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

Viewing changes to tests/casscf-sp/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/casscf-sp/output.ref

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

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

WELCOME TO

PUREAM = 0

PRINT_LVL = 1

Parsed basis sets from /cds/psi3-bin/share/pbasis.dat

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

Center X Y Z

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

-Geometry after Center-of-Mass shift and reorientation (a.u.):

Center X Y Z

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

OXYGEN 0.000000000000 0.131510158619 0.000000000000

HYDROGEN 1.479940996653 -1.043580883955 0.000000000000

HYDROGEN -1.479940996653 -1.043580883955 0.000000000000

OXYGEN 0.000000000000 -0.131510165098 0.000000000000

HYDROGEN 1.479940996653 1.043580877476 0.000000000000

HYDROGEN -1.479940996653 1.043580877476 0.000000000000

-SYMMETRY INFORMATION:

)

Wrote 10864 bytes to FILE30

-BASIS SET INFORMATION:

Total number of shells = 12

Number of primitives = 20

-Unique atoms in the canonical coordinate system (a.u.):

Center X Y Z

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

OXYGEN 0.000000000000 0.000000000000 0.131510158619

HYDROGEN 0.000000000000 1.479940996653 -1.043580883955

OXYGEN 0.000000000000 0.000000000000 -0.131510165098

HYDROGEN 0.000000000000 1.479940996653 1.043580877476

-Geometry in the canonical coordinate system (a.u.):

Center X Y Z

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

OXYGEN 0.000000000000 0.000000000000 0.131510158619

HYDROGEN 0.000000000000 1.479940996653 -1.043580883955

HYDROGEN 0.000000000000 -1.479940996653 -1.043580883955

OXYGEN 0.000000000000 0.000000000000 -0.131510165098

HYDROGEN 0.000000000000 1.479940996653 1.043580877476

HYDROGEN 0.000000000000 -1.479940996653 1.043580877476

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-Geometry in the canonical coordinate system (Angstrom):

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Center X Y Z

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

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OXYGEN 0.000000000000 0.000000000000 0.069592183953

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HYDROGEN 0.000000000000 0.783151105291 -0.552239261280

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HYDROGEN 0.000000000000 -0.783151105291 -0.552239261280

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OXYGEN 0.000000000000 0.000000000000 -0.069592187382

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HYDROGEN 0.000000000000 0.783151105291 0.552239257852

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HYDROGEN 0.000000000000 -0.783151105291 0.552239257852

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-Geometry in the reference coordinate system (a.u.):

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Center X Y Z

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

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OXYGEN 0.000000000000 0.000000000000 0.131510158619

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HYDROGEN 0.000000000000 1.479940996653 -1.043580883955

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HYDROGEN 0.000000000000 -1.479940996653 -1.043580883955

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-Full geometry in the canonical coordinate system (a.u.):

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Center X Y Z

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

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OXYGEN 0.000000000000 0.000000000000 0.131510158619

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HYDROGEN 0.000000000000 1.479940996653 -1.043580883955

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HYDROGEN 0.000000000000 -1.479940996653 -1.043580883955

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OXYGEN 0.000000000000 0.000000000000 -0.131510165098

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HYDROGEN 0.000000000000 1.479940996653 1.043580877476

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HYDROGEN 0.000000000000 -1.479940996653 1.043580877476

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

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Nuclear Repulsion Energy (a.u.) = 8.804687290999

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2 1.0000000 0.0000000

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3 1.0000000 1.5663022 0.0000000

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

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user time = 0.41 seconds

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system time = 0.12 seconds

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total time = 1 seconds

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

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tstart called on cicero.chemistry.gatech.edu

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Wed Nov 21 16:57:04 2001

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

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angles, and torsion angles set print = 3

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

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user time = 0.05 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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CINTS: An integrals program written in C

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LIBINT's real type length = 64 bit

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-CALCULATION CONSTANTS:

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Label = 6-31G** CASSCF H2O

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Label = 6-31G** CASSCF H2O

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Number of atoms = 3

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Number of atomic orbitals = 25

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Number of symmetry orbitals = 25

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Maximum AM in the basis = 2

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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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Wrote 13617 two-electron integrals to IWL file 33

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

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user time = 0.98 seconds

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system time = 0.01 seconds

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total time = 1 seconds

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user time = 0.02 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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------------------------------------------

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And I think the multiplicity is 1

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If this is wrong, the specify MULTP keyword

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label = 6-31G** CASSCF H2O

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wfn = DETCAS

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I think the multiplicity is 1.

