~ubuntu-branches/ubuntu/vivid/psicode/vivid

Viewing changes to tests/extrema-zmat/output.ref

Committer: Bazaar Package Importer
Author(s): Michael Banck
Date: 2008-06-07 16:49:57 UTC
mfrom: (2.1.2 hardy)
Revision ID: james.westby@ubuntu.com-20080607164957-8pifvb133yjlkagn

Tags: 3.3.0-3

http://bugs.debian.org/464867

* debian/rules (DEB_MAKE_CHECK_TARGET): Do not abort test suite on
  failures.
* debian/rules (DEB_CONFIGURE_EXTRA_FLAGS): Set ${bindir} to /usr/lib/psi.
* debian/rules (install/psi3): Move psi3 file to /usr/bin.
* debian/patches/07_464867_move_executables.dpatch: New patch, add
  /usr/lib/psi to the $PATH, so that the moved executables are found.
  (closes: #464867)
* debian/patches/00list: Adjusted.

files added:
bin/install-sh

configure.ac

debian/TODO

debian/patches/00list

debian/patches/01_DESTDIR.dpatch

debian/patches/02_FHS.dpatch

debian/patches/03_debian_docdir.dpatch

debian/patches/04_man.dpatch

debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch

debian/patches/07_464867_move_executables.dpatch

debian/watch

doc/progman/svn.eps.in

doc/progman/svn.fig

doc/progman/svn.tex

doc/userman/prsty.bst.in

src/bin/ccdensity/G.c

src/bin/ccdensity/G_norm.c

src/bin/ccdensity/ael.c

src/bin/ccdensity/get_rho_params.c

src/bin/ccdensity/get_td_params.c

src/bin/ccdensity/ltdensity.c

src/bin/ccdensity/ltdensity_intermediates.c

src/bin/ccdensity/norm.c

src/bin/ccdensity/oscillator_strength.c

src/bin/ccdensity/rotational_strength.c

src/bin/ccdensity/rtdensity.c

src/bin/ccdensity/setup_LR.c

src/bin/ccdensity/sort_ltd_rohf.c

src/bin/ccdensity/sort_ltd_uhf.c

src/bin/ccdensity/sort_rtd_rohf.c

src/bin/ccdensity/sort_rtd_uhf.c

src/bin/ccdensity/td_cleanup.c

src/bin/ccdensity/td_print.c

src/bin/ccdensity/td_setup.c

src/bin/ccdensity/tdensity.c

src/bin/ccdensity/transL.c

src/bin/ccdensity/transdip.c

src/bin/ccdensity/transp.c

src/bin/ccdensity/x_Gabcd.c

src/bin/ccdensity/x_Gciab.c

src/bin/ccdensity/x_Gciab_uhf.c

src/bin/ccdensity/x_Gibja.c

src/bin/ccdensity/x_Gibja_uhf.c

src/bin/ccdensity/x_Gijab.c

src/bin/ccdensity/x_Gijab_ROHF.c

src/bin/ccdensity/x_Gijab_uhf.c

src/bin/ccdensity/x_Gijka.c

src/bin/ccdensity/x_Gijka_uhf.c

src/bin/ccdensity/x_Gijkl.c

src/bin/ccdensity/x_V.c

src/bin/ccdensity/x_oe_intermediates.c

src/bin/ccdensity/x_oe_intermediates_rhf.c

src/bin/ccdensity/x_onepdm.c

src/bin/ccdensity/x_onepdm_uhf.c

src/bin/ccdensity/x_te_intermediates.c

src/bin/ccdensity/x_te_intermediates_rhf.c

src/bin/ccdensity/x_xi1.c

src/bin/ccdensity/x_xi1_connected.c

src/bin/ccdensity/x_xi1_rhf.c

src/bin/ccdensity/x_xi1_uhf.c

src/bin/ccdensity/x_xi2.c

src/bin/ccdensity/x_xi2_rhf.c

src/bin/ccdensity/x_xi2_uhf.c

src/bin/ccdensity/x_xi_check.c

src/bin/ccdensity/x_xi_intermediates.c

src/bin/ccdensity/zero_pdm.c

src/bin/ccenergy/FT2_cc2.c

src/bin/ccenergy/cc2_Wabei.c

src/bin/ccenergy/cc2_WabeiT2.c

src/bin/ccenergy/cc2_WabijT2.c

src/bin/ccenergy/cc2_Wmbij.c

src/bin/ccenergy/cc2_WmbijT2.c

src/bin/ccenergy/cc2_Wmnij.c

src/bin/ccenergy/cc2_faeT2.c

src/bin/ccenergy/cc2_fmiT2.c

src/bin/ccenergy/cc2_t2.c

src/bin/ccenergy/cc3.c

src/bin/ccenergy/cc3_RHF.c

src/bin/ccenergy/cc3_UHF.c

src/bin/ccenergy/cc3_Wabei.c

src/bin/ccenergy/cc3_Wamef.c

src/bin/ccenergy/cc3_Wmbij.c

src/bin/ccenergy/cc3_Wmnie.c

src/bin/ccenergy/cc3_Wmnij.c

src/bin/ccenergy/denom.c

src/bin/ccenergy/init_3d_array.c

src/bin/ccenergy/pair_energies.c

src/bin/ccenergy/purge_HET1.c

src/bin/cceom/cc2_hbar_extra.c

src/bin/cceom/cc2_sigma.c

src/bin/cceom/cc3_HC1.c

src/bin/cceom/cc3_HC1ET1.c

src/bin/cceom/cc3_sigma_RHF.c

src/bin/cceom/cc3_sigma_UHF.c

src/bin/cceom/follow_root.c

src/bin/cceom/norm_HC1.c

src/bin/cceom/restart_with_root.c

src/bin/cceom/sigmaCC3.c

src/bin/cceom/sigmaCC3_RHF.c

src/bin/cceom/sigma_full.c

src/bin/cchbar/Fai.c

src/bin/cchbar/HET1_Wabef.c

src/bin/cchbar/Wabei_RHF.c

src/bin/cchbar/Wabei_RHF_FT2_a.c

src/bin/cchbar/Wabij.c

src/bin/cchbar/cc2_Wabei.c

src/bin/cchbar/cc2_Wmbej.c

src/bin/cchbar/cc2_Wmbij.c

src/bin/cchbar/cc2_Zmbej.c

src/bin/cchbar/cc3_HET1.c

src/bin/cchbar/norm_HET1.c

src/bin/cchbar/reference.c

src/bin/cchbar/status.c

src/bin/cclambda/L3_AAA.c

src/bin/cclambda/L3_AAB.c

src/bin/cclambda/Lamp_write.c

src/bin/cclambda/c_clean.c

src/bin/cclambda/cc2_Gai.c

src/bin/cclambda/cc2_L1.c

src/bin/cclambda/cc2_L2.c

src/bin/cclambda/cc2_WmnieL2.c

src/bin/cclambda/cc2_faeL2.c

src/bin/cclambda/cc2_fmiL2.c

src/bin/cclambda/cc2_hbar_extra.c

src/bin/cclambda/cc3_l3l1.c

src/bin/cclambda/cc3_l3l2.c

src/bin/cclambda/cc3_t3l1.c

src/bin/cclambda/cc3_t3x.c

src/bin/cclambda/cc3_t3z.c

src/bin/cclambda/hbar_extra.c

src/bin/cclambda/ortho_Rs.c

src/bin/cclambda/projections.c

src/bin/cclambda/spinad_amps.c

src/bin/cclambda/status.c

src/bin/ccresponse/amp_write.c

src/bin/ccresponse/cc2_LHX1Y1.c

src/bin/ccresponse/cc2_LHX1Y2.c

src/bin/ccresponse/cc2_X1.c

src/bin/ccresponse/cc2_X2.c

src/bin/ccresponse/cc2_hbar_extra.c

src/bin/ccresponse/cc2_sort_X.c

src/bin/ccresponse/lambda_residuals.c

src/bin/ccresponse/linresp.c

src/bin/ccresponse/optrot.c

src/bin/ccresponse/pertbar.c

src/bin/ccresponse/polar.c

src/bin/ccresponse/sort_pert.c

src/bin/ccresponse/transpert.c

src/bin/ccsort/Local.h

src/bin/ccsort/build_B_RHF.c

src/bin/ccsort/build_F_RHF.c

src/bin/ccsort/build_abcd_packed.c

src/bin/ccsort/cc_memcheck.c

src/bin/ccsort/cphf_B.c

src/bin/ccsort/cphf_F.c

src/bin/ccsort/domain_print.c

src/bin/ccsort/file_build_multipass.c

src/bin/ccsort/file_build_presort.c

src/bin/ccsort/idx_permute_multipass.c

src/bin/ccsort/idx_permute_presort.c

src/bin/ccsort/local.c

src/bin/ccsort/local_magnetic.c

src/bin/ccsort/local_polar.c

src/bin/ccsort/sort_pert.c

src/bin/ccsort/transform_two_rhf.c

src/bin/ccsort/transpert.c

src/bin/cints/Default_Deriv1/oe_deriv1_ints.cc

src/bin/cints/Default_Deriv1/te_deriv1_ints.cc

src/bin/cints/GIAO_Deriv

src/bin/cints/GIAO_Deriv/giao_deriv.cc

src/bin/cints/GIAO_Deriv/giao_deriv.h

src/bin/cints/GIAO_Deriv/giao_oe_deriv.cc

src/bin/cints/GIAO_Deriv/giao_oe_deriv.h

src/bin/cints/GIAO_Deriv/giao_te_deriv.cc

src/bin/cints/GIAO_Deriv/giao_te_deriv.h

src/bin/cints/Tools/cdsalc.cc

src/bin/cints/Tools/cdsalc.h

src/bin/cints/Tools/compute_eri.cc

src/bin/cints/Tools/compute_eri.h

src/bin/cints/Tools/quartet_permutations.cc

src/bin/cphf/cphf_B.c

src/bin/cphf/zval_to_symbol.c

src/bin/dboc/ci_overlap.cc

src/bin/dboc/ci_overlap.h

src/bin/dboc/dets.h

src/bin/dboc/hfwfn.cc

src/bin/dboc/hfwfn.h

src/bin/dboc/stringblocks.cc

src/bin/dboc/stringblocks.h

src/bin/detcas/test_bfgs.c

src/bin/detci/calc_pt_block.c

src/bin/giao

src/bin/giao/Makefile.in

src/bin/giao/giao.cc

src/bin/input/build_cdsalc.c

src/bin/input/correlate.c

src/bin/intder

src/bin/intder/3dmatrix.cc

src/bin/intder/3dmatrix.h

src/bin/intder/INTDER2000.spec.pdf

src/bin/intder/Makefile.in

src/bin/intder/README

src/bin/intder/TODO

src/bin/intder/atom.cc

src/bin/intder/atom.h

src/bin/intder/bmat.cc

src/bin/intder/bmat.h

src/bin/intder/cartesian.cc

src/bin/intder/cartesian.h

src/bin/intder/deriv_io.cc

src/bin/intder/displacements.cc

src/bin/intder/displacements.h

src/bin/intder/globals.h

src/bin/intder/h_compute.cc

src/bin/intder/intco.cc

src/bin/intder/intco.h

src/bin/intder/intder.1

src/bin/intder/intder.cc

src/bin/intder/intder2000.f

src/bin/intder/misc.cc

src/bin/intder/molecule.cc

src/bin/intder/molecule.h

src/bin/intder/params.cc

src/bin/intder/params.h

src/bin/intder/read_geom.cc

src/bin/intder/tests.tar

src/bin/intder/transform.cc

src/bin/intder/transform.h

src/bin/mp2/Iab.c

src/bin/mp2/Iai.c

src/bin/mp2/Iia.c

src/bin/mp2/Iij.c

src/bin/mp2/Zvector.c

src/bin/mp2/amps.c

src/bin/mp2/build_A.c

src/bin/mp2/build_X.c

src/bin/mp2/check_energy.c

src/bin/mp2/deanti.c

src/bin/mp2/dipole.c

src/bin/mp2/fold.c

src/bin/mp2/lag.c

src/bin/mp2/relax_I.c

src/bin/mp2/relax_opdm.c

src/bin/mp2/sort_I.c

src/bin/mp2/sort_amps.c

src/bin/mp2/sort_opdm.c

src/bin/mp2/sort_twopdm.c

src/bin/mp2/twopdm.c

src/bin/mp2/write_data.c

src/bin/oeprop/get_opdm_lbl.c

src/bin/optking/README

src/bin/optking/README_PARALLEL.txt

src/bin/optking/README_PARALLEL2.txt

src/bin/optking/disp_freq_energy_cart.cc

src/bin/optking/disp_freq_grad_cart.cc

src/bin/optking/freq_energy_cart.cc

src/bin/optking/freq_grad_cart.cc

src/bin/optking/make_disp_cart.cc

src/bin/optking/read_constraints.cc

src/bin/transqt/semicanonical.c

src/bin/transqt2

src/bin/transqt2/MOInfo.h

src/bin/transqt2/Makefile.in

src/bin/transqt2/Params.h

src/bin/transqt2/cache.c

src/bin/transqt2/file_build_presort.c

src/bin/transqt2/get_moinfo.c

src/bin/transqt2/get_params.c

src/bin/transqt2/globals.h

src/bin/transqt2/idx_error.c

src/bin/transqt2/idx_permute_presort.c

src/bin/transqt2/semicanonical.c

src/bin/transqt2/transone.c

src/bin/transqt2/transqt.c

src/bin/transqt2/transtwo_rhf.c

src/bin/transqt2/transtwo_uhf.c

src/lib/libchkpt/cdsalc2cd.c

src/lib/libchkpt/cdsalcpi.c

src/lib/libchkpt/disp_irrep.c

src/lib/libchkpt/e_labeled.c

src/lib/libchkpt/exist.c

src/lib/libchkpt/override_occ.c

src/lib/libdpd/3d_sort.c

src/lib/libdpd/T3_AAA.c

src/lib/libdpd/T3_AAB.c

src/lib/libdpd/T3_RHF.c

src/lib/libdpd/T3_RHF_ic.c

src/lib/libdpd/cc3_sigma_RHF.c

src/lib/libdpd/cc3_sigma_RHF_ic.c

src/lib/libdpd/cc3_sigma_UHF.c

src/lib/libint/constants.h

src/lib/libqt/3d_array.c

src/lib/libqt/cc_excited.c

src/lib/libqt/cc_wfn.c

src/lib/libqt/ci_wfn.c

tests/README-NEW-TESTS

tests/casscf-fzc-sp

tests/casscf-fzc-sp/Makefile.in

tests/casscf-fzc-sp/input.dat

tests/casscf-fzc-sp/output.ref

tests/casscf-fzc-sp/psi.file14.ref

tests/casscf-sa-sp

tests/casscf-sa-sp/Makefile.in

tests/casscf-sa-sp/input.dat

tests/casscf-sa-sp/output.ref

tests/casscf-sa-sp/psi.file14.ref

tests/casscf-sp/psi.file14.ref

tests/cc21

tests/cc21/Makefile.in

tests/cc21/file11.ref

tests/cc21/input.dat

tests/cc21/output.ref

tests/cc22

tests/cc22/Makefile.in

tests/cc22/input.dat

tests/cc22/output.ref

tests/cc23

tests/cc23/Makefile.in

tests/cc23/file11.ref

tests/cc23/input.dat

tests/cc23/output.ref

tests/cc24

tests/cc24/Makefile.in

tests/cc24/file11.ref

tests/cc24/input.dat

tests/cc24/output.ref

tests/cc25

tests/cc25/Makefile.in

tests/cc25/file11.ref

tests/cc25/input.dat

tests/cc25/output.ref

tests/cc26

tests/cc26/Makefile.in

tests/cc26/file11.ref

tests/cc26/input.dat

tests/cc26/output.ref

tests/cc27

tests/cc27/Makefile.in

tests/cc27/file11.ref

tests/cc27/input.dat

tests/cc27/output.ref

tests/cc28

tests/cc28/Makefile.in

tests/cc28/input.dat

tests/cc28/output.ref

tests/cc29

tests/cc29/Makefile.in

tests/cc29/input.dat

tests/cc29/output.ref

tests/cc30

tests/cc30/Makefile.in

tests/cc30/input.dat

tests/cc30/output.ref

tests/cc31

tests/cc31/Makefile.in

tests/cc31/input.dat

tests/cc31/output.ref

tests/cc32

tests/cc32/Makefile.in

tests/cc32/input.dat

tests/cc32/output.ref

tests/cc33

tests/cc33/Makefile.in

tests/cc33/input.dat

tests/cc33/output.ref

tests/cc34

tests/cc34/Makefile.in

tests/cc34/input.dat

tests/cc34/output.ref

tests/cc35

tests/cc35/Makefile.in

tests/cc35/input.dat

tests/cc35/output.ref

tests/cc36

tests/cc36/Makefile.in

tests/cc36/input.dat

tests/cc36/output.ref

tests/cc37

tests/cc37/Makefile.in

tests/cc37/input.dat

tests/cc37/output.ref

tests/cc38

tests/cc38/Makefile.in

tests/cc38/input.dat

tests/cc38/output.ref

tests/cc39

tests/cc39/Makefile.in

tests/cc39/input.dat

tests/cc39/output.ref

tests/cc40

tests/cc40/Makefile.in

tests/cc40/input.dat

tests/cc40/output.ref

tests/cc41

tests/cc41/Makefile.in

tests/cc41/input.dat

tests/cc41/output.ref

tests/cc42

tests/cc42/Makefile.in

tests/cc42/input.dat

tests/cc42/output.ref

tests/cc43

tests/cc43/Makefile.in

tests/cc43/input.dat

tests/cc43/output.ref

tests/cc44

tests/cc44/Makefile.in

tests/cc44/input.dat

tests/cc44/output.ref

tests/cc45

tests/cc45/Makefile.in

tests/cc45/input.dat

tests/cc45/output.ref

tests/cc46

tests/cc46/Makefile.in

tests/cc46/input.dat

tests/cc46/output.ref

tests/cc47

tests/cc47/Makefile.in

tests/cc47/input.dat

tests/cc47/output.ref

tests/cc48

tests/cc48/Makefile.in

tests/cc48/input.dat

tests/cc48/output.ref

tests/cc49

tests/cc49/Makefile.in

tests/cc49/input.dat

tests/cc49/output.ref

tests/cc50

tests/cc50/Makefile.in

tests/cc50/input.dat

tests/cc50/output.ref

tests/ci-tdm

tests/ci-tdm/README

tests/ci-tdm/input.dat

tests/ci-tdm/output.ref

tests/cints-d1eri

tests/cints-d1eri/input.dat

tests/cints-d1eri/test.h2.pl

tests/fci-dipole

tests/fci-dipole/Makefile.in

tests/fci-dipole/input.dat

tests/fci-dipole/output.ref

tests/fci-h2o

tests/fci-h2o/Makefile.in

tests/fci-h2o/input.dat

tests/fci-h2o/output.ref

tests/fci-trans

tests/fci-trans/Makefile.in

tests/fci-trans/input.dat

tests/fci-trans/output.ref

tests/mp2-opt

tests/mp2-opt/Makefile.in

tests/mp2-opt/file11.ref

tests/mp2-opt/input.dat

tests/mp2-opt/output.ref

tests/mp2-scs

tests/mp2-scs/Makefile.in

tests/mp2-scs/input.dat

tests/mp2-scs/output.ref

tests/rasscf-sp

tests/rasscf-sp/Makefile.in

