end +task dft energy +title; Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) +task dft gradient +title; Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) +task dft gradient numerical + +title; Ozone --- case t4: in-core DFT energy (NLDA/NLSD) +dft; xc becke88 perdew86; incore; end +task dft energy +title; Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) +task dft gradient +title; Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) +task dft gradient numerical + +title; Ozone --- case t7: in-core DFT energy (NLDA/NLSD) +dft; xc becke88 perdew91; incore; end +task dft energy +title; Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) +task dft gradient +title; Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) +task dft gradient numerical + +title; Ozone --- case t10: in-core DFT energy (combination potentials) +dft; xc acm; incore; end +task dft energy +title; Ozone --- case t11: in-core DFT analytic gradient (combination potentials) +task dft gradient +title; Ozone --- case t12: in-core DFT numeric gradient (combination potentials) +task dft gradient numerical + +title; Ozone --- case t13: in-core DFT energy (combination potentials) +dft; xc b3lyp; incore; end +task dft energy +title; Ozone --- case t14: in-core DFT analytic gradient (combination potentials) +task dft gradient +title; Ozone --- case t15: in-core DFT numeric gradient (combination potentials) +task dft gradient numerical + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 3.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = et2108.nwmpp1.emsl.pnl.gov + program = /scratch/nwchem.run + date = Tue Jul 1 12:38:29 1997 + + compiled = Tue Jul 1 04:18:56 PDT 1997 + source = /u3/nwchem/nwdev + input = dft_ozone.nw + prefix = dft_ozone. + data base = ./dft_ozone.db + status = startup + nproc = 2 + + + Memory information + ------------------ + + heap = 8847361 doubles + stack = 2949121 doubles + global = 11796491 doubles (allocated from within heap+stack) + total = 11796482 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /scratch + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t1: in-core DFT energy (LDA/LSD) + ----------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -224.26305670 + + Non-variational initial energy + ------------------------------ + + Total energy = -224.994872 + 1-e energy = -453.871567 + 2-e energy = 156.315104 + HOMO = -.292334 + LUMO = -.121599 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 a1 20 b1 + 21 b2 22 a2 + + Time prior to 1st pass: 2.6 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650687 + Stack Space remaining (MW): 2.95 2948931 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -223.6445248340 -2.96D+02 4.44D-02 2.67D+00 5.2 + d=70,ls= .5,diis 2 -223.7107034246 -6.62D-02 1.62D-02 4.41D-01 6.1 + d= 0,ls= .5,diis 3 -223.7347641372 -2.41D-02 5.99D-03 3.05D-01 7.1 + d= 0,ls= .0,diis 4 -223.8315217918 -9.68D-02 6.47D-03 1.10D-01 8.0 + d= 0,ls= .0,diis 5 -223.8425142947 -1.10D-02 1.54D-03 2.73D-02 9.0 + d= 0,ls= .0,diis 6 -223.8448943969 -2.38D-03 1.15D-04 8.80D-05 10.0 + d= 0,ls= .0,diis 7 -223.8449023116 -7.91D-06 1.50D-05 8.81D-07 11.0 + d= 0,ls= .0,diis 8 -223.8449023289 -1.73D-08 2.48D-06 7.92D-08 12.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -223.844902334912 + One electron energy = -452.555381086679 + Coulomb energy = 180.133904056661 + Exchange-Corr. energy = -23.985016551832 + Nuclear repulsion energy = 72.561591246938 + + Total iterative time = 11.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.240982 -.120491 -.120491 .000000 + + 2 2 0 0 -10.505415 -5.252708 -5.252708 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.606127 -37.069334 -37.069334 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.588457 -9.350187 -9.350187 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -18.9166 + 2 -18.7243 + 3 -18.7243 + 4 -1.3210 + 5 -1.0482 + 6 -.6729 + 7 -.5809 + 8 -.5455 + 9 -.5336 + 10 -.3322 + 11 -.2836 + 12 -.2671 + 13 -.1949 + 14 .0978 + 15 .1890 + 16 .5532 + 17 .6507 + 18 .6679 + 19 .6845 + 20 .7371 + 21 .7872 + 22 .8249 + + Parallel integral file used 6 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) + ---------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -223.844902276119 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + + + NWCHEM DFTGRAD Module + --------------------- + + + Ozone --- case t2: in-core DFT analytic gradient (LDA/LSD) + + + + charge = .00 + wavefunction = closed shell + + + Read molecular orbitals from ./dft_ozone.movecs + + Num. Quad. of the Electron Density + integrated electron density: 24.0000642824 + no. of quad. points/center : 3573 + + Shift applied to the XC gradients: + x y z + .0000000E+00 .0000000E+00 .1321463E-03 + + + + ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .082284 + 2 O .000000 1.961067 .384922 .000000 -.071787 -.041142 + 3 O .000000 -1.961067 .384922 .000000 .071787 -.041142 + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + --------------------------------------------------------- + + NWChem Numerical Gradients + -------------------------- + + + No. of totally-symmetric internal modes = 2 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -223.844902276119 + + Reference energy -223.84490228 + + + Saving state for dft with suffix numg + ./dft_ozone.movecs + + Finite difference step 1.00000D-02 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 26.2 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.659D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -223.8458576124 -2.96D+02 3.49D-04 1.26D-04 28.8 + d=70,ls= .0,diis 2 -223.8458640638 -6.45D-06 2.34D-04 5.67D-05 29.7 + d= 0,ls= .0,diis 3 -223.8458677947 -3.73D-06 1.59D-04 3.40D-05 30.7 + d= 0,ls= .0,diis 4 -223.8458782671 -1.05D-05 1.30D-05 1.62D-06 31.6 + d= 0,ls= .0,diis 5 -223.8458784050 -1.38D-07 2.17D-06 1.85D-08 32.6 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -223.845878406945 + One electron energy = -452.156053879778 + Coulomb energy = 179.936438176533 + Exchange-Corr. energy = -23.978975084805 + Nuclear repulsion energy = 72.352712381105 + + Total iterative time = 8.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.238201 -.119100 -.119100 .000000 + + 2 2 0 0 -10.513032 -5.256516 -5.256516 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.599014 -37.288047 -37.288047 61.977079 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.594048 -9.352983 -9.352983 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -18.9160 + 2 -18.7250 + 3 -18.7249 + 4 -1.3174 + 5 -1.0463 + 6 -.6735 + 7 -.5790 + 8 -.5446 + 9 -.5336 + 10 -.3323 + 11 -.2841 + 12 -.2673 + 13 -.1960 + 14 .0929 + 15 .1854 + 16 .5533 + 17 .6507 + 18 .6682 + 19 .6849 + 20 .7365 + 21 .7878 + 22 .8245 + + Parallel integral file used 6 records with 0 large values + + step 1 energy -223.84587841 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 35.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -223.8438277179 -2.97D+02 3.51D-04 1.27D-04 37.6 + d=70,ls= .0,diis 2 -223.8438341849 -6.47D-06 2.35D-04 5.73D-05 38.5 + d= 0,ls= .0,diis 3 -223.8438379942 -3.81D-06 1.60D-04 3.39D-05 39.4 + d= 0,ls= .0,diis 4 -223.8438484747 -1.05D-05 1.30D-05 1.63D-06 40.4 + d= 0,ls= .0,diis 5 -223.8438486131 -1.38D-07 2.15D-06 1.78D-08 41.4 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -223.843848614920 + One electron energy = -452.956512183135 + Coulomb energy = 180.332197927838 + Exchange-Corr. energy = -23.991095331305 + Nuclear repulsion energy = 72.771560971682 + + Total iterative time = 7.9s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.243804 -.121902 -.121902 .000000 + + 2 2 0 0 -10.497777 -5.248889 -5.248889 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.613305 -36.851453 -36.851453 61.089602 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.582836 -9.347377 -9.347377 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -18.9171 + 2 -18.7237 + 3 -18.7236 + 4 -1.3246 + 5 -1.0502 + 6 -.6724 + 7 -.5828 + 8 -.5465 + 9 -.5335 + 10 -.3322 + 11 -.2830 + 12 -.2670 + 13 -.1938 + 14 .1028 + 15 .1926 + 16 .5531 + 17 .6508 + 18 .6676 + 19 .6842 + 20 .7379 + 21 .7866 + 22 .8252 + + Parallel integral file used 6 records with 0 large values + + step -1 energy -223.84384861 + gradient -.101490 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 43.7 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -223.8458036817 -2.96D+02 4.38D-04 2.51D-04 46.2 + d=70,ls= .0,diis 2 -223.8458180599 -1.44D-05 2.65D-04 1.20D-04 47.2 + d= 0,ls= .0,diis 3 -223.8458275376 -9.48D-06 1.96D-04 5.95D-05 48.2 + d= 0,ls= .0,diis 4 -223.8458496300 -2.21D-05 1.97D-05 4.75D-06 49.1 + d= 0,ls= .0,diis 5 -223.8458499843 -3.54D-07 2.98D-06 5.46D-08 50.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -223.845850022092 + One electron energy = -452.267758393868 + Coulomb energy = 179.993483636538 + Exchange-Corr. energy = -23.979400580105 + Nuclear repulsion energy = 72.407825315343 + + Total iterative time = 8.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.244094 -.122047 -.122047 .000000 + + 2 2 0 0 -10.512749 -5.256374 -5.256374 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.603497 -37.068019 -37.068019 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.583915 -9.423745 -9.423745 7.263575 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -18.9165 + 2 -18.7245 + 3 -18.7244 + 4 -1.3181 + 5 -1.0450 + 6 -.6743 + 7 -.5793 + 8 -.5445 + 9 -.5333 + 10 -.3317 + 11 -.2827 + 12 -.2687 + 13 -.1963 + 14 .0950 + 15 .1828 + 16 .5541 + 17 .6504 + 18 .6680 + 19 .6849 + 20 .7380 + 21 .7872 + 22 .8252 + + Parallel integral file used 6 records with 0 large values + + step 2 energy -223.84585002 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t3: in-core DFT numeric gradient (LDA/LSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 52.5 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -223.8438083648 -2.97D+02 4.41D-04 2.54D-04 55.0 + d=70,ls= .0,diis 2 -223.8438228182 -1.45D-05 2.67D-04 1.21D-04 56.0 + d= 0,ls= .0,diis 3 -223.8438323942 -9.58D-06 1.98D-04 6.02D-05 56.9 + d= 0,ls= .0,diis 4 -223.8438547105 -2.23D-05 1.96D-05 4.60D-06 57.9 + d= 0,ls= .0,diis 5 -223.8438550862 -3.76D-07 2.88D-06 4.95D-08 58.9 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -223.843855090836 + One electron energy = -452.842039813849 + Coulomb energy = 180.273828410222 + Exchange-Corr. energy = -23.990630091993 + Nuclear repulsion energy = 72.714986404785 + + Total iterative time = 8.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.237829 -.118914 -.118914 .000000 + + 2 2 0 0 -10.498098 -5.249049 -5.249049 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.608995 -37.070768 -37.070768 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.592838 -9.277349 -9.277349 6.961859 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -18.9166 + 2 -18.7242 + 3 -18.7241 + 4 -1.3238 + 5 -1.0515 + 6 -.6716 + 7 -.5826 + 8 -.5466 + 9 -.5337 + 10 -.3328 + 11 -.2844 + 12 -.2655 + 13 -.1935 + 14 .1007 + 15 .1953 + 16 .5522 + 17 .6510 + 18 .6678 + 19 .6842 + 20 .7363 + 21 .7872 + 22 .8245 + + Parallel integral file used 6 records with 0 large values + + step -2 energy -223.84385509 + gradient -.099747 + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .081443 + 2 O .000000 1.961067 .384922 .000000 -.071764 -.040721 + 3 O .000000 -1.961067 .384922 .000000 .071764 -.040721 + + + + Deleting state for dft with suffix numg + ./dft_ozone.movecs + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + ------------------------------------------------- + + perdew86 is a nonlocal functional; adding perdew81 local functional. + NWCHEM DFT Module + ----------------- + + + Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t1: in-core DFT energy (LDA/LSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 61.4 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650687 + Stack Space remaining (MW): 2.95 2948931 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4271050026 -2.98D+02 3.20D-03 1.44D-01 64.2 + d=70,ls= .0,diis 2 -225.4277937001 -6.89D-04 2.00D-03 6.78D-02 65.5 + d= 0,ls= .0,diis 3 -225.4282254154 -4.32D-04 1.46D-03 3.40D-02 66.7 + d= 0,ls= .0,diis 4 -225.4292951147 -1.07D-03 6.04D-05 2.90D-05 68.0 + d= 0,ls= .0,diis 5 -225.4292974456 -2.33D-06 1.45D-05 3.00D-06 69.2 + d= 0,ls= .0,diis 6 -225.4292974741 -2.85D-08 1.28D-06 6.55D-09 70.5 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.429297412840 + One electron energy = -452.719304087395 + Coulomb energy = 180.340745395788 + Exchange-Corr. energy = -25.612329968172 + Nuclear repulsion energy = 72.561591246938 + + Total iterative time = 11.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.242835 -.121418 -.121418 .000000 + + 2 2 0 0 -10.477825 -5.238913 -5.238913 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.573053 -37.052797 -37.052797 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.546656 -9.329287 -9.329287 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0861 + 2 -18.8952 + 3 -18.8952 + 4 -1.3241 + 5 -1.0496 + 6 -.6821 + 7 -.5742 + 8 -.5434 + 9 -.5338 + 10 -.3274 + 11 -.2824 + 12 -.2662 + 13 -.1902 + 14 .1033 + 15 .1978 + 16 .5633 + 17 .6600 + 18 .6765 + 19 .6998 + 20 .7481 + 21 .7991 + 22 .8367 + + Parallel integral file used 6 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) + ------------------------------------------------------------ + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.429297413596 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + + + NWCHEM DFTGRAD Module + --------------------- + + + Ozone --- case t5: in-core DFT analytic gradient (NLDA/NLSD) + + + + charge = .00 + wavefunction = closed shell + + + Read molecular orbitals from ./dft_ozone.movecs + + Num. Quad. of the Electron Density + integrated electron density: 24.0000663000 + no. of quad. points/center : 3573 + + Shift applied to the XC gradients: + x y z + .0000000E+00 .0000000E+00 .1198687E-03 + + + + ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .107205 + 2 O .000000 1.961067 .384922 .000000 -.095997 -.053603 + 3 O .000000 -1.961067 .384922 .000000 .095997 -.053603 + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + ----------------------------------------------------------- + + NWChem Numerical Gradients + -------------------------- + + + No. of totally-symmetric internal modes = 2 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.429297413596 + + Reference energy -225.42929741 + + + Saving state for dft with suffix numg + ./dft_ozone.movecs + + Finite difference step 1.00000D-02 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 86.3 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.659D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4305953189 -2.98D+02 3.33D-04 1.22D-04 89.1 + d=70,ls= .0,diis 2 -225.4306018217 -6.50D-06 2.27D-04 5.55D-05 90.3 + d= 0,ls= .0,diis 3 -225.4306054697 -3.65D-06 1.55D-04 3.29D-05 91.6 + d= 0,ls= .0,diis 4 -225.4306152411 -9.77D-06 1.20D-05 1.37D-06 92.9 + d= 0,ls= .0,diis 5 -225.4306159086 -6.68D-07 1.91D-06 1.52D-08 94.2 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.430615910136 + One electron energy = -452.320107689930 + Coulomb energy = 180.143422652387 + Exchange-Corr. energy = -25.606643253697 + Nuclear repulsion energy = 72.352712381105 + + Total iterative time = 10.0s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.240091 -.120045 -.120045 .000000 + + 2 2 0 0 -10.485402 -5.242701 -5.242701 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.565602 -37.271341 -37.271341 61.977079 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.552280 -9.332099 -9.332099 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0855 + 2 -18.8959 + 3 -18.8959 + 4 -1.3206 + 5 -1.0477 + 6 -.6827 + 7 -.5724 + 8 -.5423 + 9 -.5338 + 10 -.3275 + 11 -.2830 + 12 -.2663 + 13 -.1913 + 14 .0984 + 15 .1942 + 16 .5635 + 17 .6599 + 18 .6768 + 19 .7001 + 20 .7474 + 21 .7997 + 22 .8364 + + Parallel integral file used 6 records with 0 large values + + step 1 energy -225.43061591 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 97.1 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4278805130 -2.98D+02 3.35D-04 1.23D-04 99.9 + d=70,ls= .0,diis 2 -225.4278869375 -6.42D-06 2.28D-04 5.61D-05 101.1 + d= 0,ls= .0,diis 3 -225.4278906867 -3.75D-06 1.55D-04 3.29D-05 102.3 + d= 0,ls= .0,diis 4 -225.4279011150 -1.04D-05 1.21D-05 1.40D-06 103.6 + d= 0,ls= .0,diis 5 -225.4279012346 -1.20D-07 1.90D-06 1.48D-08 104.9 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.427901236103 + One electron energy = -453.120420039480 + Coulomb energy = 180.539022611091 + Exchange-Corr. energy = -25.618064779397 + Nuclear repulsion energy = 72.771560971682 + + Total iterative time = 9.9s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.245627 -.122813 -.122813 .000000 + + 2 2 0 0 -10.470205 -5.235103 -5.235103 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.580444 -36.835023 -36.835023 61.089602 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.540971 -9.326444 -9.326444 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0867 + 2 -18.8946 + 3 -18.8945 + 4 -1.3277 + 5 -1.0516 + 6 -.6814 + 7 -.5761 + 8 -.5444 + 9 -.5337 + 10 -.3273 + 11 -.2818 + 12 -.2660 + 13 -.1890 + 14 .1082 + 15 .2014 + 16 .5633 + 17 .6601 + 18 .6762 + 19 .6995 + 20 .7489 + 21 .7985 + 22 .8371 + + Parallel integral file used 6 records with 0 large values + + step -1 energy -225.42790124 + gradient -.135734 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 107.7 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4305046523 -2.98D+02 4.32D-04 2.43D-04 110.5 + d=70,ls= .0,diis 2 -225.4305189912 -1.43D-05 2.66D-04 1.16D-04 111.8 + d= 0,ls= .0,diis 3 -225.4305284033 -9.41D-06 1.96D-04 5.79D-05 113.0 + d= 0,ls= .0,diis 4 -225.4305506029 -2.22D-05 1.94D-05 4.51D-06 114.2 + d= 0,ls= .0,diis 5 -225.4305512877 -6.85D-07 2.52D-06 3.69D-08 115.5 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.430550981853 + One electron energy = -452.431869162695 + Coulomb energy = 180.200541652615 + Exchange-Corr. energy = -25.607048787116 + Nuclear repulsion energy = 72.407825315343 + + Total iterative time = 9.9s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.245866 -.122933 -.122933 .000000 + + 2 2 0 0 -10.485091 -5.242545 -5.242545 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.570438 -37.051489 -37.051489 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.541938 -9.402757 -9.402757 7.263575 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0861 + 2 -18.8954 + 3 -18.8954 + 4 -1.3212 + 5 -1.0464 + 6 -.6835 + 7 -.5726 + 8 -.5423 + 9 -.5335 + 10 -.3269 + 11 -.2816 + 12 -.2677 + 13 -.1916 + 14 .1005 + 15 .1916 + 16 .5642 + 17 .6598 + 18 .6766 + 19 .7001 + 20 .7489 + 21 .7991 + 22 .8371 + + Parallel integral file used 6 records with 0 large values + + step 2 energy -225.43055098 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t6: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1981 Correlation Functional 1.00 local + Perdew 1986 Correlation Functional 1.00 non-local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 118.4 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4278992972 -2.98D+02 4.34D-04 2.46D-04 121.2 + d=70,ls= .0,diis 2 -225.4279137379 -1.44D-05 2.68D-04 1.18D-04 122.4 + d= 0,ls= .0,diis 3 -225.4279231428 -9.40D-06 1.98D-04 5.86D-05 123.7 + d= 0,ls= .0,diis 4 -225.4279456276 -2.25D-05 1.90D-05 4.22D-06 124.9 + d= 0,ls= .0,diis 5 -225.4279460521 -4.24D-07 2.48D-06 3.49D-08 126.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.427946055377 + One electron energy = -453.005891998222 + Coulomb energy = 180.480580931564 + Exchange-Corr. energy = -25.617621393505 + Nuclear repulsion energy = 72.714986404785 + + Total iterative time = 9.8s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.239766 -.119883 -.119883 .000000 + + 2 2 0 0 -10.470555 -5.235278 -5.235278 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.575772 -37.054156 -37.054156 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.551186 -9.256523 -9.256523 6.961859 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0861 + 2 -18.8951 + 3 -18.8951 + 4 -1.3269 + 5 -1.0528 + 6 -.6807 + 7 -.5759 + 8 -.5444 + 9 -.5340 + 10 -.3279 + 11 -.2833 + 12 -.2646 + 13 -.1888 + 14 .1061 + 15 .2041 + 16 .5624 + 17 .6603 + 18 .6764 + 19 .6995 + 20 .7473 + 21 .7991 + 22 .8364 + + Parallel integral file used 6 records with 0 large values + + step -2 energy -225.42794614 + gradient -.130242 + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .106342 + 2 O .000000 1.961067 .384922 .000000 -.095978 -.053171 + 3 O .000000 -1.961067 .384922 .000000 .095978 -.053171 + + + + Deleting state for dft with suffix numg + ./dft_ozone.movecs + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + ------------------------------------------------- + + perdew91 is a nonlocal functional; adding pw91lda local functional. + NWCHEM DFT Module + ----------------- + + + Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t4: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 129.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650687 + Stack Space remaining (MW): 2.95 2948931 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4091435039 -2.98D+02 8.13D-04 7.93D-04 131.6 + d=70,ls= .0,diis 2 -225.4091720851 -2.86D-05 4.24D-04 2.79D-04 132.9 + d= 0,ls= .0,diis 3 -225.4091865669 -1.45D-05 2.94D-04 1.42D-04 134.2 + d= 0,ls= .0,diis 4 -225.4092196066 -3.30D-05 1.13D-05 3.86D-07 135.5 + d= 0,ls= .0,diis 5 -225.4092195473 5.93D-08 4.79D-06 3.34D-07 136.9 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.409219574366 + One electron energy = -452.802774189037 + Coulomb energy = 180.434084706806 + Exchange-Corr. energy = -25.602121339073 + Nuclear repulsion energy = 72.561591246938 + + Total iterative time = 10.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.242882 -.121441 -.121441 .000000 + + 2 2 0 0 -10.447667 -5.223834 -5.223834 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.544387 -37.038464 -37.038464 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.514822 -9.313370 -9.313370 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0801 + 2 -18.8886 + 3 -18.8886 + 4 -1.3204 + 5 -1.0462 + 6 -.6784 + 7 -.5707 + 8 -.5398 + 9 -.5304 + 10 -.3241 + 11 -.2790 + 12 -.2626 + 13 -.1870 + 14 .1076 + 15 .2018 + 16 .5719 + 17 .6678 + 18 .6842 + 19 .7075 + 20 .7555 + 21 .8062 + 22 .8438 + + Parallel integral file used 6 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) + ------------------------------------------------------------ + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.409219544314 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + + + NWCHEM DFTGRAD Module + --------------------- + + + Ozone --- case t8: in-core DFT analytic gradient (NLDA/NLSD) + + + + charge = .00 + wavefunction = closed shell + + + Read molecular orbitals from ./dft_ozone.movecs + + Num. Quad. of the Electron Density + integrated electron density: 24.0000660008 + no. of quad. points/center : 3573 + + Shift applied to the XC gradients: + x y z + .0000000E+00 .0000000E+00 .1182670E-03 + + + + ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .104801 + 2 O .000000 1.961067 .384922 .000000 -.094123 -.052400 + 3 O .000000 -1.961067 .384922 .000000 .094123 -.052400 + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + ----------------------------------------------------------- + + NWChem Numerical Gradients + -------------------------- + + + No. of totally-symmetric internal modes = 2 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.409219544314 + + Reference energy -225.40921954 + + + Saving state for dft with suffix numg + ./dft_ozone.movecs + + Finite difference step 1.00000D-02 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 152.8 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.659D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4104902379 -2.98D+02 3.29D-04 1.21D-04 155.7 + d=70,ls= .0,diis 2 -225.4104964497 -6.21D-06 2.23D-04 5.54D-05 156.9 + d= 0,ls= .0,diis 3 -225.4105001909 -3.74D-06 1.53D-04 3.25D-05 158.2 + d= 0,ls= .0,diis 4 -225.4105106032 -1.04D-05 1.19D-05 1.40D-06 159.5 + d= 0,ls= .0,diis 5 -225.4105107227 -1.19D-07 1.85D-06 1.43D-08 160.8 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.410511282480 + One electron energy = -452.403565618275 + Coulomb energy = 180.236757319236 + Exchange-Corr. energy = -25.596415364546 + Nuclear repulsion energy = 72.352712381105 + + Total iterative time = 10.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.240100 -.120050 -.120050 .000000 + + 2 2 0 0 -10.455222 -5.227611 -5.227611 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.536807 -37.256943 -37.256943 61.977079 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.520455 -9.316186 -9.316186 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0795 + 2 -18.8893 + 3 -18.8892 + 4 -1.3169 + 5 -1.0442 + 6 -.6791 + 7 -.5689 + 8 -.5387 + 9 -.5304 + 10 -.3242 + 11 -.2796 + 12 -.2628 + 13 -.1881 + 14 .1027 + 15 .1982 + 16 .5720 + 17 .6677 + 18 .6846 + 19 .7078 + 20 .7548 + 21 .8068 + 22 .8435 + + Parallel integral file used 6 records with 0 large values + + step 1 energy -225.41051072 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 164.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4078290471 -2.98D+02 3.31D-04 1.23D-04 166.8 + d=70,ls= .0,diis 2 -225.4078354132 -6.37D-06 2.26D-04 5.60D-05 168.1 + d= 0,ls= .0,diis 3 -225.4078391122 -3.70D-06 1.54D-04 3.32D-05 169.4 + d= 0,ls= .0,diis 4 -225.4078494849 -1.04D-05 1.17D-05 1.29D-06 170.7 + d= 0,ls= .0,diis 5 -225.4078497267 -2.42D-07 1.84D-06 1.40D-08 172.0 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.407849683025 + One electron energy = -453.203989651129 + Coulomb energy = 180.632457469044 + Exchange-Corr. energy = -25.607878472622 + Nuclear repulsion energy = 72.771560971682 + + Total iterative time = 10.