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If this is wrong, please specify the MULTP keyword

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label = 6-31G** CASSCF H2O

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wfn = CASSCF

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reference = RHF

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multiplicity = 1

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charge = 0

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direct SCF = false

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direct = false

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dertype = NONE

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convergence = 12

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maxiter = 100

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convergence = 10

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maxiter = 40

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guess = AUTO

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nuclear repulsion energy 8.8046872909987

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The lowest eigenvalue of the overlap matrix was 2.424690e-02

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Using DOCC and SOCC to

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determine occupations

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Using core guess to determine occupations

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Symmetry block: A1 A2 B1 B2

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iter total energy delta E delta P diiser

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1 -68.3548843162 7.715957e+01 0.000000e+00 0.000000e+00

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2 -71.3777628421 3.022879e+00 1.130296e-01 1.175783e+00

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3 -75.8581629361 4.480400e+00 1.037941e-01 8.860959e-01

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4 -75.9956701999 1.375073e-01 5.906119e-03 2.044394e-01

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5 -76.0169750721 2.130487e-02 1.931266e-03 1.024212e-01

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6 -76.0172760736 3.010015e-04 2.842273e-04 9.429688e-03

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7 -76.0172962933 2.021965e-05 7.939114e-05 2.474006e-03

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8 -76.0172965444 2.510913e-07 9.894937e-06 1.856559e-04

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9 -76.0172965714 2.696443e-08 3.411769e-06 8.255086e-05

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10 -76.0172965718 4.839364e-10 3.849065e-07 1.190427e-05

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11 -76.0172965718 5.925926e-12 4.827812e-08 9.566678e-07

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12 -76.0172965718 1.179501e-12 2.072293e-08 4.967965e-07

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13 -76.0172965718 8.526513e-14 8.347551e-09 1.108182e-07

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14 -76.0172965718 1.421085e-14 9.128164e-10 1.405965e-08

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15 -76.0172965718 0.000000e+00 9.820056e-11 1.587011e-09

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16 -76.0172965718 -1.421085e-14 2.195792e-11 4.951098e-10

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17 -76.0172965718 0.000000e+00 9.820427e-13 3.173119e-11

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3 -75.8950385812 4.517276e+00 1.036435e-01 8.860959e-01

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4 -76.0105072924 1.154687e-01 3.026496e-03 1.777807e-01

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5 -76.0171082477 6.600955e-03 9.746678e-04 3.660637e-02

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6 -76.0172750266 1.667789e-04 1.541154e-04 1.105642e-02

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7 -76.0172961424 2.111579e-05 7.769737e-05 3.795642e-03

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8 -76.0172965569 4.145116e-07 9.936256e-06 3.044370e-04

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9 -76.0172965711 1.418179e-08 2.507429e-06 6.058786e-05

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10 -76.0172965718 7.222951e-10 6.336629e-07 1.135728e-05

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11 -76.0172965718 1.455192e-11 6.963182e-08 1.414942e-06

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12 -76.0172965718 2.117417e-12 3.927837e-08 5.031535e-07

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13 -76.0172965718 7.105427e-14 3.518255e-09 3.847156e-08

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14 -76.0172965718 -2.842171e-14 4.321533e-10 9.017730e-09

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15 -76.0172965718 7.105427e-14 9.781879e-11 4.425818e-09

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Orbital energies (a.u.):

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245

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SCF total energy = -76.017296571842

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kinetic energy = 75.657182103462

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nuc. attr. energy = -198.046615212948

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elec. rep. energy = 46.372136537644

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potential energy = -151.674478675304

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virial theorem = 1.995262729870

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kinetic energy = 75.657182107040