tests/rasscf-sp/input.dat

tests/rasscf-sp/output.ref

tests/rasscf-sp/psi.file14.ref

tests/scf-fc-numer

tests/scf-fc-numer/Makefile.in

tests/scf-fc-numer/file11.ref

tests/scf-fc-numer/input.dat

tests/scf-fc-numer/output.ref

tests/scf-fc-numer/scf-fc-numer-test.pl

tests/scf-freq-first-3

tests/scf-freq-first-3/Makefile.in

tests/scf-freq-first-3/file11.ref

tests/scf-freq-first-3/input.dat

tests/scf-freq-first-3/output.ref

tests/scf-freq-first-3/scf-freq-first-3.test.pl

tests/scf-freq-first-5

tests/scf-freq-first-5/Makefile.in

tests/scf-freq-first-5/file11.ref

tests/scf-freq-first-5/input.dat

tests/scf-freq-first-5/output.ref

tests/scf-freq-first-5/scf-freq-first-5.test.pl

tests/scf-freq-none-3

tests/scf-freq-none-3/Makefile.in

tests/scf-freq-none-3/input.dat

tests/scf-freq-none-3/output.ref

tests/scf-freq-none-3/scf-freq-none-3.test.pl

tests/scf-freq-none-5

tests/scf-freq-none-5/Makefile.in

tests/scf-freq-none-5/input.dat

tests/scf-freq-none-5/output.ref

tests/scf-freq-none-5/scf-freq-none-5.test.pl

tests/scf-opt12

tests/scf-opt12/Makefile.in

tests/scf-opt12/file11.ref

tests/scf-opt12/input.dat

tests/scf-opt12/output.ref

tests/scf-opt12/scf-opt12.test.pl

tests/scf-opt2-numer

tests/scf-opt2-numer/Makefile.in

tests/scf-opt2-numer/file11.ref

tests/scf-opt2-numer/input.dat

tests/scf-opt2-numer/output.ref

tests/scf-opt2-numer/scf-opt2-numer.test.pl

tests/scf-symm-fc-numer

tests/scf-symm-fc-numer/Makefile.in

tests/scf-symm-fc-numer/file11.ref

tests/scf-symm-fc-numer/input.dat

tests/scf-symm-fc-numer/output.ref

tests/scf-symm-fc-numer/scf-symm-fc-numer.pl

updates-3.2

updates-3.3

files removed:
INSTALL.pl

bin/config.local

bin/host.sh

bin/install.sh

configure.in

debian/patches/01_DESTDIR.patch

debian/patches/02_FHS.patch

debian/patches/03_debian_docdir.patch

doc/progman/cvs.fig

doc/progman/cvs.ps

doc/progman/cvs.tex

include/sizeof.h.in

src/bin/cceom-d

src/bin/cceom-d/MOInfo.h

src/bin/cceom-d/Makefile.in

src/bin/cceom-d/Params.h

src/bin/cceom-d/cache.c

src/bin/cceom-d/cceom-d.1

src/bin/cceom-d/cceom-d.c

src/bin/cceom-d/energy.c

src/bin/cceom-d/get_moinfo.c

src/bin/cceom-d/get_params.c

src/bin/cceom-d/globals.h

src/bin/cceom-d/intermediates.c

src/bin/cceom-d/onepdm.c

src/bin/ccresponse/Lbar.c

src/bin/ccresponse/Zijab.c

src/bin/ccresponse/mubar.c

src/bin/ccresponse/sortL.c

src/bin/ccresponse/sortmu.c

src/bin/ccresponse/transL.c

src/bin/ccresponse/transmu.c

src/bin/cctriples/W_sort.c

src/bin/cints/Tools/quartet_permutations.c

src/lib/libpsio/psio.gbl

src/lib/libpsio/psiotest.c

src/lib/libpsio/read_block.c

src/lib/libpsio/write_block.c

tests/casscf-sp/casscf-sp.test.pl

tests/casscf-sp/file14.ref

tests/cc1/cc1.test.pl

tests/cc10/cc10.test.pl

tests/cc11/cc11.test.pl

tests/cc12/cc12.test.pl

tests/cc13/cc13.test.pl

tests/cc14/cc14.test.pl

tests/cc15/cc15.test.pl

tests/cc16/cc16.test.pl

tests/cc17/cc17.test.pl

tests/cc18/cc18.test.pl

tests/cc19/cc19.test.pl

tests/cc2/cc2.test.pl

tests/cc3/cc3.test.pl

tests/cc4/cc4.test.pl

tests/cc5/cc5.test.pl

tests/cc6/cc6.test.pl

tests/cc7/cc7.test.pl

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tests/cc9/cc9.test.pl

tests/rohf-grad1

tests/rohf-grad1/Makefile.in

tests/rohf-grad1/file11.ref

tests/rohf-grad1/input.dat

tests/rohf-grad1/output.ref

tests/scf-freq-numer

tests/scf-freq-numer/Makefile.in

tests/scf-freq-numer/file11.ref

tests/scf-freq-numer/input.dat

tests/scf-freq-numer/output.ref

tests/scf-freq-numer/scf-freq-numer.test.pl

tests/scf-freq-symm-numer

tests/scf-freq-symm-numer/Makefile.in

tests/scf-freq-symm-numer/file11.ref

tests/scf-freq-symm-numer/input.dat

tests/scf-freq-symm-numer/output.ref

tests/scf-freq-symm-numer/scf-freq-symm-numer.test.pl

tests/scf-opt8

tests/scf-opt8/Makefile.in

tests/scf-opt8/file11.ref

tests/scf-opt8/input.dat

tests/scf-opt8/output.ref

tests/scf-opt8/scf-opt8.test.pl

tests/uhf-grad1

tests/uhf-grad1/Makefile.in

tests/uhf-grad1/file11.ref

tests/uhf-grad1/input.dat

tests/uhf-grad1/output.ref

updates

files modified:
INSTALL

Makefile.in

README

aclocal.m4

bin/config.guess

bin/config.sub

configure

debian/changelog

debian/compat

debian/control

debian/copyright

debian/dirs

debian/rules

doc/MakeRules.in

doc/MakeVars.in

doc/Makefile.in

doc/installation/installation.tex

doc/macros.tex.in

doc/progman/Makefile.in

doc/progman/adding_new_code.tex

doc/progman/c_program.tex

doc/progman/checkpointfile.tex

doc/progman/documentation.tex

doc/progman/history.tex

doc/progman/ip.tex

doc/progman/iwl.tex

doc/progman/other_libs.tex

doc/progman/progman.tex

doc/progman/qt.tex

doc/progman/style.tex

doc/reference.tex

doc/userman/Makefile.in

doc/userman/bibliography.bib

doc/userman/cc.tex

doc/userman/detcas.tex

doc/userman/detci.tex

doc/userman/input.tex

doc/userman/introduction.tex

doc/userman/mp2.tex

doc/userman/oeprop.tex

doc/userman/opt.tex

doc/userman/tutorial.tex

doc/userman/userman.tex

include/Makefile.in

include/ccfiles.h

include/chkpt_params.h.in

include/physconst.h

include/psifiles.h

include/psitypes.h

lib/Makefile.in

lib/pbasis.dat

lib/psi.dat

misc/psi3.dox

src/Makefile.in

src/bin/MakeRules.in

src/bin/MakeVars.in

src/bin/Makefile.in

src/bin/ccdensity/Gabcd.c

src/bin/ccdensity/Gciab.c

src/bin/ccdensity/Gibja.c

src/bin/ccdensity/Gijab_ROHF.c

src/bin/ccdensity/Gijab_UHF.c

src/bin/ccdensity/Gijka.c

src/bin/ccdensity/Gijkl.c

src/bin/ccdensity/Iab.c

src/bin/ccdensity/Iai.c

src/bin/ccdensity/Iia.c

src/bin/ccdensity/Iij.c

src/bin/ccdensity/MOInfo.h

src/bin/ccdensity/Makefile.in

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src/bin/ccdensity/deanti_UHF.c

src/bin/ccdensity/dipole.c

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src/bin/ccdensity/dump_UHF.c

src/bin/ccdensity/energy.c

src/bin/ccdensity/fold.c

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src/bin/ccdensity/fold_UHF.c

src/bin/ccdensity/get_moinfo.c

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src/bin/ccdensity/idx_error.c

src/bin/ccdensity/lag.c

src/bin/ccdensity/onepdm.c

src/bin/ccdensity/relax_D.c

src/bin/ccdensity/sortone.c

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src/bin/ccdensity/sortone_UHF.c

src/bin/ccdensity/twopdm.c

src/bin/ccenergy/BT2.c

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src/bin/ccenergy/sort_amps.c

src/bin/ccenergy/spinad_amps.c

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src/bin/cceom/MOInfo.h

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src/bin/cceom/amp_write.c

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src/bin/cceom/check_sum.c

src/bin/cceom/diag.c

src/bin/cceom/diagSS.c

src/bin/cceom/form_diagonal.c

src/bin/cceom/get_eom_params.c

src/bin/cceom/get_moinfo.c

src/bin/cceom/get_params.c

src/bin/cceom/globals.h

src/bin/cceom/hbar_extra.c

src/bin/cceom/hbar_norms.c

src/bin/cceom/local.c

src/bin/cceom/local_guess.c

src/bin/cceom/norm.c

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src/bin/cceom/restart.c

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src/bin/cceom/write_Rs.c

src/bin/cchbar/F.c

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src/bin/cclambda/Lnorm.c

src/bin/cclambda/Local.h

src/bin/cclambda/Lsave.c

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src/bin/cclambda/check_ortho.c

src/bin/cclambda/check_sum.c

src/bin/cclambda/converged.c

src/bin/cclambda/denom.c

src/bin/cclambda/diis.c

src/bin/cclambda/dijabL2.c

src/bin/cclambda/get_moinfo.c

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src/bin/cclambda/globals.h

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src/bin/cclambda/local.c

src/bin/cclambda/overlap.c

src/bin/cclambda/overlap_LAMPS.c

src/bin/cclambda/pseudoenergy.c

src/bin/cclambda/sort_amps.c

src/bin/ccresponse/LCX.c

src/bin/ccresponse/LHX1Y1.c

src/bin/ccresponse/LHX1Y2.c

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src/bin/ccresponse/MOInfo.h

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src/bin/ccresponse/X1.c

src/bin/ccresponse/X2.c

src/bin/ccresponse/ccresponse.c

src/bin/ccresponse/compute_X.c

src/bin/ccresponse/denom.c

src/bin/ccresponse/diis.c

src/bin/ccresponse/get_moinfo.c

src/bin/ccresponse/get_params.c

src/bin/ccresponse/hbar_extra.c

src/bin/ccresponse/init_X.c

src/bin/ccresponse/local.c

src/bin/ccresponse/pseudopolar.c

src/bin/ccresponse/sort_X.c

src/bin/ccresponse/sort_lamps.c

src/bin/ccsort/MOInfo.h

src/bin/ccsort/Makefile.in

src/bin/ccsort/Params.h

src/bin/ccsort/b_sort.c

src/bin/ccsort/c_sort.c

src/bin/ccsort/ccsort.c

src/bin/ccsort/classify.c

src/bin/ccsort/d_sort.c

src/bin/ccsort/d_spinad.c

src/bin/ccsort/distribute.c

src/bin/ccsort/e_sort.c

src/bin/ccsort/fock.c

src/bin/ccsort/get_moinfo.c

src/bin/ccsort/get_params.c

src/bin/ccsort/globals.h

src/bin/ccsort/gprgid.c

src/bin/ccsort/integrals.tex

src/bin/ccsort/sort_oei.c

src/bin/ccsort/sort_tei.c

src/bin/cctriples/ET_RHF.c

src/bin/cctriples/ET_RHF_allijk.c

src/bin/cctriples/ET_UHF_AAA.c

src/bin/cctriples/ET_UHF_AAB.c

src/bin/cctriples/ET_UHF_ABB.c

src/bin/cctriples/ET_UHF_BBB.c

src/bin/cctriples/Makefile.in

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src/bin/cints/Default_Deriv1/deriv1.c

src/bin/cints/Default_Deriv1/oe_deriv1.c

src/bin/cints/Default_Deriv1/te_deriv1_scf_thread_symm.c

src/bin/cints/Default_Deriv2/deriv2.c

src/bin/cints/Default_Deriv2/oe_deriv2.c

src/bin/cints/Default_Ints/oe_ints.c

src/bin/cints/Default_Ints/oe_osrr.h

src/bin/cints/Default_Ints/te_ints.c

src/bin/cints/Documentation/commandline.html

src/bin/cints/Documentation/description.html

src/bin/cints/Makefile.in

src/bin/cints/OEProp_Ints/angmom_ints.c

src/bin/cints/OEProp_Ints/moment_ints.c

src/bin/cints/Tools/compute_scf_opdm.c

src/bin/cints/Tools/gto.c

src/bin/cints/Tools/moinfo.c

src/bin/cints/Tools/quartet_permutations.h

src/bin/cints/Tools/small_fns.c

src/bin/cints/Tools/small_fns.h

src/bin/cints/Tools/symm.c

src/bin/cints/Tools/taylor_fm_eval.c

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src/bin/cints/parsing.c

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src/bin/clag/clag.c

src/bin/cphf/Makefile.in

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src/bin/cphf/build_hessian.c

src/bin/cphf/cphf.c

src/bin/cphf/cphf_F.c

src/bin/cphf/cphf_X.c

src/bin/cphf/globals.h

src/bin/cphf/setup.c

src/bin/cphf/vibration.c

src/bin/cscf/Makefile.in

src/bin/cscf/cleanup.c

src/bin/cscf/common.h

src/bin/cscf/cscf.1

src/bin/cscf/cscf.c

src/bin/cscf/diis.c

src/bin/cscf/dmat.c

src/bin/cscf/dmat_2.c

src/bin/cscf/dmatuhf.c

src/bin/cscf/ecalc.c

src/bin/cscf/errchk.c

src/bin/cscf/findit.c

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src/bin/cscf/form_vec.c

src/bin/cscf/formg2.c

src/bin/cscf/formg_direct.c

src/bin/cscf/formgc.c

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src/bin/cscf/gprgid.c

src/bin/cscf/guess.c

src/bin/cscf/init_scf.c

src/bin/cscf/init_uhf.c

src/bin/cscf/occ_fun.c

src/bin/cscf/packit_c.c

src/bin/cscf/packit_o.c

src/bin/cscf/phases.c

src/bin/cscf/rdone.c

src/bin/cscf/rdtwo.c

src/bin/cscf/rotate_vector.c

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src/bin/cscf/scf_iter.c

src/bin/cscf/scf_iter_2.c

src/bin/cscf/schmit.c

src/bin/cscf/schmit_uhf.c

src/bin/cscf/sdot.c

src/bin/cscf/shalf.c

src/bin/cscf/uhf_iter.c

src/bin/dboc/Makefile.in

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src/bin/dboc/linalg.cc

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src/bin/dboc/moinfo.h

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src/bin/dboc/rccsd.cc

src/bin/dboc/rci.cc

src/bin/dboc/rhf.cc

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src/bin/dboc/rohf.cc

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src/bin/detcas/Makefile.in

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src/bin/detcas/indpairs.cc

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src/bin/detcas/read_lag.c

src/bin/detcas/ref_orbs.c

src/bin/detcas/step.c

src/bin/detcas/thetas.c

src/bin/detcasman/detcasman.c

src/bin/detci/calc_d.c

src/bin/detci/civect.cc

src/bin/detci/civect.h

src/bin/detci/datafiles/h2o.dz.input

src/bin/detci/datafiles/timings

src/bin/detci/detci.1

src/bin/detci/detci.cc

src/bin/detci/genci.h

src/bin/detci/gencic.c

src/bin/detci/get_mo_info.c

src/bin/detci/ints.c

src/bin/detci/mitrush_iter.cc

src/bin/detci/mpn.cc

src/bin/detci/olsengraph.cc

src/bin/detci/opdm.cc

src/bin/detci/params.cc

src/bin/detci/sem.cc

src/bin/detci/set_ciblks.c

src/bin/detci/sigma.cc

src/bin/detci/structs.h

src/bin/detci/tpdm.cc

src/bin/extrema/Coord_Base/coord_base.cc

src/bin/extrema/extrema.h

src/bin/geom/geom.c

src/bin/input/Makefile.in

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src/bin/input/projection.c

src/bin/input/read_basis.c

src/bin/input/read_chkpt.c

src/bin/input/write_scf_to_chkpt.c

src/bin/input/write_to_chkpt.c

src/bin/localize/local.c

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src/bin/optking/compute_H.cc