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.245639 -.122820 -.122820 .000000 + + 2 2 0 0 -10.440060 -5.220030 -5.220030 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.551722 -36.820662 -36.820662 61.089602 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.509140 -9.310529 -9.310529 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0806 + 2 -18.8879 + 3 -18.8879 + 4 -1.3240 + 5 -1.0481 + 6 -.6778 + 7 -.5726 + 8 -.5408 + 9 -.5304 + 10 -.3240 + 11 -.2784 + 12 -.2625 + 13 -.1858 + 14 .1125 + 15 .2055 + 16 .5718 + 17 .6679 + 18 .6839 + 19 .7072 + 20 .7562 + 21 .8056 + 22 .8441 + + Parallel integral file used 6 records with 0 large values + + step -1 energy -225.40784975 + gradient -.133049 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 174.9 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4103971073 -2.98D+02 4.31D-04 2.43D-04 177.8 + d=70,ls= .0,diis 2 -225.4104114908 -1.44D-05 2.66D-04 1.17D-04 179.0 + d= 0,ls= .0,diis 3 -225.4104208275 -9.34D-06 1.96D-04 5.81D-05 180.4 + d= 0,ls= .0,diis 4 -225.4104433964 -2.26D-05 1.94D-05 4.40D-06 181.7 + d= 0,ls= .0,diis 5 -225.4104434516 -5.52D-08 2.41D-06 3.23D-08 183.0 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.410443727801 + One electron energy = -452.515327492892 + Coulomb energy = 180.293876051135 + Exchange-Corr. energy = -25.596817601387 + Nuclear repulsion energy = 72.407825315343 + + Total iterative time = 10.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.245872 -.122936 -.122936 .000000 + + 2 2 0 0 -10.454918 -5.227459 -5.227459 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.541651 -37.037096 -37.037096 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.510109 -9.386842 -9.386842 7.263575 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0800 + 2 -18.8887 + 3 -18.8887 + 4 -1.3176 + 5 -1.0430 + 6 -.6799 + 7 -.5691 + 8 -.5387 + 9 -.5302 + 10 -.3236 + 11 -.2782 + 12 -.2641 + 13 -.1884 + 14 .1047 + 15 .1956 + 16 .5728 + 17 .6675 + 18 .6843 + 19 .7078 + 20 .7563 + 21 .8062 + 22 .8442 + + Parallel integral file used 6 records with 0 large values + + step 2 energy -225.41044345 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t9: in-core DFT numeric gradient (NLDA/NLSD) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Becke 1988 Exchange Functional 1.00 + Perdew 1991 Correlation Functional 1.00 non-local + Perdew 1991 LDA Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 185.9 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.4078506214 -2.98D+02 4.33D-04 2.46D-04 188.8 + d=70,ls= .0,diis 2 -225.4078650569 -1.44D-05 2.68D-04 1.18D-04 190.1 + d= 0,ls= .0,diis 3 -225.4078745560 -9.50D-06 1.97D-04 5.86D-05 191.4 + d= 0,ls= .0,diis 4 -225.4078970030 -2.24D-05 1.88D-05 4.26D-06 192.7 + d= 0,ls= .0,diis 5 -225.4078973563 -3.53D-07 2.42D-06 3.37D-08 194.0 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.407897359466 + One electron energy = -453.089461562041 + Coulomb energy = 180.574016788764 + Exchange-Corr. energy = -25.607438990974 + Nuclear repulsion energy = 72.714986404785 + + Total iterative time = 10.2s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.239781 -.119891 -.119891 .000000 + + 2 2 0 0 -10.440402 -5.220201 -5.220201 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.547039 -37.039790 -37.039790 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.519359 -9.240609 -9.240609 6.961859 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.0801 + 2 -18.8884 + 3 -18.8884 + 4 -1.3233 + 5 -1.0493 + 6 -.6770 + 7 -.5724 + 8 -.5409 + 9 -.5306 + 10 -.3246 + 11 -.2798 + 12 -.2610 + 13 -.1856 + 14 .1104 + 15 .2081 + 16 .5710 + 17 .6681 + 18 .6841 + 19 .7072 + 20 .7547 + 21 .8062 + 22 .8435 + + Parallel integral file used 6 records with 0 large values + + step -2 energy -225.40789751 + gradient -.127297 + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .103938 + 2 O .000000 1.961067 .384922 .000000 -.094080 -.051969 + 3 O .000000 -1.961067 .384922 .000000 .094080 -.051969 + + + + Deleting state for dft with suffix numg + ./dft_ozone.movecs + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t10: in-core DFT energy (combination potentials) + --------------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t10: in-core DFT energy (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t7: in-core DFT energy (NLDA/NLSD) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 197.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650687 + Stack Space remaining (MW): 2.95 2948931 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3195097414 -2.98D+02 2.76D-03 1.26D-02 200.0 + d=70,ls= .0,diis 2 -225.3199012825 -3.92D-04 2.05D-03 6.12D-03 201.3 + d= 0,ls= .0,diis 3 -225.3201184232 -2.17D-04 1.49D-03 3.29D-03 202.6 + d= 0,ls= .0,diis 4 -225.3208380663 -7.20D-04 1.10D-04 1.14D-04 204.0 + d= 0,ls= .0,diis 5 -225.3208475822 -9.52D-06 1.36D-05 1.47D-07 205.3 + d= 0,ls= .0,diis 6 -225.3208474742 1.08D-07 1.15D-06 8.73D-09 206.8 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.320847474962 + One electron energy = -452.681225956505 + Coulomb energy = 180.303839915817 + Exchange-Corr. energy = -25.505052681212 + Nuclear repulsion energy = 72.561591246938 + + Total iterative time = 12.1s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.257423 -.128711 -.128711 .000000 + + 2 2 0 0 -10.488974 -5.244487 -5.244487 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.598573 -37.065557 -37.065557 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.521718 -9.316818 -9.316818 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4494 + 2 -19.2504 + 3 -19.2503 + 4 -1.4337 + 5 -1.1442 + 6 -.7661 + 7 -.6358 + 8 -.6146 + 9 -.5986 + 10 -.3676 + 11 -.3446 + 12 -.3265 + 13 -.1632 + 14 .1542 + 15 .2503 + 16 .6083 + 17 .7114 + 18 .7278 + 19 .7597 + 20 .8049 + 21 .8545 + 22 .8987 + + Parallel integral file used 6 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) + -------------------------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.320847474958 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + + + NWCHEM DFTGRAD Module + --------------------- + + + Ozone --- case t11: in-core DFT analytic gradient (combination potentials) + + + + charge = .00 + wavefunction = closed shell + + + Read molecular orbitals from ./dft_ozone.movecs + + Num. Quad. of the Electron Density + integrated electron density: 24.0000709746 + no. of quad. points/center : 3573 + + Shift applied to the XC gradients: + x y z + .0000000E+00 .0000000E+00 .9884832E-04 + + + + ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .073978 + 2 O .000000 1.961067 .384922 .000000 -.064691 -.036989 + 3 O .000000 -1.961067 .384922 .000000 .064691 -.036989 + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + ------------------------------------------------------------------------- + + NWChem Numerical Gradients + -------------------------- + + + No. of totally-symmetric internal modes = 2 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.320847474958 + + Reference energy -225.32084747 + + + Saving state for dft with suffix numg + ./dft_ozone.movecs + + Finite difference step 1.00000D-02 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t10: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 233.2 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.659D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3217019082 -2.98D+02 2.58D-04 1.26D-04 236.2 + d=70,ls= .0,diis 2 -225.3217078143 -5.91D-06 2.14D-04 6.11D-05 237.5 + d= 0,ls= .0,diis 3 -225.3217115871 -3.77D-06 1.52D-04 3.40D-05 238.8 + d= 0,ls= .0,diis 4 -225.3217224059 -1.08D-05 9.56D-06 1.03D-06 240.2 + d= 0,ls= .0,diis 5 -225.3217224980 -9.20D-08 1.65D-06 8.04D-09 241.6 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.321722369358 + One electron energy = -452.281146576790 + Coulomb energy = 180.105559843565 + Exchange-Corr. energy = -25.498848017238 + Nuclear repulsion energy = 72.352712381105 + + Total iterative time = 10.6s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.254552 -.127276 -.127276 .000000 + + 2 2 0 0 -10.496809 -5.248405 -5.248405 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.591296 -37.284188 -37.284188 61.977079 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.527814 -9.319866 -9.319866 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4489 + 2 -19.2511 + 3 -19.2511 + 4 -1.4301 + 5 -1.1423 + 6 -.7667 + 7 -.6339 + 8 -.6135 + 9 -.5986 + 10 -.3677 + 11 -.3451 + 12 -.3267 + 13 -.1645 + 14 .1491 + 15 .2467 + 16 .6084 + 17 .7113 + 18 .7282 + 19 .7600 + 20 .8042 + 21 .8551 + 22 .8983 + + Parallel integral file used 6 records with 0 large values + + step 1 energy -225.32172237 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t10: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 244.7 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3198728676 -2.98D+02 2.60D-04 1.28D-04 247.7 + d=70,ls= .0,diis 2 -225.3198787687 -5.90D-06 2.15D-04 6.18D-05 249.0 + d= 0,ls= .0,diis 3 -225.3198826469 -3.88D-06 1.53D-04 3.44D-05 250.3 + d= 0,ls= .0,diis 4 -225.3198933775 -1.07D-05 9.49D-06 1.01D-06 251.7 + d= 0,ls= .0,diis 5 -225.3198934139 -3.65D-08 1.64D-06 7.83D-09 253.0 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.319893461514 + One electron energy = -453.083259327512 + Coulomb energy = 180.503110778264 + Exchange-Corr. energy = -25.511305883948 + Nuclear repulsion energy = 72.771560971682 + + Total iterative time = 10.7s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.260308 -.130154 -.130154 .000000 + + 2 2 0 0 -10.481094 -5.240547 -5.240547 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.605702 -36.847652 -36.847652 61.089602 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.515571 -9.313744 -9.313744 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4499 + 2 -19.2496 + 3 -19.2496 + 4 -1.4374 + 5 -1.1462 + 6 -.7654 + 7 -.6378 + 8 -.6157 + 9 -.5987 + 10 -.3676 + 11 -.3440 + 12 -.3264 + 13 -.1619 + 14 .1592 + 15 .2540 + 16 .6083 + 17 .7115 + 18 .7275 + 19 .7593 + 20 .8057 + 21 .8538 + 22 .8990 + + Parallel integral file used 6 records with 0 large values + + step -1 energy -225.31989346 + gradient -.091445 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t10: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 256.1 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3216474003 -2.98D+02 3.65D-04 2.55D-04 259.0 + d=70,ls= .0,diis 2 -225.3216608267 -1.34D-05 2.83D-04 1.30D-04 260.3 + d= 0,ls= .0,diis 3 -225.3216703252 -9.50D-06 2.06D-04 6.49D-05 261.7 + d= 0,ls= .0,diis 4 -225.3216943587 -2.40D-05 1.24D-05 1.84D-06 263.0 + d= 0,ls= .0,diis 5 -225.3216946741 -3.15D-07 2.13D-06 2.81D-08 264.4 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.321694565295 + One electron energy = -452.393215013355 + Coulomb energy = 180.162988907697 + Exchange-Corr. energy = -25.499293774980 + Nuclear repulsion energy = 72.407825315343 + + Total iterative time = 10.6s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.260472 -.130236 -.130236 .000000 + + 2 2 0 0 -10.496503 -5.248251 -5.248251 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.595616 -37.064078 -37.064078 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.517233 -9.390404 -9.390404 7.263575 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4494 + 2 -19.2506 + 3 -19.2506 + 4 -1.4308 + 5 -1.1410 + 6 -.7675 + 7 -.6341 + 8 -.6134 + 9 -.5983 + 10 -.3671 + 11 -.3437 + 12 -.3281 + 13 -.1647 + 14 .1512 + 15 .2439 + 16 .6092 + 17 .7111 + 18 .7279 + 19 .7600 + 20 .8057 + 21 .8545 + 22 .8991 + + Parallel integral file used 6 records with 0 large values + + step 2 energy -225.32169443 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t12: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Adiabatic Connection Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + VWN V Correlation Functional 1.00 local + Perdew 1991 Correlation Functional .81 non-local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t10: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 267.6 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3198520848 -2.98D+02 3.68D-04 2.58D-04 270.5 + d=70,ls= .0,diis 2 -225.3198656291 -1.35D-05 2.86D-04 1.32D-04 271.8 + d= 0,ls= .0,diis 3 -225.3198751898 -9.56D-06 2.07D-04 6.57D-05 273.1 + d= 0,ls= .0,diis 4 -225.3198994824 -2.43D-05 1.19D-05 1.68D-06 274.5 + d= 0,ls= .0,diis 5 -225.3198996170 -1.35D-07 2.11D-06 2.86D-08 275.9 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.319899619653 + One electron energy = -452.968423164180 + Coulomb energy = 180.444357699743 + Exchange-Corr. energy = -25.510820560001 + Nuclear repulsion energy = 72.714986404785 + + Total iterative time = 10.6s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.254300 -.127150 -.127150 .000000 + + 2 2 0 0 -10.481439 -5.240720 -5.240720 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.601543 -37.067042 -37.067042 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.526027 -9.243943 -9.243943 6.961859 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4494 + 2 -19.2502 + 3 -19.2501 + 4 -1.4366 + 5 -1.1475 + 6 -.7646 + 7 -.6376 + 8 -.6158 + 9 -.5990 + 10 -.3682 + 11 -.3454 + 12 -.3249 + 13 -.1616 + 14 .1571 + 15 .2567 + 16 .6074 + 17 .7117 + 18 .7277 + 19 .7593 + 20 .8041 + 21 .8545 + 22 .8983 + + Parallel integral file used 6 records with 0 large values + + step -2 energy -225.31989962 + gradient -.089740 + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .073273 + 2 O .000000 1.961067 .384922 .000000 -.064662 -.036636 + 3 O .000000 -1.961067 .384922 .000000 .064662 -.036636 + + + + Deleting state for dft with suffix numg + ./dft_ozone.movecs + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t13: in-core DFT energy (combination potentials) + --------------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t13: in-core DFT energy (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t10: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 279.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650687 + Stack Space remaining (MW): 2.95 2948931 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3972843139 -2.98D+02 1.05D-03 2.84D-03 281.9 + d=70,ls= .0,diis 2 -225.3973511457 -6.68D-05 7.68D-04 1.32D-03 283.2 + d= 0,ls= .0,diis 3 -225.3973956308 -4.45D-05 5.33D-04 6.74D-04 284.5 + d= 0,ls= .0,diis 4 -225.3975021786 -1.07D-04 1.35D-05 8.61D-07 285.8 + d= 0,ls= .0,diis 5 -225.3975022064 -2.77D-08 5.66D-06 4.03D-07 287.2 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.397502295677 + One electron energy = -452.706032555922 + Coulomb energy = 180.334209482964 + Exchange-Corr. energy = -25.587270469657 + Nuclear repulsion energy = 72.561591246938 + + Total iterative time = 10.5s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 b2 32 a2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.258788 -.129394 -.129394 .000000 + + 2 2 0 0 -10.489651 -5.244826 -5.244826 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.626023 -37.079282 -37.079282 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.529694 -9.320806 -9.320806 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4584 + 2 -19.2607 + 3 -19.2607 + 4 -1.4262 + 5 -1.1377 + 6 -.7613 + 7 -.6316 + 8 -.6111 + 9 -.5946 + 10 -.3644 + 11 -.3430 + 12 -.3252 + 13 -.1613 + 14 .1545 + 15 .2502 + 16 .6040 + 17 .7047 + 18 .7205 + 19 .7526 + 20 .7979 + 21 .8497 + 22 .8920 + + Parallel integral file used 6 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) + -------------------------------------------------------------------------- + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.397502257283 + + int_init: cando_txs set to always be F + int_init: cando_txs set to always be F + + + NWCHEM DFTGRAD Module + --------------------- + + + Ozone --- case t14: in-core DFT analytic gradient (combination potentials) + + + + charge = .00 + wavefunction = closed shell + + + Read molecular orbitals from ./dft_ozone.movecs + + Num. Quad. of the Electron Density + integrated electron density: 24.0000709521 + no. of quad. points/center : 3573 + + Shift applied to the XC gradients: + x y z + .0000000E+00 .0000000E+00 .1140556E-03 + + + + ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .084157 + 2 O .000000 1.961067 .384922 .000000 -.074066 -.042079 + 3 O .000000 -1.961067 .384922 .000000 .074066 -.042079 + + + NWCHEM Input Module + ------------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + ------------------------------------------------------------------------- + + NWChem Numerical Gradients + -------------------------- + + + No. of totally-symmetric internal modes = 2 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + + The DFT is already converged + + Total DFT energy = -225.397502257283 + + Reference energy -225.39750226 + + + Saving state for dft with suffix numg + ./dft_ozone.movecs + + Finite difference step 1.00000D-02 + + NWCHEM DFT Module + ----------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t13: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 313.6 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.659D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3984894522 -2.98D+02 2.61D-04 1.26D-04 316.6 + d=70,ls= .0,diis 2 -225.3984953607 -5.91D-06 2.17D-04 6.10D-05 317.8 + d= 0,ls= .0,diis 3 -225.3984991889 -3.83D-06 1.54D-04 3.36D-05 319.1 + d= 0,ls= .0,diis 4 -225.3985099801 -1.08D-05 1.02D-05 1.23D-06 320.4 + d= 0,ls= .0,diis 5 -225.3985097950 1.85D-07 1.76D-06 9.05D-09 321.8 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.398509730567 + One electron energy = -452.306360692902 + Coulomb energy = 180.136385086150 + Exchange-Corr. energy = -25.581246504921 + Nuclear repulsion energy = 72.352712381105 + + Total iterative time = 10.4s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 a2 32 b2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.255833 -.127917 -.127917 .000000 + + 2 2 0 0 -10.497366 -5.248683 -5.248683 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.618639 -37.297859 -37.297859 61.977079 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.535653 -9.323785 -9.323785 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4579 + 2 -19.2614 + 3 -19.2614 + 4 -1.4225 + 5 -1.1357 + 6 -.7620 + 7 -.6297 + 8 -.6100 + 9 -.5944 + 10 -.3644 + 11 -.3435 + 12 -.3253 + 13 -.1625 + 14 .1495 + 15 .2466 + 16 .6041 + 17 .7046 + 18 .7208 + 19 .7530 + 20 .7972 + 21 .8503 + 22 .8917 + + Parallel integral file used 6 records with 0 large values + + step 1 energy -225.39850993 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t13: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 324.8 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3963947917 -2.98D+02 2.64D-04 1.28D-04 327.7 + d=70,ls= .0,diis 2 -225.3964007302 -5.94D-06 2.19D-04 6.16D-05 328.9 + d= 0,ls= .0,diis 3 -225.3964045753 -3.85D-06 1.55D-04 3.47D-05 330.2 + d= 0,ls= .0,diis 4 -225.3964153588 -1.08D-05 9.78D-06 1.03D-06 331.5 + d= 0,ls= .0,diis 5 -225.3964154438 -8.49D-08 1.75D-06 9.38D-09 332.9 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.396415468091 + One electron energy = -453.107767354276 + Coulomb energy = 180.533133217883 + Exchange-Corr. energy = -25.593342303380 + Nuclear repulsion energy = 72.771560971682 + + Total iterative time = 10.3s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 b2 32 a2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.261648 -.130824 -.130824 .000000 + + 2 2 0 0 -10.481891 -5.240945 -5.240945 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.632923 -36.861262 -36.861262 61.089602 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.523718 -9.317818 -9.317818 7.111917 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4590 + 2 -19.2600 + 3 -19.2599 + 4 -1.4298 + 5 -1.1396 + 6 -.7607 + 7 -.6335 + 8 -.6122 + 9 -.5946 + 10 -.3644 + 11 -.3424 + 12 -.3250 + 13 -.1600 + 14 .1596 + 15 .2539 + 16 .6039 + 17 .7049 + 18 .7202 + 19 .7522 + 20 .7987 + 21 .8490 + 22 .8923 + + Parallel integral file used 6 records with 0 large values + + step -1 energy -225.39641537 + gradient -.104728 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t13: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 335.9 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3984270453 -2.98D+02 3.66D-04 2.52D-04 338.8 + d=70,ls= .0,diis 2 -225.3984404268 -1.34D-05 2.83D-04 1.29D-04 340.1 + d= 0,ls= .0,diis 3 -225.3984498401 -9.41D-06 2.06D-04 6.43D-05 341.5 + d= 0,ls= .0,diis 4 -225.3984738653 -2.40D-05 1.33D-05 2.05D-06 342.8 + d= 0,ls= .0,diis 5 -225.3984740324 -1.67D-07 2.26D-06 2.97D-08 344.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.398474035235 + One electron energy = -452.418442873378 + Coulomb energy = 180.193829765180 + Exchange-Corr. energy = -25.581686242380 + Nuclear repulsion energy = 72.407825315343 + + Total iterative time = 10.4s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 b2 32 a2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.261753 -.130876 -.130876 .000000 + + 2 2 0 0 -10.497033 -5.248517 -5.248517 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.622340 -37.077440 -37.077440 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.525400 -9.394488 -9.394488 7.263575 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4584 + 2 -19.2609 + 3 -19.2609 + 4 -1.4232 + 5 -1.1344 + 6 -.7628 + 7 -.6299 + 8 -.6099 + 9 -.5941 + 10 -.3638 + 11 -.3421 + 12 -.3267 + 13 -.1628 + 14 .1516 + 15 .2439 + 16 .6049 + 17 .7044 + 18 .7206 + 19 .7530 + 20 .7987 + 21 .8497 + 22 .8924 + + Parallel integral file used 6 records with 0 large values + + step 2 energy -225.39847404 + NWCHEM DFT Module + ----------------- + + + Ozone --- case t15: in-core DFT numeric gradient (combination potentials) + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 3 + No. of electrons : 24 + Alpha electrons : 12 + Beta electrons : 12 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: on ; symmetry adaption is: on + Maximum number of iterations: 30 + AO basis - number of functions: 45 + number of shells: 18 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + B3LYP Method XC Potential + Hartree-Fock (Exact) Exchange .20 + Slater Exchange Functional .80 local + Becke 1988 Exchange Functional .72 non-local + Lee-Yang-Parr Correlation Functional .81 + VWN I RPA Correlation Functional .19 local + WARNING: Sum of nonlocal correlation is 0.810000000000000053 + Sum of components do not equal unity or 0. + WARNING: Sum of nonlocal exchange is 0.919999999999999929 + Sum of components do not equal unity or 0. + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 129 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping(70%) Levelshifting( .5) DIIS + --------------- ------------------- --------------- + dE on: start ASAP start + dE off: 2 iters 30 iters 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + Skipping linear dependence check. + + Read molecular orbitals from ./dft_ozone.movecs + + + Loading old vectors from job with title : + +Ozone --- case t13: in-core DFT energy (combination potentials) + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 + + Time prior to 1st pass: 347.0 + + Integral file = /scratch/dft_ozone.