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nuc. attr. energy = -198.046615219797

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elec. rep. energy = 46.372136540916

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potential energy = -151.674478678881

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virial theorem = 1.995262729918

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wavefunction norm = 1.000000000000

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

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user time = 0.04 seconds

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system time = 0.01 seconds

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total time = 0 seconds

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

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

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D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

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Attempting to use 1 previous converged vectors

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Iter 0 Root 1 = -76.029934018 Delta_E -2.362E+01 Delta_C 2.992E-14

303

Iter 1 Root 1 = -76.029934018 Delta_E 0.000E+00 Delta_C 1.656E-14 c

304

305

ROOT 1 ECI = -76.0299340181591

306

307

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

308

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

309

310

311

Trace of one-pdm = 10.000000000000

312

Trace of two-pdm = 45.000000000000

313

314

D E T C A S: C. David Sherrill, April 27 1998

315

316

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

317

Attempting to use 1 previous converged vectors

318

Iter 0 Root 1 = -76.058984722 Delta_E -2.365E+01 Delta_C 1.529E-01

319

Iter 1 Root 1 = -76.069622694 Delta_E -1.064E-02 Delta_C 3.334E-02

320

Iter 2 Root 1 = -76.070055846 Delta_E -4.332E-04 Delta_C 5.323E-03

321

Iter 3 Root 1 = -76.070067070 Delta_E -1.122E-05 Delta_C 1.068E-03

322

Iter 4 Root 1 = -76.070067570 Delta_E -4.999E-07 Delta_C 2.094E-04 c

323

324

ROOT 1 ECI = -76.0700675695493

325

326

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

327

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

328

329

330

Trace of one-pdm = 10.000000000000

331

Trace of two-pdm = 45.000000000000

332

333

D E T C A S: C. David Sherrill, April 27 1998

334

335

... calculation continuing ...

336

337

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

338

Attempting to use 1 previous converged vectors

339

Iter 0 Root 1 = -76.072877386 Delta_E -2.366E+01 Delta_C 1.120E-02

340

Iter 1 Root 1 = -76.072937737 Delta_E -6.035E-05 Delta_C 1.949E-03

341

Iter 2 Root 1 = -76.072939768 Delta_E -2.031E-06 Delta_C 4.241E-04 c

342

343

ROOT 1 ECI = -76.0729397683000

344

345

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

346

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

347

348

349

Trace of one-pdm = 10.000000000000

350

Trace of two-pdm = 45.000000000000

351

352

D E T C A S: C. David Sherrill, April 27 1998

353

354

... calculation continuing ...

355

356

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

357

Attempting to use 1 previous converged vectors

358

Iter 0 Root 1 = -76.073540667 Delta_E -2.366E+01 Delta_C 5.323E-03

359

Iter 1 Root 1 = -76.073555396 Delta_E -1.473E-05 Delta_C 1.334E-03

360

Iter 2 Root 1 = -76.073556344 Delta_E -9.480E-07 Delta_C 2.854E-04 c

361

362

ROOT 1 ECI = -76.0735563437631

363

364

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

365

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

366

367

368

Trace of one-pdm = 10.000000000000

369

Trace of two-pdm = 45.000000000000

370

371

D E T C A S: C. David Sherrill, April 27 1998

372

373

... calculation continuing ...

374

375

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

376

Attempting to use 1 previous converged vectors

377

Iter 0 Root 1 = -76.073728364 Delta_E -2.366E+01 Delta_C 3.220E-03

378

Iter 1 Root 1 = -76.073734308 Delta_E -5.945E-06 Delta_C 9.175E-04

379

Iter 2 Root 1 = -76.073734758 Delta_E -4.493E-07 Delta_C 2.034E-04

380

Iter 3 Root 1 = -76.073734778 Delta_E -2.060E-08 Delta_C 4.012E-05 c

381

382

ROOT 1 ECI = -76.0737347781745

383

384

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

385

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

386

387

388

Trace of one-pdm = 10.000000000000

389

Trace of two-pdm = 45.000000000000

390

391

D E T C A S: C. David Sherrill, April 27 1998

392

393

... calculation continuing ...