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src/bin/optking/delocalize.cc

src/bin/optking/energy_save.cc

src/bin/optking/freq_grad.cc

src/bin/optking/get_optinfo.c

src/bin/optking/get_syminfo.cc

src/bin/optking/grad_energy.cc

src/bin/optking/grad_save.cc

src/bin/optking/internals.cc

src/bin/optking/lin_bend.h

src/bin/optking/make_disp.cc

src/bin/optking/new_geom.cc

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src/bin/optking/opt.h

src/bin/optking/opt_step.cc

src/bin/optking/optking.1

src/bin/optking/out_of_plane.h

src/bin/optking/print_zmat.cc

src/bin/optking/stretch.h

src/bin/optking/torsion.h

src/bin/optking/zmat_to_intco.c

src/bin/psi3/Makefile.in

src/bin/psi3/psi3.1

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src/bin/transqt/Makefile.in

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src/lib/libchkpt/atom_dummy.c

src/lib/libchkpt/atom_pos.c

src/lib/libchkpt/cartrep.c

src/lib/libchkpt/ccvecs.c

src/lib/libchkpt/chkpt.h

src/lib/libchkpt/close.c

src/lib/libchkpt/clsdpi.c

src/lib/libchkpt/contr.c

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src/lib/libchkpt/disp.c

src/lib/libchkpt/ecorr.c

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src/lib/libchkpt/enuc.c

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src/lib/libchkpt/felement.c

src/lib/libchkpt/fgeom.c

src/lib/libchkpt/frzcpi.c

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src/lib/libchkpt/nshell.c

src/lib/libchkpt/nso.c

src/lib/libchkpt/nsymhf.c

src/lib/libchkpt/num_unique_atom.c

src/lib/libchkpt/num_unique_shell.c

src/lib/libchkpt/openpi.c

src/lib/libchkpt/orbspi.c

src/lib/libchkpt/phase_check.c

src/lib/libchkpt/ref.c

src/lib/libchkpt/rottype.c

src/lib/libchkpt/rref.c

src/lib/libchkpt/scf.c

src/lib/libchkpt/shell_transm.c

src/lib/libchkpt/shells_per_am.c

src/lib/libchkpt/sloc.c

src/lib/libchkpt/sloc_new.c

src/lib/libchkpt/snuc.c

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src/lib/libchkpt/us2s.c

src/lib/libchkpt/usotao.c

src/lib/libchkpt/usotbf.c

src/lib/libchkpt/zmat.c

src/lib/libchkpt/zvals.c

src/lib/libciomr/Makefile.in

src/lib/libciomr/add_arr.c

src/lib/libciomr/add_mat.c

src/lib/libciomr/block_alloc.c

src/lib/libciomr/common.h

src/lib/libciomr/dot.c

src/lib/libciomr/eigout.c

src/lib/libciomr/eigsort.c

src/lib/libciomr/eivout.c

src/lib/libciomr/errors.c

src/lib/libciomr/ffile.c

src/lib/libciomr/flin.c

src/lib/libciomr/fndcor.c

src/lib/libciomr/get_file_info.c

src/lib/libciomr/get_param.c

src/lib/libciomr/i2sec.c

src/lib/libciomr/includes.h

src/lib/libciomr/init_array.c

src/lib/libciomr/init_matrix.c

src/lib/libciomr/init_ptrs.c

src/lib/libciomr/int_pac.c

src/lib/libciomr/io_getline.c

src/lib/libciomr/io_locate.c

src/lib/libciomr/ioopen.c

src/lib/libciomr/libciomr.h

src/lib/libciomr/lubksb.c

src/lib/libciomr/ludcmp.c

src/lib/libciomr/mmult.c

src/lib/libciomr/mtest.c

src/lib/libciomr/mxmb.c

src/lib/libciomr/mxmbol.c

src/lib/libciomr/old_inp.c

src/lib/libciomr/pointers.h

src/lib/libciomr/print_array.c

src/lib/libciomr/print_mat.c

src/lib/libciomr/psi_start.c

src/lib/libciomr/r_async.c

src/lib/libciomr/ram.c

src/lib/libciomr/rclose.c

src/lib/libciomr/resource.c

src/lib/libciomr/rfile.c

src/lib/libciomr/rgetsa.c

src/lib/libciomr/rread.c

src/lib/libciomr/rsetsa.c

src/lib/libciomr/rsp.c

src/lib/libciomr/rwrit.c

src/lib/libciomr/s_async.c

src/lib/libciomr/sec2i.c

src/lib/libciomr/sequential.c

src/lib/libciomr/sortc.c

src/lib/libciomr/sorto.c

src/lib/libciomr/sq_rsp.c

src/lib/libciomr/sq_to_tri.c

src/lib/libciomr/sread.c

src/lib/libciomr/srew.c

src/lib/libciomr/structs.h

src/lib/libciomr/swrit.c

src/lib/libciomr/tqli.c

src/lib/libciomr/tred2.c

src/lib/libciomr/tri_to_sq.c

src/lib/libciomr/tstart.c

src/lib/libciomr/types.h

src/lib/libciomr/wreadw.c

src/lib/libciomr/wwritw.c

src/lib/libciomr/zero.c

src/lib/libderiv/MakeVars.in

src/lib/libderiv/Makefile.in

src/lib/libderiv/Makefile.libderiv

src/lib/libdpd/Makefile.in

src/lib/libdpd/block_matrix.c

src/lib/libdpd/buf4_axpy.c

src/lib/libdpd/buf4_close.c

src/lib/libdpd/buf4_copy.c

src/lib/libdpd/buf4_init.c

src/lib/libdpd/buf4_mat_irrep_rd.c

src/lib/libdpd/buf4_mat_irrep_rd_block.c

src/lib/libdpd/buf4_mat_irrep_row_rd.c

src/lib/libdpd/buf4_mat_irrep_row_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt.c

src/lib/libdpd/buf4_mat_irrep_wrt_block.c

src/lib/libdpd/buf4_scm.c

src/lib/libdpd/buf4_scmcopy.c

src/lib/libdpd/buf4_sort.c

src/lib/libdpd/buf4_sort_axpy.c

src/lib/libdpd/buf4_sort_ooc.c

src/lib/libdpd/buf4_symm2.c

src/lib/libdpd/close.c

src/lib/libdpd/contract222.c

src/lib/libdpd/contract244.c

src/lib/libdpd/contract424.c

src/lib/libdpd/contract442.c

src/lib/libdpd/contract444.c

src/lib/libdpd/dot14.c

src/lib/libdpd/dot23.c

src/lib/libdpd/dot24.c

src/lib/libdpd/dpd.h

src/lib/libdpd/error.c

src/lib/libdpd/file2_axpy.c

src/lib/libdpd/file2_cache.c

src/lib/libdpd/file2_init.c

src/lib/libdpd/file4_cache.c

src/lib/libdpd/file4_init.c

src/lib/libdpd/file4_init_nocache.c

src/lib/libdpd/file4_mat_irrep_rd.c

src/lib/libdpd/file4_mat_irrep_rd_block.c

src/lib/libdpd/file4_mat_irrep_row_rd.c

src/lib/libdpd/file4_mat_irrep_row_wrt.c

src/lib/libdpd/file4_mat_irrep_wrt_block.c

src/lib/libdpd/init.c

src/lib/libdpd/memfree.c

src/lib/libint/MakeVars.in

src/lib/libint/Makefile.in

src/lib/libint/Makefile.libint

src/lib/libint/build_libint.c

src/lib/libint/build_libint.h

src/lib/libint/emit_hrr_build.c

src/lib/libint/emit_hrr_build_macro.c

src/lib/libint/emit_order.c

src/lib/libint/emit_vrr_build.c

src/lib/libint/emit_vrr_build_macro.c

src/lib/libint/vrr_build.c

src/lib/libipv1/Makefile.in

src/lib/libipv1/ip_alloc.c

src/lib/libipv1/ip_alloc.gbl

src/lib/libipv1/ip_alloc.lcl

src/lib/libipv1/ip_cwk.c

src/lib/libipv1/ip_cwk.gbl

src/lib/libipv1/ip_cwk.lcl

src/lib/libipv1/ip_data.c

src/lib/libipv1/ip_data.gbl

src/lib/libipv1/ip_data.lcl

src/lib/libipv1/ip_error.c

src/lib/libipv1/ip_error.gbl

src/lib/libipv1/ip_error.lcl

src/lib/libipv1/ip_karray.c

src/lib/libipv1/ip_karray.gbl

src/lib/libipv1/ip_karray.lcl

src/lib/libipv1/ip_print.c

src/lib/libipv1/ip_print.gbl

src/lib/libipv1/ip_print.lcl

src/lib/libipv1/ip_read.c

src/lib/libipv1/ip_read.gbl

src/lib/libipv1/ip_read.lcl

src/lib/libipv1/scan.gbl

src/lib/libipv1/scan.l

src/lib/libipv1/scan.lcl

src/lib/libipv1/y.tab.gbl

src/lib/libipv1/y.tab.lcl

src/lib/libiwl/Makefile.in

src/lib/libpsio/Makefile.in

src/lib/libpsio/close.c

src/lib/libpsio/done.c

src/lib/libpsio/error.c

src/lib/libpsio/get_address.c

src/lib/libpsio/get_global_address.c

src/lib/libpsio/init.c

src/lib/libpsio/libpsio.html

src/lib/libpsio/open.c

src/lib/libpsio/psio.h

src/lib/libpsio/read.c

src/lib/libpsio/rw.c

src/lib/libpsio/tocclean.c

src/lib/libpsio/tocdel.c

src/lib/libpsio/toclen.c

src/lib/libpsio/tocread.c

src/lib/libpsio/tocscan.c

src/lib/libpsio/tocwrite.c

src/lib/libpsio/write.c

src/lib/libqt/Makefile.in

src/lib/libqt/lapack_intfc.c

src/lib/libqt/qt.h

src/lib/libqt/ras_set.c

src/lib/libqt/timer.c

src/lib/libr12/MakeVars.in

src/lib/libr12/Makefile.in

src/lib/libr12/Makefile.libr12

src/lib/libr12/build_libr12.c

src/lib/libr12/emit_grt_order.c

src/lib/libr12/emit_hrr_t_build.c

src/lib/libr12/emit_vrr_r_build.c

src/lib/libr12/emit_vrr_t1_build.c

src/lib/libr12/emit_vrr_t2_build.c

src/lib/libr12/r_vrr_build.c

src/lib/libr12/t1_vrr_build.c

src/lib/libr12/t2_vrr_build.c

src/util/MakeRules.in

src/util/MakeVars.in

src/util/Makefile.in

src/util/psi2molden/Makefile.in

src/util/tocprint/Makefile.in

src/util/tocprint/cc2unit.c

src/util/tocprint/tocprint.c

tests/INDEX

tests/MakeVars.in

tests/Makefile.in

tests/casscf-sp/input.dat

tests/casscf-sp/output.ref

tests/cc1/file11.ref

tests/cc1/output.ref

tests/cc10/input.dat

tests/cc11/input.dat

tests/cc12/output.ref

tests/cc15/input.dat

tests/cc16/input.dat

tests/cc17/output.ref

tests/cc18/output.ref

tests/cc19/input.dat

tests/cc19/output.ref

tests/cc2/file11.ref

tests/cc2/output.ref

tests/cc3/file11.ref

tests/cc3/input.dat

tests/cc3/output.ref

tests/cc5/input.dat

tests/cc9/input.dat

tests/cisd-opt-numer/file11.ref

tests/cisd-opt-numer/input.dat

tests/cisd-opt-numer/output.ref

tests/driver.test.pl

tests/extrema-zmat/file11.ref

tests/extrema-zmat/output.ref

tests/mp2-opt-numer/file11.ref

tests/mp2-opt-numer/output.ref

tests/psitest.pl

tests/scf-opt-numer/file11.ref

tests/scf-opt-numer/input.dat

tests/scf-opt-numer/output.ref

tests/scf-opt/file11.ref

tests/scf-opt/input.dat

tests/scf-opt/output.ref

tests/scf-opt10/file11.ref

tests/scf-opt10/input.dat

tests/scf-opt10/output.ref

tests/scf-opt11/file11.ref

tests/scf-opt11/input.dat

tests/scf-opt11/output.ref

tests/scf-opt2/file11.ref

tests/scf-opt2/input.dat

tests/scf-opt2/output.ref

tests/scf-opt3/file11.ref

tests/scf-opt3/input.dat

tests/scf-opt3/output.ref

tests/scf-opt4/file11.ref

tests/scf-opt4/input.dat

tests/scf-opt4/output.ref

tests/scf-opt5/file11.ref

tests/scf-opt5/input.dat

tests/scf-opt5/output.ref

tests/scf-opt6/file11.ref

tests/scf-opt6/input.dat

tests/scf-opt6/output.ref

tests/scf-opt7/file11.ref

tests/scf-opt7/input.dat

tests/scf-opt7/output.ref

tests/scf-opt9/file11.ref

tests/scf-opt9/input.dat

tests/scf-opt9/output.ref

tests/scf-polar/input.dat

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tests/extrema-zmat/output.ref

******************************************************************************

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--------------

WELCOME TO

PSI 3

--------------

LABEL = STO-3G SCF H2O optimization using exterma/zmatrix

LABEL = STO-3G SCF NO2 opt using extrema/zmatrix

SHOWNORM = 0

PUREAM = 0

PRINT_LVL = 1

Parsed basis sets from /home/rking/psi3/lib/pbasis.dat

-Geometry before Center-of-Mass shift (a.u.):

Center X Y Z

------------ ----------------- ----------------- -----------------

131

133

2 1.3300000 0.0000000

132

134

3 1.3300000 2.5693627 0.0000000

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135

136

Note: To print *all* bond angles, out-of-plane

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angles, and torsion angles set print = 3

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139

135

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******************************************************************************

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user time = 0.02 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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user time = 0.07 seconds = 0.00 minutes

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system time = 0.02 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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******************************************************************************

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--------------------------------------------

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CINTS: An integrals program written in C

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LIBINT's real type length = 64 bit

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-CALCULATION CONSTANTS:

160

Label = STO-3G SCF H2O optimization using exterma/zmatrix

165

Label = STO-3G SCF NO2 opt using extrema/zmatrix

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Number of atoms = 3

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Number of atomic orbitals = 15

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Number of symmetry orbitals = 15

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Maximum AM in the basis = 1

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-SYMMETRY INFORMATION;

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Computational point group = C2v

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Computational point group = C2v

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Number of irreps = 4

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169

175

Wrote 1970 two-electron integrals to IWL file 33

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******************************************************************************

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user time = 0.02 seconds = 0.00 minutes

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user time = 0.05 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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184

******************************************************************************

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189

------------------------------------------

191

197

I think the multiplicity is 1.

192

198

If this is wrong, please specify the MULTP keyword

193

199

194

label = STO-3G SCF H2O optimization using exterma/zmatrix

200

label = STO-3G SCF NO2 opt using extrema/zmatrix

195

201

wfn = SCF

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202

reference = RHF

197

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multiplicity = 1

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charge = -1

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direct = false

200

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dertype = FIRST

201

convergence = 7

207

convergence = 10

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maxiter = 40

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209

guess = AUTO

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210

227

233

iter total energy delta E delta P diiser

228

234

1 -196.6109353106 2.543545e+02 0.000000e+00 0.000000e+00

229

235

2 -200.4514303852 3.840495e+00 1.388871e-01 4.237868e-01

230

3 -200.9604306748 5.090003e-01 2.499184e-02 3.079700e-01

231

4 -200.9971712646 3.674059e-02 6.245161e-03 8.918365e-02

232

5 -201.0112567082 1.408544e-02 6.288360e-03 4.857857e-02

233

6 -201.0127521783 1.495470e-03 1.700048e-03 1.772206e-02

234

7 -201.0130563073 3.041290e-04 1.158585e-03 7.810259e-03

235

8 -201.0130576189 1.311599e-06 6.470002e-05 3.567806e-04

236

9 -201.0130577135 9.458830e-08 2.180699e-05 1.033421e-04

237

10 -201.0130577142 7.225935e-10 1.912349e-06 7.732465e-06

238

11 -201.0130577143 1.625722e-11 2.022838e-07 1.138766e-06

239

12 -201.0130577143 1.080025e-12 8.002424e-08 4.025827e-07

236

3 -200.9850425594 5.336122e-01 3.042643e-02 3.079700e-01

237

4 -201.0048010836 1.975852e-02 6.313392e-03 5.982603e-02

238

5 -201.0112688524 6.467769e-03 3.616097e-03 3.078507e-02

239

6 -201.0129164980 1.647646e-03 2.295929e-03 1.202741e-02

240

7 -201.0130574857 1.409877e-04 8.011969e-04 4.621418e-03

241

8 -201.0130576976 2.118780e-07 2.538392e-05 1.894594e-04

242

9 -201.0130577134 1.582617e-08 7.294721e-06 4.605254e-05

243

10 -201.0130577142 8.183179e-10 1.942436e-06 1.160360e-05

244

11 -201.0130577143 1.045919e-11 2.423655e-07 1.208421e-06

245

12 -201.0130577143 5.684342e-14 2.090637e-08 1.475412e-07

246

13 -201.0130577143 5.684342e-14 4.327380e-09 2.548026e-08

247

14 -201.0130577143 0.000000e+00 6.274901e-10 3.040968e-09

248

15 -201.0130577143 5.684342e-14 1.967272e-11 1.140362e-10

240

249

241

250

Orbital energies (a.u.):

242

251

243

252

Doubly occupied orbitals

244

1B2 -19.812069 1A1 -19.811974 2A1 -14.953363

253

1B2 -19.812069 1A1 -19.811975 2A1 -14.953363

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254

3A1 -0.964421 2B2 -0.850524 4A1 -0.400468

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255

1B1 -0.180959 3B2 -0.130231 5A1 -0.118094

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256

1A2 -0.025316 4B2 0.054803 2B1 0.187056

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257

249

258

Unoccupied orbitals

250

6A1 0.579424 7A1 0.895168 5B2 1.309171

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252

253

SCF total energy = -201.013057714253

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kinetic energy = 201.587726485193

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nuc. attr. energy = -605.089757994318

256

elec. rep. energy = 202.488973794872

257

potential energy = -402.600784199446

258

virial theorem = 2.002858862889

259

6A1 0.579424 7A1 0.895168 5B2 1.309172

260

261

262

SCF total energy = -201.013057714254

263

kinetic energy = 201.587726326615

264

nuc. attr. energy = -605.089757786754

265

elec. rep. energy = 202.488973745886

266

potential energy = -402.600784040868

267

virial theorem = 2.002858862100

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268

wavefunction norm = 1.000000000000

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******************************************************************************

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user time = 0.00 seconds = 0.00 minutes

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system time = 0.01 seconds = 0.00 minutes

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user time = 0.01 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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276

******************************************************************************

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--------------------------------------------

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CINTS: An integrals program written in C

282

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LIBINT's real type length = 64 bit

283

292

284

293

-CALCULATION CONSTANTS:

285

Label = STO-3G SCF H2O optimization using exterma/zmatrix

294

Label = STO-3G SCF NO2 opt using extrema/zmatrix

286

295

Number of atoms = 3

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Number of atomic orbitals = 15

288

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Number of symmetry orbitals = 15

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Maximum AM in the basis = 1

290

299

291

300

-SYMMETRY INFORMATION;

292

Computational point group = C2v

301

Computational point group = C2v

293

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Number of irreps = 4

294

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Rotational invariance condition satisfied.