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 5 Max. records in file = 9863 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 8.925D+03 #integrals = 1.660D+05 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.65 8650674 + Stack Space remaining (MW): 2.95 2948766 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d=70,ls= .0,diis 1 -225.3963832749 -2.98D+02 3.67D-04 2.56D-04 349.9 + d=70,ls= .0,diis 2 -225.3963967837 -1.35D-05 2.86D-04 1.30D-04 351.2 + d= 0,ls= .0,diis 3 -225.3964063243 -9.54D-06 2.07D-04 6.50D-05 352.5 + d= 0,ls= .0,diis 4 -225.3964305127 -2.42D-05 1.06D-05 1.24D-06 353.8 + d= 0,ls= .0,diis 5 -225.3964306095 -9.68D-08 2.46D-06 4.63D-08 355.1 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + Constructing final total energies. + + + + Total DFT energy = -225.396430613601 + One electron energy = -452.992922871176 + Coulomb energy = 180.474370103880 + Exchange-Corr. energy = -25.592864251090 + Nuclear repulsion energy = 72.714986404785 + + Total iterative time = 10.3s + + + + Symmetry analysis of molecular orbitals - alpha + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1 2 a2 3 b1 4 b2 + + Orbital symmetries: + + 1 a1 2 b2 3 a1 4 a1 5 b2 + 6 a1 7 b1 8 a1 9 b2 10 a2 + 11 b2 12 a1 13 b1 14 a1 15 b2 + 16 a1 17 b2 18 a1 19 b1 20 a1 + 21 b2 22 a2 23 a1 24 b1 25 b2 + 26 b2 27 a1 28 a2 29 b1 30 a1 + 31 b2 32 a2 33 b1 34 a1 35 b2 + 36 a1 37 b1 38 b2 39 a1 40 a2 + 41 b2 42 a1 43 a1 44 b2 45 a1 + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -12.000000 -12.000000 24.000000 + + 1 1 0 0 .000000 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 .000000 + 1 0 0 1 -.255638 -.127819 -.127819 .000000 + + 2 2 0 0 -10.482262 -5.241131 -5.241131 .000000 + 2 1 1 0 .000000 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 .000000 + 2 0 2 0 -12.629375 -37.080958 -37.080958 61.532540 + 2 0 1 1 .000000 .000000 .000000 .000000 + 2 0 0 2 -11.533848 -9.247854 -9.247854 6.961859 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -19.4585 + 2 -19.2605 + 3 -19.2605 + 4 -1.4291 + 5 -1.1409 + 6 -.7599 + 7 -.6333 + 8 -.6123 + 9 -.5949 + 10 -.3649 + 11 -.3438 + 12 -.3236 + 13 -.1597 + 14 .1574 + 15 .2566 + 16 .6031 + 17 .7051 + 18 .7203 + 19 .7523 + 20 .7971 + 21 .8497 + 22 .8916 + + Parallel integral file used 6 records with 0 large values + + step -2 energy -225.39643057 + gradient -.102173 + + + DFT ENERGY GRADIENTS + + atom coordinates gradient + x y z x y z + 1 O .000000 .000000 -.769844 .000000 .000000 .083424 + 2 O .000000 1.961067 .384922 .000000 -.074054 -.041712 + 3 O .000000 -1.961067 .384922 .000000 .074054 -.041712 + + + + Deleting state for dft with suffix numg + ./dft_ozone.movecs + + + + 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: 2257 2257 1.48e+05 3.88e+04 1.22e+05 5 0 0 +bytes total: 1.88e+08 6.08e+07 1.51e+08 4.80e+02 0.00e+00 0.00e+00 +bytes remote: 9.74e+06 1.28e+07 6.49e+06 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 421200 bytes +Number of requests serviced: 301837 + +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 25 33 + current total bytes 0 0 + maximum total bytes 1734996 3692788 + maximum total K-bytes 1735 3693 + maximum total M-bytes 2 4 + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 357.7s wall: 369.3s diff --git a/QA/tests/dft_siosi3/MPP b/QA/tests/dft_siosi3/MPP new file mode 100644 index 0000000000..a4a031ecde --- /dev/null +++ b/QA/tests/dft_siosi3/MPP @@ -0,0 +1 @@ +NPROC 64 diff --git a/QA/tests/dft_siosi3/dft_siosi3.nw b/QA/tests/dft_siosi3/dft_siosi3.nw new file mode 100644 index 0000000000..4b1bacebcb --- /dev/null +++ b/QA/tests/dft_siosi3/dft_siosi3.nw @@ -0,0 +1,174 @@ +title; siosi3 + +permanent_dir /piofs/d3h449/siosi3/n64 +scratch_dir /scratch + +start siosi3_64 + +#memory global 16 mb stack 32 mb heap 16 mb + +geometry units au +O 0.000000 0.000000 0.000000 +Si 3.014576 0.000000 0.000000 +Si -2.508676 -1.669137 0.090355 +O 3.981166 -1.323122 -2.508935 +O 3.870273 2.910825 0.000000 +O 4.041116 -1.465033 2.376888 +O -2.655663 -3.328781 -2.400368 +O -2.480544 -3.435889 2.483573 +O -4.832471 0.280842 0.142363 +Si 5.637169 -3.319181 -4.029830 +Si 5.930953 4.953101 0.791790 +Si 5.468246 -2.250324 4.885188 +Si -7.654391 0.847590 1.014023 +Si -3.158194 -4.857247 5.026302 +Si -2.974151 -5.921535 -3.888964 +H 5.270061 -6.079998 -2.949279 +H 8.494671 -2.562004 -3.822741 +H 4.688562 -3.250915 -6.887353 +H 4.114112 -1.013523 7.254688 +H 5.390639 -5.229699 5.239395 +H 8.311107 -1.375146 4.719652 +H 5.236878 7.507709 -0.616368 +H 5.938739 5.355645 3.732678 +H 8.621652 4.058320 -0.087848 +H -1.107625 -8.007345 -2.844945 +H -5.765149 -6.871347 -3.589463 +H -2.308182 -5.365343 -6.772894 +H -2.645080 -3.056162 7.365261 +H -1.433339 -7.291917 5.351028 +H -6.013502 -5.704069 4.953988 +H -8.533456 3.346292 -0.391100 +H -7.795607 1.205101 3.957357 +H -9.424475 -1.395251 0.207369 +end + +dft + noio + convergence nolevelshifting nodamping + print "dft timings" +end + +basis "ao basis" cartesian +O s # deMon-OXYGEN (621/41/1*) + 5222.9020000000 -0.0019363720 + 782.5399000000 -0.0148506700 + 177.2674000000 -0.0733187000 + 49.5166900000 -0.2451162000 + 15.6664400000 -0.4802847000 + 5.1793600000 -0.3359427000 +O s + 10.6014400000 0.0788058200 + 0.9423171000 -0.5676952000 +O s + 0.2774746000 1.0000000000 +O p + 33.4241300000 0.0175603300 + 7.6221710000 0.1076300000 + 2.2382090000 0.3235255000 + 0.6867300000 0.4832229000 +O p + 0.1938135000 1.0000000000 +O d + 0.8000000000 1.0000000000 +Si s # Si + 17268.5800000000 -0.0017973950 + 2586.6510000000 -0.0137970400 + 585.6364000000 -0.0687807200 + 163.7736000000 -0.2352508000 + 52.2670300000 -0.4766194000 + 17.5416800000 -0.3507726000 +Si s + 35.1241400000 0.0902137000 + 3.5654230000 -0.5722548000 + 1.2591470000 -0.5045537000 +Si s + 1.9470140000 -0.1508352000 + 0.2367573000 0.6745594000 +Si s + 0.0858966400 1.0000000000 +Si p + 159.6817000000 -0.0123932000 + 37.2581700000 -0.0850800400 + 11.4382500000 -0.2905513000 + 3.8278340000 -0.4985588000 + 1.2679000000 -0.3325624000 +Si p + 0.5344095000 -0.2264369000 + 0.1829031000 -0.5553035000 +Si p + 0.0617872600 1.0000000000 +Si d + 0.4500000000 1.0000000000 +H s # deMon-HYDROGEN (41/1*) + 50.9991800000 0.0096604760 + 7.4832180000 0.0737288600 + 1.7774680000 0.2958581000 + 0.5193295000 0.7159053000 +H s + 0.1541100000 1.0000000000 +H p + 0.7500000000 1.0000000000 +end + +basis "cd basis" cartesian +O s # deMon-OXYGEN (4,3) + 2000.00000000 1.0000000000 +O s + 400.00000000 1.0000000000 +O s + 100.00000000 1.0000000000 +O s + 25.00000000 1.0000000000 +O sp + 7.80000000 1.0000000000 1.0000000000 +O sp + 1.56000000 1.0000000000 1.0000000000 +O sp + 0.39000000 1.0000000000 1.0000000000 +O d + 7.80000000 1.0000000000 +O d + 1.56000000 1.0000000000 +O d + 0.39000000 1.0000000000 +Si s # deMon-SILICON (5,4) + 9830.00000000 1.0000000000 +Si s + 1966.00000000 1.0000000000 +Si s + 492.00000000 1.0000000000 +Si s + 123.00000000 1.0000000000 +Si s + 30.72000000 1.0000000000 +Si sp + 9.60000000 1.0000000000 1.0000000000 +Si sp + 1.92000000 1.0000000000 1.0000000000 +Si sp + 0.48000000 1.0000000000 1.0000000000 +Si sp + 0.12000000 1.0000000000 1.0000000000 +Si d + 9.60000000 1.0000000000 +Si d + 1.92000000 1.0000000000 +Si d + 0.48000000 1.0000000000 +Si d + 0.12000000 1.0000000000 +H s # deMon-HYDROGEN (3,1) + 45.00000000 1.0000000000 +H s + 7.50000000 1.0000000000 +H s + 0.30000000 1.0000000000 +H sp + 1.50000000 1.0000000000 1.0000000000 +H d + 1.50000000 1.0000000000 +end + +task dft + diff --git a/QA/tests/dft_siosi3/dft_siosi3.out b/QA/tests/dft_siosi3/dft_siosi3.out new file mode 100644 index 0000000000..b87aa20339 --- /dev/null +++ b/QA/tests/dft_siosi3/dft_siosi3.out @@ -0,0 +1,1047 @@ +TERM=dumb +SHELL=/usr/bin/csh +HOME=/u/d3h449 +LOGNAME=d3h449 +PATH=.:/u/d3h449/bin:/usr/local/bin:/usr/lpp/LoadL/nfs/bin:/usr/bin:/etc:/usr/sbin:/usr/ucb:/usr/bin/X11:/sbin:/usr/lpp/ssp/bin:/usr/lpp/ssp/kerberos/bin:/usr/afsws/bin +TZ=PST8PDT +LANG=En_US +LOCPATH=/usr/lib/nls/loc +NLSPATH=/usr/lib/nls/msg/%L/%N:/usr/lib/nls/msg/%L/%N.cat +LC__FASTMSG=true +ODMDIR=/etc/objrepos +AUTHSTATE=compat +USER=d3h449 +MANPATH=.:/usr/man:/source/local/man:/u/khoros/man +LOGIN=d3h449 +NWCHEM_TOP=/u/d3h449/nwchem +NWCHEM_TARGET=SP1 +MAKEHOSTS=et0101 et0201 et0301 et0401 et0501 et0601 et0701 et0801 et0901 et1001 et1101 et1201 et1301 et1501 et1601 +MAKESERV=/u/d3h449/bin/makeserver +MPATH=.:/usr/man:/source/local/man:/u/khoros/man +WORKSHOP=/source/local/etc/httpd/htdocs/training/workshop +WWW_HOME=/source/local/etc/httpd/htdocs/mhpcc.html +NNTPSERVER=makapu.mhpcc.edu +SP_NAME=ce0ws1-atm.nwmpp1.emsl.pnl.gov +TARGET=SP1 +MPI_LOC=/s/pd/msg_pass/mpich +MP_INFOLEVEL=1 +MP_EUILIB=us +MP_RESD=YES +MP_EUIDEVICE=css0 +MP_CSS_INTERRUPT=YES +MP_STDINMODE=0 +MP_PULSE=0 +MP_SINGLE_THREAD=yes +PWD=/u/d3h449/examples/siosi +LOADLBATCH=yes +LOADL_ACTIVE=1.3.0.+ +LOADL_STEP_ID=sw1411.nwmpp1.emsl.pnl.gov.315.0 +LOADL_JOB_NAME=sw1411.nwmpp1.emsl.pnl.gov.315 +LOADL_STEP_NAME=0 +LOADL_STEP_OWNER=d3h449 +LOADL_STEP_COMMAND=/u/d3h449/examples/siosi/siosi3_64.job +LOADL_STEP_ARGS= +LOADL_STEP_IN=/dev/null +LOADL_STEP_OUT=/u/d3h449/examples/siosi/siosi3_64.out +LOADL_STEP_ERR=/u/d3h449/examples/siosi/siosi3_64.err +LOADL_STEP_INITDIR=/u/d3h449/examples/siosi +LOADL_STEP_CLASS=mss_large +LOADL_STEP_ACCT= +LOADL_STEP_GROUP=d3h449 +LOADL_STEP_TYPE=PARALLEL +LOADL_STARTD_PORT=9611 +LOADL_STEP_NICE=0 +LOADL_PROCESSOR_LIST=sw0608.nwmpp1.emsl.pnl.gov sw0914.nwmpp1.emsl.pnl.gov sw1002.nwmpp1.emsl.pnl.gov sw1313.nwmpp1.emsl.pnl.gov sw0316.nwmpp1.emsl.pnl.gov sw0509.nwmpp1.emsl.pnl.gov sw0215.nwmpp1.emsl.pnl.gov sw0410.nwmpp1.emsl.pnl.gov sw1310.nwmpp1.emsl.pnl.gov sw1202.nwmpp1.emsl.pnl.gov sw0309.nwmpp1.emsl.pnl.gov sw0808.nwmpp1.emsl.pnl.gov sw0816.nwmpp1.emsl.pnl.gov sw0515.nwmpp1.emsl.pnl.gov sw1316.nwmpp1.emsl.pnl.gov sw1006.nwmpp1.emsl.pnl.gov sw2912.nwmpp1.emsl.pnl.gov sw0313.nwmpp1.emsl.pnl.gov sw1903.nwmpp1.emsl.pnl.gov sw2410.nwmpp1.emsl.pnl.gov sw0307.nwmpp1.emsl.pnl.gov sw1008.nwmpp1.emsl.pnl.gov sw2709.nwmpp1.emsl.pnl.gov sw3104.nwmpp1.emsl.pnl.gov sw0505.nwmpp1.emsl.pnl.gov sw0403.nwmpp1.emsl.pnl.gov sw0607.nwmpp1.emsl.pnl.gov sw1015.nwmpp1.emsl.pnl.gov sw0109.nwmpp1.emsl.pnl.gov sw0503.nwmpp1.emsl.pnl.gov sw2415.nwmpp1.emsl.pnl.gov sw1607.nwmpp1.emsl.pnl.gov sw2209.nwmpp1.emsl.pnl.gov sw0616.nwmpp1.emsl.pnl.gov sw0716.nwmpp1.emsl.pnl.gov sw0406.nwmpp1.emsl.pnl.gov sw0910.nwmpp1.emsl.pnl.gov sw2916.nwmpp1.emsl.pnl.gov sw0702.nwmpp1.emsl.pnl.gov sw1111.nwmpp1.emsl.pnl.gov sw1003.nwmpp1.emsl.pnl.gov sw1016.nwmpp1.emsl.pnl.gov sw0605.nwmpp1.emsl.pnl.gov sw2109.nwmpp1.emsl.pnl.gov sw0614.nwmpp1.emsl.pnl.gov sw2106.nwmpp1.emsl.pnl.gov sw0103.nwmpp1.emsl.pnl.gov sw0502.nwmpp1.emsl.pnl.gov sw0510.nwmpp1.emsl.pnl.gov sw0810.nwmpp1.emsl.pnl.gov sw0114.nwmpp1.emsl.pnl.gov sw1112.nwmpp1.emsl.pnl.gov sw1602.nwmpp1.emsl.pnl.gov sw1703.nwmpp1.emsl.pnl.gov sw2211.nwmpp1.emsl.pnl.gov sw2716.nwmpp1.emsl.pnl.gov sw0714.nwmpp1.emsl.pnl.gov sw2712.nwmpp1.emsl.pnl.gov sw0905.nwmpp1.emsl.pnl.gov sw0909.nwmpp1.emsl.pnl.gov sw2404.nwmpp1.emsl.pnl.gov sw2907.nwmpp1.emsl.pnl.gov sw2802.nwmpp1.emsl.pnl.gov sw0511.nwmpp1.emsl.pnl.gov +/scratch +Mon Apr 28 03:40:29 PDT 1997 + +Processor list + +sw0608 +sw0914 +sw1002 +sw1313 +sw0316 +sw0509 +sw0215 +sw0410 +sw1310 +sw1202 +sw0309 +sw0808 +sw0816 +sw0515 +sw1316 +sw1006 +sw2912 +sw0313 +sw1903 +sw2410 +sw0307 +sw1008 +sw2709 +sw3104 +sw0505 +sw0403 +sw0607 +sw1015 +sw0109 +sw0503 +sw2415 +sw1607 +sw2209 +sw0616 +sw0716 +sw0406 +sw0910 +sw2916 +sw0702 +sw1111 +sw1003 +sw1016 +sw0605 +sw2109 +sw0614 +sw2106 +sw0103 +sw0502 +sw0510 +sw0810 +sw0114 +sw1112 +sw1602 +sw1703 +sw2211 +sw2716 +sw0714 +sw2712 +sw0905 +sw0909 +sw2404 +sw2907 +sw2802 +sw0511 + + +Mon Apr 28 03:40:29 PDT 1997 + Broadcast /u/d3h449/nwchem/bin/SP1/nwchem to /scratch/nwchem.11252 ... OK +Mon Apr 28 03:40:43 PDT 1997 + + argument 1 = /u/d3h449/examples/siosi/siosi3_64.nw + + + + + Northwest Computational Chemistry Package (NWChem) 2.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = et0608.nwmpp1.emsl.pnl.gov + program = /scratch/nwchem.11252 + date = Mon Apr 28 03:41:10 1997 + + compiled = Sun Apr 27 09:51:04 PDT 1997 + source = /u/d3h449/nwchem + input = /u/d3h449/examples/siosi/siosi3_64.nw + prefix = siosi3_64. + data base = /piofs/d3h449/siosi3/n64/siosi3_64.db + status = startup + nproc = 64 + + + Memory information + ------------------ + + heap = 8847361 doubles + stack = 2949121 doubles + global = 11796491 doubles (allocated from within heap+stack) + total = 11796482 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = /piofs/d3h449/siosi3/n64 + 0 scratch = /scratch + + + + NWCHEM Input Module + ------------------- + + + siosi3 + ------ + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 O 8.0000 -.42477672 1.38523214 -.37640693 + 2 Si 14.0000 2.58979928 1.38523214 -.37640693 + 3 Si 14.0000 -2.93345272 -.28390486 -.28605193 + 4 O 8.0000 3.55638928 .06211014 -2.88534193 + 5 O 8.0000 3.44549628 4.29605714 -.37640693 + 6 O 8.0000 3.61633928 -.07980086 2.00048107 + 7 O 8.0000 -3.08043972 -1.94354886 -2.77677493 + 8 O 8.0000 -2.90532072 -2.05065686 2.10716607 + 9 O 8.0000 -5.25724772 1.66607414 -.23404393 + 10 Si 14.0000 5.21239228 -1.93394886 -4.40623693 + 11 Si 14.0000 5.50617628 6.33833314 .41538307 + 12 Si 14.0000 5.04346928 -.86509186 4.50878107 + 13 Si 14.0000 -8.07916772 2.23282214 .63761607 + 14 Si 14.0000 -3.58297072 -3.47201486 4.64989507 + 15 Si 14.0000 -3.39892772 -4.53630286 -4.26537093 + 16 H 1.0000 4.84528428 -4.69476586 -3.32568593 + 17 H 1.0000 8.06989428 -1.17677186 -4.19914793 + 18 H 1.0000 4.26378528 -1.86568286 -7.26375993 + 19 H 1.0000 3.68933528 .37170914 6.87828107 + 20 H 1.0000 4.96586228 -3.84446686 4.86298807 + 21 H 1.0000 7.88633028 .01008614 4.34324507 + 22 H 1.0000 4.81210128 8.89294114 -.99277493 + 23 H 1.0000 5.51396228 6.74087714 3.35627107 + 24 H 1.0000 8.19687528 5.44355214 -.46425493 + 25 H 1.0000 -1.53240172 -6.62211286 -3.22135193 + 26 H 1.0000 -6.18992572 -5.48611486 -3.96586993 + 27 H 1.0000 -2.73295872 -3.98011086 -7.14930093 + 28 H 1.0000 -3.06985672 -1.67092986 6.98885407 + 29 H 1.0000 -1.85811572 -5.90668486 4.97462107 + 30 H 1.0000 -6.43827872 -4.31883686 4.57758107 + 31 H 1.0000 -8.95823272 4.73152414 -.76750693 + 32 H 1.0000 -8.22038372 2.59033314 3.58095007 + 33 H 1.0000 -9.84925172 -.01001886 -.16903793 + + Atomic Mass + ----------- + + O 15.994910 + Si 27.976930 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 2313.2423767734 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + .0000000000 .0000000000 .0000000000 + + Basis "ao basis" -> "" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 5222.902000 -.001936 + 1 S 782.539900 -.014851 + 1 S 177.267400 -.073319 + 1 S 49.516690 -.245116 + 1 S 15.666440 -.480285 + 1 S 5.179360 -.335943 + + 2 S 10.601440 .078806 + 2 S .942317 -.567695 + + 3 S .277475 1.000000 + + 4 P 33.424130 .017560 + 4 P 7.622171 .107630 + 4 P 2.238209 .323526 + 4 P .686730 .483223 + + 5 P .193813 1.000000 + + 6 D .800000 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 17268.580000 -.001797 + 1 S 2586.651000 -.013797 + 1 S 585.636400 -.068781 + 1 S 163.773600 -.235251 + 1 S 52.267030 -.476619 + 1 S 17.541680 -.350773 + + 2 S 35.124140 .090214 + 2 S 3.565423 -.572255 + 2 S 1.259147 -.504554 + + 3 S 1.947014 -.150835 + 3 S .236757 .674559 + + 4 S .085897 1.000000 + + 5 P 159.681700 -.012393 + 5 P 37.258170 -.085080 + 5 P 11.438250 -.290551 + 5 P 3.827834 -.498559 + 5 P 1.267900 -.332562 + + 6 P .534409 -.226437 + 6 P .182903 -.555304 + + 7 P .061787 1.000000 + + 8 D .450000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 50.999180 .009660 + 1 S 7.483218 .073729 + 1 S 1.777468 .295858 + 1 S .519329 .715905 + + 2 S .154110 1.000000 + + 3 P .750000 1.000000 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O user specified 6 15 3s2p1d + Si user specified 8 19 4s3p1d + H user specified 3 5 2s1p + + + Basis "cd basis" -> "" (cartesian) + ----- + O (Oxygen) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 2000.000000 1.000000 + + 2 S 400.000000 1.000000 + + 3 S 100.000000 1.000000 + + 4 S 25.000000 1.000000 + + 5 S 7.800000 1.000000 + + 6 P 7.800000 1.000000 + + 7 S 1.560000 1.000000 + + 8 P 1.560000 1.000000 + + 9 S .390000 1.000000 + + 10 P .390000 1.000000 + + 11 D 7.800000 1.000000 + + 12 D 1.560000 1.000000 + + 13 D .390000 1.000000 + + Si (Silicon) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 9830.000000 1.000000 + + 2 S 1966.000000 1.000000 + + 3 S 492.000000 1.000000 + + 4 S 123.000000 1.000000 + + 5 S 30.720000 1.000000 + + 6 S 9.600000 1.000000 + + 7 P 9.600000 1.000000 + + 8 S 1.920000 1.000000 + + 9 P 1.920000 1.000000 + + 10 S .480000 1.000000 + + 11 P .480000 1.000000 + + 12 S .120000 1.000000 + + 13 P .120000 1.000000 + + 14 D 9.600000 1.000000 + + 15 D 1.920000 1.000000 + + 16 D .480000 1.000000 + + 17 D .120000 1.000000 + + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 45.000000 1.000000 + + 2 S 7.500000 1.000000 + + 3 S .300000 1.000000 + + 4 S 1.500000 1.000000 + + 5 P 1.500000 1.000000 + + 6 D 1.500000 1.000000 + + + + Summary of "cd basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + O user specified 13 34 7s3p3d + Si user specified 17 45 9s4p4d + H user specified 6 13 4s1p1d + + + NWCHEM DFT Module + ----------------- + + + siosi3 + + + + General Information + ------------------- + SCF calculation type: DFT + Wavefunction type: closed shell. + No. of atoms : 33 + No. of electrons : 186 + Alpha electrons : 93 + Beta electrons : 93 + Charge : 0 + Spin multiplicity: 1 + Use of symmetry is: off; symmetry adaption is: off + Maximum number of iterations: 30 + AO basis - number of functions: 347 + number of shells: 160 + A Charge density fitting basis will be used. + CD basis - number of functions: 832 + number of shells: 335 + Convergence on energy requested: .10D-05 + Convergence on density requested: .10D-03 + Convergence on gradient requested: .10D-02 + + XC Information + -------------- + Slater Exchange Functional 1.00 local + VWN V Correlation Functional 1.00 local + + Grid Information + ---------------- + Grid used for XC integration: medium + Radial quadrature: Euler-MacLaurin, + Angular quadrature: Gauss-Legendre, with + 50 radial points, 10 theta points, and 20 phi points. + Number of quadrature shells: 1439 + Spatial weights used: Becke. + + Convergence Information + ----------------------- + Convergence aids based upon iterative change in + total energy or number of iterations. + Levelshifting, if invoked, occurs when the + HOMO/LUMO gap drops below (HL_TOL): .50D-01 + DIIS, if invoked, will attempt to extrapolate + using up to (NFOCK): 10 stored Fock matrices. + + Damping( 0%) Levelshifting( .0) DIIS + --------------- ------------------- --------------- + dE on: N/A N/A start + dE off: N/A N/A 30 iters + + + Screening Tolerance Information + ------------------------------- + Density screening/tol_rho: .10D-14 + AO Gaussian exp screening on grid/accAOfunc: 20 + CD Gaussian exp screening on grid/accCoul: 12 + Schwarz screening/accCoul: .10D-11 + XC Gaussian exp screening on grid/accXCfunc: 20 + Max radial quadrature (shell size)/accQrad: .40D+02 + Spatial weight screening/radius: .16D+02 + + int_init: cando_txs set to always be F + + + <<<<<< Before call to DFT_SCF. >>>>>> + <<<<<< date: Apr 28 time: 03:41:23 >>>>>> + + + + <<<<<< Before 3c-2e initialize. >>>>>> + <<<<<< date: Apr 28 time: 03:41:23 >>>>>> + + + 3 Center 2 Electron Integral Information + ---------------------------------------- + Maximum number of 3-center 2e- integrals is: 100180288. + This is reduced with Schwarz screening to: 39782080. + Incore requires a per proc buffer size of: 652571. + The minimum integral buffer size is: 29952. + Minimum dble words available (all nodes) is: 11755528 + This is reduced (for later use) to: 10728010 + Suggested buffer size is: 652571 + + .653 MW buffer allocated for incore 3-center + 2e- integral storage on stack. + The percent of 3c 2e- integrals held in-core is: 100.00 + + + + <<<<<< Before call to DFT_INIT. >>>>>> + <<<<<< date: Apr 28 time: 03:41:28 >>>>>> + + movecs_read_header: failed to open /piofs/d3h449/siosi3/n64/siosi3_64.movecs + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -2842.55896057 + + + <<<<<< Before SCF iter loop. >>>>>> + <<<<<< date: Apr 28 time: 03:41:28 >>>>>> + + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:41:28 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:41:29 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:41:29 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:41:38 >>>>>> + + + Memory utilization after 1st SCF pass: + Heap Space remaining (MW): 8.77 8771404 + Stack Space remaining (MW): 2.30 2295229 + + convergence iter energy DeltaE RMS-Dens Diis-err time + ---------------- ----- ----------------- --------- --------- --------- ------ + d= 0,ls= .0,diis 1 -2842.8839048215 -5.16D+03 1.83D-02 1.76D+02 26.0 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:41:41 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:41:41 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:41:41 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:41:51 >>>>>> + + d= 0,ls= .0,diis 2 -2840.0766018065 2.81D+00 1.20D-02 6.66D+00 38.6 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:41:54 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:41:54 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:41:54 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:42:04 >>>>>> + + d= 0,ls= .0,diis 3 -2838.1018509160 1.97D+00 8.96D-03 2.69D+01 51.5 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:42:07 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:42:07 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:42:07 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:42:17 >>>>>> + + d= 0,ls= .0,diis 4 -2840.7024418921 -2.60D+00 1.48D-03 1.32D-01 64.3 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:42:20 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:42:20 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:42:21 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:42:30 >>>>>> + + d= 0,ls= .0,diis 5 -2840.7179247331 -1.55D-02 4.30D-04 4.67D-02 77.1 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:42:33 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:42:34 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:42:34 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:42:43 >>>>>> + + d= 0,ls= .0,diis 6 -2840.7217069850 -3.78D-03 1.97D-04 9.03D-03 90.1 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:42:46 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:42:47 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:42:47 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:42:56 >>>>>> + + d= 0,ls= .0,diis 7 -2840.7226732173 -9.66D-04 3.45D-05 2.09D-04 102.9 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:43:00 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:43:00 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:43:00 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:43:09 >>>>>> + + d= 0,ls= .0,diis 8 -2840.7226924176 -1.92D-05 8.29D-06 8.52D-06 115.7 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:43:13 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:43:13 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:43:13 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:43:24 >>>>>> + + d= 0,ls= .0,diis 9 -2840.7226978778 -5.46D-06 3.04D-06 3.48D-06 130.6 + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:43:28 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:43:28 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:43:28 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:43:40 >>>>>> + + d= 0,ls= .0,diis 10 -2840.7226981844 -3.07D-07 1.17D-06 1.58D-07 145.7 + + Done. Constructing final Fock matrix, orbitals and orbital energies. + + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:43:43 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:43:44 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:43:44 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:43:55 >>>>>> + + + Constructing final total energies. + + + + <<<<<< Before call to FITCD. >>>>>> + <<<<<< date: Apr 28 time: 03:43:58 >>>>>> + + + + <<<<<< Before call to GETVCOUL. >>>>>> + <<<<<< date: Apr 28 time: 03:43:58 >>>>>> + + + + <<<<<< Before call to GETVXC. >>>>>> + <<<<<< date: Apr 28 time: 03:43:58 >>>>>> + + + + <<<<<< End of parallel region. >>>>>> + <<<<<< date: Apr 28 time: 03:44:09 >>>>>> + + + + Total DFT energy = -2840.722698206168 + One electron energy = -8561.210913741796 + Coulomb energy = 3628.172451575656 + Exchange-Corr. energy = -220.926612813429 + Nuclear repulsion energy = 2313.242376773401 + + Time for solution = 157.8s + + + + Multipole analysis of the density + --------------------------------- + + L x y z total alpha beta nuclear + - - - - ----- ----- ---- ------- + 0 0 0 0 .000000 -93.000000 -93.000000 186.000000 + + 1 1 0 0 .149194 .074597 .074597 .000000 + 1 0 1 0 -.472335 -.236168 -.236168 .000000 + 1 0 0 1 .393953 .196977 .196977 .000000 + + 2 2 0 0 -108.745159 -2040.695345 -2040.695345 3972.645531 + 2 1 1 0 1.242690 -362.606871 -362.606871 726.456432 + 2 1 0 1 -.495385 49.145248 49.145248 -98.785882 + 2 0 2 0 -112.394710 -956.339167 -956.339167 1800.283624 + 2 0 1 1 1.456606 -95.017400 -95.017400 191.491406 + 2 0 0 2 -111.738839 -902.137767 -902.137767 1692.536694 + + Final alpha eigenvalues + (all occupied plus 10 virtual) + ------------------------------ + + 1 + 1 -65.2156 + 2 -65.2156 + 3 -65.1810 + 4 -65.1810 + 5 -65.1765 + 6 -65.1765 + 7 -65.1737 + 8 -65.1737 + 9 -18.6287 + 10 -18.6287 + 11 -18.6202 + 12 -18.6202 + 13 -18.6191 + 14 -18.6191 + 15 -18.6173 + 16 -5.0996 + 17 -5.0996 + 18 -5.0652 + 19 -5.0652 + 20 -5.0605 + 21 -5.0605 + 22 -5.0580 + 23 -5.0580 + 24 -3.5420 + 25 -3.5420 + 26 -3.5415 + 27 -3.5415 + 28 -3.5411 + 29 -3.5411 + 30 -3.5092 + 31 -3.5092 + 32 -3.5057 + 33 -3.5057 + 34 -3.5056 + 35 -3.5056 + 36 -3.5045 + 37 -3.5045 + 38 -3.5019 + 39 -3.5019 + 40 -3.5012 + 41 -3.5012 + 42 -3.5010 + 43 -3.5010 + 44 -3.4986 + 45 -3.4986 + 46 -3.4986 + 47 -3.4986 + 48 -.9739 + 49 -.9598 + 50 -.9283 + 51 -.9264 + 52 -.9205 + 53 -.9199 + 54 -.9117 + 55 -.6102 + 56 -.5832 + 57 -.5434 + 58 -.5415 + 59 -.5283 + 60 -.5265 + 61 -.4883 + 62 -.4285 + 63 -.4267 + 64 -.4203 + 65 -.4166 + 66 -.4135 + 67 -.4104 + 68 -.3952 + 69 -.3841 + 70 -.3808 + 71 -.3803 + 72 -.3764 + 73 -.3709 + 74 -.3692 + 75 -.3680 + 76 -.3559 + 77 -.3524 + 78 -.3447 + 79 -.3433 + 80 -.3266 + 81 -.3236 + 82 -.2902 + 83 -.2880 + 84 -.2880 + 85 -.2855 + 86 -.2847 + 87 -.2818 + 88 -.2759 + 89 -.2724 + 90 -.2720 + 91 -.2705 + 92 -.2683 + 93 -.2674 + 94 -.0518 + 95 -.0355 + 96 -.0180 + 97 -.0120 + 98 -.0081 + 99 -.0062 + 100 .0160 + 101 .0192 + 102 .0208 + 103 .0215 + + + 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: 149 149 7.68e+04 1154 1.14e+05 0 0 0 +bytes total: 1.19e+08 8.36e+06 1.30e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 1.11e+08 5.57e+06 1.24e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 890584 bytes +Number of requests serviced: 242945 + +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 27 27 + current total bytes 0 0 + maximum total bytes 909868 8928084 + maximum total K-bytes 910 8929 + maximum total M-bytes 1 9 + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 171.7s wall: 205.0s +1.2u 0.4s 3:49 0% 118+408k 0+0io 79pf+0w +Mon Apr 28 03:44:39 PDT 1997 diff --git a/QA/tests/hess_c6h6/MPP b/QA/tests/hess_c6h6/MPP new file mode 100644 index 0000000000..75baf33ef4 --- /dev/null +++ b/QA/tests/hess_c6h6/MPP @@ -0,0 +1 @@ +NPROC 18 diff --git a/QA/tests/hess_c6h6/hess_c6h6.nw b/QA/tests/hess_c6h6/hess_c6h6.nw new file mode 100644 index 0000000000..afa1016385 --- /dev/null +++ b/QA/tests/hess_c6h6/hess_c6h6.nw @@ -0,0 +1,23 @@ +start c6h6 +title + benzene in sto-3g +geometry autoz units au + C 1.853049 1.853049 .000000 + C -2.531312 .678263 .000000 + C .678263 -2.531312 .000000 + C -1.853049 -1.853049 .000000 + C 2.531312 -.678263 .000000 + C -.678263 2.531312 .000000 + H 3.299553 3.299553 .000000 + H -4.507274 1.207720 .000000 + H 1.207720 -4.507274 .000000 + H -3.299553 -3.299553 .000000 + H 4.507274 -1.207720 .000000 + H -1.207720 4.507274 .000000 +end +basis + H library sto-3g + C library sto-3g +end +task scf freq +eof diff --git a/QA/tests/hess_c6h6/hess_c6h6.out b/QA/tests/hess_c6h6/hess_c6h6.out new file mode 100644 index 0000000000..50b7a4ad82 --- /dev/null +++ b/QA/tests/hess_c6h6/hess_c6h6.out @@ -0,0 +1,3473 @@ + argument 1 = c6h6.nw + + + + + Northwest Computational Chemistry Package (NWChem) 2.