394

395

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

396

Attempting to use 1 previous converged vectors

397

Iter 0 Root 1 = -76.073813830 Delta_E -2.367E+01 Delta_C 3.932E-03

398

Iter 1 Root 1 = -76.073823693 Delta_E -9.863E-06 Delta_C 1.198E-03

399

Iter 2 Root 1 = -76.073824446 Delta_E -7.536E-07 Delta_C 2.734E-04

400

Iter 3 Root 1 = -76.073824478 Delta_E -3.190E-08 Delta_C 4.974E-05 c

401

402

ROOT 1 ECI = -76.0738244783281

403

404

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

405

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

406

407

408

Trace of one-pdm = 10.000000000000

409

Trace of two-pdm = 45.000000000000

410

411

D E T C A S: C. David Sherrill, April 27 1998

412

413

... calculation continuing ...

414

415

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

416

Attempting to use 1 previous converged vectors

417

Iter 0 Root 1 = -76.073835119 Delta_E -2.368E+01 Delta_C 6.422E-04

418

Iter 1 Root 1 = -76.073835425 Delta_E -3.064E-07 Delta_C 2.129E-04

419

Iter 2 Root 1 = -76.073835447 Delta_E -2.167E-08 Delta_C 3.758E-05 c

420

421

ROOT 1 ECI = -76.0738354470822

422

423

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

424

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

425

426

427

Trace of one-pdm = 10.000000000000

428

Trace of two-pdm = 45.000000000000

429

430

D E T C A S: C. David Sherrill, April 27 1998

431

432

... calculation continuing ...

433

434

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

435

Attempting to use 1 previous converged vectors

436

Iter 0 Root 1 = -76.073845475 Delta_E -2.369E+01 Delta_C 9.737E-04

437

Iter 1 Root 1 = -76.073846446 Delta_E -9.716E-07 Delta_C 2.881E-04

438

Iter 2 Root 1 = -76.073846481 Delta_E -3.454E-08 Delta_C 4.122E-05

439

Iter 3 Root 1 = -76.073846481 Delta_E -6.727E-10 Delta_C 7.582E-06 c

440

441

ROOT 1 ECI = -76.0738464814560

442

443

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

444

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

445

446

447

Trace of one-pdm = 10.000000000000

448

Trace of two-pdm = 45.000000000000

449

450

D E T C A S: C. David Sherrill, April 27 1998

451

452

... calculation continuing ...

453

454

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

455

Attempting to use 1 previous converged vectors

456

Iter 0 Root 1 = -76.073857179 Delta_E -2.374E+01 Delta_C 1.589E-03

457

Iter 1 Root 1 = -76.073859611 Delta_E -2.432E-06 Delta_C 4.429E-04

458

Iter 2 Root 1 = -76.073859699 Delta_E -8.763E-08 Delta_C 7.334E-05

459

Iter 3 Root 1 = -76.073859701 Delta_E -2.247E-09 Delta_C 1.413E-05 c

460

461

ROOT 1 ECI = -76.0738597012514

462

463

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

464

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

465

466

467

Trace of one-pdm = 10.000000000000

468

Trace of two-pdm = 45.000000000000

469

470

D E T C A S: C. David Sherrill, April 27 1998

471

472

... calculation continuing ...

473

474

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

475

Attempting to use 1 previous converged vectors

476

Iter 0 Root 1 = -76.073862558 Delta_E -2.377E+01 Delta_C 6.483E-04

477

Iter 1 Root 1 = -76.073862806 Delta_E -2.481E-07 Delta_C 1.558E-04

478

Iter 2 Root 1 = -76.073862820 Delta_E -1.324E-08 Delta_C 3.791E-05

479

Iter 3 Root 1 = -76.073862820 Delta_E -6.035E-10 Delta_C 7.619E-06 c

480

481

ROOT 1 ECI = -76.0738628203144

482

483

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

484

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

485

486

487

Trace of one-pdm = 10.000000000000

488

Trace of two-pdm = 45.000000000000

489

490

D E T C A S: C. David Sherrill, April 27 1998

491

492

... calculation continuing ...