295

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|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

299

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-SCF forces in the reference frame (a.u.):

300

309

Atom X Y Z

301

310

------ ----------------- ----------------- -----------------

302

1 0.000000000000 0.000000000000 0.016845332576

303

2 0.000000000000 -0.018922909282 -0.008422666288

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3 0.000000000000 0.018922909282 -0.008422666288

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1 0.000000000000 0.000000000000 0.016845441504

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2 0.000000000000 -0.018922853381 -0.008422720752

313

3 0.000000000000 0.018922853381 -0.008422720752

305

314

306

315

******************************************************************************

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user time = 0.13 seconds = 0.00 minutes

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system time = 0.00 seconds = 0.00 minutes

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user time = 0.27 seconds = 0.00 minutes

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system time = 0.01 seconds = 0.00 minutes

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total time = 0 seconds = 0.00 minutes

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******************************************************************************

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--------------------------------------------

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EXTREMA

343

352

x y z

344

353

--------------- --------------- ---------------

345

354

X 0.0000000000 0.0000000000 0.0000000000

346

NITROGEN 0.0000000000 0.0000000000 0.0168453326

347

OXYGEN 0.0000000000 -0.0189229093 -0.0084226663

348

OXYGEN 0.0000000000 0.0189229093 -0.0084226663

355

NITROGEN 0.0000000000 0.0000000000 0.0168454415

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OXYGEN 0.0000000000 -0.0189228534 -0.0084227208

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OXYGEN 0.0000000000 0.0189228534 -0.0084227208

349

358

350

RMS gradient = 0.0079484982

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RMS gradient = 0.0079485100

351

360

352

361

Z-matrix (angstroms and degrees):

353

362

358

367

359

368

Internal coordinate gradients (a.u):

360

369

1 : -0.0000000000

361

2 R1: -0.0160981804

362

3 A1: -0.0327570067

363

4 R1: -0.0160981804

364

5 A1: -0.0327570067

370

2 R1: -0.0160981123

371

3 A1: -0.0327571026

372

4 R1: -0.0160981123

373

5 A1: -0.0327571026

365

374

6 : -0.0000000000

366

375

367

376

H matrix (a.u.):

382

391

383

392

Displacements before limit enforcement (angstroms and degrees):

384

393

2 R1: 0.008519

385

3 A1: 7.507353

394

3 A1: 7.507375

386

395

387

396

Optimization Step (angstroms and degrees):

388

397

389

398

label initial value gradient (a.u.) displacement new value

390

399

-------- --------------- --------------- --------------- ---------------

391

R1 1.3300000000 -0.0160981804 0.0085187908 1.3385187908

392

A1 75.0000000000 -0.0327570067 5.0000000000 80.0000000000

400

R1 1.3300000000 -0.0160981123 0.0085187548 1.3385187548

401

A1 75.0000000000 -0.0327571026 5.0000000000 80.0000000000

393

402

394

403

395

404

----------------------------------------------------------------------------

397

406

----------------------------------------------------------------------------

398

407

Iter dq (internals) dx (cartesians)

399

408

---- ---------------------- ----------------------

400

1 0.00342103248545000405 0.04666771794014420299

401

2 0.00000121820009106136 0.00209814720862052826

402

3 0.00000000000382464430 0.00000151677552852741

403

4 0.00000000000000003701 0.00000000000234470208

409

1 0.00342103179799927793 0.04666770991513970873

410

2 0.00000121819571989127 0.00209814645424032933

411

3 0.00000000000382445927 0.00000151677070260688

412

4 0.00000000000000003701 0.00000000000234461896

404

413

Back transformation to cartesians completed

405

414

406

415

Cartesian Coordinates (angstroms):

407

416

x y z

408

417

--------------- --------------- ---------------

409

X 0.0000000000 -0.0000000000 -0.8366803637

410

NITROGEN -0.0000000000 -0.0000000000 0.1633196363

411

OXYGEN 0.0000000000 1.3181836827 -0.0691117125

412

OXYGEN -0.0000000000 -1.3181836827 -0.0691117125

418

X 0.0000000000 -0.0000000000 -0.8366803679

419

NITROGEN -0.0000000000 -0.0000000000 0.1633196321

420

OXYGEN 0.0000000000 1.3181836472 -0.0691117105

421

OXYGEN -0.0000000000 -1.3181836472 -0.0691117105

413

422

414

423

Z-matrix (angstroms and degrees):

415

424

416

425

417

426

NITROGEN 1 1.0000000000

418

OXYGEN 2 1.3385187908 1 80.0000000000

419

OXYGEN 2 1.3385187908 1 80.0000000000 3 180.0000000000

427

OXYGEN 2 1.3385187548 1 80.0000000000

428

OXYGEN 2 1.3385187548 1 80.0000000000 3 180.0000000000

420

429

******************************************************************************

421

tstop called on kenny.ca.sandia.gov

422

Wed Aug 27 19:40:12 2003

430

tstop called on boromir.chem

431

Thu Sep 16 16:17:53 2004

423

432

424

user time = 0.00 seconds = 0.00 minutes

433

user time = 0.01 seconds = 0.00 minutes

425

434

system time = 0.00 seconds = 0.00 minutes

426

435

total time = 0 seconds = 0.00 minutes

427

436

******************************************************************************

428

tstart called on kenny.ca.sandia.gov

429

Wed Aug 27 19:40:12 2003

437

tstart called on boromir.chem

438

Thu Sep 16 16:17:53 2004

430

439

431

440

--------------------------------------------

432

441

CINTS: An integrals program written in C

442

451

LIBINT's real type length = 64 bit

443

452

444

453

-CALCULATION CONSTANTS:

445

Label = STO-3G SCF H2O optimization using exterma/zmatrix

454

Label = STO-3G SCF NO2 opt using extrema/zmatrix

446

455

Number of atoms = 3

447

456

Number of atomic orbitals = 15

448

457

Number of symmetry orbitals = 15

449

458

Maximum AM in the basis = 1

450

459

451

460

-SYMMETRY INFORMATION;

452

Computational point group = C2v

461

Computational point group = C2v

453

462

Number of irreps = 4

463

454

464

Wrote 1970 two-electron integrals to IWL file 33

455

465

456

466

******************************************************************************

457

tstop called on kenny.ca.sandia.gov

458

Wed Aug 27 19:40:12 2003

467

tstop called on boromir.chem

468

Thu Sep 16 16:17:53 2004

459

469

460

user time = 0.01 seconds = 0.00 minutes

461

system time = 0.01 seconds = 0.00 minutes

470

user time = 0.05 seconds = 0.00 minutes

471

system time = 0.00 seconds = 0.00 minutes

462

472

total time = 0 seconds = 0.00 minutes

463

473

******************************************************************************

464

tstart called on kenny.ca.sandia.gov

465

Wed Aug 27 19:40:12 2003

474

tstart called on boromir.chem

475

Thu Sep 16 16:17:53 2004

466

476

467

477

468

478

------------------------------------------

476

486

I think the multiplicity is 1.

477

487

If this is wrong, please specify the MULTP keyword

478

488

479

label = STO-3G SCF H2O optimization using exterma/zmatrix

489

label = STO-3G SCF NO2 opt using extrema/zmatrix

480

490

wfn = SCF

481

491

reference = RHF

482

492

multiplicity = 1

483

493

charge = -1

484

494

direct = false

485

495

dertype = FIRST

486

convergence = 7

496

convergence = 10

487

497

maxiter = 40

488

498

guess = AUTO

489

499

490

nuclear repulsion energy 57.1249007240029

500

nuclear repulsion energy 57.1249022618519

491

501

492

502

using old vector from file30 as initial guess

493

503

energy from old vector: -201.01305771

502

512

The lowest eigenvalue of the overlap matrix was 4.818770e-01

503

513

504

514

505

Reading Occupations from file30

515

Reading Occupations from checkpoint file.

506

516

507

517

Symmetry block: A1 A2 B1 B2

508

518

DOCC: 5 1 2 4

512

522

wrote 1020 integrals to file92

513

523

514

524

iter total energy delta E delta P diiser

515

1 -201.0045407405 2.581294e+02 0.000000e+00 0.000000e+00

516

2 -201.0144317580 9.891018e-03 4.173609e-03 4.537241e-02

517

3 -201.0174596482 3.027890e-03 3.259849e-03 1.860087e-02

518

4 -201.0176569174 1.972693e-04 9.131799e-04 4.153784e-03

519

5 -201.0176681786 1.126113e-05 2.038307e-04 1.460170e-03

520

6 -201.0176691842 1.005652e-06 4.782697e-05 3.991045e-04

521

7 -201.0176693431 1.588558e-07 2.605862e-05 1.554508e-04

522

8 -201.0176693436 5.821335e-10 1.472163e-06 8.335013e-06

523

9 -201.0176693437 1.432454e-11 2.730333e-07 1.443235e-06

524

10 -201.0176693437 0.000000e+00 1.029386e-08 5.389392e-08

525

1 -201.0045407562 2.581294e+02 0.000000e+00 0.000000e+00

526

2 -201.0144317623 9.891006e-03 4.173606e-03 4.537238e-02

527

3 -201.0175061989 3.074437e-03 3.411096e-03 1.860085e-02

528

4 -201.0176583465 1.521475e-04 8.015696e-04 3.775882e-03

529

5 -201.0176680257 9.679214e-06 1.712588e-04 1.500446e-03

530

6 -201.0176691691 1.143379e-06 5.309074e-05 3.602013e-04

531

7 -201.0176693431 1.740581e-07 2.747037e-05 1.458558e-04

532

8 -201.0176693436 4.985736e-10 1.329555e-06 8.004900e-06

533

9 -201.0176693436 1.449507e-11 2.509098e-07 1.412784e-06

534

10 -201.0176693436 -5.684342e-14 6.982270e-09 5.799839e-08

535

11 -201.0176693436 5.684342e-14 1.981207e-09 1.577154e-08

536

12 -201.0176693436 1.136868e-13 7.594214e-10 4.817673e-09

537

13 -201.0176693436 -1.136868e-13 4.037875e-10 2.181326e-09

538

14 -201.0176693436 0.000000e+00 4.816854e-11 2.955025e-10

525

539

526

540

Correcting phases of orbitals.

527

541

534

548

1A2 -0.024594 4B2 0.052935 2B1 0.181997

535

549

536

550

Unoccupied orbitals

537

6A1 0.597945 7A1 0.840110 5B2 1.320634

538

539

540

SCF total energy = -201.017669343664

541

kinetic energy = 201.574594410983

542

nuc. attr. energy = -603.854959461618

543

elec. rep. energy = 201.262695706971

544

potential energy = -402.592263754647

545

virial theorem = 2.002770527930

551

6A1 0.597945 7A1 0.840111 5B2 1.320634

552

553

554

SCF total energy = -201.017669343639

555

kinetic energy = 201.574594457341

556

nuc. attr. energy = -603.854962503399

557

elec. rep. energy = 201.262698702419

558

potential energy = -402.592263800980

559

virial theorem = 2.002770528161

546

560

wavefunction norm = 1.000000000000

547

561

******************************************************************************

548

tstop called on kenny.ca.sandia.gov

549

Wed Aug 27 19:40:12 2003

562

tstop called on boromir.chem

563

Thu Sep 16 16:17:53 2004

550

564

551

565

user time = 0.01 seconds = 0.00 minutes

552

system time = 0.00 seconds = 0.00 minutes

566

system time = 0.01 seconds = 0.00 minutes

553

567

total time = 0 seconds = 0.00 minutes

554

568

******************************************************************************

555

tstart called on kenny.ca.sandia.gov

556

Wed Aug 27 19:40:12 2003

569

tstart called on boromir.chem

570

Thu Sep 16 16:17:53 2004

557

571

558

572

--------------------------------------------

559

573

CINTS: An integrals program written in C

569

583

LIBINT's real type length = 64 bit

570

584

571

585

-CALCULATION CONSTANTS:

572

Label = STO-3G SCF H2O optimization using exterma/zmatrix

586

Label = STO-3G SCF NO2 opt using extrema/zmatrix

573

587

Number of atoms = 3

574

588

Number of atomic orbitals = 15

575

589

Number of symmetry orbitals = 15

576

590

Maximum AM in the basis = 1

577

591

578

592

-SYMMETRY INFORMATION;

579

Computational point group = C2v

593

Computational point group = C2v

580

594

Number of irreps = 4

581

595

Rotational invariance condition satisfied.

582

596

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

586

600

-SCF forces in the reference frame (a.u.):

587

601

Atom X Y Z

588

602

------ ----------------- ----------------- -----------------

589

1 0.000000000000 0.000000000000 0.014089362363

590

2 0.000000000000 -0.001430336945 -0.007044681182

591

3 0.000000000000 0.001430336945 -0.007044681182

603

1 0.000000000000 0.000000000000 0.014089376831

604

2 0.000000000000 -0.001430387489 -0.007044688415

605

3 0.000000000000 0.001430387489 -0.007044688415

592

606

593

607

******************************************************************************

594

tstop called on kenny.ca.sandia.gov

595

Wed Aug 27 19:40:12 2003

608

tstop called on boromir.chem

609

Thu Sep 16 16:17:53 2004

596

610

597

user time = 0.10 seconds = 0.00 minutes

611

user time = 0.28 seconds = 0.00 minutes

598

612

system time = 0.00 seconds = 0.00 minutes

599

613

total time = 0 seconds = 0.00 minutes

600

614

******************************************************************************

601

tstart called on kenny.ca.sandia.gov

602

Wed Aug 27 19:40:12 2003

615

tstart called on boromir.chem

616

Thu Sep 16 16:17:53 2004

603

617

604

618

--------------------------------------------

605

619

EXTREMA

621

635

Cartesian Coordinates (angstroms):

622

636

x y z

623

637

--------------- --------------- ---------------

624

X 0.0000000000 -0.0000000000 -0.8366803637

625

NITROGEN -0.0000000000 -0.0000000000 0.1633196363

626

OXYGEN 0.0000000000 1.3181836827 -0.0691117125

627

OXYGEN -0.0000000000 -1.3181836827 -0.0691117125

638

X 0.0000000000 -0.0000000000 -0.8366803679

639

NITROGEN -0.0000000000 -0.0000000000 0.1633196321

640

OXYGEN 0.0000000000 1.3181836472 -0.0691117105

641

OXYGEN -0.0000000000 -1.3181836472 -0.0691117105

628

642

629

643

Cartesian Gradients (a.u):

630

644

x y z

631

645

--------------- --------------- ---------------

632

646

X 0.0000000000 0.0000000000 0.0000000000

633

NITROGEN 0.0000000000 0.0000000000 0.0140893624

634

OXYGEN 0.0000000000 -0.0014303369 -0.0070446812

635

OXYGEN 0.0000000000 0.0014303369 -0.0070446812

647

NITROGEN 0.0000000000 0.0000000000 0.0140893768

648

OXYGEN 0.0000000000 -0.0014303875 -0.0070446884

649

OXYGEN 0.0000000000 0.0014303875 -0.0070446884

636

650

637

RMS gradient = 0.0034488221

651

RMS gradient = 0.0034488365

638

652

639

653

Z-matrix (angstroms and degrees):

640

654

641

655

642

656

NITROGEN 1 1.0000000000

643

OXYGEN 2 1.3385187908 1 80.0000000000

644

OXYGEN 2 1.3385187908 1 80.0000000000 3 180.0000000000

657

OXYGEN 2 1.3385187548 1 80.0000000000

658

OXYGEN 2 1.3385187548 1 80.0000000000 3 180.0000000000

645

659

646

660

Internal coordinate gradients (a.u):

647

661

1 : 0.0000000000

648

2 R1: -0.0001853108

649

3 A1: -0.0181765920

650

4 R1: -0.0001853108

651

5 A1: -0.0181765920

662

2 R1: -0.0001853594

663

3 A1: -0.0181766317

664

4 R1: -0.0001853594

665

5 A1: -0.0181766317

652

666

6 : -0.0000000000

653

667

654

668

Performing bfgs update of inverse hessian

657

671

658

672

1 2

659

673

660

1 1.0458558 -0.0105774

661

2 -0.0105774 0.1690305

674

1 1.0458541 -0.0105776

675

2 -0.0105776 0.1690312

662

676

663

677

H eigenvalues:

664

0.168903

665

1.045983

678

0.168904

679

1.045982

666

680

667

681

668

682

----------------------------------------------------------------------------

671

685

672

686

Displacements before limit enforcement (angstroms and degrees):

673

687

2 R1: 0.000670

674

3 A1: 6.165803

688

3 A1: 6.165792

675

689

676

690

Optimization Step (angstroms and degrees):

677

691

678

692

label initial value gradient (a.u.) displacement new value

679

693

-------- --------------- --------------- --------------- ---------------

680

R1 1.3385187908 -0.0001853108 0.0006696996 1.3391884904

681

A1 80.0000000000 -0.0181765920 5.0000000000 85.0000000000

694

R1 1.3385187548 -0.0001853594 0.0006697351 1.3391884899

695

A1 80.0000000000 -0.0181766317 5.0000000000 85.0000000000

682

696

683

697

684

698

----------------------------------------------------------------------------

686

700

----------------------------------------------------------------------------

687

701

Iter dq (internals) dx (cartesians)

688

702

---- ---------------------- ----------------------

689

1 0.00329071370289605670 0.04278967086845789775

690

2 0.00000036347142543895 0.00183675402376561937

691

3 0.00000000000043498538 0.00000047114688640221

692

4 0.00000000000000003701 0.00000000000024269488

703

1 0.00329071429740431442 0.04278967879147077547

704

2 0.00000036347482845756 0.00183675481762332941

705

3 0.00000000000043491137 0.00000047115107929174

706

4 0.00000000000000000000 0.00000000000024269983

693

707

Back transformation to cartesians completed

694

708

695

709

Cartesian Coordinates (angstroms):

696

710

x y z

697

711

--------------- --------------- ---------------

698

X 0.0000000000 -0.0000000000 -0.9154507960

699

NITROGEN -0.0000000000 -0.0000000000 0.0845492040

700

OXYGEN 0.0000000000 1.3340924739 -0.0321687636

701

OXYGEN -0.0000000000 -1.3340924739 -0.0321687636

712

X 0.0000000000 -0.0000000000 -0.9154507961

713

NITROGEN -0.0000000000 -0.0000000000 0.0845492039

714

OXYGEN 0.0000000000 1.3340924733 -0.0321687636

715

OXYGEN -0.0000000000 -1.3340924733 -0.0321687636

702

716

703

717

Z-matrix (angstroms and degrees):

704

718

705

719

706

720

NITROGEN 1 1.0000000000

707

OXYGEN 2 1.3391884904 1 85.0000000000

708

OXYGEN 2 1.3391884904 1 85.0000000000 3 180.0000000000

721

OXYGEN 2 1.3391884899 1 85.0000000000

722

OXYGEN 2 1.3391884899 1 85.0000000000 3 180.0000000000

709

723

******************************************************************************

710

tstop called on kenny.ca.sandia.gov

711

Wed Aug 27 19:40:12 2003

724

tstop called on boromir.chem

725

Thu Sep 16 16:17:53 2004

712

726

713

727

user time = 0.00 seconds = 0.00 minutes

714

728

system time = 0.01 seconds = 0.00 minutes

715

729

total time = 0 seconds = 0.00 minutes

716

730

******************************************************************************

717

tstart called on kenny.ca.sandia.gov

718

Wed Aug 27 19:40:12 2003

731

tstart called on boromir.chem

732

Thu Sep 16 16:17:53 2004

719

733

720

734

--------------------------------------------

721

735

CINTS: An integrals program written in C

731

745

LIBINT's real type length = 64 bit

732

746

733

747

-CALCULATION CONSTANTS:

734

Label = STO-3G SCF H2O optimization using exterma/zmatrix

748

Label = STO-3G SCF NO2 opt using extrema/zmatrix

735

749

Number of atoms = 3

736

750

Number of atomic orbitals = 15

737

751

Number of symmetry orbitals = 15

738

752

Maximum AM in the basis = 1

739

753

740

754

-SYMMETRY INFORMATION;

741

Computational point group = C2v

755

Computational point group = C2v

742

756

Number of irreps = 4

757

743

758

Wrote 1970 two-electron integrals to IWL file 33

744

759

745

760

******************************************************************************

746

tstop called on kenny.ca.sandia.gov

747

Wed Aug 27 19:40:12 2003

761

tstop called on boromir.chem

762

Thu Sep 16 16:17:53 2004

748

763

749

user time = 0.00 seconds = 0.00 minutes

750

system time = 0.01 seconds = 0.00 minutes

764

user time = 0.05 seconds = 0.00 minutes

765

system time = 0.00 seconds = 0.00 minutes

751

766

total time = 0 seconds = 0.00 minutes

752

767

******************************************************************************

753

tstart called on kenny.ca.sandia.gov

754

Wed Aug 27 19:40:12 2003

768

tstart called on boromir.chem

769

Thu Sep 16 16:17:53 2004

755

770

756

771

757

772

------------------------------------------

765

780

I think the multiplicity is 1.

766

781

If this is wrong, please specify the MULTP keyword

767

782

768

label = STO-3G SCF H2O optimization using exterma/zmatrix

783

label = STO-3G SCF NO2 opt using extrema/zmatrix

769

784

wfn = SCF

770

785

reference = RHF

771

786

multiplicity = 1

772

787

charge = -1

773

788

direct = false

774

789

dertype = FIRST

775

convergence = 7

790

convergence = 10

776

791

maxiter = 40

777

792

guess = AUTO

778

793

779

nuclear repulsion energy 56.9495692945934

794

nuclear repulsion energy 56.9495693171588

780

795

781

796

using old vector from file30 as initial guess

782

797

energy from old vector: -201.01766934

791

806

The lowest eigenvalue of the overlap matrix was 4.753297e-01

792

807

793

808

794

Reading Occupations from file30

809

Reading Occupations from checkpoint file.

795

810

796

811

Symmetry block: A1 A2 B1 B2

797

812

DOCC: 5 1 2 4

801

816

wrote 1020 integrals to file92

802

817

803

818

iter total energy delta E delta P diiser

804

1 -201.0067662877 2.579563e+02 0.000000e+00 0.000000e+00

805

2 -201.0167463729 9.980085e-03 4.273904e-03 4.605071e-02

806

3 -201.0197837907 3.037418e-03 3.429047e-03 2.024554e-02

807

4 -201.0199331693 1.493786e-04 8.405058e-04 4.571960e-03

808

5 -201.0199388831 5.713792e-06 1.595072e-04 8.919825e-04

809

6 -201.0199391088 2.257634e-07 2.165292e-05 1.625679e-04

810

7 -201.0199391679 5.907884e-08 1.600685e-05 9.958339e-05

811

8 -201.0199391682 2.498268e-10 9.444567e-07 4.671222e-06

812

9 -201.0199391682 6.536993e-12 1.717062e-07 9.537064e-07

813

10 -201.0199391682 -1.136868e-13 5.253200e-09 4.323596e-08

819

1 -201.0067662935 2.579563e+02 0.000000e+00 0.000000e+00

820

2 -201.0167463744 9.980081e-03 4.273903e-03 4.605069e-02

821

3 -201.0198123555 3.065981e-03 3.536150e-03 2.024554e-02

822

4 -201.0199341391 1.217837e-04 7.697921e-04 4.084230e-03

823

5 -201.0199388119 4.672741e-06 1.279427e-04 9.583388e-04

824

6 -201.0199391086 2.967494e-07 2.767712e-05 2.316188e-04

825

7 -201.0199391679 5.930644e-08 1.586939e-05 8.748222e-05

826

8 -201.0199391682 2.492584e-10 9.485670e-07 5.036192e-06

827

9 -201.0199391682 5.968559e-12 1.558953e-07 9.878059e-07

828

10 -201.0199391682 0.000000e+00 5.330302e-09 4.457606e-08

829

11 -201.0199391682 1.136868e-13 1.548074e-09 9.115707e-09

830

12 -201.0199391682 -1.136868e-13 3.756525e-10 1.933552e-09

831

13 -201.0199391682 -1.136868e-13 7.365718e-11 6.395202e-10

814

832

815

833

Correcting phases of orbitals.

816

834

826

844

6A1 0.616251 7A1 0.806334 5B2 1.336015

827

845

828

846

829

SCF total energy = -201.019939168158

830

kinetic energy = 201.571158633282

831

nuc. attr. energy = -603.498278538764

832

elec. rep. energy = 200.907180737324

833

potential energy = -402.591097801440

834

virial theorem = 2.002742113381

847

SCF total energy = -201.019939168165

848

kinetic energy = 201.571158661936

849

nuc. attr. energy = -603.498278626146

850

elec. rep. energy = 200.907180796045

851

potential energy = -402.591097830101

852

virial theorem = 2.002742113524

835

853

wavefunction norm = 1.000000000000

836

854

******************************************************************************

837

tstop called on kenny.ca.sandia.gov

838

Wed Aug 27 19:40:12 2003

855

tstop called on boromir.chem

856

Thu Sep 16 16:17:53 2004

839

857

840

858

user time = 0.00 seconds = 0.00 minutes

841

system time = 0.00 seconds = 0.00 minutes

859

system time = 0.01 seconds = 0.00 minutes

842

860

total time = 0 seconds = 0.00 minutes

843

861

******************************************************************************

844

tstart called on kenny.ca.sandia.gov

845

Wed Aug 27 19:40:12 2003

862

tstart called on boromir.chem

863

Thu Sep 16 16:17:53 2004

846

864

847

865

--------------------------------------------

848

866

CINTS: An integrals program written in C

858

876

LIBINT's real type length = 64 bit

859

877

860

878

-CALCULATION CONSTANTS:

861

Label = STO-3G SCF H2O optimization using exterma/zmatrix

879

Label = STO-3G SCF NO2 opt using extrema/zmatrix

862

880

Number of atoms = 3

863

881

Number of atomic orbitals = 15

864

882

Number of symmetry orbitals = 15

865

883

Maximum AM in the basis = 1

866

884

867

885

-SYMMETRY INFORMATION;

868

Computational point group = C2v

886

Computational point group = C2v

869

887

Number of irreps = 4

870

888

Rotational invariance condition satisfied.

871

889

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

875

893

-SCF forces in the reference frame (a.u.):

876

894

Atom X Y Z

877

895

------ ----------------- ----------------- -----------------

878

1 0.000000000000 0.000000000000 0.007138675453

879

2 0.000000000000 0.003199615202 -0.003569337726

880

3 0.000000000000 -0.003199615202 -0.003569337726

881

882

******************************************************************************

883

tstop called on kenny.ca.sandia.gov

884

Wed Aug 27 19:40:12 2003

885

886

user time = 0.12 seconds = 0.00 minutes

887

system time = 0.00 seconds = 0.00 minutes

888

total time = 0 seconds = 0.00 minutes

889

******************************************************************************

890

tstart called on kenny.ca.sandia.gov

891

Wed Aug 27 19:40:12 2003

896

1 0.000000000000 0.000000000000 0.007138700601

897

2 0.000000000000 0.003199608741 -0.003569350300

898

3 0.000000000000 -0.003199608741 -0.003569350300

899

900

******************************************************************************

901

tstop called on boromir.chem

902

Thu Sep 16 16:17:54 2004

903

904

user time = 0.27 seconds = 0.00 minutes

905

system time = 0.01 seconds = 0.00 minutes

906

total time = 1 seconds = 0.02 minutes

907

******************************************************************************

908

tstart called on boromir.chem

909

Thu Sep 16 16:17:54 2004

892

910

893

911

--------------------------------------------

894

912

EXTREMA

910

928

Cartesian Coordinates (angstroms):

911

929

x y z

912

930

--------------- --------------- ---------------

913

X 0.0000000000 -0.0000000000 -0.9154507960

914

NITROGEN -0.0000000000 -0.0000000000 0.0845492040

915

OXYGEN 0.0000000000 1.3340924739 -0.0321687636

916

OXYGEN -0.0000000000 -1.3340924739 -0.0321687636

931

X 0.0000000000 -0.0000000000 -0.9154507961

932

NITROGEN -0.0000000000 -0.0000000000 0.0845492039

933

OXYGEN 0.0000000000 1.3340924733 -0.0321687636

934

OXYGEN -0.0000000000 -1.3340924733 -0.0321687636

917

935

918

936

Cartesian Gradients (a.u):

919

937

x y z

920

938

--------------- --------------- ---------------

921

939

X 0.0000000000 0.0000000000 0.0000000000

922

NITROGEN 0.0000000000 0.0000000000 0.0071386755

923

OXYGEN 0.0000000000 0.0031996152 -0.0035693377

924

OXYGEN 0.0000000000 -0.0031996152 -0.0035693377

940

NITROGEN 0.0000000000 0.0000000000 0.0071387006

941

OXYGEN 0.0000000000 0.0031996087 -0.0035693503

942

OXYGEN 0.0000000000 -0.0031996087 -0.0035693503

925

943

926

RMS gradient = 0.0022973979

944

RMS gradient = 0.0022974021

927

945

928

946

Z-matrix (angstroms and degrees):

929

947

930

948

931

949

NITROGEN 1 1.0000000000

932

OXYGEN 2 1.3391884904 1 85.0000000000

933

OXYGEN 2 1.3391884904 1 85.0000000000 3 180.0000000000

950

OXYGEN 2 1.3391884899 1 85.0000000000

951

OXYGEN 2 1.3391884899 1 85.0000000000 3 180.0000000000

934

952

935

953

Internal coordinate gradients (a.u):

936

954

1 : 0.0000000000

937

2 R1: 0.0034985280

938

3 A1: -0.0082928244

939

4 R1: 0.0034985280

940

5 A1: -0.0082928244

955

2 R1: 0.0034985226

956

3 A1: -0.0082928576

957

4 R1: 0.0034985226

958

5 A1: -0.0082928576

941

959

6 : -0.0000000000

942

960

943

961

Performing bfgs update of inverse hessian

946

964

947

965

1 2

948

966

949

1 1.0613807 0.0268244

950

2 0.0268244 0.1128702

967

1 1.0613789 0.0268249

968

2 0.0268249 0.1128702

951

969

952

970

H eigenvalues:

953

971

0.112112

954

1.062139

972

1.062137

955

973

956

974

957

975

----------------------------------------------------------------------------

960

978

961

979

Displacements before limit enforcement (angstroms and degrees):

962

980

2 R1: -0.002743

963

3 A1: 4.280241

981

3 A1: 4.280257

964

982

965

983

Optimization Step (angstroms and degrees):

966

984

967

985

label initial value gradient (a.u.) displacement new value

968

986

-------- --------------- --------------- --------------- ---------------

969

R1 1.3391884904 0.0034985280 -0.0027433685 1.3364451219

970

A1 85.0000000000 -0.0082928244 4.2802410446 89.2802410446

987

R1 1.3391884899 0.0034985226 -0.0027433941 1.3364450958

988

A1 85.0000000000 -0.0082928576 4.2802573667 89.2802573667

971

989

972

990

973

991

----------------------------------------------------------------------------

975

993

----------------------------------------------------------------------------

976

994

Iter dq (internals) dx (cartesians)

977

995

---- ---------------------- ----------------------

978

1 0.00236005950555865729 0.03334986793390257165

979

2 0.00000001313126692567 0.00118655199296312046

980

3 0.00000000000000066613 0.00000001664161032185

981

4 0.00000000000000022204 0.00000000000000033481

996

1 0.00236007762911842134 0.03334999075419258635

997

2 0.00000001313176474967 0.00118656058748736358

998

3 0.00000000000000074015 0.00000001664223311665

999

4 0.00000000000000014803 0.00000000000000042445

982

1000

Back transformation to cartesians completed

983

1001

984

1002

Cartesian Coordinates (angstroms):

985

1003

x y z

986

1004

--------------- --------------- ---------------

987

X 0.0000000000 -0.0000000000 -0.9834767310

988

NITROGEN -0.0000000000 -0.0000000000 0.0165232690

989

OXYGEN 0.0000000000 1.3363396725 -0.0002649317

990

OXYGEN -0.0000000000 -1.3363396725 -0.0002649317

1005

X 0.0000000000 -0.0000000000 -0.9834769903

1006

NITROGEN -0.0000000000 -0.0000000000 0.0165230097

1007

OXYGEN 0.0000000000 1.3363396511 -0.0002648100

1008

OXYGEN -0.0000000000 -1.3363396511 -0.0002648100

991

1009

992

1010

Z-matrix (angstroms and degrees):

993

1011

994

1012

995

1013

NITROGEN 1 1.0000000000

996

OXYGEN 2 1.3364451219 1 89.2802410446

997

OXYGEN 2 1.3364451219 1 89.2802410446 3 180.0000000000

1014

OXYGEN 2 1.3364450958 1 89.2802573667

1015

OXYGEN 2 1.3364450958 1 89.2802573667 3 180.0000000000

998

1016

******************************************************************************

999

tstop called on kenny.ca.sandia.gov

1000

Wed Aug 27 19:40:12 2003

1017

tstop called on boromir.chem

1018

Thu Sep 16 16:17:54 2004

1001

1019

1002

1020

user time = 0.00 seconds = 0.00 minutes

1003

system time = 0.00 seconds = 0.00 minutes

1021

system time = 0.01 seconds = 0.00 minutes

1004

1022

total time = 0 seconds = 0.00 minutes

1005

1023

******************************************************************************

1006

tstart called on kenny.ca.sandia.gov

1007

Wed Aug 27 19:40:12 2003

1024

tstart called on boromir.chem

1025

Thu Sep 16 16:17:54 2004

1008

1026

1009

1027

--------------------------------------------

1010

1028

CINTS: An integrals program written in C

1020

1038

LIBINT's real type length = 64 bit

1021

1039

1022

1040

-CALCULATION CONSTANTS:

1023

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1041

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1024

1042

Number of atoms = 3

1025

1043

Number of atomic orbitals = 15

1026

1044

Number of symmetry orbitals = 15

1027

1045

Maximum AM in the basis = 1

1028

1046

1029

1047

-SYMMETRY INFORMATION;

1030

Computational point group = C2v

1048

Computational point group = C2v

1031

1049

Number of irreps = 4

1050

1032

1051

Wrote 1970 two-electron integrals to IWL file 33

1033

1052

1034

1053

******************************************************************************

1035

tstop called on kenny.ca.sandia.gov

1036

Wed Aug 27 19:40:12 2003

1054

tstop called on boromir.chem

1055

Thu Sep 16 16:17:54 2004

1037

1056

1038

user time = 0.01 seconds = 0.00 minutes

1039

system time = 0.00 seconds = 0.00 minutes

1057

user time = 0.04 seconds = 0.00 minutes

1058

system time = 0.01 seconds = 0.00 minutes

1040

1059

total time = 0 seconds = 0.00 minutes

1041

1060

******************************************************************************

1042

tstart called on kenny.ca.sandia.gov

1043

Wed Aug 27 19:40:12 2003

1061

tstart called on boromir.chem

1062

Thu Sep 16 16:17:54 2004

1044

1063

1045

1064

1046

1065

------------------------------------------

1054

1073

I think the multiplicity is 1.