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = hondo + program = nwchem + date = Fri May 30 11:07:19 1997 + + compiled = Thu May 29 14:45:42 PDT 1997 + source = /scratch/mdupuis/nwchem + input = c6h6.nw + prefix = c6h6. + data base = ./c6h6.db + status = startup + nproc = 1 + + + Memory information + ------------------ + + heap = 1572865 doubles + stack = 1572865 doubles + global = 3145728 doubles (allocated separately from heap & stack) + total = 6291458 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + NWCHEM Input Module + ------------------- + + + benzene in sto-3g + ----------------- + + + ------ + AUTO-Z + ------ + ZDONE = T + + -------------------- + internal coordinates + -------------------- + no. type -i- -j- -k- -l- -m- value + --------------------------------------------------------- + 1 STRETCH 1 5 1.38677 + 2 STRETCH 1 6 1.38677 + 3 STRETCH 1 7 1.08252 + 4 STRETCH 2 4 1.38677 + 5 STRETCH 2 6 1.38677 + 6 STRETCH 2 8 1.08252 + 7 STRETCH 3 4 1.38677 + 8 STRETCH 3 5 1.38677 + 9 STRETCH 3 9 1.08252 + 10 STRETCH 4 10 1.08252 + 11 STRETCH 5 11 1.08252 + 12 STRETCH 6 12 1.08252 + 13 BEND 1 5 3 120.00000 + 14 BEND 1 5 11 119.99999 + 15 BEND 1 6 2 120.00000 + 16 BEND 1 6 12 119.99999 + 17 BEND 2 4 3 120.00000 + 18 BEND 2 4 10 120.00000 + 19 BEND 2 6 12 120.00001 + 20 BEND 3 4 10 120.00000 + 21 BEND 3 5 11 120.00001 + 22 BEND 4 2 6 120.00000 + 23 BEND 4 2 8 119.99999 + 24 BEND 4 3 5 120.00000 + 25 BEND 4 3 9 119.99999 + 26 BEND 5 1 6 120.00000 + 27 BEND 5 1 7 120.00000 + 28 BEND 5 3 9 120.00001 + 29 BEND 6 1 7 120.00000 + 30 BEND 6 2 8 120.00001 + 31 TORSION 1 5 3 4 .00000 + 32 TORSION 1 5 3 9 180.00000 + 33 TORSION 1 6 2 4 .00000 + 34 TORSION 1 6 2 8 180.00000 + 35 TORSION 2 4 3 5 .00000 + 36 TORSION 2 4 3 9 180.00000 + 37 TORSION 2 6 1 5 .00000 + 38 TORSION 2 6 1 7 180.00000 + 39 TORSION 3 4 2 6 .00000 + 40 TORSION 3 4 2 8 180.00000 + 41 TORSION 3 5 1 6 .00000 + 42 TORSION 3 5 1 7 180.00000 + 43 TORSION 4 2 6 12 180.00000 + 44 TORSION 4 3 5 11 180.00000 + 45 TORSION 5 1 6 12 180.00000 + 46 TORSION 5 3 4 10 180.00000 + 47 TORSION 6 1 5 11 180.00000 + 48 TORSION 6 2 4 10 180.00000 + 49 TORSION 7 1 5 11 .00000 + 50 TORSION 7 1 6 12 .00000 + 51 TORSION 8 2 4 10 .00000 + 52 TORSION 8 2 6 12 .00000 + 53 TORSION 9 3 4 10 .00000 + 54 TORSION 9 3 5 11 .00000 + 55 PLA.BEND 7 1 5 6 .00000 + 56 PLA.BEND 8 2 4 6 .00000 + 57 PLA.BEND 9 3 4 5 .00000 + 58 PLA.BEND 10 4 2 3 .00000 + 59 PLA.BEND 11 5 1 3 .00000 + 60 PLA.BEND 12 6 1 2 .00000 + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 C 6.0000 1.85304900 1.85304900 .00000000 + 2 C 6.0000 -2.53131200 .67826300 .00000000 + 3 C 6.0000 .67826300 -2.53131200 .00000000 + 4 C 6.0000 -1.85304900 -1.85304900 .00000000 + 5 C 6.0000 2.53131200 -.67826300 .00000000 + 6 C 6.0000 -.67826300 2.53131200 .00000000 + 7 H 1.0000 3.29955300 3.29955300 .00000000 + 8 H 1.0000 -4.50727400 1.20772000 .00000000 + 9 H 1.0000 1.20772000 -4.50727400 .00000000 + 10 H 1.0000 -3.29955300 -3.29955300 .00000000 + 11 H 1.0000 4.50727400 -1.20772000 .00000000 + 12 H 1.0000 -1.20772000 4.50727400 .00000000 + + Atomic Mass + ----------- + + C 12.000000 + H 1.007825 + + + Effective nuclear repulsion energy (a.u.) 204.5394281386 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + .0000000000 .0000000000 .0000000000 + + Basis "ao basis" -> "" (cartesian) + ----- + H (Hydrogen) + ------------ + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 3.425251 .154329 + 1 S .623914 .535328 + 1 S .168855 .444635 + + C (Carbon) + ---------- + Exponent Coefficients + -------------- --------------------------------------------------------- + 1 S 71.616837 .154329 + 1 S 13.045096 .535328 + 1 S 3.530512 .444635 + + 2 S 2.941249 -.099967 + 2 S .683483 .399513 + 2 S .222290 .700115 + + 3 P 2.941249 .155916 + 3 P .683483 .607684 + 3 P .222290 .391957 + + + + Summary of "ao basis" -> "" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + C sto-3g 3 5 2s1p + + + + + NWChem Analytic Hessian and Frequency Analysis + ---------------------------------------------- + + NWChem SCF Module + ----------------- + + + benzene in sto-3g + + + + ao basis = "ao basis" + functions = 36 + atoms = 12 + closed shells = 21 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./c6h6.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + C sto-3g 3 5 2s1p + + + + Forming initial guess at 1.4s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -225.86895105 + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6293 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + Non-variational initial energy + ------------------------------ + + Total energy = -228.045368 + 1-e energy = -714.663818 + 2-e energy = 282.079022 + HOMO = -.101843 + LUMO = .232559 + + + Starting SCF solution at 18.5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -227.8564644441 5.70D-01 2.22D-01 18.4 + 2 -227.8912745328 3.08D-02 1.33D-02 18.7 + 3 -227.8913601653 3.35D-04 1.25D-04 19.3 + 4 -227.8913601719 1.75D-06 7.80D-07 19.8 + + + Final RHF results + ------------------ + + Total SCF energy = -227.891360171883 + One-electron energy = -713.847677295698 + Two-electron energy = 281.416888985173 + Nuclear repulsion energy = 204.539428138642 + + Time for solution = 1.6s + + + Final eigenvalues + ----------------- + + 1 + 1 -11.0293 + 2 -11.0293 + 3 -11.0292 + 4 -11.0288 + 5 -11.0288 + 6 -11.0287 + 7 -1.0957 + 8 -.9582 + 9 -.9582 + 10 -.7690 + 11 -.7690 + 12 -.6658 + 13 -.5937 + 14 -.5573 + 15 -.5361 + 16 -.5361 + 17 -.4609 + 18 -.4338 + 19 -.4338 + 20 -.2827 + 21 -.2827 + 22 .2708 + 23 .2708 + 24 .5091 + 25 .5793 + 26 .6500 + 27 .6500 + 28 .7292 + 29 .7436 + 30 .7437 + 31 .8902 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 7 Occ=2.000000D+00 E=-1.095688D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .263506 4 C s 2 .263506 1 C s + 12 .263506 3 C s 7 .263506 2 C s + 22 .263506 5 C s 27 .263506 6 C s + + Vector 8 Occ=2.000000D+00 E=-9.581600D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 .394126 1 C s 17 -.394126 4 C s + 27 .197063 6 C s 12 -.197063 3 C s + 22 .197063 5 C s 7 -.197063 2 C s + + Vector 9 Occ=2.000000D+00 E=-9.581599D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 .341323 5 C s 7 -.341323 2 C s + 27 -.341323 6 C s 12 .341323 3 C s + + Vector 10 Occ=2.000000D+00 E=-7.690193D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 .334988 1 C s 17 .334988 4 C s + 24 .205877 5 C py 9 -.205877 2 C py + 13 -.205877 3 C px 28 .205877 6 C px + 34 .177033 10 H s 31 .177033 7 H s + 27 -.167494 6 C s 12 -.167494 3 C s + + Vector 11 Occ=2.000000D+00 E=-7.690193D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 .290108 5 C s 7 .290108 2 C s + 12 -.290108 3 C s 27 -.290108 6 C s + 4 -.164899 1 C py 19 .164899 4 C py + 18 -.164899 4 C px 3 .164899 1 C px + 32 .153315 8 H s 35 .153315 11 H s + + Vector 12 Occ=2.000000D+00 E=-6.657571D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .226061 5 C px 29 .226061 6 C py + 14 -.226061 3 C py 8 -.226061 2 C px + 35 .174805 11 H s 32 .174805 8 H s + 33 .174805 9 H s 36 .174805 12 H s + 34 .174805 10 H s 31 .174805 7 H s + + Vector 13 Occ=2.000000D+00 E=-5.936949D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 .232364 7 H s 34 -.232364 10 H s + 35 -.232364 11 H s 36 -.232364 12 H s + 32 .232364 8 H s 33 .232364 9 H s + 7 .218439 2 C s 12 .218439 3 C s + 27 -.218439 6 C s 22 -.218439 5 C s + + Vector 14 Occ=2.000000D+00 E=-5.572842D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .320837 5 C py 9 .320837 2 C py + 13 -.320837 3 C px 28 -.320837 6 C px + 18 .234869 4 C px 3 .234869 1 C px + 4 -.234869 1 C py 19 -.234869 4 C py + + Vector 15 Occ=2.000000D+00 E=-5.361056D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 .282556 7 H s 34 -.282556 10 H s + 19 .261500 4 C py 4 .261500 1 C py + 18 .261500 4 C px 3 .261500 1 C px + 23 .155856 5 C px 8 .155856 2 C px + 14 .155856 3 C py 29 .155856 6 C py + + Vector 16 Occ=2.000000D+00 E=-5.361056D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 .322494 6 C py 14 .322494 3 C py + 8 -.322494 2 C px 23 -.322494 5 C px + 33 -.244701 9 H s 36 .244701 12 H s + 35 -.244701 11 H s 32 .244701 8 H s + + Vector 17 Occ=2.000000D+00 E=-4.609188D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 .333324 1 C pz 20 .333324 4 C pz + 30 .333324 6 C pz 15 .333324 3 C pz + 25 .333324 5 C pz 10 .333324 2 C pz + + Vector 18 Occ=2.000000D+00 E=-4.337943D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 .299150 7 H s 34 .299150 10 H s + 28 -.242207 6 C px 13 .242207 3 C px + 24 -.242207 5 C py 9 .242207 2 C py + 23 -.211367 5 C px 8 .211367 2 C px + 29 -.211367 6 C py 14 .211367 3 C py + + Vector 19 Occ=2.000000D+00 E=-4.337943D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 33 .259072 9 H s 36 .259072 12 H s + 35 -.259072 11 H s 32 -.259072 8 H s + 19 .235690 4 C py 4 -.235690 1 C py + 3 .235690 1 C px 18 -.235690 4 C px + 9 -.224402 2 C py 24 .224402 5 C py + + Vector 20 Occ=2.000000D+00 E=-2.826632D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 10 .460088 2 C pz 25 -.460088 5 C pz + 15 -.460087 3 C pz 30 .460087 6 C pz + + Vector 21 Occ=2.000000D+00 E=-2.826632D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .531263 4 C pz 5 -.531263 1 C pz + 15 .265632 3 C pz 30 -.265632 6 C pz + 10 .265631 2 C pz 25 -.265631 5 C pz + + Vector 22 Occ=0.000000D+00 E= 2.707617D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .659712 4 C pz 5 .659712 1 C pz + 10 -.329856 2 C pz 25 -.329856 5 C pz + 15 -.329856 3 C pz 30 -.329856 6 C pz + + Vector 23 Occ=0.000000D+00 E= 2.707617D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 .571327 6 C pz 15 .571327 3 C pz + 25 -.571327 5 C pz 10 -.571327 2 C pz + + Vector 24 Occ=0.000000D+00 E= 5.091220D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 30 .524401 6 C pz 25 .524401 5 C pz + 15 -.524401 3 C pz 10 -.524401 2 C pz + 5 -.524401 1 C pz 20 .524401 4 C pz + + Vector 25 Occ=0.000000D+00 E= 5.792551D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 32 .512477 8 H s 33 .512477 9 H s + 35 .512477 11 H s 36 .512477 12 H s + 34 .512477 10 H s 31 .512477 7 H s + 22 -.335058 5 C s 7 -.335058 2 C s + 27 -.335058 6 C s 12 -.335058 3 C s + + Vector 26 Occ=0.000000D+00 E= 6.499591D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .569413 11 H s 32 -.569413 8 H s + 33 .569413 9 H s 36 -.569413 12 H s + 23 -.424083 5 C px 8 -.424083 2 C px + 14 .424083 3 C py 29 .424083 6 C py + 28 -.279197 6 C px 13 -.279197 3 C px + + Vector 27 Occ=0.000000D+00 E= 6.499594D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 31 .657501 7 H s 34 -.657501 10 H s + 4 -.393465 1 C py 19 -.393465 4 C py + 3 -.393465 1 C px 18 -.393465 4 C px + 29 -.340433 6 C py 14 -.340433 3 C py + 23 -.340433 5 C px 8 -.340433 2 C px + + Vector 28 Occ=0.000000D+00 E= 7.291944D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .754850 6 C s 22 .754850 5 C s + 7 -.754850 2 C s 12 -.754850 3 C s + 2 -.754850 1 C s 17 .754850 4 C s + 31 .454156 7 H s 34 -.454156 10 H s + 36 -.454154 12 H s 35 -.454154 11 H s + + Vector 29 Occ=0.000000D+00 E= 7.436500D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 .916380 5 C s 7 .916380 2 C s + 12 -.916380 3 C s 27 -.916380 6 C s + 35 -.420762 11 H s 32 -.420762 8 H s + 33 .420762 9 H s 36 .420762 12 H s + 19 -.301529 4 C py 4 .301529 1 C py + + Vector 30 Occ=0.000000D+00 E= 7.436502D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 1.058145 4 C s 2 1.058145 1 C s + 12 -.529072 3 C s 27 -.529072 6 C s + 7 -.529072 2 C s 22 -.529072 5 C s + 34 -.485853 10 H s 31 -.485853 7 H s + 9 .359053 2 C py 24 -.359053 5 C py + + Vector 31 Occ=0.000000D+00 E= 8.902105D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .712170 5 C px 8 -.712170 2 C px + 14 .712170 3 C py 29 -.712170 6 C py + 32 -.470260 8 H s 35 -.470260 11 H s + 33 .470260 9 H s 36 .470260 12 H s + 22 -.209426 5 C s 7 -.209426 2 C s + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 C 6 6.06 1.99 1.13 2.94 + 2 C 6 6.06 1.99 1.13 2.94 + 3 C 6 6.06 1.99 1.13 2.94 + 4 C 6 6.06 1.99 1.13 2.94 + 5 C 6 6.06 1.99 1.13 2.94 + 6 C 6 6.06 1.99 1.13 2.94 + 7 H 1 .94 .94 + 8 H 1 .94 .94 + 9 H 1 .94 .94 + 10 H 1 .94 .94 + 11 H 1 .94 .94 + 12 H 1 .94 .94 + + Multipole analysis of the density + --------------------------------- + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 .000000 .000000 42.000000 + + 1 1 0 0 .000000 .000000 .000000 + 1 0 1 0 .000000 .000000 .000000 + 1 0 0 1 .000000 .000000 .000000 + + 2 2 0 0 -23.218691 .000000 188.938774 + 2 1 1 0 -.000001 .000000 .000001 + 2 1 0 1 .000000 .000000 .000000 + 2 0 2 0 -23.218691 .000000 188.938774 + 2 0 1 1 .000000 .000000 .000000 + 2 0 0 2 -26.074513 .000000 .000000 + + + Parallel integral file used 5 records with 0 large values + + NWCHEM HESSIAN Module + --------------------- + + + benzene in sto-3g + + + Read molecular orbitals from ./c6h6.movecs + + + Read molecular orbitals from ./c6h6.movecs + + + Times in 1e_stvdd cpu: 18.5s wall: 19.1s + + Read molecular orbitals from ./c6h6.movecs + + + Times in 2e_jkdd cpu: 1540.5s wall: 1545.4s + + Read molecular orbitals from ./c6h6.movecs + + + Read molecular orbitals from ./c6h6.movecs + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.352D+05 #direct = .0% #cached =100.0% + + + Parallel integral file used 5 records with 30 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.3E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.0977E-01 2.7624E-01 .0000 2229.1 + 2 2 9.2697E-02 1.2207E-01 .4419 2229.2 + 3 3 2.8476E-02 3.7500E-02 .3072 2229.4 + 4 4 8.4607E-03 1.1142E-02 .2971 2229.6 + 5 5 1.6022E-03 2.1099E-03 .1894 2229.8 + 6 6 3.0476E-04 4.0133E-04 .1902 2229.9 + 7 7 1.6912E-04 2.2271E-04 .5549 2230.1 + 8 8 4.5835E-05 6.0359E-05 .2710 2230.3 + 9 9 1.2161E-05 1.6014E-05 .2653 2230.5 + 10 10 1.8844E-06 2.4815E-06 .1550 2230.6 + + CPHF converged to 2.5D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.3E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.0977E-01 2.7624E-01 .0000 2248.7 + 2 2 9.2697E-02 1.2207E-01 .4419 2248.8 + 3 3 2.8476E-02 3.7500E-02 .3072 2249.0 + 4 4 8.4607E-03 1.1142E-02 .2971 2249.2 + 5 5 1.6022E-03 2.1099E-03 .1894 2249.3 + 6 6 3.0476E-04 4.0133E-04 .1902 2249.5 + 7 7 1.6912E-04 2.2271E-04 .5549 2249.7 + 8 8 4.5835E-05 6.0359E-05 .2710 2249.8 + 9 9 1.2161E-05 1.6014E-05 .2653 2250.0 + 10 10 1.8844E-06 2.4815E-06 .1550 2250.2 + + CPHF converged to 2.5D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2268.3 + 2 2 1.2103E-02 1.3695E-02 .2143 2268.4 + 3 3 2.1286E-03 2.4086E-03 .1759 2268.6 + 4 4 3.3205E-04 3.7573E-04 .1560 2268.8 + 5 5 4.2980E-05 4.8634E-05 .1294 2268.9 + 6 6 8.2723E-06 9.3605E-06 .1925 2269.1 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 3.8E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 1.3762E-01 2.0268E-01 .0000 2287.1 + 2 2 4.7021E-02 6.9250E-02 .3417 2287.3 + 3 3 1.9181E-02 2.8249E-02 .4079 2287.5 + 4 4 6.7924E-03 1.0004E-02 .3541 2287.6 + 5 5 1.3110E-03 1.9307E-03 .1930 2287.8 + 6 6 2.9184E-04 4.2982E-04 .2226 2288.0 + 7 7 1.5079E-04 2.2208E-04 .5167 2288.2 + 8 8 4.0584E-05 5.9771E-05 .2691 2288.3 + 9 9 8.6486E-06 1.2737E-05 .2131 2288.5 + 10 10 1.5608E-06 2.2987E-06 .1805 2288.7 + + CPHF converged to 2.3D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.6279E-01 3.1584E-01 .0000 2306.7 + 2 2 1.1981E-01 1.4400E-01 .4559 2306.9 + 3 3 3.2818E-02 3.9443E-02 .2739 2307.1 + 4 4 9.5032E-03 1.1422E-02 .2896 2307.2 + 5 5 1.7841E-03 2.1442E-03 .1877 2307.4 + 6 6 2.5663E-04 3.0844E-04 .1438 2307.6 + 7 7 8.4694E-05 1.0179E-04 .3300 2307.7 + 8 8 2.3313E-05 2.8019E-05 .2753 2307.9 + 9 9 9.5643E-06 1.1495E-05 .4103 2308.1 + 10 10 1.9636E-06 2.3600E-06 .2053 2308.3 + + CPHF converged to 2.4D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2326.3 + 2 2 1.2103E-02 1.3695E-02 .2143 2326.5 + 3 3 2.1286E-03 2.4086E-03 .1759 2326.7 + 4 4 3.3205E-04 3.7573E-04 .1560 2326.8 + 5 5 4.2980E-05 4.8634E-05 .1294 2327.0 + 6 6 8.2724E-06 9.3605E-06 .1925 2327.2 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.6279E-01 3.1584E-01 .0000 2345.2 + 2 2 1.1981E-01 1.4400E-01 .4559 2345.4 + 3 3 3.2818E-02 3.9443E-02 .2739 2345.5 + 4 4 9.5032E-03 1.1422E-02 .2896 2345.7 + 5 5 1.7841E-03 2.1442E-03 .1877 2345.9 + 6 6 2.5663E-04 3.0844E-04 .1438 2346.0 + 7 7 8.4694E-05 1.0179E-04 .3300 2346.2 + 8 8 2.3313E-05 2.8019E-05 .2753 2346.4 + 9 9 9.5643E-06 1.1495E-05 .4103 2346.6 + 10 10 1.9636E-06 2.3600E-06 .2053 2346.7 + + CPHF converged to 2.4D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 3.8E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 1.3762E-01 2.0268E-01 .0000 2364.8 + 2 2 4.7021E-02 6.9250E-02 .3417 2365.0 + 3 3 1.9181E-02 2.8249E-02 .4079 2365.1 + 4 4 6.7924E-03 1.0004E-02 .3541 2365.3 + 5 5 1.3110E-03 1.9307E-03 .1930 2365.5 + 6 6 2.9184E-04 4.2982E-04 .2226 2365.6 + 7 7 1.5079E-04 2.2208E-04 .5167 2365.8 + 8 8 4.0584E-05 5.9771E-05 .2691 2366.0 + 9 9 8.6486E-06 1.2737E-05 .2131 2366.2 + 10 10 1.5608E-06 2.2987E-06 .1805 2366.3 + + CPHF converged to 2.3D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2384.3 + 2 2 1.2103E-02 1.3695E-02 .2143 2384.5 + 3 3 2.1286E-03 2.4086E-03 .1759 2384.7 + 4 4 3.3205E-04 3.7573E-04 .1560 2384.8 + 5 5 4.2980E-05 4.8634E-05 .1294 2385.0 + 6 6 8.2724E-06 9.3605E-06 .1925 2385.2 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.3E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.0977E-01 2.7624E-01 .0000 2403.2 + 2 2 9.2697E-02 1.2207E-01 .4419 2403.4 + 3 3 2.8476E-02 3.7500E-02 .3072 2403.6 + 4 4 8.4607E-03 1.1142E-02 .2971 2403.7 + 5 5 1.6022E-03 2.1099E-03 .1894 2403.9 + 6 6 3.0476E-04 4.0133E-04 .1902 2404.1 + 7 7 1.6912E-04 2.2271E-04 .5549 2404.2 + 8 8 4.5835E-05 6.0359E-05 .2710 2404.4 + 9 9 1.2161E-05 1.6014E-05 .2653 2404.6 + 10 10 1.8844E-06 2.4815E-06 .1550 2404.8 + + CPHF converged to 2.5D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.3E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.0977E-01 2.7624E-01 .0000 2422.8 + 2 2 9.2697E-02 1.2207E-01 .4419 2423.0 + 3 3 2.8476E-02 3.7500E-02 .3072 2423.2 + 4 4 8.4607E-03 1.1142E-02 .2971 2423.3 + 5 5 1.6022E-03 2.1099E-03 .1894 2423.5 + 6 6 3.0476E-04 4.0133E-04 .1902 2423.7 + 7 7 1.6912E-04 2.2271E-04 .5549 2423.8 + 8 8 4.5835E-05 6.0359E-05 .2710 2424.0 + 9 9 1.2161E-05 1.6014E-05 .2653 2424.2 + 10 10 1.8844E-06 2.4815E-06 .1550 2424.4 + + CPHF converged to 2.5D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2442.4 + 2 2 1.2103E-02 1.3695E-02 .2143 2442.6 + 3 3 2.1286E-03 2.4086E-03 .1759 2442.7 + 4 4 3.3205E-04 3.7573E-04 .1560 2442.9 + 5 5 4.2980E-05 4.8634E-05 .1294 2443.1 + 6 6 8.2723E-06 9.3605E-06 .1925 2443.2 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 3.8E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 1.3762E-01 2.0268E-01 .0000 2461.3 + 2 2 4.7021E-02 6.9250E-02 .3417 2461.4 + 3 3 1.9181E-02 2.8249E-02 .4079 2461.6 + 4 4 6.7924E-03 1.0004E-02 .3541 2461.8 + 5 5 1.3110E-03 1.9307E-03 .1930 2461.9 + 6 6 2.9184E-04 4.2982E-04 .2226 2462.1 + 7 7 1.5079E-04 2.2208E-04 .5167 2462.3 + 8 8 4.0584E-05 5.9771E-05 .2691 2462.5 + 9 9 8.6486E-06 1.2737E-05 .2131 2462.6 + 10 10 1.5608E-06 2.2987E-06 .1805 2462.8 + + CPHF converged to 2.3D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.6279E-01 3.1584E-01 .0000 2480.8 + 2 2 1.1981E-01 1.4400E-01 .4559 2481.0 + 3 3 3.2818E-02 3.9443E-02 .2739 2481.2 + 4 4 9.5032E-03 1.1422E-02 .2896 2481.4 + 5 5 1.7841E-03 2.1442E-03 .1877 2481.5 + 6 6 2.5663E-04 3.0844E-04 .1438 2481.7 + 7 7 8.4694E-05 1.0179E-04 .3300 2481.9 + 8 8 2.3313E-05 2.8019E-05 .2753 2482.0 + 9 9 9.5643E-06 1.1495E-05 .4103 2482.2 + 10 10 1.9636E-06 2.3600E-06 .2053 2482.4 + + CPHF converged to 2.4D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2500.5 + 2 2 1.2103E-02 1.3695E-02 .2143 2500.6 + 3 3 2.1286E-03 2.4086E-03 .1759 2500.8 + 4 4 3.3205E-04 3.7573E-04 .1560 2501.0 + 5 5 4.2980E-05 4.8634E-05 .1294 2501.1 + 6 6 8.2724E-06 9.3605E-06 .1925 2501.3 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 4.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 2.6279E-01 3.1584E-01 .0000 2519.3 + 2 2 1.1981E-01 1.4400E-01 .4559 2519.5 + 3 3 3.2818E-02 3.9443E-02 .2739 2519.7 + 4 4 9.5032E-03 1.1422E-02 .2896 2519.8 + 5 5 1.7841E-03 2.1442E-03 .1877 2520.0 + 6 6 2.5663E-04 3.0844E-04 .1438 2520.2 + 7 7 8.4694E-05 1.0179E-04 .3300 2520.3 + 8 8 2.3313E-05 2.8019E-05 .2753 2520.5 + 9 9 9.5643E-06 1.1495E-05 .4103 2520.7 + 10 10 1.9636E-06 2.3600E-06 .2053 2520.9 + + CPHF converged to 2.4D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 3.8E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 1.3762E-01 2.0268E-01 .0000 2538.9 + 2 2 4.7021E-02 6.9250E-02 .3417 2539.1 + 3 3 1.9181E-02 2.8249E-02 .4079 2539.2 + 4 4 6.7924E-03 1.0004E-02 .3541 2539.4 + 5 5 1.3110E-03 1.9307E-03 .1930 2539.6 + 6 6 2.9184E-04 4.2982E-04 .2226 2539.7 + 7 7 1.5079E-04 2.2208E-04 .5167 2539.9 + 8 8 4.0584E-05 5.9771E-05 .2691 2540.1 + 9 9 8.6486E-06 1.2737E-05 .2131 2540.3 + 10 10 1.5608E-06 2.2987E-06 .1805 2540.5 + + CPHF converged to 2.3D-06 in 10 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 5.0E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 5.6476E-02 6.3905E-02 .0000 2558.5 + 2 2 1.2103E-02 1.3695E-02 .2143 2558.7 + 3 3 2.1286E-03 2.4086E-03 .1759 2558.8 + 4 4 3.3205E-04 3.7573E-04 .1560 2559.0 + 5 5 4.2980E-05 4.8634E-05 .1294 2559.2 + 6 6 8.2724E-06 9.3605E-06 .1925 2559.3 + + CPHF converged to 9.4D-06 in 6 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.6E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 7.4192E-02 2.6741E-01 .0000 2577.4 + 2 2 1.6424E-02 5.9197E-02 .2214 2577.5 + 3 3 4.0427E-03 1.4571E-02 .2461 2577.7 + 4 4 1.8791E-03 6.7727E-03 .4648 2577.9 + 5 5 5.7671E-04 2.0786E-03 .3069 2578.0 + 6 6 1.5303E-04 5.5157E-04 .2654 2578.2 + 7 7 5.2078E-05 1.8771E-04 .3403 2578.4 + 8 8 1.1909E-05 4.2923E-05 .2287 2578.6 + 9 9 2.0486E-06 7.3837E-06 .1720 2578.7 + + CPHF converged to 7.4D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.6E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 7.4192E-02 2.6741E-01 .0000 2596.8 + 2 2 1.6424E-02 5.9197E-02 .2214 2596.9 + 3 3 4.0427E-03 1.4571E-02 .2461 2597.1 + 4 4 1.8791E-03 6.7727E-03 .4648 2597.3 + 5 5 5.7671E-04 2.0786E-03 .3069 2597.4 + 6 6 1.5303E-04 5.5157E-04 .2654 2597.6 + 7 7 5.2078E-05 1.8771E-04 .3403 2597.8 + 8 8 1.1909E-05 4.2923E-05 .2287 2598.0 + 9 9 2.0486E-06 7.3837E-06 .1720 2598.1 + + CPHF converged to 7.4D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2616.2 + 2 2 8.7772E-03 2.9563E-02 .2259 2616.3 + 3 3 1.1195E-03 3.7707E-03 .1275 2616.5 + 4 4 1.7883E-04 6.0231E-04 .1597 2616.7 + 5 5 2.3318E-05 7.8537E-05 .1304 2616.9 + 6 6 3.7490E-06 1.2627E-05 .1608 2617.0 + 7 7 6.7432E-07 2.2712E-06 .1799 2617.2 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 8.1481E-02 2.6546E-01 .0000 2635.2 + 2 2 1.5666E-02 5.1041E-02 .1923 2635.4 + 3 3 4.4960E-03 1.4648E-02 .2870 2635.6 + 4 4 2.3177E-03 7.5509E-03 .5155 2635.7 + 5 5 5.4095E-04 1.7624E-03 .2334 2635.9 + 6 6 1.5228E-04 4.9611E-04 .2815 2636.1 + 7 7 4.7554E-05 1.5493E-04 .3123 2636.2 + 8 8 1.0364E-05 3.3765E-05 .2179 2636.4 + 9 9 1.5531E-06 5.0599E-06 .1499 2636.6 + + CPHF converged to 5.1D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.4E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 4.5061E-02 1.8436E-01 .0000 2654.6 + 2 2 1.3080E-02 5.3517E-02 .2903 2654.8 + 3 3 2.7783E-03 1.1367E-02 .2124 2655.0 + 4 4 1.0692E-03 4.3745E-03 .3848 2655.1 + 5 5 2.8473E-04 1.1649E-03 .2663 2655.3 + 6 6 8.5568E-05 3.5009E-04 .3005 2655.5 + 7 7 3.7900E-05 1.5506E-04 .4429 2655.7 + 8 8 7.8453E-06 3.2098E-05 .2070 2655.8 + 9 9 1.7956E-06 7.3465E-06 .2289 2656.0 + + CPHF converged to 7.3D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2674.1 + 2 2 8.7772E-03 2.9563E-02 .2259 2674.2 + 3 3 1.1195E-03 3.7707E-03 .1275 2674.4 + 4 4 1.7883E-04 6.0231E-04 .1597 2674.6 + 5 5 2.3318E-05 7.8537E-05 .1304 2674.7 + 6 6 3.7491E-06 1.2627E-05 .1608 2674.9 + 7 7 6.7433E-07 2.2712E-06 .1799 2675.1 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.4E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 4.5061E-02 1.8436E-01 .0000 2693.0 + 2 2 1.3080E-02 5.3517E-02 .2903 2693.1 + 3 3 2.7783E-03 1.1367E-02 .2124 2693.3 + 4 4 1.0692E-03 4.3745E-03 .3848 2693.5 + 5 5 2.8473E-04 1.1649E-03 .2663 2693.7 + 6 6 8.5568E-05 3.5009E-04 .3005 2693.8 + 7 7 3.7900E-05 1.5506E-04 .4429 2694.0 + 8 8 7.8453E-06 3.2098E-05 .2070 2694.2 + 9 9 1.7956E-06 7.3465E-06 .2289 2694.3 + + CPHF converged to 7.3D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 8.1481E-02 2.6546E-01 .0000 2712.3 + 2 2 1.5666E-02 5.1041E-02 .1923 2712.5 + 3 3 4.4960E-03 1.4648E-02 .2870 2712.7 + 4 4 2.3177E-03 7.5509E-03 .5155 2712.8 + 5 5 5.4095E-04 1.7624E-03 .2334 2713.0 + 6 6 1.5228E-04 4.9611E-04 .2815 2713.2 + 7 7 4.7554E-05 1.5493E-04 .3123 2713.3 + 8 8 1.0364E-05 3.3765E-05 .2179 2713.5 + 9 9 1.5531E-06 5.0599E-06 .1499 2713.7 + + CPHF converged to 5.1D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2731.7 + 2 2 8.7772E-03 2.9563E-02 .2259 2731.9 + 3 3 1.1195E-03 3.7707E-03 .1275 2732.1 + 4 4 1.7883E-04 6.0231E-04 .1597 2732.2 + 5 5 2.3318E-05 7.8537E-05 .1304 2732.4 + 6 6 3.7491E-06 1.2627E-05 .1608 2732.6 + 7 7 6.7433E-07 2.2712E-06 .1799 2732.8 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.6E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 7.4192E-02 2.6741E-01 .0000 2750.8 + 2 2 1.6424E-02 5.9197E-02 .2214 2751.0 + 3 3 4.0427E-03 1.4571E-02 .2461 2751.1 + 4 4 1.8791E-03 6.7727E-03 .4648 2751.3 + 5 5 5.7671E-04 2.0786E-03 .3069 2751.5 + 6 6 1.5303E-04 5.5157E-04 .2654 2751.6 + 7 7 5.2078E-05 1.8771E-04 .3403 2751.8 + 8 8 1.1909E-05 4.2923E-05 .2287 2752.0 + 9 9 2.0486E-06 7.3837E-06 .1720 2752.2 + + CPHF converged to 7.4D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.6E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 7.4192E-02 2.6741E-01 .0000 2770.2 + 2 2 1.6424E-02 5.9197E-02 .2214 2770.4 + 3 3 4.0427E-03 1.4571E-02 .2461 2770.6 + 4 4 1.8791E-03 6.7727E-03 .4648 2770.7 + 5 5 5.7671E-04 2.0786E-03 .3069 2770.9 + 6 6 1.5303E-04 5.5157E-04 .2654 2771.1 + 7 7 5.2078E-05 1.8771E-04 .3403 2771.2 + 8 8 1.1909E-05 4.2923E-05 .2287 2771.4 + 9 9 2.0486E-06 7.3837E-06 .1720 2771.6 + + CPHF converged to 7.4D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2789.7 + 2 2 8.7772E-03 2.9563E-02 .2259 2789.8 + 3 3 1.1195E-03 3.7707E-03 .1275 2790.0 + 4 4 1.7883E-04 6.0231E-04 .1597 2790.2 + 5 5 2.3318E-05 7.8537E-05 .1304 2790.3 + 6 6 3.7490E-06 1.2627E-05 .1608 2790.5 + 7 7 6.7432E-07 2.2712E-06 .1799 2790.7 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 8.1481E-02 2.6546E-01 .0000 2808.7 + 2 2 1.5666E-02 5.1041E-02 .1923 2808.9 + 3 3 4.4960E-03 1.4648E-02 .2870 2809.1 + 4 4 2.3177E-03 7.5509E-03 .5155 2809.2 + 5 5 5.4095E-04 1.7624E-03 .2334 2809.4 + 6 6 1.5228E-04 4.9611E-04 .2815 2809.6 + 7 7 4.7554E-05 1.5493E-04 .3123 2809.7 + 8 8 1.0364E-05 3.3765E-05 .2179 2809.9 + 9 9 1.5531E-06 5.0599E-06 .1499 2810.1 + + CPHF converged to 5.1D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.4E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 4.5061E-02 1.8436E-01 .0000 2828.1 + 2 2 1.3080E-02 5.3517E-02 .2903 2828.3 + 3 3 2.7783E-03 1.1367E-02 .2124 2828.4 + 4 4 1.0692E-03 4.3745E-03 .3848 2828.6 + 5 5 2.8473E-04 1.1649E-03 .2663 2828.8 + 6 6 8.5568E-05 3.5009E-04 .3005 2829.0 + 7 7 3.7900E-05 1.5506E-04 .4429 2829.1 + 8 8 7.8453E-06 3.2098E-05 .2070 2829.3 + 9 9 1.7956E-06 7.3465E-06 .2289 2829.5 + + CPHF converged to 7.3D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2847.5 + 2 2 8.7772E-03 2.9563E-02 .2259 2847.7 + 3 3 1.1195E-03 3.7707E-03 .1275 2847.9 + 4 4 1.7883E-04 6.0231E-04 .1597 2848.0 + 5 5 2.3318E-05 7.8537E-05 .1304 2848.2 + 6 6 3.7491E-06 1.2627E-05 .1608 2848.4 + 7 7 6.7433E-07 2.2712E-06 .1799 2848.5 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.4E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 4.5061E-02 1.8436E-01 .0000 2866.6 + 2 2 1.3080E-02 5.3517E-02 .2903 2866.8 + 3 3 2.7783E-03 1.1367E-02 .2124 2866.9 + 4 4 1.0692E-03 4.3745E-03 .3848 2867.1 + 5 5 2.8473E-04 1.1649E-03 .2663 2867.3 + 6 6 8.5568E-05 3.5009E-04 .3005 2867.4 + 7 7 3.7900E-05 1.5506E-04 .4429 2867.6 + 8 8 7.8453E-06 3.2098E-05 .2070 2867.8 + 9 9 1.7956E-06 7.3465E-06 .2289 2868.0 + + CPHF converged to 7.3D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 8.1481E-02 2.6546E-01 .0000 2886.0 + 2 2 1.5666E-02 5.1041E-02 .1923 2886.1 + 3 3 4.4960E-03 1.4648E-02 .2870 2886.3 + 4 4 2.3177E-03 7.5509E-03 .5155 2886.5 + 5 5 5.4095E-04 1.7624E-03 .2334 2886.6 + 6 6 1.5228E-04 4.9611E-04 .2815 2886.8 + 7 7 4.7554E-05 1.5493E-04 .3123 2887.0 + 8 8 1.0364E-05 3.3765E-05 .2179 2887.2 + 9 9 1.5531E-06 5.0599E-06 .1499 2887.3 + + CPHF converged to 5.1D-06 in 9 iters + + + Parallel integral file used 5 records with 0 large values + + NWCHEM CPHF Module + ------------------ + + + + Read molecular orbitals from ./c6h6.movecs + + scftype = RHF + nclosed = 21 + nopen = 0 + variables = 315 + tolerance = 1.0D-05 + max. iter = 100 + + + Integral file = ./c6h6.