493

494

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

495

Attempting to use 1 previous converged vectors

496

Iter 0 Root 1 = -76.073864097 Delta_E -2.378E+01 Delta_C 3.403E-04

497

Iter 1 Root 1 = -76.073864192 Delta_E -9.455E-08 Delta_C 1.062E-04

498

Iter 2 Root 1 = -76.073864197 Delta_E -5.556E-09 Delta_C 2.063E-05

499

Iter 3 Root 1 = -76.073864197 Delta_E -1.282E-10 Delta_C 2.370E-06 c

500

501

ROOT 1 ECI = -76.0738641973828

502

503

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

504

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

505

506

507

Trace of one-pdm = 10.000000000000

508

Trace of two-pdm = 45.000000000000

509

510

D E T C A S: C. David Sherrill, April 27 1998

511

512

... calculation continuing ...

513

Warning: diis matrix near-singular

514

Determinant is -2.767E-19

515

516

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

517

Attempting to use 1 previous converged vectors

518

Iter 0 Root 1 = -76.073864885 Delta_E -2.379E+01 Delta_C 1.783E-04

519

Iter 1 Root 1 = -76.073864899 Delta_E -1.423E-08 Delta_C 2.952E-05

520

Iter 2 Root 1 = -76.073864900 Delta_E -4.655E-10 Delta_C 9.239E-06

521

Iter 3 Root 1 = -76.073864900 Delta_E -3.483E-11 Delta_C 1.388E-06 c

522

523

ROOT 1 ECI = -76.0738648997196

524

525

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

526

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

527

528

529

Trace of one-pdm = 10.000000000000

530

Trace of two-pdm = 45.000000000000

531

532

D E T C A S: C. David Sherrill, April 27 1998

533

534

... calculation continuing ...

535

Warning: diis matrix near-singular

536

Determinant is -2.726E-17

537

538

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

539

Attempting to use 1 previous converged vectors

540

Iter 0 Root 1 = -76.073864831 Delta_E -2.380E+01 Delta_C 3.954E-04

541

Iter 1 Root 1 = -76.073864994 Delta_E -1.634E-07 Delta_C 1.084E-04

542

Iter 2 Root 1 = -76.073864999 Delta_E -4.858E-09 Delta_C 1.533E-05

543

Iter 3 Root 1 = -76.073864999 Delta_E -1.044E-10 Delta_C 3.246E-06

544

Iter 4 Root 1 = -76.073864999 Delta_E -3.883E-12 Delta_C 4.406E-07 c

545

546

ROOT 1 ECI = -76.0738649990171

547

548

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

549

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

550

551

552

Trace of one-pdm = 10.000000000000

553

Trace of two-pdm = 45.000000000000

554

555

D E T C A S: C. David Sherrill, April 27 1998

556

557

... calculation continuing ...

558

559

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

560

Attempting to use 1 previous converged vectors

561

Iter 0 Root 1 = -76.073865001 Delta_E -2.379E+01 Delta_C 5.002E-05

562

Iter 1 Root 1 = -76.073865002 Delta_E -1.677E-09 Delta_C 1.428E-05

563

Iter 2 Root 1 = -76.073865002 Delta_E -8.512E-11 Delta_C 2.980E-06

564

Iter 3 Root 1 = -76.073865002 Delta_E -4.235E-12 Delta_C 6.075E-07

565

Iter 4 Root 1 = -76.073865002 Delta_E -1.457E-13 Delta_C 9.889E-08 c

566

567

ROOT 1 ECI = -76.0738650024308

568

569

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

570

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

571

572

573

Trace of one-pdm = 10.000000000000

574

Trace of two-pdm = 45.000000000000

575

576

D E T C A S: C. David Sherrill, April 27 1998

577

578

... calculation continuing ...