1055

1074

If this is wrong, please specify the MULTP keyword

1056

1075

1057

label = STO-3G SCF H2O optimization using exterma/zmatrix

1076

label = STO-3G SCF NO2 opt using extrema/zmatrix

1058

1077

wfn = SCF

1059

1078

reference = RHF

1060

1079

multiplicity = 1

1061

1080

charge = -1

1062

1081

direct = false

1063

1082

dertype = FIRST

1064

convergence = 7

1083

convergence = 10

1065

1084

maxiter = 40

1066

1085

guess = AUTO

1067

1086

1068

nuclear repulsion energy 57.0190715864238

1087

nuclear repulsion energy 57.0190726570184

1069

1088

1070

1089

using old vector from file30 as initial guess

1071

1090

energy from old vector: -201.01993917

1077

1096

1078

1097

keeping integrals in 18128 bytes of core

1079

1098

1080

The lowest eigenvalue of the overlap matrix was 4.703874e-01

1081

1082

1083

Reading Occupations from file30

1099

The lowest eigenvalue of the overlap matrix was 4.703873e-01

1100

1101

1102

Reading Occupations from checkpoint file.

1084

1103

1085

1104

Symmetry block: A1 A2 B1 B2

1086

1105

DOCC: 5 1 2 4

1090

1109

wrote 1020 integrals to file92

1091

1110

1092

1111

iter total energy delta E delta P diiser

1093

1 -201.0109522891 2.580300e+02 0.000000e+00 0.000000e+00

1094

2 -201.0183451586 7.392869e-03 3.709533e-03 3.992933e-02

1095

3 -201.0205801264 2.234968e-03 3.045450e-03 1.785520e-02

1096

4 -201.0206652284 8.510196e-05 6.653387e-04 3.868927e-03

1097

5 -201.0206670668 1.838409e-06 9.532216e-05 4.745529e-04

1098

6 -201.0206670859 1.910962e-08 7.947908e-06 5.971612e-05

1099

7 -201.0206670865 5.960601e-10 1.460351e-06 8.571402e-06

1100

8 -201.0206670865 5.178435e-11 3.825190e-07 2.953347e-06

1101

9 -201.0206670865 4.376943e-12 1.367640e-07 8.262797e-07

1102

10 -201.0206670865 0.000000e+00 2.491343e-09 3.224144e-08

1112

1 -201.0109522201 2.580300e+02 0.000000e+00 0.000000e+00

1113

2 -201.0183451429 7.392923e-03 3.709547e-03 3.992947e-02

1114

3 -201.0205863239 2.241181e-03 3.075845e-03 1.785527e-02

1115

4 -201.0206655139 7.919005e-05 6.498023e-04 3.729257e-03

1116

5 -201.0206670297 1.515791e-06 8.098106e-05 4.107894e-04

1117

6 -201.0206670867 5.700286e-08 1.312152e-05 1.049495e-04

1118

7 -201.0206670873 5.256879e-10 1.248121e-06 7.300169e-06

1119

8 -201.0206670873 5.462653e-11 3.713923e-07 2.718159e-06

1120

9 -201.0206670873 6.821210e-12 1.737445e-07 9.515482e-07

1121

10 -201.0206670873 0.000000e+00 2.466039e-09 2.607062e-08

1122

11 -201.0206670873 -5.684342e-14 9.034661e-10 4.430002e-09

1123

12 -201.0206670873 1.136868e-13 1.201336e-10 7.770430e-10

1124

13 -201.0206670873 0.000000e+00 9.476104e-12 6.468565e-11

1103

1125

1104

1126

Correcting phases of orbitals.

1105

1127

1115

1137

6A1 0.625265 7A1 0.796376 5B2 1.346699

1116

1138

1117

1139

1118

SCF total energy = -201.020667086521

1119

kinetic energy = 201.571336354138

1120

nuc. attr. energy = -603.628303506893

1121

elec. rep. energy = 201.036300066234

1122

potential energy = -402.592003440659

1123

virial theorem = 2.002739366432

1140

SCF total energy = -201.020667087318

1141

kinetic energy = 201.571336363847

1142

nuc. attr. energy = -603.628305582345

1143

elec. rep. energy = 201.036302131179

1144

potential energy = -402.592003451166

1145

virial theorem = 2.002739366477

1124

1146

wavefunction norm = 1.000000000000

1125

1147

******************************************************************************

1126

tstop called on kenny.ca.sandia.gov

1127

Wed Aug 27 19:40:12 2003

1148

tstop called on boromir.chem

1149

Thu Sep 16 16:17:54 2004

1128

1150

1129

user time = 0.01 seconds = 0.00 minutes

1151

user time = 0.02 seconds = 0.00 minutes

1130

1152

system time = 0.00 seconds = 0.00 minutes

1131

1153

total time = 0 seconds = 0.00 minutes

1132

1154

******************************************************************************

1133

tstart called on kenny.ca.sandia.gov

1134

Wed Aug 27 19:40:12 2003

1155

tstart called on boromir.chem

1156

Thu Sep 16 16:17:54 2004

1135

1157

1136

1158

--------------------------------------------

1137

1159

CINTS: An integrals program written in C

1147

1169

LIBINT's real type length = 64 bit

1148

1170

1149

1171

-CALCULATION CONSTANTS:

1150

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1172

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1151

1173

Number of atoms = 3

1152

1174

Number of atomic orbitals = 15

1153

1175

Number of symmetry orbitals = 15

1154

1176

Maximum AM in the basis = 1

1155

1177

1156

1178

-SYMMETRY INFORMATION;

1157

Computational point group = C2v

1179

Computational point group = C2v

1158

1180

Number of irreps = 4

1159

1181

Rotational invariance condition satisfied.

1160

1182

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

1164

1186

-SCF forces in the reference frame (a.u.):

1165

1187

Atom X Y Z

1166

1188

------ ----------------- ----------------- -----------------

1167

1 0.000000000000 0.000000000000 0.000962639757

1168

2 0.000000000000 0.001283619023 -0.000481319879

1169

3 0.000000000000 -0.001283619023 -0.000481319879

1189

1 0.000000000000 0.000000000000 0.000962632280

1190

2 0.000000000000 0.001283589142 -0.000481316140

1191

3 0.000000000000 -0.001283589142 -0.000481316140

1170

1192

1171

1193

******************************************************************************

1172

tstop called on kenny.ca.sandia.gov

1173

Wed Aug 27 19:40:12 2003

1194

tstop called on boromir.chem

1195

Thu Sep 16 16:17:54 2004

1174

1196

1175

user time = 0.13 seconds = 0.00 minutes

1176

system time = 0.00 seconds = 0.00 minutes

1197

user time = 0.26 seconds = 0.00 minutes

1198

system time = 0.01 seconds = 0.00 minutes

1177

1199

total time = 0 seconds = 0.00 minutes

1178

1200

******************************************************************************

1179

tstart called on kenny.ca.sandia.gov

1180

Wed Aug 27 19:40:12 2003

1201

tstart called on boromir.chem

1202

Thu Sep 16 16:17:54 2004

1181

1203

1182

1204

--------------------------------------------

1183

1205

EXTREMA

1199

1221

Cartesian Coordinates (angstroms):

1200

1222

x y z

1201

1223

--------------- --------------- ---------------

1202

X 0.0000000000 -0.0000000000 -0.9834767310

1203

NITROGEN -0.0000000000 -0.0000000000 0.0165232690

1204

OXYGEN 0.0000000000 1.3363396725 -0.0002649317

1205

OXYGEN -0.0000000000 -1.3363396725 -0.0002649317

1224

X 0.0000000000 -0.0000000000 -0.9834769903

1225

NITROGEN -0.0000000000 -0.0000000000 0.0165230097

1226

OXYGEN 0.0000000000 1.3363396511 -0.0002648100

1227

OXYGEN -0.0000000000 -1.3363396511 -0.0002648100

1206

1228

1207

1229

Cartesian Gradients (a.u):

1208

1230

x y z

1209

1231

--------------- --------------- ---------------

1210

1232

X 0.0000000000 0.0000000000 0.0000000000

1211

NITROGEN 0.0000000000 0.0000000000 0.0009626398

1212

OXYGEN 0.0000000000 0.0012836190 -0.0004813199

1213

OXYGEN 0.0000000000 -0.0012836190 -0.0004813199

1233

NITROGEN 0.0000000000 0.0000000000 0.0009626323

1234

OXYGEN 0.0000000000 0.0012835891 -0.0004813161

1235

OXYGEN 0.0000000000 -0.0012835891 -0.0004813161

1214

1236

1215

RMS gradient = 0.0004991686

1237

RMS gradient = 0.0004991603

1216

1238

1217

1239

Z-matrix (angstroms and degrees):

1218

1240

1219

1241

1220

1242

NITROGEN 1 1.0000000000

1221

OXYGEN 2 1.3364451219 1 89.2802410446

1222

OXYGEN 2 1.3364451219 1 89.2802410446 3 180.0000000000

1243

OXYGEN 2 1.3364450958 1 89.2802573667

1244

OXYGEN 2 1.3364450958 1 89.2802573667 3 180.0000000000

1223

1245

1224

1246

Internal coordinate gradients (a.u):

1225

1247

1 : 0.0000000000

1226

2 R1: 0.0012895640

1227

3 A1: -0.0011747618

1228

4 R1: 0.0012895640

1229

5 A1: -0.0011747618

1248

2 R1: 0.0012895339

1249

3 A1: -0.0011747541

1250

4 R1: 0.0012895339

1251

5 A1: -0.0011747541

1230

1252

6 : -0.0000000000

1231

1253

1232

1254

Performing bfgs update of inverse hessian

1235

1257

1236

1258

1 2

1237

1259

1238

1 1.0511719 0.0433741

1239

2 0.0433741 0.0982932

1260

1 1.0511703 0.0433742

1261

2 0.0433742 0.0982934

1240

1262

1241

1263

H eigenvalues:

1242

1264

0.096323

1243

1.053142

1265

1.053141

1244

1266

1245

1267

1246

1268

----------------------------------------------------------------------------

1249

1271

1250

1272

Displacements before limit enforcement (angstroms and degrees):

1251

1273

2 R1: -0.000927

1252

3 A1: 0.729069

1274

3 A1: 0.729062

1253

1275

1254

1276

Optimization Step (angstroms and degrees):

1255

1277

1256

1278

label initial value gradient (a.u.) displacement new value

1257

1279

-------- --------------- --------------- --------------- ---------------

1258

R1 1.3364451219 0.0012895640 -0.0009270336 1.3355180883

1259

A1 89.2802410446 -0.0011747618 0.7290686598 90.0093097044

1280

R1 1.3364450958 0.0012895339 -0.0009270179 1.3355180778

1281

A1 89.2802573667 -0.0011747541 0.7290619924 90.0093193591

1260

1282

1261

1283

1262

1284

----------------------------------------------------------------------------

1264

1286

----------------------------------------------------------------------------

1265

1287

Iter dq (internals) dx (cartesians)

1266

1288

---- ---------------------- ----------------------

1267

1 0.00007091322347089572 0.00558396218440628672

1268

2 0.00000000024799125716 0.00003753050867682481

1269

3 0.00000000000000029606 0.00000000029171743522

1270

4 0.00000000000000022204 0.00000000000000014820

1289

1 0.00007091190359657477 0.00558391017740507162

1290

2 0.00000000024797996989 0.00003752980010400567

1291

3 0.00000000000000025905 0.00000000029170433551

1292

4 0.00000000000000025905 0.00000000000000012011

1271

1293

Back transformation to cartesians completed

1272

1294

1273

1295

Cartesian Coordinates (angstroms):

1274

1296

x y z

1275

1297

--------------- --------------- ---------------

1276

X 0.0000000000 -0.0000000000 -0.9950528091

1277

NITROGEN -0.0000000000 -0.0000000000 0.0049471909

1278

OXYGEN 0.0000000000 1.3355180707 0.0051641926

1279

OXYGEN -0.0000000000 -1.3355180707 0.0051641926

1298

X 0.0000000000 -0.0000000000 -0.9950529623

1299

NITROGEN -0.0000000000 -0.0000000000 0.0049470377

1300

OXYGEN 0.0000000000 1.3355180602 0.0051642644

1301

OXYGEN -0.0000000000 -1.3355180602 0.0051642644

1280

1302

1281

1303

Z-matrix (angstroms and degrees):

1282

1304

1283

1305

1284

1306

NITROGEN 1 1.0000000000

1285

OXYGEN 2 1.3355180883 1 90.0093097044

1286

OXYGEN 2 1.3355180883 1 90.0093097044 3 180.0000000000

1307

OXYGEN 2 1.3355180778 1 90.0093193591

1308

OXYGEN 2 1.3355180778 1 90.0093193591 3 180.0000000000

1287

1309

******************************************************************************

1288

tstop called on kenny.ca.sandia.gov

1289

Wed Aug 27 19:40:12 2003

1310

tstop called on boromir.chem

1311

Thu Sep 16 16:17:54 2004

1290

1312

1291

1313

user time = 0.00 seconds = 0.00 minutes

1292

1314

system time = 0.01 seconds = 0.00 minutes

1293

1315

total time = 0 seconds = 0.00 minutes

1294

1316

******************************************************************************

1295

tstart called on kenny.ca.sandia.gov

1296

Wed Aug 27 19:40:12 2003

1317

tstart called on boromir.chem

1318

Thu Sep 16 16:17:54 2004

1297

1319

1298

1320

--------------------------------------------

1299

1321

CINTS: An integrals program written in C

1309

1331

LIBINT's real type length = 64 bit

1310

1332

1311

1333

-CALCULATION CONSTANTS:

1312

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1334

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1313

1335

Number of atoms = 3

1314

1336

Number of atomic orbitals = 15

1315

1337

Number of symmetry orbitals = 15

1316

1338

Maximum AM in the basis = 1

1317

1339

1318

1340

-SYMMETRY INFORMATION;

1319

Computational point group = C2v

1341

Computational point group = C2v

1320

1342

Number of irreps = 4

1343

1321

1344

Wrote 1970 two-electron integrals to IWL file 33

1322

1345

1323

1346

******************************************************************************

1324

tstop called on kenny.ca.sandia.gov

1325

Wed Aug 27 19:40:12 2003

1347

tstop called on boromir.chem

1348

Thu Sep 16 16:17:54 2004

1326

1349

1327

user time = 0.01 seconds = 0.00 minutes

1328

system time = 0.01 seconds = 0.00 minutes

1350

user time = 0.06 seconds = 0.00 minutes

1351

system time = 0.00 seconds = 0.00 minutes

1329

1352

total time = 0 seconds = 0.00 minutes

1330

1353

******************************************************************************

1331

tstart called on kenny.ca.sandia.gov

1332

Wed Aug 27 19:40:12 2003

1354

tstart called on boromir.chem

1355

Thu Sep 16 16:17:54 2004

1333

1356

1334

1357

1335

1358

------------------------------------------

1343

1366

I think the multiplicity is 1.

1344

1367

If this is wrong, please specify the MULTP keyword

1345

1368

1346

label = STO-3G SCF H2O optimization using exterma/zmatrix

1369

label = STO-3G SCF NO2 opt using extrema/zmatrix

1347

1370

wfn = SCF

1348

1371

reference = RHF

1349

1372

multiplicity = 1

1350

1373

charge = -1

1351

1374

direct = false

1352

1375

dertype = FIRST

1353

convergence = 7

1376

convergence = 10

1354

1377

maxiter = 40

1355

1378

guess = AUTO

1356

1379

1357

nuclear repulsion energy 57.0576503207598

1380

nuclear repulsion energy 57.0576507681653

1358

1381

1359

1382

using old vector from file30 as initial guess

1360

1383

energy from old vector: -201.02066709

1369

1392

The lowest eigenvalue of the overlap matrix was 4.694641e-01

1370

1393

1371

1394

1372

Reading Occupations from file30

1395

Reading Occupations from checkpoint file.

1373

1396

1374

1397

Symmetry block: A1 A2 B1 B2

1375

1398

DOCC: 5 1 2 4

1379

1402

wrote 1020 integrals to file92

1380

1403

1381

1404

iter total energy delta E delta P diiser

1382

1 -201.0204018668 2.580781e+02 0.000000e+00 0.000000e+00

1383

2 -201.0206173178 2.154510e-04 6.325652e-04 6.833235e-03

1384

3 -201.0206824357 6.511789e-05 5.293814e-04 3.038623e-03

1385

4 -201.0206845526 2.116829e-06 1.123618e-04 6.100585e-04

1386

5 -201.0206845607 8.096094e-09 6.816904e-06 3.233590e-05

1387

6 -201.0206845609 2.498268e-10 6.101956e-07 1.008560e-05

1388

7 -201.0206845609 2.432898e-11 2.733555e-07 1.931048e-06

1389

8 -201.0206845609 1.818989e-12 7.502836e-08 5.367728e-07

1405

1 -201.0204018724 2.580781e+02 0.000000e+00 0.000000e+00

1406

2 -201.0206173192 2.154468e-04 6.325589e-04 6.833167e-03

1407

3 -201.0206823628 6.504363e-05 5.271183e-04 3.038593e-03

1408

4 -201.0206845421 2.179296e-06 1.104574e-04 6.204129e-04

1409

5 -201.0206845606 1.850350e-08 1.065402e-05 4.889219e-05

1410

6 -201.0206845609 2.898446e-10 6.663317e-07 1.074305e-05

1411

7 -201.0206845609 2.120260e-11 2.317802e-07 1.543231e-06

1412

8 -201.0206845609 2.046363e-12 7.374376e-08 5.101198e-07

1413

9 -201.0206845609 1.705303e-13 3.079558e-08 1.325070e-07

1414

10 -201.0206845609 5.684342e-14 4.794725e-10 4.381192e-09

1415

11 -201.0206845609 -5.684342e-14 1.255785e-10 6.539105e-10

1416

12 -201.0206845609 -5.684342e-14 3.575711e-11 1.807591e-10

1390

1417

1391

1418

Correcting phases of orbitals.