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 9 Max. records in file = 6291 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 4.249D+04 #integrals = 1.347D+05 #direct = .0% #cached =100.0% + + + ----- linear solve (tol: 1.0E-05 prod-acc: 1.7E-09) ----- + + iter nbas rnorm rnorm-scal ratio time + ---- ---- ----------- ----------- --------- ------- + 1 1 3.8853E-02 1.3086E-01 .0000 2905.4 + 2 2 8.7772E-03 2.9563E-02 .2259 2905.5 + 3 3 1.1195E-03 3.7707E-03 .1275 2905.7 + 4 4 1.7883E-04 6.0231E-04 .1597 2905.9 + 5 5 2.3318E-05 7.8537E-05 .1304 2906.1 + 6 6 3.7491E-06 1.2627E-05 .1608 2906.2 + 7 7 6.7433E-07 2.2712E-06 .1799 2906.4 + + CPHF converged to 2.3D-06 in 7 iters + + + Parallel integral file used 5 records with 0 large values + + + --- Gradient --- + + + Atom 1 2 3 4 5 6 7 8 9 + + + d/dx .0000364 -.0000494 .0000133 -.0000364 .0000494 -.0000133 -.0000602 .0000819 -.0000220 + d/dy .0000364 .0000133 -.0000494 -.0000364 -.0000133 .0000494 -.0000602 -.0000220 .0000819 + d/dz .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 .0000000 + + + Atom 10 11 12 + + + d/dx .0000602 -.0000819 .0000220 + d/dy .0000602 .0000220 -.0000819 + d/dz .0000000 .0000000 .0000000 + ------------------------------------------------- + Cartesian force constant matrix (hartree/bohr**2) + ------------------------------------------------- + + + 1 2 3 4 + + + C C C C + + + X Y Z X Y Z X Y Z X Y Z + + + 1 C X .9326 .0955 .0000 -.0788 -.1348 .0000 .1372 .0101 .0000 -.0892 .0907 .0000 + Y .0955 .9326 .0000 .0101 .1372 .0000 -.1348 -.0788 .0000 .0907 -.0892 .0000 + Z .0000 .0000 .1884 .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0120 + 2 C X -.0788 .0101 .0000 1.0153 -.0477 .0000 .0292 .0523 .0000 -.2137 .1442 .0000 + Y -.1348 .1372 .0000 -.0477 .8499 .0000 .1971 .0292 .0000 -.0354 -.4021 .0000 + Z .0000 .0000 .0105 .0000 .0000 .1884 .0000 .0000 .0105 .0000 .0000 -.0871 + 3 C X .1372 -.1348 .0000 .0292 .1971 .0000 .8499 -.0477 .0000 -.4021 -.0354 .0000 + Y .0101 -.0788 .0000 .0523 .0292 .0000 -.0477 1.0153 .0000 .1442 -.2137 .0000 + Z .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 .1884 .0000 .0000 -.0871 + 4 C X -.0892 .0907 .0000 -.2137 -.0354 .0000 -.4021 .1442 .0000 .9326 .0955 .0000 + Y .0907 -.0892 .0000 .1442 -.4021 .0000 -.0354 -.2137 .0000 .0955 .9326 .0000 + Z .0000 .0000 -.0120 .0000 .0000 -.0871 .0000 .0000 -.0871 .0000 .0000 .1884 + 5 C X -.2137 .1442 .0000 -.0107 -.0453 .0000 -.3079 -.1986 .0000 -.0788 .0101 .0000 + Y -.0354 -.4021 .0000 -.0453 -.1677 .0000 -.0190 -.3079 .0000 -.1348 .1372 .0000 + Z .0000 .0000 -.0871 .0000 .0000 -.0120 .0000 .0000 -.0871 .0000 .0000 .0105 + 6 C X -.4021 -.0354 .0000 -.3079 -.0190 .0000 -.1677 -.0453 .0000 .1372 -.1348 .0000 + Y .1442 -.2137 .0000 -.1986 -.3079 .0000 -.0453 -.0107 .0000 .0101 -.0788 .0000 + Z .0000 .0000 -.0871 .0000 .0000 -.0871 .0000 .0000 -.0120 .0000 .0000 .0105 + 7 H X -.2783 -.1968 .0000 -.0057 .0041 .0000 -.0008 .0022 .0000 .0007 .0015 .0000 + Y -.1968 -.2783 .0000 .0022 -.0008 .0000 .0041 -.0057 .0000 .0015 .0007 .0000 + Z .0000 .0000 -.0533 .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0010 + 8 H X -.0017 -.0047 .0000 -.4487 .0984 .0000 .0007 .0015 .0000 .0000 -.0073 .0000 + Y -.0027 -.0047 .0000 .0984 -.1078 .0000 -.0004 -.0072 .0000 .0398 -.0019 .0000 + Z .0000 .0000 .0105 .0000 .0000 -.0533 .0000 .0000 .0105 .0000 .0000 .0051 + 9 H X -.0047 -.0027 .0000 -.0072 -.0004 .0000 -.1078 .0984 .0000 -.0019 .0398 .0000 + Y -.0047 -.0017 .0000 .0015 .0007 .0000 .0984 -.4487 .0000 -.0073 .0000 .0000 + Z .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0533 .0000 .0000 .0051 + 10 H X .0007 .0015 .0000 .0136 .0163 .0000 -.0155 -.0309 .0000 -.2783 -.1968 .0000 + Y .0015 .0007 .0000 -.0309 -.0155 .0000 .0163 .0136 .0000 -.1968 -.2783 .0000 + Z .0000 .0000 -.0010 .0000 .0000 .0051 .0000 .0000 .0051 .0000 .0000 -.0533 + 11 H X .0000 -.0073 .0000 .0020 -.0008 .0000 -.0145 .0146 .0000 -.0017 -.0047 .0000 + Y .0398 -.0019 .0000 -.0008 -.0006 .0000 -.0325 .0126 .0000 -.0027 -.0047 .0000 + Z .0000 .0000 .0051 .0000 .0000 -.0010 .0000 .0000 .0051 .0000 .0000 .0105 + 12 H X -.0019 .0398 .0000 .0126 -.0325 .0000 -.0006 -.0008 .0000 -.0047 -.0027 .0000 + Y -.0073 .0000 .0000 .0146 -.0145 .0000 -.0008 .0020 .0000 -.0047 -.0017 .0000 + Z .0000 .0000 .0051 .0000 .0000 .0051 .0000 .0000 -.0010 .0000 .0000 .0105 + + + 5 6 7 8 + + + C C H H + + + X Y Z X Y Z X Y Z X Y Z + + + 1 C X -.2137 -.0354 .0000 -.4021 .1442 .0000 -.2783 -.1968 .0000 -.0017 -.0027 .0000 + Y .1442 -.4021 .0000 -.0354 -.2137 .0000 -.1968 -.2783 .0000 -.0047 -.0047 .0000 + Z .0000 .0000 -.0871 .0000 .0000 -.0871 .0000 .0000 -.0533 .0000 .0000 .0105 + 2 C X -.0107 -.0453 .0000 -.3079 -.1986 .0000 -.0057 .0022 .0000 -.4487 .0984 .0000 + Y -.0453 -.1677 .0000 -.0190 -.3079 .0000 .0041 -.0008 .0000 .0984 -.1078 .0000 + Z .0000 .0000 -.0120 .0000 .0000 -.0871 .0000 .0000 .0105 .0000 .0000 -.0533 + 3 C X -.3079 -.0190 .0000 -.1677 -.0453 .0000 -.0008 .0041 .0000 .0007 -.0004 .0000 + Y -.1986 -.3079 .0000 -.0453 -.0107 .0000 .0022 -.0057 .0000 .0015 -.0072 .0000 + Z .0000 .0000 -.0871 .0000 .0000 -.0120 .0000 .0000 .0105 .0000 .0000 .0105 + 4 C X -.0788 -.1348 .0000 .1372 .0101 .0000 .0007 .0015 .0000 .0000 .0398 .0000 + Y .0101 .1372 .0000 -.1348 -.0788 .0000 .0015 .0007 .0000 -.0073 -.0019 .0000 + Z .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0010 .0000 .0000 .0051 + 5 C X 1.0153 -.0477 .0000 .0292 .0523 .0000 .0136 -.0309 .0000 .0020 -.0008 .0000 + Y -.0477 .8499 .0000 .1971 .0292 .0000 .0163 -.0155 .0000 -.0008 -.0006 .0000 + Z .0000 .0000 .1884 .0000 .0000 .0105 .0000 .0000 .0051 .0000 .0000 -.0010 + 6 C X .0292 .1971 .0000 .8499 -.0477 .0000 -.0155 .0163 .0000 -.0145 -.0325 .0000 + Y .0523 .0292 .0000 -.0477 1.0153 .0000 -.0309 .0136 .0000 .0146 .0126 .0000 + Z .0000 .0000 .0105 .0000 .0000 .1884 .0000 .0000 .0051 .0000 .0000 .0051 + 7 H X .0136 .0163 .0000 -.0155 -.0309 .0000 .2822 .2052 .0000 -.0006 -.0014 .0000 + Y -.0309 -.0155 .0000 .0163 .0136 .0000 .2052 .2822 .0000 .0006 .0007 .0000 + Z .0000 .0000 .0051 .0000 .0000 .0051 .0000 .0000 .0368 .0000 .0000 -.0001 + 8 H X .0020 -.0008 .0000 -.0145 .0146 .0000 -.0006 .0006 .0000 .4599 -.1026 .0000 + Y -.0008 -.0006 .0000 -.0325 .0126 .0000 -.0014 .0007 .0000 -.1026 .1044 .0000 + Z .0000 .0000 -.0010 .0000 .0000 .0051 .0000 .0000 -.0001 .0000 .0000 .0368 + 9 H X .0126 -.0325 .0000 -.0006 -.0008 .0000 .0007 -.0014 .0000 .0000 .0017 .0000 + Y .0146 -.0145 .0000 -.0008 .0020 .0000 .0006 -.0006 .0000 -.0003 .0000 .0000 + Z .0000 .0000 .0051 .0000 .0000 -.0010 .0000 .0000 -.0001 .0000 .0000 -.0001 + 10 H X -.0057 .0041 .0000 -.0008 .0022 .0000 -.0001 -.0003 .0000 .0014 -.0004 .0000 + Y .0022 -.0008 .0000 .0041 -.0057 .0000 -.0003 -.0001 .0000 -.0002 .0024 .0000 + Z .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0014 .0000 .0000 -.0060 + 11 H X -.4487 .0984 .0000 .0007 .0015 .0000 .0014 -.0002 .0000 -.0004 .0002 .0000 + Y .0984 -.1078 .0000 -.0004 -.0072 .0000 -.0004 .0024 .0000 .0002 .0002 .0000 + Z .0000 .0000 -.0533 .0000 .0000 .0105 .0000 .0000 -.0060 .0000 .0000 -.0014 + 12 H X -.0072 -.0004 .0000 -.1078 .0984 .0000 .0024 -.0004 .0000 .0019 .0007 .0000 + Y .0015 .0007 .0000 .0984 -.4487 .0000 -.0002 .0014 .0000 .0004 .0019 .0000 + Z .0000 .0000 .0105 .0000 .0000 -.0533 .0000 .0000 -.0060 .0000 .0000 -.0060 + + + 9 10 11 12 + + + H H H H + + + X Y Z X Y Z X Y Z X Y Z + + + 1 C X -.0047 -.0047 .0000 .0007 .0015 .0000 .0000 .0398 .0000 -.0019 -.0073 .0000 + Y -.0027 -.0017 .0000 .0015 .0007 .0000 -.0073 -.0019 .0000 .0398 .0000 .0000 + Z .0000 .0000 .0105 .0000 .0000 -.0010 .0000 .0000 .0051 .0000 .0000 .0051 + 2 C X -.0072 .0015 .0000 .0136 -.0309 .0000 .0020 -.0008 .0000 .0126 .0146 .0000 + Y -.0004 .0007 .0000 .0163 -.0155 .0000 -.0008 -.0006 .0000 -.0325 -.0145 .0000 + Z .0000 .0000 .0105 .0000 .0000 .0051 .0000 .0000 -.0010 .0000 .0000 .0051 + 3 C X -.1078 .0984 .0000 -.0155 .0163 .0000 -.0145 -.0325 .0000 -.0006 -.0008 .0000 + Y .0984 -.4487 .0000 -.0309 .0136 .0000 .0146 .0126 .0000 -.0008 .0020 .0000 + Z .0000 .0000 -.0533 .0000 .0000 .0051 .0000 .0000 .0051 .0000 .0000 -.0010 + 4 C X -.0019 -.0073 .0000 -.2783 -.1968 .0000 -.0017 -.0027 .0000 -.0047 -.0047 .0000 + Y .0398 .0000 .0000 -.1968 -.2783 .0000 -.0047 -.0047 .0000 -.0027 -.0017 .0000 + Z .0000 .0000 .0051 .0000 .0000 -.0533 .0000 .0000 .0105 .0000 .0000 .0105 + 5 C X .0126 .0146 .0000 -.0057 .0022 .0000 -.4487 .0984 .0000 -.0072 .0015 .0000 + Y -.0325 -.0145 .0000 .0041 -.0008 .0000 .0984 -.1078 .0000 -.0004 .0007 .0000 + Z .0000 .0000 .0051 .0000 .0000 .0105 .0000 .0000 -.0533 .0000 .0000 .0105 + 6 C X -.0006 -.0008 .0000 -.0008 .0041 .0000 .0007 -.0004 .0000 -.1078 .0984 .0000 + Y -.0008 .0020 .0000 .0022 -.0057 .0000 .0015 -.0072 .0000 .0984 -.4487 .0000 + Z .0000 .0000 -.0010 .0000 .0000 .0105 .0000 .0000 .0105 .0000 .0000 -.0533 + 7 H X .0007 .0006 .0000 -.0001 -.0003 .0000 .0014 -.0004 .0000 .0024 -.0002 .0000 + Y -.0014 -.0006 .0000 -.0003 -.0001 .0000 -.0002 .0024 .0000 -.0004 .0014 .0000 + Z .0000 .0000 -.0001 .0000 .0000 -.0014 .0000 .0000 -.0060 .0000 .0000 -.0060 + 8 H X .0000 -.0003 .0000 .0014 -.0002 .0000 -.0004 .0002 .0000 .0019 .0004 .0000 + Y .0017 .0000 .0000 -.0004 .0024 .0000 .0002 .0002 .0000 .0007 .0019 .0000 + Z .0000 .0000 -.0001 .0000 .0000 -.0060 .0000 .0000 -.0014 .0000 .0000 -.0060 + 9 H X .1044 -.1026 .0000 .0024 -.0004 .0000 .0019 .0007 .0000 .0002 .0002 .0000 + Y -.1026 .4599 .0000 -.0002 .0014 .0000 .0004 .0019 .0000 .0002 -.0004 .0000 + Z .0000 .0000 .0368 .0000 .0000 -.0060 .0000 .0000 -.0060 .0000 .0000 -.0014 + 10 H X .0024 -.0002 .0000 .2822 .2052 .0000 -.0006 -.0014 .0000 .0007 .0006 .0000 + Y -.0004 .0014 .0000 .2052 .2822 .0000 .0006 .0007 .0000 -.0014 -.0006 .0000 + Z .0000 .0000 -.0060 .0000 .0000 .0368 .0000 .0000 -.0001 .0000 .0000 -.0001 + 11 H X .0019 .0004 .0000 -.0006 .0006 .0000 .4599 -.1026 .0000 .0000 -.0003 .0000 + Y .0007 .0019 .0000 -.0014 .0007 .0000 -.1026 .1044 .0000 .0017 .0000 .0000 + Z .0000 .0000 -.0060 .0000 .0000 -.0001 .0000 .0000 .0368 .0000 .0000 -.0001 + 12 H X .0002 .0002 .0000 .0007 -.0014 .0000 .0000 .0017 .0000 .1044 -.1026 .0000 + Y .0002 -.0004 .0000 .0006 -.0006 .0000 -.0003 .0000 .0000 -.1026 .4599 .0000 + Z .0000 .0000 -.0014 .0000 .0000 -.0001 .0000 .0000 -.0001 .0000 .0000 .0368 + + Times in cphfx cpu: 1327.5s wall: 1334.8s + + + Vibrational analysis via the FX method + + See chapter 2 in "Molecular Vibrations" by Wilson, Decius and Cross + + Vib: Default input used + + Nuclear Hessian passed symmetry test + + + + ---------------------------- Atom information ---------------------------- + atom # X Y Z mass + -------------------------------------------------------------------------- + C 1 1.8530490D+00 1.8530490D+00 0.0000000D+00 1.2000000D+01 + C 2 -2.5313120D+00 6.7826300D-01 0.0000000D+00 1.2000000D+01 + C 3 6.7826300D-01 -2.5313120D+00 0.0000000D+00 1.2000000D+01 + C 4 -1.8530490D+00 -1.8530490D+00 0.0000000D+00 1.2000000D+01 + C 5 2.5313120D+00 -6.7826300D-01 0.0000000D+00 1.2000000D+01 + C 6 -6.7826300D-01 2.5313120D+00 0.0000000D+00 1.2000000D+01 + H 7 3.2995530D+00 3.2995530D+00 0.0000000D+00 1.0078250D+00 + H 8 -4.5072740D+00 1.2077200D+00 0.0000000D+00 1.0078250D+00 + H 9 1.2077200D+00 -4.5072740D+00 0.0000000D+00 1.0078250D+00 + H 10 -3.2995530D+00 -3.2995530D+00 0.0000000D+00 1.0078250D+00 + H 11 4.5072740D+00 -1.2077200D+00 0.0000000D+00 1.0078250D+00 + H 12 -1.2077200D+00 4.5072740D+00 0.0000000D+00 1.0078250D+00 + -------------------------------------------------------------------------- + + + + + ---------------------------------------------------- + MASS-WEIGHTED NUCLEAR HESSIAN (Hartree/Bohr/Bohr/Kg) + ---------------------------------------------------- + + + 1 2 3 4 5 6 7 8 9 10 + ----- ----- ----- ----- ----- + 1 7.77183D+01 + 2 7.95608D+00 7.77183D+01 + 3 -1.66667D-13 8.33333D-14 1.56975D+01 + 4 -6.56882D+00 8.37930D-01-8.33333D-14 8.46084D+01 + 5 -1.12311D+01 1.14327D+01-8.33333D-14-3.97802D+00 7.08282D+01 + 6 0.00000D+00-2.50000D-13 8.74283D-01-1.66667D-13 4.16667D-13 1.56975D+01 + 7 1.14327D+01-1.12311D+01 1.66667D-13 2.43193D+00 1.64277D+01-8.33333D-14 7.08282D+01 + 8 8.37930D-01-6.56882D+00 0.00000D+00 4.35866D+00 2.43193D+00-8.33333D-14-3.97802D+00 8.46084D+01 + 9 0.00000D+00 0.00000D+00 8.74283D-01-8.33333D-14-8.33333D-14 8.74284D-01-8.33333D-14 1.66667D-13 1.56975D+01 + 10 -7.43528D+00 7.55461D+00-8.33333D-14-1.78085D+01-2.95114D+00 0.00000D+00-3.35119D+01 1.20175D+01 8.33333D-14 7.77183D+01 + 11 7.55461D+00-7.43528D+00 8.33333D-14 1.20175D+01-3.35119D+01 0.00000D+00-2.95114D+00-1.78085D+01-8.33333D-14 7.95608D+00 + 12 -8.33333D-14 0.00000D+00-1.00364D+00 1.66667D-13 8.33333D-14-7.25837D+00-2.50000D-13-1.66667D-13-7.25837D+00 8.33333D-14 + 13 -1.78085D+01 1.20175D+01 8.33333D-14-8.92803D-01-3.77731D+00 0.00000D+00-2.56602D+01-1.65507D+01 8.33333D-14-6.56882D+00 + 14 -2.95114D+00-3.35119D+01 0.00000D+00-3.77731D+00-1.39778D+01 0.00000D+00-1.58204D+00-2.56602D+01 8.33333D-14-1.12311D+01 + 15 0.00000D+00 1.66667D-13-7.25837D+00 8.33333D-14 1.66667D-13-1.00364D+00 2.50000D-13 8.33333D-14-7.25837D+00 0.00000D+00 + 16 -3.35119D+01-2.95114D+00-8.33333D-14-2.56602D+01-1.58204D+00 1.66667D-13-1.39778D+01-3.77731D+00-8.33333D-14 1.14327D+01 + 17 1.20175D+01-1.78085D+01-8.33333D-14-1.65507D+01-2.56602D+01 0.00000D+00-3.77731D+00-8.92803D-01 0.00000D+00 8.37930D-01 + 18 -8.33333D-14 8.33333D-14-7.25837D+00 0.00000D+00-3.33333D-13-7.25837D+00 0.00000D+00 0.00000D+00-1.00364D+00-1.66667D-13 + 19 -8.00230D+01-5.65969D+01 0.00000D+00-1.62837D+00 1.18053D+00 0.00000D+00-2.20944D-01 6.26928D-01 0.00000D+00 1.98221D-01 + 20 -5.65969D+01-8.00230D+01 0.00000D+00 6.26928D-01-2.20944D-01 0.00000D+00 1.18053D+00-1.62837D+00 0.00000D+00 4.40173D-01 + 21 0.00000D+00 0.00000D+00-1.53276D+01 0.00000D+00 0.00000D+00 3.03036D+00 0.00000D+00 0.00000D+00 3.03036D+00 0.00000D+00 + 22 -4.93860D-01-1.33810D+00 0.00000D+00-1.29037D+02 2.82984D+01 0.00000D+00 2.09856D-01 4.34372D-01 0.00000D+00-1.74815D-03 + 23 -7.84498D-01-1.35545D+00 0.00000D+00 2.82984D+01-3.10086D+01 0.00000D+00-1.19231D-01-2.05917D+00 0.00000D+00 1.14474D+01 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+ 18 .00000 .00000 .00000 .00000 .00000 .00000 + 19 .27576 -.00476 -.38881 .00015 .38725 -.27317 + 20 .27576 -.00210 -.38883 -.00334 .38723 -.27317 + 21 .00000 .00000 .00000 .00000 .00000 .00000 + 22 -.37673 -.46210 -.26197 -.45950 .26202 .37310 + 23 .10094 .12478 .06850 .12185 -.07243 -.09997 + 24 .00000 .00000 .00000 .00000 .00000 .00000 + 25 .10094 -.12355 .07069 -.12125 -.07343 -.09997 + 26 -.37673 .45741 -.27008 .45733 .26579 .37310 + 27 .00000 .00000 .00000 .00000 .00000 .00000 + 28 .27576 .00476 .38881 .00015 .38725 .27317 + 29 .27576 .00210 .38883 -.00334 .38723 .27317 + 30 .00000 .00000 .00000 .00000 .00000 .00000 + 31 -.37673 .46210 .26197 -.45950 .26202 -.37310 + 32 .10094 -.12478 -.06850 .12185 -.07243 .09997 + 33 .00000 .00000 .00000 .00000 .00000 .00000 + 34 .10094 .12355 -.07069 -.12125 -.07343 .09997 + 35 -.37673 -.45741 .27008 .45733 .26579 -.37310 + 36 .00000 .00000 .00000 .00000 .00000 .00000 + + + NWCHEM Input Module + ------------------- + + + + Summary of allocated global arrays + ---------------------------------- + + array 0 => real mo vectors(36,36) + + + GA Statistics for process 0 + ------------------------------ + + create destroy get put acc scatter gather read&inc +calls: 8784 8786 3.84e+04 1.78e+04 7.92e+04 111 0 0 +bytes total: 4.21e+07 3.29e+07 1.62e+07 2.73e+05 0.00e+00 0.00e+00 +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: 435456 bytes + + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 2958.7s wall: 2971.9s diff --git a/QA/tests/prop_h2o/prop_h2o.nw b/QA/tests/prop_h2o/prop_h2o.nw new file mode 100644 index 0000000000..389842cca5 --- /dev/null +++ b/QA/tests/prop_h2o/prop_h2o.nw @@ -0,0 +1,32 @@ +scratch_dir /scratch/mdupuis +title + h2o +geometry units au nocenter +o .00000000 -.00000000 .27143053 +h .00000000 1.88042809 -.83572213 +h .00000000 -1.48042809 -1.33572213 +end +basis segment noprint + H library sto-3g + O library sto-3g +end + charge 1 + scf + rohf + doublet + end + dft + mult 2 + end +property + dipole + quadrupole + octupole + esp + efield + efieldgrad + electrondensity +end +task scf +task property +eof diff --git a/QA/tests/prop_h2o/prop_h2o.out b/QA/tests/prop_h2o/prop_h2o.out new file mode 100644 index 0000000000..e682d29aee --- /dev/null +++ b/QA/tests/prop_h2o/prop_h2o.out @@ -0,0 +1,634 @@ + argument 1 = prop_h2o.nw + + + + + Northwest Computational Chemistry Package (NWChem) 2.1 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = hondo + program = nwchem + date = Tue Jun 24 13:10:32 1997 + + compiled = Tue Jun 24 13:09:57 PDT 1997 + source = /scratch/mdupuis/nwchem + input = prop_h2o.nw + prefix = prop_h2o. + data base = ./prop_h2o.db + status = startup + nproc = 1 + + + Memory information + ------------------ + + heap = 1572865 doubles + stack = 1572865 doubles + global = 3145728 doubles (allocated separately from heap & stack) + total = 6291458 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = /scratch/mdupuis + + + + NWCHEM Input Module + ------------------- + + + h2o + --- + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 o 8.0000 .00000000 .00000000 .27143053 + 2 h 1.0000 .00000000 1.88042809 -.83572213 + 3 h 1.0000 .00000000 -1.48042809 -1.33572213 + + Atomic Mass + ----------- + + o 15.994910 + h 1.007825 + + + Effective nuclear repulsion energy (a.u.) 7.6215870097 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + .0000000000 .4000000000 -.0000000200 + + NWChem SCF Module + ----------------- + + + h2o + + + + ao basis = "ao basis" + functions = 7 + atoms = 3 + closed shells = 4 + open shells = 1 + charge = 1.00 + wavefunction = ROHF + input vectors = atomic + output vectors = ./prop_h2o.movecs + use symmetry = F + symmetry adapt = F + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + H sto-3g 1 1 1s + O sto-3g 3 5 2s1p + + + + Forming initial guess at .3s + + Calling module = scf + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -74.71095592 + + Renormalizing density from 10.00 to 9 + + #quartets = 1.200D+02 #integrals = 2.600D+02 #direct = .0% #cached =100.0% + + + Integral file = /scratch/mdupuis/prop_h2o.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 2 Max. records in file = 6289 + No. of bits per label = 8 No. of bits per value = 32 + + + Non-variational initial energy + ------------------------------ + + Total energy = -69.409736 + 1-e energy = -107.019611 + 2-e energy = 29.988288 + HOMO = -.932253 + LUMO = -.193346 + + + Starting SCF solution at .5s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -74.5608462837 8.53D-01 6.74D-01 .5 + 2 -74.6423551686 1.78D-01 1.44D-01 .6 + 3 -74.6435900938 3.04D-02 2.46D-02 .7 + 4 -74.6436235209 7.26D-04 5.17D-04 .7 + 5 -74.6436236312 3.42D-06 2.52D-06 .8 + + + Final ROHF results + ------------------ + + Total SCF energy = -74.643623631219 + One-electron energy = -114.162756013554 + Two-electron energy = 31.897545372614 + Nuclear repulsion energy = 7.621587009721 + + Time for solution = .3s + + + Final eigenvalues + ----------------- + + 1 + 1 -20.9500 + 2 -1.7154 + 3 -1.0346 + 4 -.9608 + 5 -.6060 + 6 -.0349 + 7 .0444 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 2 Occ=2.000000D+00 E=-1.715450D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 2 .931848 1 O s 1 -.245686 1 O s + + Vector 3 Occ=2.000000D+00 E=-1.034632D+00 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 .727920 1 O py 6 .349576 2 H s + 7 -.348624 3 H s + + Vector 4 Occ=2.000000D+00 E=-9.607612D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 5 .826448 1 O pz 2 .374700 1 O s + 7 -.240543 3 H s 6 -.239098 2 H s + + Vector 5 Occ=1.000000D+00 E=-6.059876D-01 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 3 1.000000 1 O px + + Vector 6 Occ=0.000000D+00 E=-3.489194D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 7 .738294 3 H s 6 .726531 2 H s + 5 .615219 1 O pz 2 -.613297 1 O s + + Vector 7 Occ=0.000000D+00 E= 4.440431D-02 + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 4 .787308 1 O py 6 -.768025 2 H s + 7 .755632 3 H s + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 7.84 2.00 1.91 3.93 + 2 H 1 .58 .58 + 3 H 1 .58 .58 + + Mulliken analysis of the open-shell density + ------------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 O 8 1.00 .00 .00 1.00 + 2 H 1 .00 .00 + 3 H 1 .00 .00 + + Multipole analysis of the density + --------------------------------- + + L x y z total open nuclear + - - - - ----- ---- ------- + 0 0 0 0 1.000000 -1.000000 10.000000 + + 1 1 0 0 .000000 .000000 .000000 + 1 0 1 0 .199133 .000000 .400000 + 1 0 0 1 -1.082446 -.271431 .000000 + + 2 2 0 0 -3.543907 -.891272 .000000 + 2 1 1 0 .000000 .000000 .000000 + 2 1 0 1 .000000 .000000 .000000 + 2 0 2 0 -1.084717 -.297091 5.727677 + 2 0 1 1 .208226 .000000 .405925 + 2 0 0 2 -2.736100 -.370765 3.071981 + + + Parallel integral file used 1 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + Properties + ---------- + NWCHEM HND_PROP Module + ---------------------- + + + h2o + + + ----- property selection ----- + nodip = 0 noqdp = 0 nootp = 0 nopop = 1 nospin= 1 noloc = 1 nodpl = 1 nodhp = 1 nod2hp= 1 + nofpl = 1 nofhp = 1 nof2hp= 1 nosos = 1 noelp = 0 noelf = 0 noelfg= 0 noden = 0 nonmr = 1 noston= 1 + + --------------------- + Atomic weights (a.u.) + --------------------- + + 1 o 15.99491 + 2 h 1.00782 + 3 h 1.00782 + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + + Center of mass X = .0000000 Y = .0223830 Z = .1195449 + + Dipole moment 1.2149170218 A.U. ( W.R.T. center of mass) + DMX .0000000000 DMXEFC .0000000000 + DMY .1767498881 DMYEFC .0000000000 + DMZ -1.2019912008 DMZEFC .0000000000 + -EFC- dipole .0000000000 A.U. + Total dipole 1.2149170218 A.U. + + Dipole moment 3.0880343900 Debye(s) ( W.R.T. center of mass) + DMX .0000000000 DMXEFC .0000000000 + DMY .4492567995 DMYEFC .0000000000 + DMZ -3.0551799820 DMZEFC .0000000000 + -EFC- dipole .0000000000 DEBYE(S) + Total dipole 3.0880343900 DEBYE(S) + 1 a.u. = 2.541766 Debyes + + --------------------- + Atomic weights (a.u.) + --------------------- + + 1 o 15.99491 + 2 h 1.00782 + 3 h 1.00782 + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + + < R**2 > = 16.029717 a.u. ( 1 a.u. = 0.280023 10**(-16) cm**2 ) + ( also called diamagnetic susceptibility ) + + Center of mass X = .0000000 Y = .0223830 Z = .1195449 + + Second moments in atomic units ( W.R.T. center of mass) + QMXX -3.5439071397 QMXXEF .0000000000 QMXXT -3.5439071397 + QMYY -1.0931307814 QMYYEF .0000000000 QMYYT -1.0931307814 + QMZZ -2.4630073575 QMZZEF .0000000000 QMZZT -2.4630073575 + QMXY .0000000000 QMXYEF .0000000000 QMXYT .0000000000 + QMXZ .0000000000 QMXZEF .0000000000 QMXZT .0000000000 + QMYZ .2113251609 QMYZEF .0000000000 QMYZT .2113251609 + + Second moments in buckingham(s) ( W.R.T. center of mass) + QMXX -4.7662396952 QMXXEF .0000000000 QMXXT -4.7662396952 + QMYY -1.4701636123 QMYYEF .0000000000 QMYYT -1.4701636123 + QMZZ -3.3125256882 QMZZEF .0000000000 QMZZT -3.3125256882 + QMXY .0000000000 QMXYEF .0000000000 QMXYT .0000000000 + QMXZ .0000000000 QMXZEF .0000000000 QMXZT .0000000000 + QMYZ .2842135334 QMYZEF .0000000000 QMYZT .2842135334 + + Quadrupole moments in atomic units ( W.R.T. center of mass) + THXX -1.7658380703 THXXEF .0000000000 THXXT -1.7658380703 + THYY 1.9103264673 THYYEF .0000000000 THYYT 1.9103264673 + THZZ -.1444883970 THZZEF .0000000000 THZZT -.1444883970 + THXY .0000000000 THXYEF .0000000000 THXYT .0000000000 + THXZ .0000000000 THXZEF .0000000000 THXZT .0000000000 + THYZ .3169877413 THYZEF .0000000000 THYZT .3169877413 + + Quadrupole moments in buckingham(s) ( W.R.T. center of mass) + THXX -2.3748950449 THXXEF .0000000000 THXXT -2.3748950449 + THYY 2.5692190794 THYYEF .0000000000 THYYT 2.5692190794 + THZZ -.1943240345 THZZEF .0000000000 THZZT -.1943240345 + THXY .0000000000 THXYEF .0000000000 THXYT .0000000000 + THXZ .0000000000 THXZEF .0000000000 THXZT .0000000000 + THYZ .4263203001 THYZEF .0000000000 THYZT .4263203001 + + 1 a.u. = 1.344911 Buckinghams = 1.344911 10**(-26) esu*cm**2 + + --------------------- + Atomic weights (a.u.) + --------------------- + + 1 o 15.99491 + 2 h 1.00782 + 3 h 1.00782 + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + + Center of mass X = .0000000 Y = .0223830 Z = .1195449 + + Third moments in atomic units ( W.R.T. center of mass) + RXXX .0000000000 RXXXEF .0000000000 RXXXT .0000000000 + RYYY 1.4198061232 RYYYEF .0000000000 RYYYT 1.4198061232 + RZZZ -1.2640525654 RZZZEF .0000000000 RZZZT -1.2640525654 + RXXY -.0513804625 RXXYEF .0000000000 RXXYT -.0513804625 + RXXZ .3471756481 RXXZEF .0000000000 RXXZT .3471756481 + RYYX .0000000000 RYYXEF .0000000000 RYYXT .0000000000 + RYYZ -3.0917579811 RYYZEF .0000000000 RYYZT -3.0917579811 + RZZX .0000000000 RZZXEF .0000000000 RZZXT .0000000000 + RZZY -.7918268428 RZZYEF .0000000000 RZZYT -.7918268428 + RXYZ .0000000000 RXYZEF .0000000000 RXYZT .0000000000 + + Third moments in 10**(-34) esu*cm**3 ( W.R.T. center of mass) + RXXX .0000000000 RXXXEF .0000000000 RXXXT .0000000000 + RYYY 1.0104589802 RYYYEF .0000000000 RYYYT 1.0104589802 + RZZZ -.8996110421 RZZZEF .0000000000 RZZZT -.8996110421 + RXXY -.0365668586 RXXYEF .0000000000 RXXYT -.0365668586 + RXXZ .2470807426 RXXZEF .0000000000 RXXZT .2470807426 + RYYX .0000000000 RYYXEF .0000000000 RYYXT .0000000000 + RYYZ -2.2003670540 RYYZEF .0000000000 RYYZT -2.2003670540 + RZZX .0000000000 RZZXEF .0000000000 RZZXT .0000000000 + RZZY -.5635336621 RZZYEF .0000000000 RZZYT -.5635336621 + RXYZ .0000000000 RXYZEF .0000000000 RXYZT .0000000000 + + Octupole moments in atomic units ( W.R.T. center of mass) + OXXX .0000000000 OXXXEF .0000000000 OXXXT .0000000000 + OYYY 2.6846170811 OYYYEF .0000000000 OYYYT 2.6846170811 + OZZZ 2.8528209341 OZZZEF .0000000000 OZZZT 2.8528209341 + OXXY -.4167505651 OXXYEF .0000000000 OXXYT -.4167505651 + OXXZ 2.8722565694 OXXZEF .0000000000 OXXZT 2.8722565694 + OYYX .0000000000 OYYXEF .0000000000 OYYXT .0000000000 + OYYZ -5.7250775035 OYYZEF .0000000000 OYYZT -5.7250775035 + OZZX .0000000000 OZZXEF .0000000000 OZZXT .0000000000 + OZZY -2.2678665159 OZZYEF .0000000000 OZZYT -2.2678665159 + OXYZ .0000000000 OXYZEF .0000000000 OXYZT .0000000000 + + Octupole moments in 10**(-34) esu*cm**3 ( W.R.T. center of mass) + OXXX .0000000000 OXXXEF .0000000000 OXXXT .0000000000 + OYYY 1.9106097612 OYYYEF .0000000000 OYYYT 1.9106097612 + OZZZ 2.0303184250 OZZZEF .0000000000 OZZZT 2.0303184250 + OXXY -.2965963762 OXXYEF .0000000000 OXXYT -.2965963762 + OXXZ 2.0441505334 OXXZEF .0000000000 OXXZT 2.0441505334 + OYYX .0000000000 OYYXEF .0000000000 OYYXT .0000000000 + OYYZ -4.0744689583 OYYZEF .0000000000 OYYZT -4.0744689583 + OZZX .0000000000 OZZXEF .0000000000 OZZXT .0000000000 + OZZY -.5635336621 OZZYEF .0000000000 OZZYT -.5635336621 + OXYZ .0000000000 OXYZEF .0000000000 OXYZT .0000000000 + + 1 a.u. = 0.711688 10**(-34) esu*cm**3 + + --------------------------------------------- + Electrostatic potential/diamagnetic shielding + --------------------------------------------- + + 1 a.u. = 9.07618 esu/cm ( or statvolts ) + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + + No grid defined. + Point X Y Z Potential(a.u.) Diamagnetic shielding(a.u.) + 1 .00000 .00000 .27143 -21.350336 22.266247 + 2 .00000 1.88043 -.83572 -.502543 4.462950 + 3 .00000 -1.48043 -1.33572 -.502303 4.457788 + 4 .00000 .02238 .11954 35.812867 17.252239 + + -------------- + Electric field + -------------- + + 1 a.u. = 0.171524 10**(-8) dyn/esu + + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + Atom X Y Z Electric field (a.u.) + X Y Z Field + ------------------------------------------------------------------------------------------------ + 1 .00000 .00000 .27143 .000000 -.043506 .291224 .294456 + 2 .00000 1.88043 -.83572 .000000 .021786 .020256 .029748 + 3 .00000 -1.48043 -1.33572 .000000 -.026318 .013458 .029560 + + ----------------------- + Electric field gradient + ----------------------- + + 1 a.u. = 0.324123 10**(16) esu/cm**3 ( or statvolts/cm**2 ) = 0.97174 10**(22) v/m**2 + + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + Atom X Y Z Electric field gradient in molecular frame (a.u.) + XX YY ZZ XY XZ YZ + ------------------------------------------------------------------------------------------------------------------------------ + 1 .00000 .00000 .27143 -.841764 -.234492 1.076256 .000000 .000000 -.197529 + 2 .00000 1.88043 -.83572 .050716 -.081983 .031267 .000000 .000000 .059935 + 3 .00000 -1.48043 -1.33572 .049996 -.038911 -.011085 .000000 .000000 -.080144 + + Atom Principal components of the -EFG- tensor (a.u.) Asymmetry parameter eta + -------------------------------------------------------------------------------------- + 1 -.263613 -.841764 1.105376 .523035 + 2 .050716 .057096 -.107811 .059177 + 3 .049996 .056345 -.106341 .059703 + + Orientation ( in degrees ) of the principal axis of -EFG- tensor w.r.t absolute (molecular) frame + + Atom = 1 + ------ + 90.000000 .000000 90.000000 + 8.386367 90.000000 98.386367 + 81.613633 90.000000 8.386367 + + Atom = 2 + ------ + .000000 90.000000 90.000000 + 90.000000 66.686712 23.313288 + 90.000000 23.313288 113.313288 + + Atom = 3 + ------ + .000000 90.000000 90.000000 + 90.000000 130.075936 40.075936 + 90.000000 40.075936 49.924064 + + --------------------- + Electron/spin density + --------------------- + + 1 a.u. = 4.80286 10**(-10) esu + + No grid defined. + + Read molecular orbitals from ./prop_h2o.movecs + + + Read molecular orbitals from ./prop_h2o.movecs + + + Total electron density + ---------------------- + Point X Y Z Density (a.u.) + 1 .00000 .00000 .27143 193.696190 + 2 .00000 1.88043 -.83572 .213402 + 3 .00000 -1.48043 -1.33572 .213051 + 4 .00000 .02238 .11954 27.464480 + + + 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: 290 304 1335 694 828 12 0 0 +bytes total: 1.94e+05 6.75e+04 8.10e+04 3.84e+02 0.00e+00 0.00e+00 +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: 8960 bytes + + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 1.1s wall: 1.2s diff --git a/QA/tests/scf_feco5/MPP b/QA/tests/scf_feco5/MPP new file mode 100644 index 0000000000..c61cbab62e --- /dev/null +++ b/QA/tests/scf_feco5/MPP @@ -0,0 +1 @@ +NPROC 5 diff --git a/QA/tests/scf_feco5/scf_feco5.nw b/QA/tests/scf_feco5/scf_feco5.nw new file mode 100644 index 0000000000..3b5fa8cf23 --- /dev/null +++ b/QA/tests/scf_feco5/scf_feco5.nw @@ -0,0 +1,52 @@ +echo + +start scf_feco5 + +# Sequential test of semi-direct SCF ... to run in parallel it is +# necessary to reduce the file sizes below by a factor of NPROC. + +#fe(co)5 SCF total energy -1816.677508 ... should vary by 1 or 2 in last D.P. + +# There is a total of 2 million integrals + +geometry print units au + symmetry group d3h + + fe 0.0 0.0 0.0 + + c 0.0 0.0 3.414358 + o 0.0 0.0 5.591323 + + c 2.4417087 2.4417087 0.0 + o 3.9810552 3.9810552 0.0 +end + +basis nosegment noprint + fe library 3-21g + o library 3-21g + c library 3-21g +end + +title ; case s2: fe(co)5 --- Default SCF ... usually disk resident +task scf + +title; case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching +scf; vectors atomic; semidirect memsize 0 filesize 300000; end +task scf + +title; case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching +scf; vectors atomic; semidirect memsize 0 filesize 200000; end +task scf + +title; case s3c: fe(co)5 --- Semi-direct SCF ... 25% caching +scf; vectors atomic; semidirect memsize 0 filesize 100000; end +task scf + +title; case s4: fe(co)5 --- Fully-direct SCF +scf; vectors atomic; direct; end +task scf + + + + + diff --git a/QA/tests/scf_feco5/scf_feco5.out b/QA/tests/scf_feco5/scf_feco5.out new file mode 100644 index 0000000000..b935b26d66 --- /dev/null +++ b/QA/tests/scf_feco5/scf_feco5.out @@ -0,0 +1,3297 @@ + argument 1 = scf_feco5.nw + + + +============================== echo of input deck ============================== +echo + +start scf_feco5 + +# Sequential test of semi-direct SCF ... to run in parallel it is +# necessary to reduce the file sizes below by a factor of NPROC. + +#fe(co)5 SCF total energy -1816.677508 ... should vary by 1 or 2 in last D.P. + +# There is a total of 2 million integrals + +geometry print units au + symmetry group d3h + + fe 0.0 0.0 0.0 + + c 0.0 0.0 3.414358 + o 0.0 0.0 5.591323 + + c 2.4417087 2.4417087 0.0 + o 3.9810552 3.9810552 0.0 +end + +basis nosegment noprint + fe library 3-21g + o library 3-21g + c library 3-21g +end + +title ; case s2: fe(co)5 --- Default SCF ... usually disk resident +task scf + +title; case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching +scf; vectors atomic; semidirect memsize 0 filesize 300000; end +task scf + +title; case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching +scf; vectors atomic; semidirect memsize 0 filesize 200000; end +task scf + +title; case s3c: fe(co)5 --- Semi-direct SCF ... 25% caching +scf; vectors atomic; semidirect memsize 0 filesize 100000; end +task scf + +title; case s4: fe(co)5 --- Fully-direct SCF +scf; vectors atomic; direct; end +task scf + + + + + +================================================================================ + + + + + + + Northwest Computational Chemistry Package (NWChem) 3.0 + ------------------------------------------------------ + + + Environmental Molecular Sciences Laboratory + Pacific Northwest National Laboratory + Richland, WA 99352 + + + + + + COPYRIGHT (C) 1994, 1995, 1996, 1997 + Pacific Northwest National Laboratory, + Battelle Memorial Institute. + + >>> All Rights Reserved <<< + + + DISCLAIMER + ---------- + + This material was prepared as an account of work sponsored + by an agency of the United States Government. Neither the + United States Government nor the United States Department + of Energy, nor Battelle, nor any of their employees, MAKES + ANY WARRANTY, EXPRESS OR IMPLIED, OR ASSUMES ANY LEGAL + LIABILITY OR RESPONSIBILITY FOR THE ACCURACY, COMPLETENESS, + OR USEFULNESS OF ANY INFORMATION, APPARATUS, PRODUCT, + SOFTWARE, OR PROCESS DISCLOSED, OR REPRESENTS THAT ITS USE + WOULD NOT INFRINGE PRIVATELY OWNED RIGHTS. + + + LIMITED USE + ----------- + + This software (including any documentation) is being made + available to you for your internal use only, solely for use + in performance of work directly for the U.S. Federal + Government or work under contracts with the U.S. Department + of Energy or other U.S. Federal Government agencies. This + software is a version which has not yet been evaluated and + cleared for commercialization. Adherence to this notice + may be necessary for the author, Battelle Memorial + Institute, to successfully assert copyright in and + commercialize this software. This software is not intended + for duplication or distribution to third parties without + the permission of the Manager of Software Products at + Pacific Northwest National Laboratory, Richland, + Washington, 99352. + + + ACKNOWLEDGMENT + -------------- + + This software and its documentation were produced with + Government support under Contract Number DE-AC06-76RLO-1830 + awarded by the United States Department of Energy. The + Government retains a paid-up non-exclusive, irrevocable + worldwide license to reproduce, prepare derivative works, + perform publicly and display publicly by or for the + Government, including the right to distribute to other + Government contractors. + + + Job information + --------------- + + hostname = et0502.nwmpp1.emsl.pnl.gov + program = /u/d3g681/nwchem/bin/SP1/nwchem + date = Wed Jun 25 11:54:23 1997 + + compiled = Tue Jun 24 19:48:51 PDT 1997 + source = /u/d3g681/nwchem + input = scf_feco5.nw + prefix = scf_feco5. + data base = ./scf_feco5.db + status = startup + nproc = 4 + + + Memory information + ------------------ + + heap = 8847361 doubles + stack = 2949121 doubles + global = 11796491 doubles (allocated from within heap+stack) + total = 11796482 doubles + verify = yes + hardfail = no + + + Directory information + --------------------- + + 0 permanent = . + 0 scratch = . + + + + NWCHEM Input Module + ------------------- + + + + + Geometry "geometry" -> "" + ------------------------- + + Output coordinates in a.u. (scale by 1.000000000 to convert to a.u.) + + No. Tag Charge X Y Z + ---- ---------------- ---------- -------------- -------------- -------------- + 1 fe 26.0000 .00000000 .00000000 .00000000 + 2 c 6.0000 .00000000 .00000000 3.41435800 + 3 c 6.0000 .00000000 .00000000 -3.41435800 + 4 o 8.0000 .00000000 .00000000 5.59132300 + 5 o 8.0000 .00000000 .00000000 -5.59132300 + 6 c 6.0000 2.44170870 2.44170870 .00000000 + 7 c 6.0000 -3.33543611 .89372741 .00000000 + 8 c 6.0000 .89372741 -3.33543611 .00000000 + 9 o 8.0000 3.98105520 3.98105520 .00000000 + 10 o 8.0000 -5.43822254 1.45716734 .00000000 + 11 o 8.0000 1.45716734 -5.43822254 .00000000 + + Atomic Mass + ----------- + + fe 55.934900 + c 12.000000 + o 15.994910 + + + Effective nuclear repulsion energy (a.u.) 798.4956180942 + + Nuclear Dipole moment (a.u.) + ---------------------------- + X Y Z + ---------------- ---------------- ---------------- + .0000000000 .0000000000 .0000000000 + + Symmetry information + -------------------- + + Group name D3h + Group number 27 + Group order 12 + No. of unique centers 5 + + Symmetry unique atoms + + 1 2 4 6 9 + + case s2: fe(co)5 --- Default SCF ... usually disk resident + ----------------------------------------------------------- + + NWChem SCF Module + ----------------- + + + case s2: fe(co)5 --- Default SCF ... usually disk resident + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 1.1s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = ./scf_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 25 Max. records in file = 8857 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 2.716D+04 #integrals = 1.961D+06 #direct = .0% #cached =100.0% + + +File balance: exchanges= 0 moved= 0 time= .0 + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435745 + HOMO = -.233831 + LUMO = -.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 6.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884277025 1.87D+00 5.01D-01 6.9 + 2 -1816.6015403462 7.93D-01 2.38D-01 10.2 + 3 -1816.6471674222 5.87D-01 2.10D-01 11.9 + 4 -1816.6610524701 3.07D-01 8.71D-02 15.7 + 5 -1816.6771049903 7.70D-02 3.79D-02 21.9 + 6 -1816.6775046088 4.02D-03 1.50D-03 26.5 + 7 -1816.6775077169 1.84D-05 6.68D-06 33.5 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677507716891 + One-electron energy = -4092.290760166209 + Two-electron energy = 1477.117634355128 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 28.6s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -.8706 + 26 -.8228 + 27 -.8008 + 28 -.8008 + 29 -.7991 + 30 -.7302 + 31 -.6834 + 32 -.6834 + 33 -.6770 + 34 -.6765 + 35 -.6765 + 36 -.6546 + 37 -.6546 + 38 -.6418 + 39 -.6322 + 40 -.6322 + 41 -.6288 + 42 -.6288 + 43 -.6193 + 44 -.6050 + 45 -.4815 + 46 -.4815 + 47 -.3311 + 48 -.3311 + 49 .0763 + 50 .0763 + 51 .0986 + 52 .1049 + 53 .1093 + 54 .1093 + 55 .1213 + 56 .1242 + 57 .1242 + 58 .1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706147D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .302347 3 C ls 35 .302347 2 C ls + 6 -.211003 1 Fe ls 53 -.208837 4 O ls + 62 -.208837 5 O ls 80 .206866 7 C ls + 71 .206866 6 C ls 89 .206866 8 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227911D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .357608 3 C ls 35 -.357608 2 C ls + 62 -.332295 5 O ls 53 .332295 4 O ls + 61 .244330 5 O lz 52 .244330 4 O lz + 65 .216737 5 O lz 56 .216737 4 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .334017 8 C ls 116 -.332250 11 O ls + 80 -.312988 7 C ls 107 .311332 10 O ls + 114 .238183 11 O ly 104 -.223213 10 O lx + 118 .217109 11 O ly 108 -.203325 10 O lx + + Vector 28 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .373549 6 C ls 98 -.371573 9 O ls + 80 -.204986 7 C ls 107 .203902 10 O ls + 96 -.194956 9 O ly 95 -.194895 9 O lx + 99 -.178222 9 O lx 100 -.177941 9 O ly + 89 -.168563 8 C ls 116 .167671 11 O ls + + Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 .210119 4 O ls 62 .210119 5 O ls + 61 -.195828 5 O lz 52 .195828 4 O lz + 89 .195230 8 C ls 80 .195230 7 C ls + 71 .195230 6 C ls 65 -.184963 5 O lz + 56 .184963 4 O lz 98 -.178898 9 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 .202702 3 C lz 34 -.202702 2 C lz + 61 -.195104 5 O lz 52 .195104 4 O lz + 56 .179477 4 O lz 65 -.179477 5 O lz + 114 -.164057 11 O ly 104 -.164057 10 O lx + 6 -.152766 1 Fe ls 108 -.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833725D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .212698 1 Fe dxz 12 .207883 1 Fe dxz + 54 .202465 4 O lx 63 -.202465 5 O lx + 59 -.198115 5 O lx 50 .198115 4 O lx + 20 .160901 1 Fe dyz 14 .157258 1 Fe dyz + 55 .153160 4 O ly 64 -.153160 5 O ly + + Vector 32 Occ=2.000000D+00 E=-6.833725D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .212698 1 Fe dyz 14 .207883 1 Fe dyz + 55 .202465 4 O ly 64 -.202465 5 O ly + 60 -.198115 5 O ly 51 .198115 4 O ly + 18 -.160901 1 Fe dxz 12 -.157258 1 Fe dxz + 63 .153160 5 O lx 54 -.153160 4 O lx + + Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .332188 2 C ls 44 -.332188 3 C ls + 43 -.228306 3 C lz 34 -.228306 2 C lz + 52 .174131 4 O lz 61 .174131 5 O lz + 9 -.169746 1 Fe lz 38 -.160559 2 C lz + 47 -.160559 3 C lz 56 .158358 4 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .205003 8 C ls 64 -.197223 5 O ly + 55 -.197223 4 O ly 60 -.189922 5 O ly + 51 -.189922 4 O ly 80 -.183088 7 C ls + 87 .163821 8 C ly 63 .162081 5 O lx + 54 .162081 4 O lx 59 .156081 5 O lx + + Vector 35 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .224064 6 C ls 63 .197223 5 O lx + 54 .197223 4 O lx 50 .189922 4 O lx + 59 .189922 5 O lx 64 .162081 5 O ly + 55 .162081 4 O ly 60 .156081 5 O ly + 51 .156081 4 O ly + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .327802 10 O ly 105 .317392 10 O ly + 78 .197292 7 C ly 117 .193243 11 O lx + 113 .187753 11 O lx 82 .184059 7 C ly + 17 -.180089 1 Fe dxy 11 -.159995 1 Fe dxy + 99 -.150977 9 O lx + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 .264785 11 O lx 113 .255904 11 O lx + 100 -.235218 9 O ly 96 -.228709 9 O ly + 99 .192083 9 O lx 95 .184966 9 O lx + 86 .181622 8 C lx 68 .163543 6 C lx + 90 .163167 8 C lx + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .267422 10 O ly 117 -.267422 11 O lx + 113 -.250407 11 O lx 105 .250407 10 O ly + 99 .195767 9 O lx 100 -.195767 9 O ly + 95 .183310 9 O lx 96 -.183310 9 O ly + + Vector 39 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 .326954 9 O lz 97 .307684 9 O lz + 70 .188795 6 C lz 74 .182905 6 C lz + 119 -.170051 11 O lz 115 -.160029 11 O lz + 110 -.156903 10 O lz + + Vector 40 Occ=2.000000D+00 E=-6.322427D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 .286946 10 O lz 119 -.279355 11 O lz + 106 .270034 10 O lz 115 -.262890 11 O lz + 79 .165693 7 C lz 88 -.161310 8 C lz + 83 .160524 7 C lz 92 -.156277 8 C lz + + Vector 41 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .361805 8 C ls 80 -.345193 7 C ls + 87 .226089 8 C ly 77 -.217054 7 C lx + 91 .168364 8 C ly 81 -.161844 7 C lx + 55 .152008 4 O ly 64 .152008 5 O ly + + Vector 42 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .408186 6 C ls 17 .224107 1 Fe dxy + 80 -.218479 7 C ls 11 .200057 1 Fe dxy + 89 -.189707 8 C ls 69 -.182731 6 C ly + 68 -.179473 6 C lx 63 -.152008 5 O lx + 54 -.152008 4 O lx + + Vector 43 Occ=2.000000D+00 E=-6.193136D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .347212 2 C ls 44 .347212 3 C ls + 71 -.268284 6 C ls 80 -.268284 7 C ls + 89 -.268284 8 C ls 34 -.198417 2 C lz + 43 .198417 3 C lz 21 .195139 1 Fe dzz + 87 -.177194 8 C ly 77 -.177194 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050383D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .284854 2 C ls 44 -.284854 3 C ls + 101 -.227715 9 O lz 110 -.227715 10 O lz + 119 -.227715 11 O lz 97 -.210987 9 O lz + 115 -.210987 11 O lz 106 -.210987 10 O lz + 43 -.185393 3 C lz 34 -.185393 2 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815073D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .895950 1 Fe dxz 12 .873800 1 Fe dxz + 20 .197467 1 Fe dyz 14 .192585 1 Fe dyz + 63 .167564 5 O lx 54 -.167564 4 O lx + 110 .154912 10 O lz + + Vector 46 Occ=2.000000D+00 E=-4.815073D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .895950 1 Fe dyz 14 .873800 1 Fe dyz + 18 -.197467 1 Fe dxz 12 -.192585 1 Fe dxz + 119 .174357 11 O lz 55 -.167564 4 O ly + 64 .167564 5 O ly + + Vector 47 Occ=2.000000D+00 E=-3.311259D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .723303 1 Fe lx 24 -.390685 1 Fe ly + 16 .336791 1 Fe dxx 19 -.336791 1 Fe dyy + 10 .317150 1 Fe dxx 13 -.317150 1 Fe dyy + 80 .206017 7 C ls 17 -.201120 1 Fe dxy + 11 -.189391 1 Fe dxy 100 .163863 9 O ly + + Vector 48 Occ=2.000000D+00 E=-3.311259D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .723303 1 Fe ly 17 -.673582 1 Fe dxy + 11 -.634299 1 Fe dxy 23 .390685 1 Fe lx + 109 -.214290 10 O ly 71 -.202909 6 C ls + 117 -.159849 11 O lx 105 -.155351 10 O ly + 89 .153923 8 C ls + + Vector 49 Occ=0.000000D+00 E= 7.628353D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 .405201 1 Fe dxz 18 .386573 1 Fe dxz + 83 .311587 7 C lz 45 .298987 3 C lx + 36 -.298987 2 C lx 110 -.255127 10 O lz + 63 -.229269 5 O lx 54 .229269 4 O lx + 92 -.199943 8 C lz 14 -.182887 1 Fe dyz + + Vector 50 Occ=0.000000D+00 E= 7.628353D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 .405201 1 Fe dyz 20 .386573 1 Fe dyz + 37 -.298987 2 C ly 46 .298987 3 C ly + 74 -.295332 6 C lz 92 .244352 8 C lz + 101 .241818 9 O lz 55 .229269 4 O ly + 64 -.229269 5 O ly 119 -.200076 11 O lz + + Vector 51 Occ=0.000000D+00 E= 9.863526D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.202279 1 Fe ls 22 -1.364420 1 Fe ls + 89 -.224507 8 C ls 71 -.224507 6 C ls + 80 -.224507 7 C ls 44 -.170322 3 C ls + 35 -.170322 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.309588 1 Fe lz 25 -.400114 1 Fe lz + 35 -.341397 2 C ls 44 .341397 3 C ls + 101 -.179071 9 O lz 110 -.179071 10 O lz + 119 -.179071 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.115153 1 Fe lx 28 -.719073 1 Fe ly + 23 -.587751 1 Fe lx 24 .378994 1 Fe ly + 80 .305299 7 C ls 89 -.237613 8 C ls + 54 -.168154 4 O lx 63 -.168154 5 O lx + 81 -.165252 7 C lx 45 .161036 3 C lx + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.115153 1 Fe ly 27 .719073 1 Fe lx + 24 -.587751 1 Fe ly 23 -.378994 1 Fe lx + 71 -.313451 6 C ls 11 .278671 1 Fe dxy + 17 .268354 1 Fe dxy 89 .215343 8 C ls + 64 -.168154 5 O ly 55 -.168154 4 O ly + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 .403846 7 C ly 90 -.403846 8 C lx + 73 -.295635 6 C ly 72 .295635 6 C lx + 109 -.285720 10 O ly 117 .285720 11 O lx + 86 -.260070 8 C lx 78 .260070 7 C ly + 100 .209162 9 O ly 99 -.209162 9 O lx + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .718024 1 Fe ly 37 -.414469 2 C ly + 46 -.414469 3 C ly 24 -.376321 1 Fe ly + 27 -.361020 1 Fe lx 55 .258747 4 O ly + 64 .258747 5 O ly 33 -.257725 2 C ly + 42 -.257725 3 C ly 36 .208393 2 C lx + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .718024 1 Fe lx 36 -.414469 2 C lx + 45 -.414469 3 C lx 23 -.376321 1 Fe lx + 28 .361020 1 Fe ly 54 .258747 4 O lx + 63 .258747 5 O lx 41 -.257725 3 C lx + 32 -.257725 2 C lx 37 -.208393 2 C ly + + Vector 58 Occ=0.000000D+00 E= 1.381888D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.419023 1 Fe lz 29 -1.157072 1 Fe lz + 44 .491323 3 C ls 35 -.491323 2 C ls + 47 .388577 3 C lz 38 .388577 2 C lz + 74 .272236 6 C lz 83 .272236 7 C lz + 92 .272236 8 C lz 70 .231566 6 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .435561 1 Fe lx 73 .308112 6 C ly + 90 -.307374 8 C lx 72 -.295472 6 C lx + 16 .288781 1 Fe dxx 19 -.288781 1 Fe dyy + 80 -.287367 7 C ls 13 -.274609 1 Fe dyy + 10 .274609 1 Fe dxx 23 -.267652 1 Fe lx + + Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .577562 1 Fe dxy 11 .549219 1 Fe dxy + 28 -.435561 1 Fe ly 82 .420542 7 C ly + 90 .301240 8 C lx 71 -.282959 6 C ls + 78 .274968 7 C ly 24 .267652 1 Fe ly + 109 -.267404 10 O ly 27 -.234994 1 Fe lx + + Vector 61 Occ=0.000000D+00 E= 2.046552D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 .462498 6 C lz 92 -.368032 8 C lz + 46 .331826 3 C ly 37 -.331826 2 C ly + 101 -.313635 9 O lz 70 .308256 6 C lz + 119 .249575 11 O lz 88 -.245294 8 C lz + 42 .233944 3 C ly 33 -.233944 2 C ly + + Vector 62 Occ=0.000000D+00 E= 2.046552D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 .479507 7 C lz 45 -.331826 3 C lx + 36 .331826 2 C lx 110 -.325170 10 O lz + 92 -.321563 8 C lz 79 .319592 7 C lz + 41 -.233944 3 C lx 32 .233944 2 C lx + 119 .218063 11 O lz 63 .216168 5 O lx + + Vector 63 Occ=0.000000D+00 E= 2.805610D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 .523678 1 Fe dzz 35 -.509030 2 C ls + 44 -.509030 3 C ls 62 .493867 5 O ls + 53 .493867 4 O ls 15 .472782 1 Fe dzz + 22 -.427704 1 Fe ls 47 .426302 3 C lz + 38 -.426302 2 C lz 80 .357229 7 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961045D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.252679 1 Fe lz 38 1.887974 2 C lz + 47 1.887974 3 C lz 29 -1.310400 1 Fe lz + 53 -1.054874 4 O ls 62 1.054874 5 O ls + 44 .974391 3 C ls 35 -.974391 2 C ls + 92 -.408064 8 C lz 83 -.408064 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028711D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389133 1 Fe ls 35 -1.201636 2 C ls + 44 -1.201636 3 C ls 71 -1.074803 6 C ls + 89 -1.074803 8 C ls 80 -1.074803 7 C ls + 62 .626845 5 O ls 53 .626845 4 O ls + 26 .578774 1 Fe ls 98 .484522 9 O ls + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 .94 .21 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + + Parallel integral file used 62 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching + ----------------------------------------------------- + + NWChem SCF Module + ----------------- + + + case s3a: fe(co)5 --- Semi-direct SCF ... 75% caching + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 37.2s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = ./scf_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 0 Max. records in file = 8 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 2.529D+04 #integrals = 1.694D+06 #direct = 39.0% #cached = 61.0% + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -.233831 + LUMO = -.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 43.7s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884196610 1.87D+00 5.01D-01 43.1 + 2 -1816.6015412407 7.93D-01 2.38D-01 47.2 + 3 -1816.6471698423 5.87D-01 2.10D-01 49.4 + 4 -1816.6610543197 3.07D-01 9.47D-02 54.5 + 5 -1816.6771069618 7.70D-02 3.79D-02 63.1 + 6 -1816.6775065891 4.02D-03 1.08D-03 69.3 + 7 -1816.6775096964 1.84D-05 6.67D-06 79.9 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677509696430 + One-electron energy = -4092.290758581063 + Two-electron energy = 1477.117630790442 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 39.