579

580

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

581

Attempting to use 1 previous converged vectors

582

Iter 0 Root 1 = -76.073865003 Delta_E -2.379E+01 Delta_C 5.782E-05

583

Iter 1 Root 1 = -76.073865006 Delta_E -3.033E-09 Delta_C 2.137E-05

584

Iter 2 Root 1 = -76.073865006 Delta_E -2.088E-10 Delta_C 4.423E-06

585

Iter 3 Root 1 = -76.073865006 Delta_E -8.779E-12 Delta_C 8.602E-07

586

Iter 4 Root 1 = -76.073865006 Delta_E -2.416E-13 Delta_C 1.176E-07 c

587

588

ROOT 1 ECI = -76.0738650058317

589

590

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

591

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

592

593

594

Trace of one-pdm = 10.000000000000

595

Trace of two-pdm = 45.000000000000

596

597

D E T C A S: C. David Sherrill, April 27 1998

598

599

... calculation continuing ...

600

Warning: diis matrix near-singular

601

Determinant is -7.083E-18

602

603

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

604

Attempting to use 1 previous converged vectors

605

Iter 0 Root 1 = -76.073865003 Delta_E -2.379E+01 Delta_C 6.252E-05

606

Iter 1 Root 1 = -76.073865007 Delta_E -3.345E-09 Delta_C 2.250E-05

607

Iter 2 Root 1 = -76.073865007 Delta_E -2.187E-10 Delta_C 4.392E-06

608

Iter 3 Root 1 = -76.073865007 Delta_E -9.376E-12 Delta_C 9.059E-07

609

Iter 4 Root 1 = -76.073865007 Delta_E -2.736E-13 Delta_C 1.305E-07

610

Iter 5 Root 1 = -76.073865007 Delta_E -7.105E-15 Delta_C 2.117E-08 c

611

612

ROOT 1 ECI = -76.0738650068922

613

614

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

615

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

616

617

618

Trace of one-pdm = 10.000000000000

619

Trace of two-pdm = 45.000000000000

620

621

D E T C A S: C. David Sherrill, April 27 1998

622

623

... calculation continuing ...

624

Warning: diis matrix near-singular

625

Determinant is -2.047E-18

626

627

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

628

Attempting to use 1 previous converged vectors

629

Iter 0 Root 1 = -76.073865007 Delta_E -2.379E+01 Delta_C 2.924E-06

630

Iter 1 Root 1 = -76.073865007 Delta_E -6.857E-12 Delta_C 1.008E-06

631

Iter 2 Root 1 = -76.073865007 Delta_E -4.547E-13 Delta_C 2.055E-07

632

Iter 3 Root 1 = -76.073865007 Delta_E -1.776E-14 Delta_C 3.778E-08 c

633

634

ROOT 1 ECI = -76.0738650069022

635

636

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

637

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

638

639

640

Trace of one-pdm = 10.000000000000

641

Trace of two-pdm = 45.000000000000

642

643

D E T C A S: C. David Sherrill, April 27 1998

644

645

... calculation continuing ...

646

Warning: diis matrix near-singular

647

Determinant is -5.800E-21

648

649

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

650

Attempting to use 1 previous converged vectors

651

Iter 0 Root 1 = -76.073865007 Delta_E -2.379E+01 Delta_C 8.643E-07

652

Iter 1 Root 1 = -76.073865007 Delta_E -7.176E-13 Delta_C 2.741E-07

653

Iter 2 Root 1 = -76.073865007 Delta_E -3.197E-14 Delta_C 5.856E-08 c

654

655

ROOT 1 ECI = -76.0738650069046

656

657

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

658

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

659

660

661

Trace of one-pdm = 10.000000000000

662

Trace of two-pdm = 45.000000000000

663

664

D E T C A S: C. David Sherrill, April 27 1998

665

666

... calculation continuing ...