1392

1419

1402

1429

6A1 0.625884 7A1 0.796961 5B2 1.348554

1403

1430

1404

1431

1405

SCF total energy = -201.020684560933

1406

kinetic energy = 201.571688862215

1407

nuc. attr. energy = -603.703111977521

1408

elec. rep. energy = 201.110738554373

1409

potential energy = -402.592373423149

1410

virial theorem = 2.002741032857

1432

SCF total energy = -201.020684560938

1433

kinetic energy = 201.571688071311

1434

nuc. attr. energy = -603.703111784994

1435

elec. rep. energy = 201.110739152745

1436

potential energy = -402.592372632249

1437

virial theorem = 2.002741028922

1411

1438

wavefunction norm = 1.000000000000

1412

1439

******************************************************************************

1413

tstop called on kenny.ca.sandia.gov

1414

Wed Aug 27 19:40:12 2003

1440

tstop called on boromir.chem

1441

Thu Sep 16 16:17:54 2004

1415

1442

1416

user time = 0.00 seconds = 0.00 minutes

1417

system time = 0.01 seconds = 0.00 minutes

1443

user time = 0.01 seconds = 0.00 minutes

1444

system time = 0.00 seconds = 0.00 minutes

1418

1445

total time = 0 seconds = 0.00 minutes

1419

1446

******************************************************************************

1420

tstart called on kenny.ca.sandia.gov

1421

Wed Aug 27 19:40:12 2003

1447

tstart called on boromir.chem

1448

Thu Sep 16 16:17:54 2004

1422

1449

1423

1450

--------------------------------------------

1424

1451

CINTS: An integrals program written in C

1434

1461

LIBINT's real type length = 64 bit

1435

1462

1436

1463

-CALCULATION CONSTANTS:

1437

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1464

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1438

1465

Number of atoms = 3

1439

1466

Number of atomic orbitals = 15

1440

1467

Number of symmetry orbitals = 15

1441

1468

Maximum AM in the basis = 1

1442

1469

1443

1470

-SYMMETRY INFORMATION;

1444

Computational point group = C2v

1471

Computational point group = C2v

1445

1472

Number of irreps = 4

1446

1473

Rotational invariance condition satisfied.

1447

1474

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

1451

1478

-SCF forces in the reference frame (a.u.):

1452

1479

Atom X Y Z

1453

1480

------ ----------------- ----------------- -----------------

1454

1 0.000000000000 0.000000000000 -0.000012232095

1455

2 0.000000000000 0.000244738284 0.000006116048

1456

3 0.000000000000 -0.000244738284 0.000006116048

1457

1458

******************************************************************************

1459

tstop called on kenny.ca.sandia.gov

1460

Wed Aug 27 19:40:12 2003

1461

1462

user time = 0.13 seconds = 0.00 minutes

1463

system time = 0.00 seconds = 0.00 minutes

1464

total time = 0 seconds = 0.00 minutes

1465

******************************************************************************

1466

tstart called on kenny.ca.sandia.gov

1467

Wed Aug 27 19:40:12 2003

1481

1 0.000000000000 0.000000000000 -0.000012181154

1482

2 0.000000000000 0.000244892254 0.000006090577

1483

3 0.000000000000 -0.000244892254 0.000006090577

1484

1485

******************************************************************************

1486

tstop called on boromir.chem

1487

Thu Sep 16 16:17:55 2004

1488

1489

user time = 0.27 seconds = 0.00 minutes

1490

system time = 0.03 seconds = 0.00 minutes

1491

total time = 1 seconds = 0.02 minutes

1492

******************************************************************************

1493

tstart called on boromir.chem

1494

Thu Sep 16 16:17:55 2004

1468

1495

1469

1496

--------------------------------------------

1470

1497

EXTREMA

1486

1513

Cartesian Coordinates (angstroms):

1487

1514

x y z

1488

1515

--------------- --------------- ---------------

1489

X 0.0000000000 -0.0000000000 -0.9950528091

1490

NITROGEN -0.0000000000 -0.0000000000 0.0049471909

1491

OXYGEN 0.0000000000 1.3355180707 0.0051641926

1492

OXYGEN -0.0000000000 -1.3355180707 0.0051641926

1516

X 0.0000000000 -0.0000000000 -0.9950529623

1517

NITROGEN -0.0000000000 -0.0000000000 0.0049470377

1518

OXYGEN 0.0000000000 1.3355180602 0.0051642644

1519

OXYGEN -0.0000000000 -1.3355180602 0.0051642644

1493

1520

1494

1521

Cartesian Gradients (a.u):

1495

1522

x y z

1496

1523

--------------- --------------- ---------------

1497

1524

X 0.0000000000 0.0000000000 0.0000000000

1498

NITROGEN 0.0000000000 0.0000000000 -0.0000122321

1499

OXYGEN 0.0000000000 0.0002447383 0.0000061160

1500

OXYGEN 0.0000000000 -0.0002447383 0.0000061160

1525

NITROGEN 0.0000000000 0.0000000000 -0.0000121812

1526

OXYGEN 0.0000000000 0.0002448923 0.0000060906

1527

OXYGEN 0.0000000000 -0.0002448923 0.0000060906

1501

1528

1502

RMS gradient = 0.0000571045

1529

RMS gradient = 0.0000571274

1503

1530

1504

1531

Z-matrix (angstroms and degrees):

1505

1532

1506

1533

1507

1534

NITROGEN 1 1.0000000000

1508

OXYGEN 2 1.3355180883 1 90.0093097044

1509

OXYGEN 2 1.3355180883 1 90.0093097044 3 180.0000000000

1535

OXYGEN 2 1.3355180778 1 90.0093193591

1536

OXYGEN 2 1.3355180778 1 90.0093193591 3 180.0000000000

1510

1537

1511

1538

Internal coordinate gradients (a.u):

1512

1 : -0.0000000000

1513

2 R1: 0.0002447393

1514

3 A1: 0.0000153350

1515

4 R1: 0.0002447393

1516

5 A1: 0.0000153350

1539

1 : 0.0000000000

1540

2 R1: 0.0002448933

1541

3 A1: 0.0000152707

1542

4 R1: 0.0002448933

1543

5 A1: 0.0000152707

1517

1544

6 : 0.0000000000

1518

1545

1519

1546

Performing bfgs update of inverse hessian

1522

1549

1523

1550

1 2

1524

1551

1525

1 1.0188578 0.0581517

1526

2 0.0581517 0.1015311

1552

1 1.0188380 0.0581643

1553

2 0.0581643 0.1015260

1527

1554

1528

1555

H eigenvalues:

1529

0.097859

1530

1.022529

1556

0.097853

1557

1.022511

1531

1558

1532

1559

1533

1560

----------------------------------------------------------------------------

1536

1563

1537

1564

Displacements before limit enforcement (angstroms and degrees):

1538

1565

2 R1: -0.000127

1539

3 A1: -0.000797

1566

3 A1: -0.000753

1540

1567

1541

1568

Optimization Step (angstroms and degrees):

1542

1569

1543

1570

label initial value gradient (a.u.) displacement new value

1544

1571

-------- --------------- --------------- --------------- ---------------

1545

R1 1.3355180883 0.0002447393 -0.0001266932 1.3353913951

1546

A1 90.0093097044 0.0000153350 -0.0007971643 90.0085125401

1572

R1 1.3355180778 0.0002448933 -0.0001267990 1.3353912788

1573

A1 90.0093193591 0.0000152707 -0.0007526371 90.0085667220

1547

1574

1548

1575

1549

1576

----------------------------------------------------------------------------

1551

1578

----------------------------------------------------------------------------

1552

1579

Iter dq (internals) dx (cartesians)

1553

1580

---- ---------------------- ----------------------

1554

1 0.00000000052142656859 0.00004576033962118764

1555

2 0.00000000000000014803 0.00000000059596165461

1581

1 0.00000000048835372783 0.00004546684683707518

1582

2 0.00000000000000014803 0.00000000056096442406

1556

1583

3 0.00000000000000007401 0.00000000000000009707

1557

1584

Back transformation to cartesians completed

1558

1585

1559

1586

Cartesian Coordinates (angstroms):

1560

1587

x y z

1561

1588

--------------- --------------- ---------------

1562

X 0.0000000000 -0.0000000000 -0.9950401473

1563

NITROGEN -0.0000000000 -0.0000000000 0.0049598527

1564

OXYGEN 0.0000000000 1.3353913804 0.0051582542

1565

OXYGEN -0.0000000000 -1.3353913804 0.0051582542

1589

X 0.0000000000 -0.0000000000 -0.9950410070

1590

NITROGEN -0.0000000000 -0.0000000000 0.0049589930

1591

OXYGEN 0.0000000000 1.3353912639 0.0051586574

1592

OXYGEN -0.0000000000 -1.3353912639 0.0051586574

1566

1593

1567

1594

Z-matrix (angstroms and degrees):

1568

1595

1569

1596

1570

1597

NITROGEN 1 1.0000000000

1571

OXYGEN 2 1.3353913951 1 90.0085125401

1572

OXYGEN 2 1.3353913951 1 90.0085125401 3 180.0000000000

1598

OXYGEN 2 1.3353912788 1 90.0085667220

1599

OXYGEN 2 1.3353912788 1 90.0085667220 3 180.0000000000

1573

1600

******************************************************************************

1574

tstop called on kenny.ca.sandia.gov

1575

Wed Aug 27 19:40:12 2003

1601

tstop called on boromir.chem

1602

Thu Sep 16 16:17:55 2004

1576

1603

1577

user time = 0.00 seconds = 0.00 minutes

1604

user time = 0.01 seconds = 0.00 minutes

1578

1605

system time = 0.00 seconds = 0.00 minutes

1579

1606

total time = 0 seconds = 0.00 minutes

1580

1607

******************************************************************************

1581

tstart called on kenny.ca.sandia.gov

1582

Wed Aug 27 19:40:12 2003

1608

tstart called on boromir.chem

1609

Thu Sep 16 16:17:55 2004

1583

1610

1584

1611

--------------------------------------------

1585

1612

CINTS: An integrals program written in C

1595

1622

LIBINT's real type length = 64 bit

1596

1623

1597

1624

-CALCULATION CONSTANTS:

1598

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1625

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1599

1626

Number of atoms = 3

1600

1627

Number of atomic orbitals = 15

1601

1628

Number of symmetry orbitals = 15

1602

1629

Maximum AM in the basis = 1

1603

1630

1604

1631

-SYMMETRY INFORMATION;

1605

Computational point group = C2v

1632

Computational point group = C2v

1606

1633

Number of irreps = 4

1634

1607

1635

Wrote 1970 two-electron integrals to IWL file 33

1608

1636

1609

1637

******************************************************************************

1610

tstop called on kenny.ca.sandia.gov

1611

Wed Aug 27 19:40:13 2003

1638

tstop called on boromir.chem

1639

Thu Sep 16 16:17:55 2004

1612

1640

1613

user time = 0.02 seconds = 0.00 minutes

1641

user time = 0.05 seconds = 0.00 minutes

1614

1642

system time = 0.00 seconds = 0.00 minutes

1615

total time = 1 seconds = 0.02 minutes

1643

total time = 0 seconds = 0.00 minutes

1616

1644

******************************************************************************

1617

tstart called on kenny.ca.sandia.gov

1618

Wed Aug 27 19:40:13 2003

1645

tstart called on boromir.chem

1646

Thu Sep 16 16:17:55 2004

1619

1647

1620

1648

1621

1649

------------------------------------------

1629

1657

I think the multiplicity is 1.

1630

1658

If this is wrong, please specify the MULTP keyword

1631

1659

1632

label = STO-3G SCF H2O optimization using exterma/zmatrix

1660

label = STO-3G SCF NO2 opt using extrema/zmatrix

1633

1661

wfn = SCF

1634

1662

reference = RHF

1635

1663

multiplicity = 1

1636

1664

charge = -1

1637

1665

direct = false

1638

1666

dertype = FIRST

1639

convergence = 7

1667

convergence = 10

1640

1668

maxiter = 40

1641

1669

guess = AUTO

1642

1670

1643

nuclear repulsion energy 57.0630635485043

1671

nuclear repulsion energy 57.0630685197274

1644

1672

1645

1673

using old vector from file30 as initial guess

1646

1674

energy from old vector: -201.02068456

1652

1680

1653

1681

keeping integrals in 18128 bytes of core

1654

1682

1655

The lowest eigenvalue of the overlap matrix was 4.693448e-01

1656

1657

1658

Reading Occupations from file30

1683

The lowest eigenvalue of the overlap matrix was 4.693447e-01

1684

1685

1686

Reading Occupations from checkpoint file.

1659

1687

1660

1688

Symmetry block: A1 A2 B1 B2

1661

1689

DOCC: 5 1 2 4

1665

1693

wrote 1020 integrals to file92

1666

1694

1667

1695

iter total energy delta E delta P diiser

1668

1 -201.0206846292 2.580837e+02 0.000000e+00 0.000000e+00

1669

2 -201.0206846402 1.096970e-08 4.547468e-06 4.668043e-05

1670

3 -201.0206846433 3.097625e-09 3.008423e-06 1.969966e-05

1671

4 -201.0206846437 3.558966e-10 1.213721e-06 5.651257e-06

1672

5 -201.0206846437 5.570655e-12 1.112525e-07 1.053273e-06

1673

6 -201.0206846437 1.250555e-12 7.347763e-08 6.437185e-07

1696

1 -201.0206846293 2.580838e+02 0.000000e+00 0.000000e+00

1697

2 -201.0206846403 1.091360e-08 4.534890e-06 4.659728e-05

1698

3 -201.0206846432 2.951253e-09 2.748201e-06 1.968488e-05

1699

4 -201.0206846437 4.773710e-10 1.391669e-06 6.261935e-06

1700

5 -201.0206846437 9.777068e-12 1.471720e-07 1.245339e-06

1701

6 -201.0206846437 7.389644e-13 4.817849e-08 5.700335e-07

1702

7 -201.0206846437 0.000000e+00 3.820130e-09 2.746656e-08

1703

8 -201.0206846437 1.136868e-13 1.567452e-09 1.050674e-08

1704

9 -201.0206846437 -5.684342e-14 5.719217e-10 2.719384e-09

1705

10 -201.0206846437 -5.684342e-14 7.764501e-12 5.688481e-11

1674

1706

1675

1707

Correcting phases of orbitals.

1676

1708

1678

1710

1679

1711

Doubly occupied orbitals

1680

1712

1B2 -19.808072 1A1 -19.807915 2A1 -14.964848

1681

3A1 -0.958986 2B2 -0.854573 4A1 -0.401928

1713

3A1 -0.958987 2B2 -0.854573 4A1 -0.401928

1682

1714

1B1 -0.181160 3B2 -0.131720 5A1 -0.114728

1683

1715

1A2 -0.024111 4B2 0.052675 2B1 0.182561

1684

1716

1686

1718

6A1 0.625945 7A1 0.797080 5B2 1.348791

1687

1719

1688

1720

1689

SCF total energy = -201.020684643673

1690

kinetic energy = 201.571739785819

1691

nuc. attr. energy = -603.713622561801

1692

elec. rep. energy = 201.121198132309

1693

potential energy = -402.592424429492

1694

virial theorem = 2.002741285769

1721

SCF total energy = -201.020684643690

1722

kinetic energy = 201.571739866036

1723

nuc. attr. energy = -603.713632270518

1724

elec. rep. energy = 201.121207760792

1725

potential energy = -402.592424509726

1726

virial theorem = 2.002741286168

1695

1727

wavefunction norm = 1.000000000000

1696

1728

******************************************************************************

1697

tstop called on kenny.ca.sandia.gov

1698

Wed Aug 27 19:40:13 2003

1729

tstop called on boromir.chem

1730

Thu Sep 16 16:17:55 2004

1699

1731

1700

1732

user time = 0.00 seconds = 0.00 minutes

1701

1733

system time = 0.01 seconds = 0.00 minutes

1702

1734

total time = 0 seconds = 0.00 minutes

1703

1735

******************************************************************************

1704

tstart called on kenny.ca.sandia.gov

1705

Wed Aug 27 19:40:13 2003

1736

tstart called on boromir.chem

1737

Thu Sep 16 16:17:55 2004

1706

1738

1707

1739

--------------------------------------------

1708

1740

CINTS: An integrals program written in C

1718

1750

LIBINT's real type length = 64 bit

1719

1751

1720

1752

-CALCULATION CONSTANTS:

1721

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1753

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1722

1754

Number of atoms = 3

1723

1755

Number of atomic orbitals = 15

1724

1756

Number of symmetry orbitals = 15

1725

1757

Maximum AM in the basis = 1

1726

1758

1727

1759

-SYMMETRY INFORMATION;

1728

Computational point group = C2v

1760

Computational point group = C2v

1729

1761

Number of irreps = 4

1730

1762

Rotational invariance condition satisfied.