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -.8706 + 26 -.8228 + 27 -.8008 + 28 -.8008 + 29 -.7991 + 30 -.7302 + 31 -.6834 + 32 -.6834 + 33 -.6770 + 34 -.6765 + 35 -.6765 + 36 -.6546 + 37 -.6546 + 38 -.6418 + 39 -.6322 + 40 -.6322 + 41 -.6288 + 42 -.6288 + 43 -.6193 + 44 -.6050 + 45 -.4815 + 46 -.4815 + 47 -.3311 + 48 -.3311 + 49 .0763 + 50 .0763 + 51 .0986 + 52 .1049 + 53 .1093 + 54 .1093 + 55 .1213 + 56 .1242 + 57 .1242 + 58 .1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706148D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .302347 2 C ls 44 .302347 3 C ls + 6 -.211002 1 Fe ls 53 -.208837 4 O ls + 62 -.208837 5 O ls 71 .206865 6 C ls + 80 .206865 7 C ls 89 .206865 8 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227912D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .357609 2 C ls 44 -.357609 3 C ls + 53 -.332295 4 O ls 62 .332295 5 O ls + 61 -.244330 5 O lz 52 -.244330 4 O lz + 56 -.216736 4 O lz 65 -.216736 5 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .340394 8 C ls 116 -.338592 11 O ls + 71 -.304677 6 C ls 98 .303065 9 O ls + 114 .242558 11 O ly 118 .222052 11 O ly + 95 .159300 9 O lx 96 .158674 9 O ly + 85 .150304 8 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .372432 7 C ls 107 -.370461 10 O ls + 104 .265458 10 O lx 108 .242624 10 O lx + 71 -.217147 6 C ls 98 .215998 9 O ls + 76 .164450 7 C ls 89 -.155284 8 C ls + 116 .154463 11 O ls + + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 .210119 4 O ls 62 .210119 5 O ls + 61 -.195828 5 O lz 52 .195828 4 O lz + 80 .195231 7 C ls 89 .195231 8 C ls + 71 .195231 6 C ls 65 -.184963 5 O lz + 56 .184963 4 O lz 98 -.178899 9 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302357D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 .202702 3 C lz 34 -.202702 2 C lz + 61 -.195104 5 O lz 52 .195104 4 O lz + 56 .179477 4 O lz 65 -.179477 5 O lz + 104 -.164057 10 O lx 114 -.164057 11 O ly + 6 -.152767 1 Fe ls 108 -.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .266692 1 Fe dyz 14 .260654 1 Fe dyz + 55 .253861 4 O ly 64 -.253861 5 O ly + 60 -.248406 5 O ly 51 .248406 4 O ly + 33 .170153 2 C ly 42 -.170153 3 C ly + 37 .162898 2 C ly 46 -.162898 3 C ly + + Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .266692 1 Fe dxz 12 .260654 1 Fe dxz + 54 .253861 4 O lx 63 -.253861 5 O lx + 59 -.248406 5 O lx 50 .248406 4 O lx + 32 .170153 2 C lx 41 -.170153 3 C lx + 36 .162898 2 C lx 45 -.162898 3 C lx + + Vector 33 Occ=2.000000D+00 E=-6.769748D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .332187 2 C ls 44 -.332187 3 C ls + 43 -.228306 3 C lz 34 -.228306 2 C lz + 52 .174131 4 O lz 61 .174131 5 O lz + 9 -.169746 1 Fe lz 38 -.160558 2 C lz + 47 -.160558 3 C lz 65 .158358 5 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .223128 6 C ls 64 .202939 5 O ly + 55 .202939 4 O ly 60 .195427 5 O ly + 51 .195427 4 O ly 54 .154864 4 O lx + 63 .154864 5 O lx + + Vector 35 Occ=2.000000D+00 E=-6.764663D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .208225 7 C ls 63 -.202939 5 O lx + 54 -.202939 4 O lx 50 -.195427 4 O lx + 59 -.195427 5 O lx 89 -.178244 8 C ls + 77 .166129 7 C lx 64 .154864 5 O ly + 55 .154864 4 O ly + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .299177 10 O ly 105 .290003 10 O ly + 117 .284509 11 O lx 113 .275872 11 O lx + 17 -.201740 1 Fe dxy 11 -.179230 1 Fe dxy + 78 .164659 7 C ly 82 .157956 7 C ly + 86 .152509 8 C lx + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 .241687 9 O ly 99 -.236985 9 O lx + 96 .234088 9 O ly 95 -.229320 9 O lx + 117 -.162814 11 O lx 113 -.156949 11 O lx + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .267422 10 O ly 117 -.267422 11 O lx + 113 -.250407 11 O lx 105 .250407 10 O ly + 99 .195767 9 O lx 100 -.195767 9 O ly + 95 .183310 9 O lx 96 -.183310 9 O ly + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 .326640 11 O lz 115 .307389 11 O lz + 88 .188614 8 C lz 92 .182730 8 C lz + 110 -.177350 10 O lz 64 -.167805 5 O ly + 55 .167805 4 O ly 106 -.166897 10 O lz + 60 -.154913 5 O ly 51 .154913 4 O ly + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 .290979 9 O lz 110 -.274779 10 O lz + 97 .273829 9 O lz 106 -.258584 10 O lz + 70 .168022 6 C lz 63 .167805 5 O lx + 54 -.167805 4 O lx 74 .162780 6 C lz + 79 -.158668 7 C lz 59 .154913 5 O lx + + Vector 41 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .408438 7 C ls 77 .247242 7 C lx + 71 -.211472 6 C ls 63 .200747 5 O lx + 54 .200747 4 O lx 89 -.196966 8 C ls + 81 .182876 7 C lx 50 .182525 4 O lx + 59 .182525 5 O lx 104 -.160886 10 O lx + + Vector 42 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .357905 8 C ls 71 -.349531 6 C ls + 87 .209847 8 C ly 55 .200747 4 O ly + 64 .200747 5 O ly 17 -.191903 1 Fe dxy + 51 .182525 4 O ly 60 .182525 5 O ly + 68 .175814 6 C lx 11 -.171308 1 Fe dxy + + Vector 43 Occ=2.000000D+00 E=-6.193137D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .347213 2 C ls 44 .347213 3 C ls + 71 -.268284 6 C ls 80 -.268284 7 C ls + 89 -.268284 8 C ls 34 -.198417 2 C lz + 43 .198417 3 C lz 21 .195139 1 Fe dzz + 87 -.177195 8 C ly 77 -.177195 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050385D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .284854 3 C ls 35 -.284854 2 C ls + 101 .227715 9 O lz 110 .227715 10 O lz + 119 .227715 11 O lz 97 .210987 9 O lz + 115 .210987 11 O lz 106 .210987 10 O lz + 43 .185392 3 C lz 34 .185392 2 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .915594 1 Fe dyz 14 .892958 1 Fe dyz + 55 -.171238 4 O ly 64 .171238 5 O ly + 119 .171119 11 O lz + + Vector 46 Occ=2.000000D+00 E=-4.815080D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .915594 1 Fe dxz 12 .892958 1 Fe dxz + 54 -.171238 4 O lx 63 .171238 5 O lx + 110 .165370 10 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .820710 1 Fe ly 17 -.467605 1 Fe dxy + 11 -.440335 1 Fe dxy 16 -.262443 1 Fe dxx + 19 .262443 1 Fe dyy 10 -.247138 1 Fe dxx + 13 .247138 1 Fe dyy 89 .207365 8 C ls + 109 -.200905 10 O ly 91 .156944 8 C ly + + Vector 48 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .820710 1 Fe lx 17 -.524887 1 Fe dxy + 11 -.494276 1 Fe dxy 16 .233803 1 Fe dxx + 19 -.233803 1 Fe dyy 13 -.220168 1 Fe dyy + 10 .220168 1 Fe dxx 117 -.209061 11 O lx + 80 .201049 7 C ls 71 -.158118 6 C ls + + Vector 49 Occ=0.000000D+00 E= 7.628339D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 .442857 1 Fe dyz 20 .422497 1 Fe dyz + 37 -.326774 2 C ly 46 .326774 3 C ly + 92 .296654 8 C lz 55 .250576 4 O ly + 64 -.250576 5 O ly 119 -.242900 11 O lz + 74 -.241929 6 C lz 101 .198092 9 O lz + + Vector 50 Occ=0.000000D+00 E= 7.628339D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 .442857 1 Fe dxz 18 .422497 1 Fe dxz + 36 -.326774 2 C lx 45 .326774 3 C lx + 83 .310951 7 C lz 110 -.254607 10 O lz + 54 .250576 4 O lx 63 -.250576 5 O lx + 74 -.202868 6 C lz 32 -.191207 2 C lx + + Vector 51 Occ=0.000000D+00 E= 9.863415D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.202292 1 Fe ls 22 -1.364464 1 Fe ls + 71 -.224501 6 C ls 80 -.224501 7 C ls + 89 -.224501 8 C ls 44 -.170319 3 C ls + 35 -.170319 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049467D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.309582 1 Fe lz 25 -.400101 1 Fe lz + 35 -.341402 2 C ls 44 .341402 3 C ls + 101 -.179072 9 O lz 110 -.179072 10 O lz + 119 -.179072 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .975206 1 Fe ly 27 .899785 1 Fe lx + 24 -.513992 1 Fe ly 23 -.474241 1 Fe lx + 71 -.320415 6 C ls 11 .284863 1 Fe dxy + 17 .274316 1 Fe dxy 89 .171369 8 C ls + + Vector 54 Occ=0.000000D+00 E= 1.093123D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .975206 1 Fe lx 28 -.899785 1 Fe ly + 23 -.513992 1 Fe lx 24 .474241 1 Fe ly + 80 .283932 7 C ls 89 -.271043 8 C ls + 81 -.153772 7 C lx + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 .403846 7 C ly 90 -.403846 8 C lx + 72 .295636 6 C lx 73 -.295636 6 C ly + 109 -.285720 10 O ly 117 .285720 11 O lx + 86 -.260070 8 C lx 78 .260070 7 C ly + 100 .209162 9 O ly 99 -.209162 9 O lx + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .802417 1 Fe ly 37 -.463185 2 C ly + 46 -.463185 3 C ly 24 -.420550 1 Fe ly + 55 .289160 4 O ly 64 .289160 5 O ly + 42 -.288018 3 C ly 33 -.288018 2 C ly + 60 .170748 5 O ly 51 .170748 4 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .802417 1 Fe lx 45 -.463185 3 C lx + 36 -.463185 2 C lx 23 -.420550 1 Fe lx + 54 .289160 4 O lx 63 .289160 5 O lx + 41 -.288018 3 C lx 32 -.288018 2 C lx + 50 .170748 4 O lx 59 .170748 5 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.419024 1 Fe lz 29 -1.157078 1 Fe lz + 35 -.491321 2 C ls 44 .491321 3 C ls + 38 .388576 2 C lz 47 .388576 3 C lz + 74 .272236 6 C lz 83 .272236 7 C lz + 92 .272236 8 C lz 70 .231566 6 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555101D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .507972 1 Fe dxy 28 -.483326 1 Fe ly + 11 .483044 1 Fe dxy 82 .429501 7 C ly + 24 .297004 1 Fe ly 78 .284075 7 C ly + 109 -.280466 10 O ly 89 .262169 8 C ls + 71 -.248865 6 C ls 90 .205313 8 C lx + + Vector 60 Occ=0.000000D+00 E= 1.555101D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .483326 1 Fe lx 90 -.378248 8 C lx + 17 -.324633 1 Fe dxy 11 -.308702 1 Fe dxy + 23 -.297004 1 Fe lx 80 -.295046 7 C ls + 73 .277306 6 C ly 117 .258035 11 O lx + 86 -.255043 8 C lx 19 -.253986 1 Fe dyy + + Vector 61 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 92 .474914 8 C lz 46 -.369545 3 C ly + 37 .369545 2 C ly 74 -.337358 6 C lz + 119 -.322055 11 O lz 88 .316532 8 C lz + 42 -.260537 3 C ly 33 .260537 2 C ly + 55 -.240740 4 O ly 64 .240740 5 O ly + + Vector 62 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 .468965 7 C lz 36 .369545 2 C lx + 45 -.369545 3 C lx 74 -.353610 6 C lz + 110 -.318021 10 O lz 79 .312567 7 C lz + 32 .260537 2 C lx 41 -.260537 3 C lx + 54 -.240740 4 O lx 63 .240740 5 O lx + + Vector 63 Occ=0.000000D+00 E= 2.805612D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 .523678 1 Fe dzz 35 -.509026 2 C ls + 44 -.509026 3 C ls 53 .493873 4 O ls + 62 .493873 5 O ls 15 .472781 1 Fe dzz + 22 -.427736 1 Fe ls 47 .426311 3 C lz + 38 -.426311 2 C lz 80 .357235 7 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961051D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.252704 1 Fe lz 38 1.887975 2 C lz + 47 1.887975 3 C lz 29 -1.310403 1 Fe lz + 53 -1.054868 4 O ls 62 1.054868 5 O ls + 44 .974410 3 C ls 35 -.974410 2 C ls + 74 -.408069 6 C lz 83 -.408069 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028705D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389156 1 Fe ls 35 -1.201643 2 C ls + 44 -1.201643 3 C ls 71 -1.074804 6 C ls + 80 -1.074804 7 C ls 89 -1.074804 8 C ls + 62 .626848 5 O ls 53 .626848 4 O ls + 26 .578768 1 Fe ls 98 .484516 9 O ls + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 .94 .21 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + +------------------------------------------------------------ +EAF file 0: "./scf_feco5.aoints.0" size=2359368 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 9 26 0 208 208 + data(b): 2.36e+06 6.82e+06 0.00e+00 2.08e+02 + time(s): 1.01e+00 7.64e-02 7.63e-02 +rate(mb/s): 2.34e+00 8.92e+01 +------------------------------------------------------------ + + + Parallel integral file used 32 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching + ----------------------------------------------------- + + NWChem SCF Module + ----------------- + + + case s3b: fe(co)5 --- Semi-direct SCF ... 50% caching + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 85.6s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = ./scf_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 0 Max. records in file = 5 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 2.297D+04 #integrals = 1.460D+06 #direct = 50.8% #cached = 49.2% + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -.233831 + LUMO = -.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 91.4s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884213612 1.87D+00 5.01D-01 89.4 + 2 -1816.6015416488 7.93D-01 2.38D-01 94.4 + 3 -1816.6471707493 5.87D-01 2.10D-01 97.0 + 4 -1816.6610541109 3.07D-01 9.45D-02 103.6 + 5 -1816.6771065540 7.70D-02 3.79D-02 114.8 + 6 -1816.6775061784 4.01D-03 1.47D-03 122.7 + 7 -1816.6775092845 1.84D-05 6.66D-06 137.1 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677509284465 + One-electron energy = -4092.290763423235 + Two-electron energy = 1477.117636044580 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 50.7s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -.8706 + 26 -.8228 + 27 -.8008 + 28 -.8008 + 29 -.7991 + 30 -.7302 + 31 -.6834 + 32 -.6834 + 33 -.6770 + 34 -.6765 + 35 -.6765 + 36 -.6546 + 37 -.6546 + 38 -.6418 + 39 -.6322 + 40 -.6322 + 41 -.6288 + 42 -.6288 + 43 -.6193 + 44 -.6050 + 45 -.4815 + 46 -.4815 + 47 -.3311 + 48 -.3311 + 49 .0763 + 50 .0763 + 51 .0986 + 52 .1049 + 53 .1093 + 54 .1093 + 55 .1213 + 56 .1242 + 57 .1242 + 58 .1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706147D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .302347 2 C ls 44 .302347 3 C ls + 6 -.211002 1 Fe ls 53 -.208837 4 O ls + 62 -.208837 5 O ls 71 .206865 6 C ls + 80 .206865 7 C ls 89 .206865 8 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227912D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .357609 2 C ls 44 -.357609 3 C ls + 53 -.332295 4 O ls 62 .332295 5 O ls + 61 -.244330 5 O lz 52 -.244330 4 O lz + 65 -.216736 5 O lz 56 -.216736 4 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .360366 7 C ls 107 -.358459 10 O ls + 71 -.267292 6 C ls 98 .265878 9 O ls + 104 .256823 10 O lx 108 .234925 10 O lx + 76 .159123 7 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .362379 8 C ls 116 -.360461 11 O ls + 71 -.261794 6 C ls 98 .260409 9 O ls + 114 .258262 11 O ly 118 .236217 11 O ly + 85 .160011 8 C ls + + Vector 29 Occ=2.000000D+00 E=-7.991257D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 62 .210119 5 O ls 53 .210119 4 O ls + 52 .195828 4 O lz 61 -.195828 5 O lz + 80 .195230 7 C ls 89 .195230 8 C ls + 71 .195230 6 C ls 56 .184963 4 O lz + 65 -.184963 5 O lz 116 -.178899 11 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302357D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 34 .202702 2 C lz 43 -.202702 3 C lz + 52 -.195104 4 O lz 61 .195104 5 O lz + 56 -.179478 4 O lz 65 .179478 5 O lz + 104 .164057 10 O lx 114 .164057 11 O ly + 6 .152767 1 Fe ls 108 .152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .221890 1 Fe dyz 14 .216866 1 Fe dyz + 55 .211215 4 O ly 64 -.211215 5 O ly + 60 -.206676 5 O ly 51 .206676 4 O ly + + Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .221890 1 Fe dxz 12 .216866 1 Fe dxz + 54 .211215 4 O lx 63 -.211215 5 O lx + 59 -.206676 5 O lx 50 .206676 4 O lx + + Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .332187 2 C ls 44 -.332187 3 C ls + 43 -.228306 3 C lz 34 -.228306 2 C lz + 52 .174131 4 O lz 61 .174131 5 O lz + 9 -.169746 1 Fe lz 38 -.160558 2 C lz + 47 -.160558 3 C lz 56 .158358 4 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 .223518 4 O lx 63 .223518 5 O lx + 71 .216287 6 C ls 50 .215245 4 O lx + 59 .215245 5 O lx 80 -.162259 7 C ls + + Vector 35 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 .223518 4 O ly 64 .223518 5 O ly + 89 -.218554 8 C ls 51 .215245 4 O ly + 60 .215245 5 O ly 87 -.173301 8 C ly + 80 .156067 7 C ls + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 100 .243474 9 O ly 96 .235957 9 O ly + 99 -.232715 9 O lx 95 -.225048 9 O lx + 117 -.180621 11 O lx 113 -.174218 11 O lx + 68 -.153161 6 C lx + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .307109 10 O ly 105 .297636 10 O ly + 117 .273550 11 O lx 113 .265304 11 O lx + 17 -.200693 1 Fe dxy 11 -.178300 1 Fe dxy + 78 .171660 7 C ly 82 .163861 7 C ly + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .267422 10 O ly 117 -.267422 11 O lx + 113 -.250407 11 O lx 105 .250407 10 O ly + 99 .195767 9 O lx 100 -.195767 9 O ly + 95 .183310 9 O lx 96 -.183310 9 O ly + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 .294572 10 O lz 106 .277210 10 O lz + 101 -.270322 9 O lz 97 -.254390 9 O lz + 54 .173189 4 O lx 63 -.173189 5 O lx + 79 .170097 7 C lz 83 .164790 7 C lz + 59 -.159883 5 O lx 50 .159883 4 O lx + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 .326142 11 O lz 115 .306920 11 O lz + 88 .188326 8 C lz 101 -.184071 9 O lz + 92 .182451 8 C lz 97 -.173223 9 O lz + 55 .173189 4 O ly 64 -.173189 5 O ly + 60 -.159883 5 O ly 51 .159883 4 O ly + + Vector 41 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .373045 7 C ls 89 -.330734 8 C ls + 77 .232069 7 C lx 87 -.209056 8 C ly + 81 .172654 7 C lx 63 .160539 5 O lx + 54 .160539 4 O lx 91 -.156049 8 C ly + + Vector 42 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .406327 6 C ls 89 -.239806 8 C ls + 17 .223086 1 Fe dxy 11 .199145 1 Fe dxy + 68 -.184426 6 C lx 69 -.176128 6 C ly + 80 -.166521 7 C ls 64 -.160539 5 O ly + 55 -.160539 4 O ly + + Vector 43 Occ=2.000000D+00 E=-6.193136D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .347212 2 C ls 44 .347212 3 C ls + 71 -.268284 6 C ls 80 -.268284 7 C ls + 89 -.268284 8 C ls 34 -.198417 2 C lz + 43 .198417 3 C lz 21 .195139 1 Fe dzz + 87 -.177195 8 C ly 77 -.177195 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .284854 3 C ls 35 -.284854 2 C ls + 101 .227715 9 O lz 110 .227715 10 O lz + 119 .227715 11 O lz 97 .210987 9 O lz + 115 .210987 11 O lz 106 .210987 10 O lz + 43 .185392 3 C lz 34 .185392 2 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815077D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .865872 1 Fe dyz 14 .844465 1 Fe dyz + 18 -.303293 1 Fe dxz 12 -.295795 1 Fe dxz + 119 .174041 11 O lz 64 .161939 5 O ly + 55 -.161939 4 O ly + + Vector 46 Occ=2.000000D+00 E=-4.815077D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .865872 1 Fe dxz 12 .844465 1 Fe dxz + 20 .303293 1 Fe dyz 14 .295795 1 Fe dyz + 54 -.161939 4 O lx 63 .161939 5 O lx + 101 -.157273 9 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .815151 1 Fe lx 17 -.557254 1 Fe dxy + 11 -.524755 1 Fe dxy 19 -.214260 1 Fe dyy + 16 .214260 1 Fe dxx 117 -.212760 11 O lx + 13 -.201765 1 Fe dyy 10 .201765 1 Fe dxx + 80 .195727 7 C ls 71 -.167867 6 C ls + + Vector 48 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .815151 1 Fe ly 17 -.428520 1 Fe dxy + 11 -.403529 1 Fe dxy 19 .278627 1 Fe dyy + 16 -.278627 1 Fe dxx 10 -.262378 1 Fe dxx + 13 .262378 1 Fe dyy 89 .209921 8 C ls + 109 -.194431 10 O ly 91 .156989 8 C ly + + Vector 49 Occ=0.000000D+00 E= 7.628350D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 .444190 1 Fe dyz 20 .423769 1 Fe dyz + 37 -.327757 2 C ly 46 .327757 3 C ly + 92 .308057 8 C lz 119 -.252237 11 O lz + 55 .251330 4 O ly 64 -.251330 5 O ly + 74 -.213942 6 C lz 33 -.191783 2 C ly + + Vector 50 Occ=0.000000D+00 E= 7.628350D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 .444190 1 Fe dxz 18 .423769 1 Fe dxz + 36 -.327757 2 C lx 45 .327757 3 C lx + 83 .301376 7 C lz 63 -.251330 5 O lx + 54 .251330 4 O lx 110 -.246767 10 O lz + 74 -.232194 6 C lz 41 .191783 3 C lx + + Vector 51 Occ=0.000000D+00 E= 9.863367D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.202299 1 Fe ls 22 -1.364487 1 Fe ls + 71 -.224498 6 C ls 80 -.224498 7 C ls + 89 -.224498 8 C ls 44 -.170316 3 C ls + 35 -.170316 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049468D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.309582 1 Fe lz 25 -.400103 1 Fe lz + 44 .341401 3 C ls 35 -.341401 2 C ls + 101 -.179072 9 O lz 110 -.179072 10 O lz + 119 -.179072 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.007179 1 Fe ly 27 -.863836 1 Fe lx + 24 -.530842 1 Fe ly 23 .455292 1 Fe lx + 89 .289150 8 C ls 80 -.264654 7 C ls + 91 -.156576 8 C ly 64 -.151874 5 O ly + 55 -.151874 4 O ly + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.007179 1 Fe lx 28 .863836 1 Fe ly + 23 -.530842 1 Fe lx 24 -.455292 1 Fe ly + 71 -.319739 6 C ls 11 .284261 1 Fe dxy + 17 .273737 1 Fe dxy 80 .181084 7 C ls + 54 -.151874 4 O lx 63 -.151874 5 O lx + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 .403846 7 C ly 90 -.403846 8 C lx + 72 .295636 6 C lx 73 -.295636 6 C ly + 109 -.285720 10 O ly 117 .285720 11 O lx + 86 -.260070 8 C lx 78 .260070 7 C ly + 99 -.209162 9 O lx 100 .209162 9 O ly + + Vector 56 Occ=0.000000D+00 E= 1.241829D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .641353 1 Fe ly 27 -.484325 1 Fe lx + 37 -.370208 2 C ly 46 -.370208 3 C ly + 24 -.336135 1 Fe ly 45 .279567 3 C lx + 36 .279567 2 C lx 23 .253836 1 Fe lx + 55 .231115 4 O ly 64 .231115 5 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241829D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .641353 1 Fe lx 28 .484325 1 Fe ly + 36 -.370208 2 C lx 45 -.370208 3 C lx + 23 -.336135 1 Fe lx 37 -.279567 2 C ly + 46 -.279567 3 C ly 24 -.253836 1 Fe ly + 54 .231115 4 O lx 63 .231115 5 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381889D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.419030 1 Fe lz 29 -1.157080 1 Fe lz + 35 -.491323 2 C ls 44 .491323 3 C ls + 38 .388578 2 C lz 47 .388578 3 C lz + 74 .272235 6 C lz 83 .272235 7 C lz + 92 .272235 8 C lz 88 .231566 8 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .356384 1 Fe ly 27 -.343400 1 Fe lx + 72 .315358 6 C lx 73 -.314539 6 C ly + 19 .301370 1 Fe dyy 16 -.301370 1 Fe dxx + 10 -.286581 1 Fe dxx 13 .286581 1 Fe dyy + 89 -.258472 8 C ls 80 .252993 7 C ls + + Vector 60 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .602741 1 Fe dxy 11 .573162 1 Fe dxy + 90 .380485 8 C lx 82 .372762 7 C ly + 27 -.356384 1 Fe lx 28 -.343400 1 Fe ly + 71 -.295294 6 C ls 86 .245596 8 C lx + 78 .240126 7 C ly 117 -.234722 11 O lx + + Vector 61 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 .488707 6 C lz 101 -.331409 9 O lz + 70 .325725 6 C lz 37 -.263492 2 C ly + 46 .263492 3 C ly 36 -.259251 2 C lx + 45 .259251 3 C lx 92 -.247787 8 C lz + 83 -.240920 7 C lz 97 -.194970 9 O lz + + Vector 62 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 .425215 7 C lz 92 -.421250 8 C lz + 110 -.288353 10 O lz 119 .285664 11 O lz + 79 .283407 7 C lz 88 -.280765 8 C lz + 36 .263492 2 C lx 45 -.263492 3 C lx + 37 -.259251 2 C ly 46 .259251 3 C ly + + Vector 63 Occ=0.000000D+00 E= 2.805613D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 .523678 1 Fe dzz 35 -.509025 2 C ls + 44 -.509025 3 C ls 53 .493871 4 O ls + 62 .493871 5 O ls 15 .472781 1 Fe dzz + 22 -.427734 1 Fe ls 38 -.426309 2 C lz + 47 .426309 3 C lz 71 .357235 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961047D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.252714 1 Fe lz 38 1.887974 2 C lz + 47 1.887974 3 C lz 29 -1.310402 1 Fe lz + 53 -1.054866 4 O ls 62 1.054866 5 O ls + 44 .974418 3 C ls 35 -.974418 2 C ls + 74 -.408070 6 C lz 83 -.408070 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028702D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389169 1 Fe ls 35 -1.201644 2 C ls + 44 -1.201644 3 C ls 71 -1.074806 6 C ls + 80 -1.074806 7 C ls 89 -1.074806 8 C ls + 62 .626847 5 O ls 53 .626847 4 O ls + 26 .578765 1 Fe ls 98 .484515 9 O ls + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 .94 .21 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + +------------------------------------------------------------ +EAF file 0: "./scf_feco5.aoints.0" size=1048608 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 6 27 0 78 78 + data(b): 1.57e+06 7.08e+06 0.00e+00 7.80e+01 + time(s): 6.21e-01 9.32e-02 5.69e-02 +rate(mb/s): 2.53e+00 7.60e+01 +------------------------------------------------------------ + + + Parallel integral file used 17 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + case s3c: fe(co)5 --- Semi-direct SCF ... 25% caching + ----------------------------------------------------- + + NWChem SCF Module + ----------------- + + + case s3c: fe(co)5 --- Semi-direct SCF ... 25% caching + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 144.8s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Integral file = ./scf_feco5.aoints.0 + Record size in doubles = 32769 No. of integs per rec = 32768 + Max. records in memory = 0 Max. records in file = 2 + No. of bits per label = 8 No. of bits per value = 32 + + + #quartets = 2.146D+04 #integrals = 1.377D+06 #direct = 78.0% #cached = 22.0% + + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -.233831 + LUMO = -.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 149.8s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3884200745 1.87D+00 5.01D-01 146.7 + 2 -1816.6015420682 7.93D-01 2.38D-01 152.4 + 3 -1816.6471712380 5.87D-01 2.10D-01 155.3 + 4 -1816.6610543176 3.07D-01 7.15D-02 162.7 + 5 -1816.6771066812 7.70D-02 3.79D-02 175.3 + 6 -1816.6775062999 4.01D-03 1.33D-03 184.2 + 7 -1816.6775094057 1.84D-05 6.66D-06 201.0 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677509405723 + One-electron energy = -4092.290760387856 + Two-electron energy = 1477.117632887942 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 57.4s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -.8706 + 26 -.8228 + 27 -.8008 + 28 -.8008 + 29 -.7991 + 30 -.7302 + 31 -.6834 + 32 -.6834 + 33 -.6770 + 34 -.6765 + 35 -.6765 + 36 -.6546 + 37 -.6546 + 38 -.6418 + 39 -.6322 + 40 -.6322 + 41 -.6288 + 42 -.6288 + 43 -.6193 + 44 -.6050 + 45 -.4815 + 46 -.4815 + 47 -.3311 + 48 -.3311 + 49 .0763 + 50 .0763 + 51 .0986 + 52 .1049 + 53 .1093 + 54 .1093 + 55 .1213 + 56 .1242 + 57 .1242 + 58 .1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706147D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .302347 2 C ls 44 .302347 3 C ls + 6 -.211002 1 Fe ls 53 -.208837 4 O ls + 62 -.208837 5 O ls 80 .206865 7 C ls + 89 .206865 8 C ls 71 .206865 6 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227911D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .357608 2 C ls 44 -.357608 3 C ls + 53 -.332295 4 O ls 62 .332295 5 O ls + 61 -.244330 5 O lz 52 -.244330 4 O lz + 65 -.216737 5 O lz 56 -.216737 4 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .372475 6 C ls 98 -.370504 9 O ls + 89 -.216776 8 C ls 116 .215629 11 O ls + 95 -.194416 9 O lx 96 -.194314 9 O ly + 100 -.177805 9 O ly 99 -.177334 9 O lx + 67 .164470 6 C ls 80 -.155699 7 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007896D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .340204 7 C ls 107 -.338404 10 O ls + 89 -.304941 8 C ls 116 .303328 11 O ls + 104 .242586 10 O lx 108 .221169 10 O lx + 114 -.217483 11 O ly 118 -.198056 11 O ly + 76 .150220 7 C ls + + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 .210119 4 O ls 62 .210119 5 O ls + 52 .195828 4 O lz 61 -.195828 5 O lz + 80 .195231 7 C ls 89 .195231 8 C ls + 71 .195231 6 C ls 65 -.184963 5 O lz + 56 .184963 4 O lz 107 -.178899 10 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302357D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 .202702 3 C lz 34 -.202702 2 C lz + 52 .195104 4 O lz 61 -.195104 5 O lz + 56 .179477 4 O lz 65 -.179477 5 O lz + 104 -.164057 10 O lx 114 -.164057 11 O ly + 6 -.152768 1 Fe ls 108 -.