667

Warning: diis matrix near-singular

668

Determinant is -6.524E-23

669

670

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

671

Attempting to use 1 previous converged vectors

672

Iter 0 Root 1 = -76.073865007 Delta_E -2.379E+01 Delta_C 7.079E-07

673

Iter 1 Root 1 = -76.073865007 Delta_E -4.441E-13 Delta_C 2.398E-07

674

Iter 2 Root 1 = -76.073865007 Delta_E -2.842E-14 Delta_C 5.472E-08 c

675

676

ROOT 1 ECI = -76.0738650069055

677

678

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

679

WRITTEN BY BRIAN HOFFMAN, MATT LEININGER AND DAVID SHERRILL

680

289

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

290

tstart called on aurelius.chemistry.gatech.edu

291

Tue May 24 17:19:58 2005

292

293

294

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

295

D E T C I

296

297

C. David Sherrill

298

Matt L. Leininger

299

18 June 1999

300

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

301

302

303

304

305

PARAMETERS:

306

EX LVL = 2 H0 BLOCKSIZE = 400

307

VAL EX LVL = 0 H0 GUESS SIZE= 400

308

H0COUPLINGSIZE= 0 H0 COUPLING = no

309

NPRINT = 20 MAX DET = 10000

310

MAXITER = 12 FREEZE CORE = yes

311

NUM ROOTS = 1 ICORE = 1

312

PRINT = 1 FCI = yes

313

CONV = 0.001 MIXED = yes

314

E CONV = 8 MIXED4 = yes

315

OEI FILE = 35 R4S = no

316

OEI ERASE = no REPL OTF = no

317

TEI FILE = 72 DIAG METHOD = SEM

318

PRECONDITIONER= DAVIDSON UPDATE = DAVIDSON

319

S = 0 Ms0 = yes

320

TEI ERASE = no MAXNVECT = 13

321

RESTART = no RESTART VECS = 0

322

GUESS VECTOR = D FILE OPENTYPE = NONE

323

GENCI ALG = no REF SYM = auto

324

COLLAPSE SIZE = 1 HD AVE = EVANGELISTI

325

LSE = no LSE ITER = 0

326

HD OTF = yes NO DFILE = no

327

MPN = no MPN SCHMIDT = no

328

WIGNER = no ZERO BLOCKS = no

329

PERT Z = 1.0000 ROOT = 0

330

PTHREADS = no NTHREADS = 1

331

EXPORT VECTOR = no NUM EXPORT = 0

332

FILTER_GUESS = no SF_RESTRICT = no

333

334

FILES = 50 51 52 53

335

336

EX_TYPE = 1 1

337

STATE AVERAGE = 1(1.00)

338

339

Note: Calculation requested is a full CI.

340

Resetting EX_LVL to 8 and turning on all excitations

341

342

ORBITALS:

343

NMO = 25 NUM ALP = 5

344

ORBS IN CI = 6 NUM ALP EXPL = 4

345

FROZEN CORE = 1 NUM BET = 5

346

RESTR CORE = 0 NUM BET EXPL = 4

347

IOPEN = no

348

RAS1 LVL = -1 A RAS3 MAX = 0

349

RAS1 MIN = 2 B RAS3 MAX = 0

350

A RAS1 LVL = -1 RAS4 LVL = 6

351

A RAS1 MIN = 1 A RAS4 MAX = 0

352

A RAS1 MAX = 1 B RAS4 MAX = 0

353

B RAS1 LVL = -1 RAS4 MAX = 0

354

B RAS1 MIN = 1 A RAS34 MAX = 0

355

B RAS1 MAX = 1 B RAS34 MAX = 0

356

RAS3 LVL = 6 RAS34 MAX = 0

357

RAS3 MAX = 0

358

359

DOCC = 3 0 1 1

360

SOCC = 0 0 0 0

361

FROZEN DOCC = 1 0 0 0

362

FROZEN UOCC = 8 2 3 5

363

RAS 1 = 0 0 0 0

364

RAS 2 = 3 0 1 2

365

RAS 3 = 0 0 0 0

366

RAS 4 = 0 0 0 0

367

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

368

369

370

There are 15 alpha strings

371

There are 15 beta strings

372

CI space contains 4 blocks

373

374

CI space requires 65 determinants

375

376

Check SCF Energy from 1- and 2-electron integrals

377

378

SCF Energy (ref): -76.0172965718

379

Nuclear repulsion energy: 8.8046872910

380

One-electron energy: -41.0924073970

381

Two-electron energy: 17.4879358160

382

Frozen core energy: -61.2175122819

383

Total electronic energy: -84.8219838628

384

Total SCF energy: -76.0172965718

385

386

CI vector/subblock length = 65

387

388

*** H0 Block Eigenvalue = -76.02993402

389

390

Find the roots by the Simultaneous Expansion Method (Block Davidson Method)

391

Energy convergence = 0.00316228

392

RMS CI vector convergence = 0.001

393

394

D file contains 0 not 1 vectors. Attempting H0block guess.