1731

1763

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

1735

1767

-SCF forces in the reference frame (a.u.):

1736

1768

Atom X Y Z

1737

1769

------ ----------------- ----------------- -----------------

1738

1 0.000000000000 0.000000000000 -0.000011162694

1739

2 0.000000000000 0.000098968796 0.000005581347

1740

3 0.000000000000 -0.000098968796 0.000005581347

1770

1 0.000000000000 0.000000000000 -0.000011161641

1771

2 0.000000000000 0.000098828320 0.000005580820

1772

3 0.000000000000 -0.000098828320 0.000005580820

1741

1773

1742

1774

******************************************************************************

1743

tstop called on kenny.ca.sandia.gov

1744

Wed Aug 27 19:40:13 2003

1775

tstop called on boromir.chem

1776

Thu Sep 16 16:17:55 2004

1745

1777

1746

user time = 0.13 seconds = 0.00 minutes

1747

system time = 0.00 seconds = 0.00 minutes

1778

user time = 0.26 seconds = 0.00 minutes

1779

system time = 0.02 seconds = 0.00 minutes

1748

1780

total time = 0 seconds = 0.00 minutes

1749

1781

******************************************************************************

1750

tstart called on kenny.ca.sandia.gov

1751

Wed Aug 27 19:40:13 2003

1782

tstart called on boromir.chem

1783

Thu Sep 16 16:17:55 2004

1752

1784

1753

1785

--------------------------------------------

1754

1786

EXTREMA

1770

1802

Cartesian Coordinates (angstroms):

1771

1803

x y z

1772

1804

--------------- --------------- ---------------

1773

X 0.0000000000 -0.0000000000 -0.9950401473

1774

NITROGEN -0.0000000000 -0.0000000000 0.0049598527

1775

OXYGEN 0.0000000000 1.3353913804 0.0051582542

1776

OXYGEN -0.0000000000 -1.3353913804 0.0051582542

1805

X 0.0000000000 -0.0000000000 -0.9950410070

1806

NITROGEN -0.0000000000 -0.0000000000 0.0049589930

1807

OXYGEN 0.0000000000 1.3353912639 0.0051586574

1808

OXYGEN -0.0000000000 -1.3353912639 0.0051586574

1777

1809

1778

1810

Cartesian Gradients (a.u):

1779

1811

x y z

1780

1812

--------------- --------------- ---------------

1781

1813

X 0.0000000000 0.0000000000 0.0000000000

1782

NITROGEN 0.0000000000 0.0000000000 -0.0000111627

1783

OXYGEN 0.0000000000 0.0000989688 0.0000055813

1784

OXYGEN 0.0000000000 -0.0000989688 0.0000055813

1814

NITROGEN 0.0000000000 0.0000000000 -0.0000111616

1815

OXYGEN 0.0000000000 0.0000988283 0.0000055808

1816

OXYGEN 0.0000000000 -0.0000988283 0.0000055808

1785

1817

1786

RMS gradient = 0.0000244737

1818

RMS gradient = 0.0000244422

1787

1819

1788

1820

Z-matrix (angstroms and degrees):

1789

1821

1790

1822

1791

1823

NITROGEN 1 1.0000000000

1792

OXYGEN 2 1.3353913951 1 90.0085125401

1793

OXYGEN 2 1.3353913951 1 90.0085125401 3 180.0000000000

1824

OXYGEN 2 1.3353912788 1 90.0085667220

1825

OXYGEN 2 1.3353912788 1 90.0085667220 3 180.0000000000

1794

1826

1795

1827

Internal coordinate gradients (a.u):

1796

1 : -0.0000000000

1797

2 R1: 0.0000989696

1798

3 A1: 0.0000140475

1799

4 R1: 0.0000989696

1800

5 A1: 0.0000140475

1828

1 : 0.0000000000

1829

2 R1: 0.0000988291

1830

3 A1: 0.0000140460

1831

4 R1: 0.0000988291

1832

5 A1: 0.0000140460

1801

1833

6 : 0.0000000000

1802

1834

1803

1835

Performing bfgs update of inverse hessian

1806

1838

1807

1839

1 2

1808

1840

1809

1 0.6094887 -0.0003693

1810

2 -0.0003693 0.0975695

1841

1 0.6101512 -0.0002480

1842

2 -0.0002480 0.0976068

1811

1843

1812

1844

H eigenvalues:

1813

0.097569

1814

0.609489

1845

0.097607

1846

0.610151

1815

1847

1816

1848

1817

1849

----------------------------------------------------------------------------

1820

1852

1821

1853

Displacements before limit enforcement (angstroms and degrees):

1822

1854

2 R1: -0.000086

1823

3 A1: -0.008284

1855

3 A1: -0.008269

1824

1856

1825

1857

Optimization Step (angstroms and degrees):

1826

1858

1827

1859

label initial value gradient (a.u.) displacement new value

1828

1860

-------- --------------- --------------- --------------- ---------------

1829

R1 1.3353913951 0.0000989696 -0.0000859749 1.3353054202

1830

A1 90.0085125401 0.0000140475 -0.0082843503 90.0002281897

1861

R1 1.3353912788 0.0000988291 -0.0000857444 1.3353055344

1862

A1 90.0085667220 0.0000140460 -0.0082686725 90.0002980495

1831

1863

1832

1864

1833

1865

----------------------------------------------------------------------------

1835

1867

----------------------------------------------------------------------------

1836

1868

Iter dq (internals) dx (cartesians)

1837

1869

---- ---------------------- ----------------------

1838

1 0.00000001189621323672 0.00008788553328781701

1839

2 0.00000000000000055511 0.00000000831147418251

1840

3 0.00000000000000044409 0.00000000000000022124

1870

1 0.00000001184878632247 0.00008769782985019960

1871

2 0.00000000000000051810 0.00000000827696456347

1872

3 0.00000000000000037007 0.00000000000000018827

1841

1873

Back transformation to cartesians completed

1842

1874

1843

1875

Cartesian Coordinates (angstroms):

1844

1876

x y z

1845

1877

--------------- --------------- ---------------

1846

X 0.0000000000 -0.0000000000 -0.9949087082

1847

NITROGEN -0.0000000000 -0.0000000000 0.0050912918

1848

OXYGEN 0.0000000000 1.3353054202 0.0050966099

1849

OXYGEN -0.0000000000 -1.3353054202 0.0050966099

1878

X 0.0000000000 -0.0000000000 -0.9949098165

1879

NITROGEN -0.0000000000 -0.0000000000 0.0050901835

1880

OXYGEN 0.0000000000 1.3353055344 0.0050971297

1881

OXYGEN -0.0000000000 -1.3353055344 0.0050971297

1850

1882

1851

1883

Z-matrix (angstroms and degrees):

1852

1884

1853

1885

1854

1886

NITROGEN 1 1.0000000000

1855

OXYGEN 2 1.3353054202 1 90.0002281897

1856

OXYGEN 2 1.3353054202 1 90.0002281897 3 180.0000000000

1887

OXYGEN 2 1.3353055344 1 90.0002980495

1888

OXYGEN 2 1.3353055344 1 90.0002980495 3 180.0000000000

1857

1889

******************************************************************************

1858

tstop called on kenny.ca.sandia.gov

1859

Wed Aug 27 19:40:13 2003

1890

tstop called on boromir.chem

1891

Thu Sep 16 16:17:55 2004

1860

1892

1861

user time = 0.00 seconds = 0.00 minutes

1893

user time = 0.01 seconds = 0.00 minutes

1862

1894

system time = 0.00 seconds = 0.00 minutes

1863

1895

total time = 0 seconds = 0.00 minutes

1864

1896

******************************************************************************

1865

tstart called on kenny.ca.sandia.gov

1866

Wed Aug 27 19:40:13 2003

1897

tstart called on boromir.chem

1898

Thu Sep 16 16:17:55 2004

1867

1899

1868

1900

--------------------------------------------

1869

1901

CINTS: An integrals program written in C

1879

1911

LIBINT's real type length = 64 bit

1880

1912

1881

1913

-CALCULATION CONSTANTS:

1882

Label = STO-3G SCF H2O optimization using exterma/zmatrix

1914

Label = STO-3G SCF NO2 opt using extrema/zmatrix

1883

1915

Number of atoms = 3

1884

1916

Number of atomic orbitals = 15

1885

1917

Number of symmetry orbitals = 15

1886

1918

Maximum AM in the basis = 1

1887

1919

1888

1920

-SYMMETRY INFORMATION;

1889

Computational point group = C2v

1921

Computational point group = C2v

1890

1922

Number of irreps = 4

1891

Wrote 1967 two-electron integrals to IWL file 33

1923

1924

Wrote 1969 two-electron integrals to IWL file 33

1892

1925

1893

1926

******************************************************************************

1894

tstop called on kenny.ca.sandia.gov

1895

Wed Aug 27 19:40:13 2003

1927

tstop called on boromir.chem

1928

Thu Sep 16 16:17:55 2004

1896

1929

1897

user time = 0.02 seconds = 0.00 minutes

1898

system time = 0.01 seconds = 0.00 minutes

1930

user time = 0.05 seconds = 0.00 minutes

1931

system time = 0.00 seconds = 0.00 minutes

1899

1932

total time = 0 seconds = 0.00 minutes

1900

1933

******************************************************************************

1901

tstart called on kenny.ca.sandia.gov

1902

Wed Aug 27 19:40:13 2003

1934

tstart called on boromir.chem

1935

Thu Sep 16 16:17:55 2004

1903

1936

1904

1937

1905

1938

------------------------------------------

1913

1946

I think the multiplicity is 1.

1914

1947

If this is wrong, please specify the MULTP keyword

1915

1948

1916

label = STO-3G SCF H2O optimization using exterma/zmatrix

1949

label = STO-3G SCF NO2 opt using extrema/zmatrix

1917

1950

wfn = SCF

1918

1951

reference = RHF

1919

1952

multiplicity = 1

1920

1953

charge = -1

1921

1954

direct = false

1922

1955

dertype = FIRST

1923

convergence = 7

1956

convergence = 10

1924

1957

maxiter = 40

1925

1958

guess = AUTO

1926

1959

1927

nuclear repulsion energy 57.0667374680797

1960

nuclear repulsion energy 57.0667325886828

1928

1961

1929

1962

using old vector from file30 as initial guess

1930

1963

energy from old vector: -201.02068464

1936

1969

1937

1970

keeping integrals in 18128 bytes of core

1938

1971

1939

The lowest eigenvalue of the overlap matrix was 4.692638e-01

1940

1941

1942

Reading Occupations from file30

1972

The lowest eigenvalue of the overlap matrix was 4.692639e-01

1973

1974

1975

Reading Occupations from checkpoint file.

1943

1976

1944

1977

Symmetry block: A1 A2 B1 B2

1945

1978

DOCC: 5 1 2 4

1949

1982

wrote 1020 integrals to file92

1950

1983

1951

1984

iter total energy delta E delta P diiser

1952

1 -201.0206846190 2.580874e+02 0.000000e+00 0.000000e+00

1953

2 -201.0206846516 3.265558e-08 7.795077e-06 7.769070e-05

1954

3 -201.0206846613 9.639109e-09 6.028450e-06 3.449650e-05

1955

4 -201.0206846618 5.458674e-10 1.747918e-06 8.690081e-06

1956

5 -201.0206846618 4.376943e-12 1.128716e-07 7.886942e-07

1957

6 -201.0206846618 2.842171e-13 3.273650e-08 4.196534e-07

1985

1 -201.0206846191 2.580874e+02 0.000000e+00 0.000000e+00

1986

2 -201.0206846516 3.254240e-08 7.781724e-06 7.756005e-05

1987

3 -201.0206846613 9.606822e-09 6.018269e-06 3.444587e-05

1988

4 -201.0206846618 5.409788e-10 1.674787e-06 8.677912e-06

1989

5 -201.0206846618 7.503331e-12 1.712278e-07 8.714930e-07

1990

6 -201.0206846618 2.842171e-13 2.543459e-08 4.210449e-07

1991

7 -201.0206846618 1.705303e-13 2.006202e-08 1.063050e-07

1992

8 -201.0206846618 5.684342e-14 3.590321e-09 2.306296e-08

1993

9 -201.0206846618 -5.684342e-14 6.177186e-10 3.779896e-09

1994

10 -201.0206846618 5.684342e-14 1.569307e-11 2.216428e-10

1958

1995

1959

1996

Correcting phases of orbitals.

1960

1997

1970

2007

6A1 0.625986 7A1 0.797160 5B2 1.348952

1971

2008

1972

2009

1973

SCF total energy = -201.020684661801

1974

kinetic energy = 201.571775714633

1975

nuc. attr. energy = -603.720757671627

1976

elec. rep. energy = 201.128297295193

1977

potential energy = -402.592460376434

1978

virial theorem = 2.002741464411

2010

SCF total energy = -201.020684661800

2011

kinetic energy = 201.571775061338

2012

nuc. attr. energy = -603.720747414038

2013

elec. rep. energy = 201.128287690899

2014

potential energy = -402.592459723138

2015

virial theorem = 2.002741461161

1979

2016

wavefunction norm = 1.000000000000

1980

2017

******************************************************************************

1981

tstop called on kenny.ca.sandia.gov

1982

Wed Aug 27 19:40:13 2003

2018

tstop called on boromir.chem

2019

Thu Sep 16 16:17:55 2004

1983

2020

1984

user time = 0.01 seconds = 0.00 minutes

1985

system time = 0.00 seconds = 0.00 minutes

2021

user time = 0.00 seconds = 0.00 minutes

2022

system time = 0.01 seconds = 0.00 minutes

1986

2023

total time = 0 seconds = 0.00 minutes

1987

2024

******************************************************************************

1988

tstart called on kenny.ca.sandia.gov

1989

Wed Aug 27 19:40:13 2003

2025

tstart called on boromir.chem

2026

Thu Sep 16 16:17:55 2004

1990

2027

1991

2028

--------------------------------------------

1992

2029

CINTS: An integrals program written in C

2002

2039

LIBINT's real type length = 64 bit

2003

2040

2004

2041

-CALCULATION CONSTANTS:

2005

Label = STO-3G SCF H2O optimization using exterma/zmatrix

2042

Label = STO-3G SCF NO2 opt using extrema/zmatrix

2006

2043

Number of atoms = 3

2007

2044

Number of atomic orbitals = 15

2008

2045

Number of symmetry orbitals = 15

2009

2046

Maximum AM in the basis = 1

2010

2047

2011

2048

-SYMMETRY INFORMATION;

2012

Computational point group = C2v

2049

Computational point group = C2v

2013

2050

Number of irreps = 4

2014

2051

Rotational invariance condition satisfied.

2015

2052

|X cross Grad| = 0.000000000000 (it is the accuracy of the computed forces)

2019

2056

-SCF forces in the reference frame (a.u.):

2020

2057

Atom X Y Z

2021

2058

------ ----------------- ----------------- -----------------

2022

1 0.000000000000 0.000000000000 -0.000000496838

2023

2 0.000000000000 -0.000000288820 0.000000248419

2024

3 0.000000000000 0.000000288820 0.000000248419

2059

1 0.000000000000 0.000000000000 -0.000000387421

2060

2 0.000000000000 -0.000000017783 0.000000193710

2061

3 0.000000000000 0.000000017783 0.000000193710

2025

2062

2026

2063

******************************************************************************

2027

tstop called on kenny.ca.sandia.gov

2028

Wed Aug 27 19:40:13 2003

2064

tstop called on boromir.chem

2065

Thu Sep 16 16:17:55 2004

2029

2066

2030

user time = 0.13 seconds = 0.00 minutes

2067

user time = 0.28 seconds = 0.00 minutes

2031

2068

system time = 0.00 seconds = 0.00 minutes

2032

2069

total time = 0 seconds = 0.00 minutes

2033

2070

******************************************************************************

2034

tstart called on kenny.ca.sandia.gov

2035

Wed Aug 27 19:40:13 2003

2071

tstart called on boromir.chem

2072

Thu Sep 16 16:17:55 2004

2036

2073

2037

2074

--------------------------------------------

2038

2075

EXTREMA

2054

2091

Cartesian Coordinates (angstroms):

2055

2092

x y z

2056

2093

--------------- --------------- ---------------

2057

X 0.0000000000 -0.0000000000 -0.9949087082

2058

NITROGEN -0.0000000000 -0.0000000000 0.0050912918

2059

OXYGEN 0.0000000000 1.3353054202 0.0050966099

2060

OXYGEN -0.0000000000 -1.3353054202 0.0050966099

2094

X 0.0000000000 -0.0000000000 -0.9949098165

2095

NITROGEN -0.0000000000 -0.0000000000 0.0050901835

2096

OXYGEN 0.0000000000 1.3353055344 0.0050971297

2097

OXYGEN -0.0000000000 -1.3353055344 0.0050971297

2061

2098

2062

2099

Cartesian Gradients (a.u):

2063

2100

x y z

2064

2101

--------------- --------------- ---------------

2065

2102

X 0.0000000000 0.0000000000 0.0000000000

2066

NITROGEN 0.0000000000 0.0000000000 -0.0000004968

2067

OXYGEN 0.0000000000 -0.0000002888 0.0000002484

2068

OXYGEN 0.0000000000 0.0000002888 0.0000002484

2103

NITROGEN 0.0000000000 0.0000000000 -0.0000003874

2104

OXYGEN 0.0000000000 -0.0000000178 0.0000001937

2105

OXYGEN 0.0000000000 0.0000000178 0.0000001937

2069

2106

2070

RMS gradient = 0.0000001746

2107

RMS gradient = 0.0000000900

2071

2108

2072

2109

All gradients below convergence criteria of 10^-5

2073

2110

Optimization completed

2074

2111

******************************************************************************

2075

tstop called on kenny.ca.sandia.gov

2076

Wed Aug 27 19:40:13 2003

2112

tstop called on boromir.chem

2113

Thu Sep 16 16:17:55 2004

2077

2114

2078

2115

user time = 0.00 seconds = 0.00 minutes

2079

2116

system time = 0.01 seconds = 0.00 minutes

Older »