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .265229 1 Fe dyz 14 .259224 1 Fe dyz + 55 .252468 4 O ly 64 -.252468 5 O ly + 60 -.247043 5 O ly 51 .247043 4 O ly + 33 .169220 2 C ly 42 -.169220 3 C ly + 37 .162005 2 C ly 46 -.162005 3 C ly + + Vector 32 Occ=2.000000D+00 E=-6.833726D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .265229 1 Fe dxz 12 .259224 1 Fe dxz + 63 -.252468 5 O lx 54 .252468 4 O lx + 59 -.247043 5 O lx 50 .247043 4 O lx + 32 .169220 2 C lx 41 -.169220 3 C lx + 36 .162005 2 C lx 45 -.162005 3 C lx + + Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .332187 3 C ls 35 -.332187 2 C ls + 43 .228306 3 C lz 34 .228306 2 C lz + 61 -.174131 5 O lz 52 -.174131 4 O lz + 9 .169746 1 Fe lz 38 .160558 2 C lz + 47 .160558 3 C lz 65 -.158358 5 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 .231244 4 O ly 64 .231244 5 O ly + 60 .222684 5 O ly 51 .222684 4 O ly + 71 .211639 6 C ls 89 -.172305 8 C ls + + Vector 35 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 63 .231244 5 O lx 54 .231244 4 O lx + 59 .222684 5 O lx 50 .222684 4 O lx + 80 -.221670 7 C ls 77 -.175311 7 C lx + + Vector 36 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .326892 10 O ly 105 .316571 10 O ly + 117 .212306 11 O lx 113 .206174 11 O lx + 78 .193953 7 C ly 17 -.186363 1 Fe dxy + 82 .181731 7 C ly 11 -.165569 1 Fe dxy + + Vector 37 Occ=2.000000D+00 E=-6.546475D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 .249760 11 O lx 113 .241310 11 O lx + 100 -.239460 9 O ly 96 -.232669 9 O ly + 99 .202727 9 O lx 95 .195419 9 O lx + 86 .174772 8 C lx 68 .163077 6 C lx + 90 .156159 8 C lx + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .267422 10 O ly 117 -.267422 11 O lx + 113 -.250407 11 O lx 105 .250407 10 O ly + 99 .195767 9 O lx 100 -.195767 9 O ly + 96 -.183310 9 O ly 95 .183310 9 O lx + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 101 .316013 9 O lz 97 .297388 9 O lz + 119 -.230938 11 O lz 115 -.217328 11 O lz + 70 .182478 6 C lz 74 .176785 6 C lz + 55 -.152544 4 O ly 64 .152544 5 O ly + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 .315783 10 O lz 106 .297171 10 O lz + 119 -.231568 11 O lz 115 -.217920 11 O lz + 79 .182345 7 C lz 83 .176656 7 C lz + 54 .152544 4 O lx 63 -.152544 5 O lx + + Vector 41 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 71 .405595 6 C ls 80 -.245087 7 C ls + 17 .222685 1 Fe dxy 11 .198786 1 Fe dxy + 69 -.184741 6 C ly 68 -.175164 6 C lx + 54 -.162610 4 O lx 63 -.162610 5 O lx + 89 -.160508 8 C ls + + Vector 42 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .375671 8 C ls 80 -.326840 7 C ls + 87 .233444 8 C ly 77 -.206885 7 C lx + 91 .173638 8 C ly 64 .162610 5 O ly + 55 .162610 4 O ly 81 -.154473 7 C lx + + Vector 43 Occ=2.000000D+00 E=-6.193136D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .347212 3 C ls 35 .347212 2 C ls + 71 -.268284 6 C ls 89 -.268284 8 C ls + 80 -.268284 7 C ls 34 -.198417 2 C lz + 43 .198417 3 C lz 21 .195139 1 Fe dzz + 87 -.177195 8 C ly 77 -.177195 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .284853 3 C ls 35 -.284853 2 C ls + 110 .227715 10 O lz 101 .227715 9 O lz + 119 .227715 11 O lz 97 .210987 9 O lz + 115 .210987 11 O lz 106 .210987 10 O lz + 34 .185392 2 C lz 43 .185392 3 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815077D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .911537 1 Fe dxz 12 .889002 1 Fe dxz + 110 .172620 10 O lz 63 .170479 5 O lx + 54 -.170479 4 O lx + + Vector 46 Occ=2.000000D+00 E=-4.815077D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .911537 1 Fe dyz 14 .889002 1 Fe dyz + 55 -.170479 4 O ly 64 .170479 5 O ly + 119 .162377 11 O lz + + Vector 47 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .820974 1 Fe ly 17 -.522095 1 Fe dxy + 11 -.491646 1 Fe dxy 16 -.235361 1 Fe dxx + 19 .235361 1 Fe dyy 10 -.221635 1 Fe dxx + 13 .221635 1 Fe dyy 109 -.208707 10 O ly + 89 .201441 8 C ls 71 -.157276 6 C ls + + Vector 48 Occ=2.000000D+00 E=-3.311258D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .820974 1 Fe lx 17 -.470722 1 Fe dxy + 11 -.443270 1 Fe dxy 19 -.261047 1 Fe dyy + 16 .261047 1 Fe dxx 10 .245823 1 Fe dxx + 13 -.245823 1 Fe dyy 80 .207105 7 C ls + 117 -.201393 11 O lx 81 .156902 7 C lx + + Vector 49 Occ=0.000000D+00 E= 7.628346D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 .367042 1 Fe dxz 18 .350168 1 Fe dxz + 83 .297898 7 C lz 45 .270831 3 C lx + 36 -.270831 2 C lx 14 -.250830 1 Fe dyz + 110 -.243919 10 O lz 92 -.239538 8 C lz + 20 -.239298 1 Fe dyz 63 -.207678 5 O lx + + Vector 50 Occ=0.000000D+00 E= 7.628346D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 .367042 1 Fe dyz 20 .350168 1 Fe dyz + 74 -.310289 6 C lz 46 .270831 3 C ly + 37 -.270831 2 C ly 101 .254065 9 O lz + 12 .250830 1 Fe dxz 18 .239298 1 Fe dxz + 55 .207678 4 O ly 64 -.207678 5 O ly + + Vector 51 Occ=0.000000D+00 E= 9.863430D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.202294 1 Fe ls 22 -1.364471 1 Fe ls + 71 -.224500 6 C ls 80 -.224500 7 C ls + 89 -.224500 8 C ls 35 -.170317 2 C ls + 44 -.170317 3 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049468D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.309580 1 Fe lz 25 -.400102 1 Fe lz + 35 -.341400 2 C ls 44 .341400 3 C ls + 101 -.179073 9 O lz 110 -.179073 10 O lz + 119 -.179073 11 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.189132 1 Fe lx 23 -.626742 1 Fe lx + 28 -.588716 1 Fe ly 80 .314416 7 C ls + 24 .310288 1 Fe ly 89 -.211811 8 C ls + 54 -.179311 4 O lx 63 -.179311 5 O lx + 36 .171721 2 C lx 45 .171721 3 C lx + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.189132 1 Fe ly 24 -.626742 1 Fe ly + 27 .588716 1 Fe lx 23 -.310288 1 Fe lx + 71 -.303817 6 C ls 11 .270107 1 Fe dxy + 17 .260107 1 Fe dxy 89 .240768 8 C ls + 55 -.179311 4 O ly 64 -.179311 5 O ly + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 82 .403846 7 C ly 90 -.403846 8 C lx + 72 .295635 6 C lx 73 -.295635 6 C ly + 117 .285720 11 O lx 109 -.285720 10 O ly + 86 -.260070 8 C lx 78 .260070 7 C ly + 99 -.209162 9 O lx 100 .209162 9 O ly + + Vector 56 Occ=0.000000D+00 E= 1.241829D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .745749 1 Fe lx 36 -.430469 2 C lx + 45 -.430469 3 C lx 23 -.390849 1 Fe lx + 28 .299603 1 Fe ly 54 .268735 4 O lx + 63 .268735 5 O lx 41 -.267675 3 C lx + 32 -.267675 2 C lx 37 -.172940 2 C ly + + Vector 57 Occ=0.000000D+00 E= 1.241829D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .745749 1 Fe ly 37 -.430469 2 C ly + 46 -.430469 3 C ly 24 -.390849 1 Fe ly + 27 -.299603 1 Fe lx 55 .268735 4 O ly + 64 .268735 5 O ly 42 -.267675 3 C ly + 33 -.267675 2 C ly 45 .172940 3 C lx + + Vector 58 Occ=0.000000D+00 E= 1.381891D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.419018 1 Fe lz 29 -1.157078 1 Fe lz + 35 -.491318 2 C ls 44 .491318 3 C ls + 47 .388575 3 C lz 38 .388575 2 C lz + 92 .272237 8 C lz 83 .272237 7 C lz + 74 .272237 6 C lz 88 .231566 8 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .416471 1 Fe lx 73 .312471 6 C ly + 72 -.303074 6 C lx 16 .294503 1 Fe dxx + 19 -.294503 1 Fe dyy 90 -.283627 8 C lx + 80 -.281363 7 C ls 13 -.280051 1 Fe dyy + 10 .280051 1 Fe dxx 28 -.267370 1 Fe ly + + Vector 60 Occ=0.000000D+00 E= 1.555100D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .589007 1 Fe dxy 11 .560102 1 Fe dxy + 28 -.416471 1 Fe ly 82 .412386 7 C ly + 90 .323698 8 C lx 71 -.288565 6 C ls + 78 .268737 7 C ly 27 -.267370 1 Fe lx + 109 -.260181 10 O ly 24 .255920 1 Fe ly + + Vector 61 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 .453952 7 C lz 92 -.383767 8 C lz + 110 -.307840 10 O lz 79 .302560 7 C lz + 36 .296207 2 C lx 45 -.296207 3 C lx + 119 .260245 11 O lz 88 -.255782 8 C lz + 37 -.221134 2 C ly 46 .221134 3 C ly + + Vector 62 Occ=0.000000D+00 E= 2.046554D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 .483657 6 C lz 101 -.327984 9 O lz + 70 .322359 6 C lz 92 -.302611 8 C lz + 37 -.296207 2 C ly 46 .296207 3 C ly + 45 .221134 3 C lx 36 -.221134 2 C lx + 33 -.208832 2 C ly 42 .208832 3 C ly + + Vector 63 Occ=0.000000D+00 E= 2.805613D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 .523678 1 Fe dzz 35 -.509026 2 C ls + 44 -.509026 3 C ls 62 .493869 5 O ls + 53 .493869 4 O ls 15 .472782 1 Fe dzz + 22 -.427724 1 Fe ls 38 -.426306 2 C lz + 47 .426306 3 C lz 71 .357234 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961059D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.252695 1 Fe lz 38 1.887974 2 C lz + 47 1.887974 3 C lz 29 -1.310403 1 Fe lz + 53 -1.054869 4 O ls 62 1.054869 5 O ls + 44 .974403 3 C ls 35 -.974403 2 C ls + 74 -.408066 6 C lz 83 -.408066 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028706D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389136 1 Fe ls 44 -1.201639 3 C ls + 35 -1.201639 2 C ls 80 -1.074803 7 C ls + 71 -1.074803 6 C ls 89 -1.074803 8 C ls + 62 .626846 5 O ls 53 .626846 4 O ls + 26 .578775 1 Fe ls 107 .484521 10 O ls + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 .94 .21 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + +------------------------------------------------------------ +EAF file 0: "./scf_feco5.aoints.0" size=786456 bytes +------------------------------------------------------------ + write read awrite aread wait + ----- ---- ------ ----- ---- + calls: 3 26 0 52 52 + data(b): 7.86e+05 6.82e+06 0.00e+00 5.20e+01 + time(s): 1.98e-02 7.38e-02 1.87e-02 +rate(mb/s): 3.98e+01 9.24e+01 +------------------------------------------------------------ + + + Parallel integral file used 11 records with 0 large values + + + + NWCHEM Input Module + ------------------- + + + case s4: fe(co)5 --- Fully-direct SCF + ------------------------------------- + + NWChem SCF Module + ----------------- + + + case s4: fe(co)5 --- Fully-direct SCF + + + + ao basis = "ao basis" + functions = 119 + atoms = 11 + closed shells = 48 + open shells = 0 + charge = .00 + wavefunction = RHF + input vectors = atomic + output vectors = ./scf_feco5.movecs + use symmetry = T + symmetry adapt = T + + + Summary of "ao basis" -> "ao basis" (cartesian) + ------------------------------------------------------------------------------ + Tag Description Shells Functions and Types + ---------------- ------------------------------ ------ --------------------- + fe 3-21g 7 29 5s4p2d + o 3-21g 3 9 3s2p + c 3-21g 3 9 3s2p + + + Symmetry analysis of basis + -------------------------- + + a1' 29 + a1" 0 + a2' 4 + a2" 18 + e' 48 + e" 20 + + + Forming initial guess at 209.7s + + + Superposition of Atomic Density Guess + ------------------------------------- + + Sum of atomic energies: -1815.24436401 + + Non-variational initial energy + ------------------------------ + + Total energy = -1818.607109 + 1-e energy = -4094.538473 + 2-e energy = 1477.435746 + HOMO = -.233831 + LUMO = -.015290 + + + Symmetry analysis of molecular orbitals - initial + ------------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a1' 8 a2" 9 e' 10 e' + 11 a1' 12 a2" 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 e' 23 e' 24 a1' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 a1' 42 e' 43 e' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 a1' 50 e" + 51 e" 52 e' 53 e' 54 a2" 55 a2' + 56 e' 57 e' 58 a1' + + + Starting SCF solution at 214.6s + + + + ---------------------------------------------- + Quadratically convergent ROHF + + Convergence threshold : 1.000E-04 + Maximum no. of iterations : 20 + Final Fock-matrix accuracy: 1.000E-07 + ---------------------------------------------- + + + iter energy gnorm gmax time + ----- ------------------- --------- --------- -------- + 1 -1816.3883849723 1.87D+00 5.01D-01 212.0 + 2 -1816.6015411982 7.93D-01 2.38D-01 220.9 + 3 -1816.6471730007 5.87D-01 2.10D-01 225.5 + 4 -1816.6610529622 3.07D-01 7.54D-02 237.7 + 5 -1816.6771050526 7.70D-02 3.79D-02 258.1 + 6 -1816.6775046712 4.01D-03 1.48D-03 272.5 + 7 -1816.6775077677 1.84D-05 6.65D-06 299.9 + + + Final RHF results + ------------------ + + Total SCF energy = -1816.677507767734 + One-electron energy = -4092.290758365447 + Two-electron energy = 1477.117632503523 + Nuclear repulsion energy = 798.495618094190 + + Time for solution = 92.5s + + + + Symmetry analysis of molecular orbitals - final + ----------------------------------------------- + + Numbering of irreducible representations: + + 1 a1' 2 a1" 3 a2' 4 a2" 5 e' + 6 e" + + Orbital symmetries: + + 1 a1' 2 a1' 3 a2" 4 e' 5 e' + 6 a1' 7 a2" 8 a1' 9 e' 10 e' + 11 a2" 12 a1' 13 a1' 14 e' 15 e' + 16 a1' 17 a2" 18 e' 19 e' 20 a1' + 21 a2" 22 a1' 23 e' 24 e' 25 a1' + 26 a2" 27 e' 28 e' 29 a1' 30 a1' + 31 e" 32 e" 33 a2" 34 e' 35 e' + 36 e' 37 e' 38 a2' 39 e" 40 e" + 41 e' 42 e' 43 a1' 44 a2" 45 e" + 46 e" 47 e' 48 e' 49 e" 50 e" + 51 a1' 52 a2" 53 e' 54 e' 55 a2' + 56 e' 57 e' 58 a2" + + Final eigenvalues + ----------------- + + 1 + 1 -259.8147 + 2 -31.8753 + 3 -27.3166 + 4 -27.3115 + 5 -27.3115 + 6 -20.6092 + 7 -20.6087 + 8 -20.5806 + 9 -20.5801 + 10 -20.5801 + 11 -11.3717 + 12 -11.3710 + 13 -11.3538 + 14 -11.3529 + 15 -11.3529 + 16 -4.1718 + 17 -2.7392 + 18 -2.7276 + 19 -2.7276 + 20 -1.5608 + 21 -1.5603 + 22 -1.5360 + 23 -1.5350 + 24 -1.5350 + 25 -.8706 + 26 -.8228 + 27 -.8008 + 28 -.8008 + 29 -.7991 + 30 -.7302 + 31 -.6834 + 32 -.6834 + 33 -.6770 + 34 -.6765 + 35 -.6765 + 36 -.6546 + 37 -.6546 + 38 -.6418 + 39 -.6322 + 40 -.6322 + 41 -.6288 + 42 -.6288 + 43 -.6193 + 44 -.6050 + 45 -.4815 + 46 -.4815 + 47 -.3311 + 48 -.3311 + 49 .0763 + 50 .0763 + 51 .0986 + 52 .1049 + 53 .1093 + 54 .1093 + 55 .1213 + 56 .1242 + 57 .1242 + 58 .1382 + + ROHF Final Molecular Orbital Analysis + ------------------------------------- + + Vector 25 Occ=2.000000D+00 E=-8.706147D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .302347 3 C ls 35 .302347 2 C ls + 6 -.211002 1 Fe ls 53 -.208837 4 O ls + 62 -.208837 5 O ls 80 .206865 7 C ls + 89 .206865 8 C ls 71 .206865 6 C ls + + Vector 26 Occ=2.000000D+00 E=-8.227910D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .357608 2 C ls 44 -.357608 3 C ls + 53 -.332295 4 O ls 62 .332295 5 O ls + 52 -.244330 4 O lz 61 -.244330 5 O lz + 56 -.216737 4 O lz 65 -.216737 5 O lz + + Vector 27 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .374068 7 C ls 107 -.372089 10 O ls + 104 .266640 10 O lx 108 .243621 10 O lx + 71 -.193387 6 C ls 98 .192364 9 O ls + 89 -.180681 8 C ls 116 .179725 11 O ls + 76 .165173 7 C ls + + Vector 28 Occ=2.000000D+00 E=-8.007897D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .327620 8 C ls 116 -.325887 11 O ls + 71 -.320284 6 C ls 98 .318590 9 O ls + 114 .233439 11 O ly 118 .213796 11 O ly + 95 .167410 9 O lx 96 .166853 9 O ly + 100 .153980 9 O ly 99 .151399 9 O lx + + Vector 29 Occ=2.000000D+00 E=-7.991258D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 53 .210119 4 O ls 62 .210119 5 O ls + 61 -.195828 5 O lz 52 .195828 4 O lz + 71 .195230 6 C ls 80 .195230 7 C ls + 89 .195230 8 C ls 56 .184963 4 O lz + 65 -.184963 5 O lz 116 -.178899 11 O ls + + Vector 30 Occ=2.000000D+00 E=-7.302356D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 43 .202702 3 C lz 34 -.202702 2 C lz + 52 .195104 4 O lz 61 -.195104 5 O lz + 56 .179477 4 O lz 65 -.179477 5 O lz + 104 -.164057 10 O lx 114 -.164057 11 O ly + 6 -.152768 1 Fe ls 108 -.152329 10 O lx + + Vector 31 Occ=2.000000D+00 E=-6.833725D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .214314 1 Fe dyz 14 .209462 1 Fe dyz + 55 .204003 4 O ly 64 -.204003 5 O ly + 60 -.199619 5 O ly 51 .199619 4 O ly + 18 .158743 1 Fe dxz 12 .155149 1 Fe dxz + 63 -.151106 5 O lx 54 .151106 4 O lx + + Vector 32 Occ=2.000000D+00 E=-6.833725D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .214314 1 Fe dxz 12 .209462 1 Fe dxz + 54 .204003 4 O lx 63 -.204003 5 O lx + 59 -.199619 5 O lx 50 .199619 4 O lx + 20 -.158743 1 Fe dyz 14 -.155149 1 Fe dyz + 55 -.151106 4 O ly 64 .151106 5 O ly + + Vector 33 Occ=2.000000D+00 E=-6.769747D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .332188 2 C ls 44 -.332188 3 C ls + 43 -.228306 3 C lz 34 -.228306 2 C lz + 52 .174131 4 O lz 61 .174131 5 O lz + 9 -.169745 1 Fe lz 38 -.160558 2 C lz + 47 -.160558 3 C lz 56 .158358 4 O lz + + Vector 34 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 55 .249474 4 O ly 64 .249474 5 O ly + 60 .240240 5 O ly 51 .240240 4 O ly + 89 -.224872 8 C ls 87 -.176329 8 C ly + 33 .155728 2 C ly 42 .155728 3 C ly + + Vector 35 Occ=2.000000D+00 E=-6.764662D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 54 .249474 4 O lx 63 .249474 5 O lx + 59 .240240 5 O lx 50 .240240 4 O lx + 80 -.200163 7 C ls 71 .189327 6 C ls + 32 .155728 2 C lx 41 .155728 3 C lx + 77 -.154165 7 C lx + + Vector 36 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 117 .326369 11 O lx 113 .315930 11 O lx + 86 .199971 8 C lx 90 .185560 8 C lx + 17 -.170712 1 Fe dxy 100 -.168335 9 O ly + 109 .167545 10 O ly 96 -.164818 9 O ly + 105 .162912 10 O ly 11 -.151664 1 Fe dxy + + Vector 37 Occ=2.000000D+00 E=-6.546476D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .281749 10 O ly 105 .272393 10 O ly + 99 -.227982 9 O lx 95 -.221883 9 O lx + 78 .188875 7 C ly 100 .177068 9 O ly + 82 .170767 7 C ly 96 .170251 9 O ly + 69 .162844 6 C ly + + Vector 38 Occ=2.000000D+00 E=-6.417544D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 109 .267422 10 O ly 117 -.267422 11 O lx + 113 -.250407 11 O lx 105 .250407 10 O ly + 100 -.195767 9 O ly 99 .195767 9 O lx + 96 -.183310 9 O ly 95 .183310 9 O lx + + Vector 39 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 119 .302204 11 O lz 115 .284393 11 O lz + 101 -.259370 9 O lz 97 -.244083 9 O lz + 55 .174783 4 O ly 64 -.174783 5 O ly + 88 .174504 8 C lz 92 .169060 8 C lz + 60 -.161355 5 O ly 51 .161355 4 O ly + + Vector 40 Occ=2.000000D+00 E=-6.322426D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 110 .324225 10 O lz 106 .305116 10 O lz + 101 -.199208 9 O lz 97 -.187467 9 O lz + 79 .187220 7 C lz 83 .181379 7 C lz + 54 .174783 4 O lx 63 -.174783 5 O lx + 59 -.161355 5 O lx 50 .161355 4 O lx + + Vector 41 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 89 .387042 8 C ls 71 -.306736 6 C ls + 87 .229883 8 C ly 64 .206314 5 O ly + 55 .206314 4 O ly 60 .187587 5 O ly + 51 .187587 4 O ly 91 .169331 8 C ly + 17 -.168408 1 Fe dxy 68 .162549 6 C lx + + Vector 42 Occ=2.000000D+00 E=-6.288248D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 80 .400553 7 C ls 71 -.269823 6 C ls + 77 .239881 7 C lx 63 .206314 5 O lx + 54 .206314 4 O lx 50 .187587 4 O lx + 59 .187587 5 O lx 81 .177018 7 C lx + 104 -.163172 10 O lx 108 -.154852 10 O lx + + Vector 43 Occ=2.000000D+00 E=-6.193136D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 35 .347212 2 C ls 44 .347212 3 C ls + 71 -.268284 6 C ls 80 -.268284 7 C ls + 89 -.268284 8 C ls 34 -.198417 2 C lz + 43 .198417 3 C lz 21 .195139 1 Fe dzz + 87 -.177194 8 C ly 77 -.177194 7 C lx + + Vector 44 Occ=2.000000D+00 E=-6.050384D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 44 .284854 3 C ls 35 -.284854 2 C ls + 119 .227715 11 O lz 110 .227715 10 O lz + 101 .227715 9 O lz 97 .210987 9 O lz + 115 .210987 11 O lz 106 .210987 10 O lz + 43 .185393 3 C lz 34 .185393 2 C lz + + Vector 45 Occ=2.000000D+00 E=-4.815074D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 20 .902667 1 Fe dyz 14 .880351 1 Fe dyz + 55 -.168821 4 O ly 64 .168821 5 O ly + 18 .164047 1 Fe dxz 12 .159991 1 Fe dxz + 119 .157792 11 O lz + + Vector 46 Occ=2.000000D+00 E=-4.815074D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 18 .902667 1 Fe dxz 12 .880351 1 Fe dxz + 110 .173946 10 O lz 63 .168821 5 O lx + 54 -.168821 4 O lx 20 -.164047 1 Fe dyz + 14 -.159991 1 Fe dyz + + Vector 47 Occ=2.000000D+00 E=-3.311259D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 24 .741421 1 Fe ly 23 -.355103 1 Fe lx + 16 -.331511 1 Fe dxx 19 .331511 1 Fe dyy + 10 -.312177 1 Fe dxx 13 .312177 1 Fe dyy + 17 -.233590 1 Fe dxy 11 -.219968 1 Fe dxy + 89 .208153 8 C ls 99 .163401 9 O lx + + Vector 48 Occ=2.000000D+00 E=-3.311259D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 23 .741421 1 Fe lx 17 -.663021 1 Fe dxy + 11 -.624355 1 Fe dxy 24 .355103 1 Fe ly + 117 -.215752 11 O lx 71 -.199728 6 C ls + 80 .160804 7 C ls 113 -.156375 11 O lx + 109 -.152522 10 O ly + + Vector 49 Occ=0.000000D+00 E= 7.628355D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 12 .378578 1 Fe dxz 18 .361173 1 Fe dxz + 83 .302545 7 C lz 45 .279343 3 C lx + 36 -.279343 2 C lx 110 -.247724 10 O lz + 14 -.233055 1 Fe dyz 92 -.229464 8 C lz + 20 -.222340 1 Fe dyz 63 -.214205 5 O lx + + Vector 50 Occ=0.000000D+00 E= 7.628355D-02 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 14 .378578 1 Fe dyz 20 .361173 1 Fe dyz + 74 -.307156 6 C lz 46 .279343 3 C ly + 37 -.279343 2 C ly 101 .251499 9 O lz + 12 .233055 1 Fe dxz 18 .222340 1 Fe dxz + 92 .216867 8 C lz 64 -.214205 5 O ly + + Vector 51 Occ=0.000000D+00 E= 9.863511D-02 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 26 2.202280 1 Fe ls 22 -1.364426 1 Fe ls + 71 -.224506 6 C ls 80 -.224506 7 C ls + 89 -.224506 8 C ls 44 -.170321 3 C ls + 35 -.170321 2 C ls + + Vector 52 Occ=0.000000D+00 E= 1.049466D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 29 1.309586 1 Fe lz 25 -.400112 1 Fe lz + 35 -.341397 2 C ls 44 .341397 3 C ls + 101 -.179072 9 O lz 119 -.179072 11 O lz + 110 -.179072 10 O lz + + Vector 53 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 1.201468 1 Fe ly 24 -.633245 1 Fe ly + 27 .563121 1 Fe lx 71 -.301550 6 C ls + 23 -.296798 1 Fe lx 11 .268092 1 Fe dxy + 17 .258166 1 Fe dxy 89 .245247 8 C ls + 55 -.181170 4 O ly 64 -.181170 5 O ly + + Vector 54 Occ=0.000000D+00 E= 1.093124D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 1.201468 1 Fe lx 23 -.633245 1 Fe lx + 28 -.563121 1 Fe ly 80 .315694 7 C ls + 24 .296798 1 Fe ly 89 -.206607 8 C ls + 63 -.181170 5 O lx 54 -.181170 4 O lx + 36 .173501 2 C lx 45 .173501 3 C lx + + Vector 55 Occ=0.000000D+00 E= 1.213410D-01 Symmetry=a2' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 90 .403846 8 C lx 82 -.403846 7 C ly + 73 .295636 6 C ly 72 -.295636 6 C lx + 109 .285720 10 O ly 117 -.285720 11 O lx + 86 .260070 8 C lx 78 -.260070 7 C ly + 99 .209162 9 O lx 100 -.209162 9 O ly + + Vector 56 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .645113 1 Fe ly 27 -.479298 1 Fe lx + 37 -.372381 2 C ly 46 -.372381 3 C ly + 24 -.338107 1 Fe ly 45 .276667 3 C lx + 36 .276667 2 C lx 23 .251203 1 Fe lx + 55 .232472 4 O ly 64 .232472 5 O ly + + Vector 57 Occ=0.000000D+00 E= 1.241828D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 27 .645113 1 Fe lx 28 .479298 1 Fe ly + 36 -.372381 2 C lx 45 -.372381 3 C lx + 23 -.338107 1 Fe lx 37 -.276667 2 C ly + 46 -.276667 3 C ly 24 -.251203 1 Fe ly + 63 .232472 5 O lx 54 .232472 4 O lx + + Vector 58 Occ=0.000000D+00 E= 1.381888D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 1.419024 1 Fe lz 29 -1.157075 1 Fe lz + 35 -.491322 2 C ls 44 .491322 3 C ls + 47 .388577 3 C lz 38 .388577 2 C lz + 92 .272236 8 C lz 83 .272236 7 C lz + 74 .272236 6 C lz 70 .231566 6 C lz + + Vector 59 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 28 .466994 1 Fe ly 82 -.350767 7 C ly + 89 -.294499 8 C ls 72 .293479 6 C lx + 24 -.286968 1 Fe ly 73 -.274375 6 C ly + 19 .271686 1 Fe dyy 16 -.271686 1 Fe dxx + 17 -.261089 1 Fe dxy 13 .258354 1 Fe dyy + + Vector 60 Occ=0.000000D+00 E= 1.555099D-01 Symmetry=e' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 17 .543373 1 Fe dxy 11 .516707 1 Fe dxy + 27 -.466994 1 Fe lx 90 .429681 8 C lx + 23 .286968 1 Fe lx 86 .282797 8 C lx + 117 -.277418 11 O lx 71 -.266208 6 C ls + 82 .249374 7 C ly 80 .243879 7 C ls + + Vector 61 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 83 .470291 7 C lz 92 -.350287 8 C lz + 110 -.318920 10 O lz 45 -.317559 3 C lx + 36 .317559 2 C lx 79 .313450 7 C lz + 119 .237541 11 O lz 88 -.233467 8 C lz + 41 -.223885 3 C lx 32 .223885 2 C lx + + Vector 62 Occ=0.000000D+00 E= 2.046553D-01 Symmetry=e" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 74 .473761 6 C lz 92 -.340807 8 C lz + 101 -.321273 9 O lz 46 .317559 3 C ly + 37 -.317559 2 C ly 70 .315763 6 C lz + 119 .231113 11 O lz 88 -.227149 8 C lz + 42 .223885 3 C ly 33 -.223885 2 C ly + + Vector 63 Occ=0.000000D+00 E= 2.805610D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 21 .523678 1 Fe dzz 35 -.509030 2 C ls + 44 -.509030 3 C ls 53 .493867 4 O ls + 62 .493867 5 O ls 15 .472782 1 Fe dzz + 22 -.427703 1 Fe ls 38 -.426302 2 C lz + 47 .426302 3 C lz 71 .357230 6 C ls + + Vector 64 Occ=0.000000D+00 E= 4.961047D-01 Symmetry=a2" + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 25 4.252689 1 Fe lz 38 1.887975 2 C lz + 47 1.887975 3 C lz 29 -1.310401 1 Fe lz + 53 -1.054872 4 O ls 62 1.054872 5 O ls + 44 .974399 3 C ls 35 -.974399 2 C ls + 74 -.408066 6 C lz 83 -.408066 7 C lz + + Vector 65 Occ=0.000000D+00 E= 5.028706D-01 Symmetry=a1' + Bfn. Coefficient Atom+Function Bfn. Coefficient Atom+Function + ----- ------------ --------------- ----- ------------ --------------- + 22 1.389135 1 Fe ls 44 -1.201637 3 C ls + 35 -1.201637 2 C ls 71 -1.074804 6 C ls + 80 -1.074804 7 C ls 89 -1.074804 8 C ls + 53 .626844 4 O ls 62 .626844 5 O ls + 26 .578775 1 Fe ls 107 .484523 10 O ls + + + Mulliken analysis of the total density + -------------------------------------- + + Atom Charge Shell Charges + ----------- ------ ------------------------------------------------------- + 1 Fe 26 25.25 1.99 8.00 7.65 3.00 3.45 .94 .21 + 2 C 6 5.71 1.99 1.78 1.94 + 3 C 6 5.71 1.99 1.78 1.94 + 4 O 8 8.47 1.99 2.51 3.98 + 5 O 8 8.47 1.99 2.51 3.98 + 6 C 6 5.63 1.99 1.77 1.87 + 7 C 6 5.63 1.99 1.77 1.87 + 8 C 6 5.63 1.99 1.77 1.87 + 9 O 8 8.50 1.99 2.51 4.00 + 10 O 8 8.50 1.99 2.51 4.00 + 11 O 8 8.50 1.99 2.51 4.00 + + + 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: 3055 3055 5.54e+04 1.88e+04 8.05e+04 0 0 0 +bytes total: 3.18e+08 5.65e+07 1.82e+08 0.00e+00 0.00e+00 0.00e+00 +bytes remote: 2.33e+08 1.92e+07 1.39e+08 0.00e+00 0.00e+00 0.00e+00 +Max memory consumed for GA by this process: 396800 bytes +Number of requests serviced: 44840 + +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 30 14 + current total bytes 0 0 + maximum total bytes 7013608 7305148 + maximum total K-bytes 7014 7306 + maximum total M-bytes 8 8 + + + + CITATION + -------- + + Please use the following citation when publishing results + obtained with NWChem: + + High Performance Computational Chemistry Group, "NWChem, A + Computational Chemistry Package for Parallel Computers, + Version 2.1" (1997), Pacific Northwest National Laboratory, + Richland, Washington 99352-0999, USA. + + + + Total times cpu: 302.6s wall: 309.1s