395

Using 1 initial trial vectors

396

Iter 0 Root 1 = -76.029934018 Delta_E -2.362E+01 Delta_C 1.922E-14

397

Warning: Norm of correction (root 0) is < 1.0E-13

398

Iter 1 Root 1 = -76.029934018 Delta_E 0.000E+00 Delta_C 3.762E-14 c

399

400

ROOT 1 ECI = -76.0299340181855

401

402

403

The 20 most important determinants

404

405

1 -0.995549 ( 3, 3) 2A1 X 3A1 X 1B1 X 1B2 X

406

2 0.047925 ( 6, 6) 2A1 X 3A1 X 1B1 X 2B2 X

407

3 0.028911 ( 4, 6) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 A 2B2 B

408

4 0.028911 ( 6, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 B 2B2 A

409

5 0.027691 ( 4, 4) 2A1 X 4A1 X 1B1 X 1B2 X

410

6 -0.018759 ( 5, 6) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 A 2B2 B

411

7 -0.018759 ( 6, 5) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 B 2B2 A

412

8 0.018141 ( 9, 9) 2A1 X 3A1 X 4A1 X 1B1 X

413

9 -0.016772 ( 4, 5) 2A1 A 3A1 B 4A1 X 1B1 X 1B2 X

414

10 -0.016772 ( 5, 4) 2A1 B 3A1 A 4A1 X 1B1 X 1B2 X

415

11 0.015764 ( 10, 10) 2A1 X 1B1 X 1B2 X 2B2 X

416

12 0.015464 ( 3, 7) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 A 2B2 B

417

13 0.015464 ( 7, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 B 2B2 A

418

14 0.014888 ( 5, 5) 3A1 X 4A1 X 1B1 X 1B2 X

419

15 -0.013447 ( 9, 10) 2A1 X 3A1 A 4A1 A 1B1 X 1B2 B 2B2 B

420

16 -0.013447 ( 10, 9) 2A1 X 3A1 B 4A1 B 1B1 X 1B2 A 2B2 A

421

17 0.012904 ( 3, 4) 2A1 X 3A1 A 4A1 B 1B1 X 1B2 X

422

18 0.012904 ( 4, 3) 2A1 X 3A1 B 4A1 A 1B1 X 1B2 X

423

19 -0.011681 ( 3, 8) 2A1 A 3A1 X 4A1 B 1B1 X 1B2 A 2B2 B

424

20 -0.011681 ( 8, 3) 2A1 B 3A1 X 4A1 A 1B1 X 1B2 B 2B2 A

425

426

427

428

429

Total Time (s) %Time %Relative

430

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

431

432

Write 0.000140

433

Sigma1 0.000000

434

Sigma2 0.000060

435

Sigma3 0.000179

436

S1 Thread 0.000000

437

S2 Thread 0.000000

438

S3 Thread 0.000000

439

440

441

"A good bug is a dead bug"

442

443

- Starship Troopers

444

445

"I didn't write FORTRAN. That's the problem."

446

447

- Edward Valeev

448

449

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

450

tstop called on aurelius.chemistry.gatech.edu

451

Tue May 24 17:19:58 2005

452

453

user time = 0.01 seconds = 0.00 minutes

454

system time = 0.01 seconds = 0.00 minutes

455

total time = 0 seconds = 0.00 minutes

456

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

457

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

458

459

Trace of one-pdm = 10.000000000000

460

Trace of two-pdm = 45.000000000000

461

462

D E T C A S: C. David Sherrill, April 27 1998

463

Forming approximate diagonal orbital Hessian (CASSCF)

464

465

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

466

Attempting to use 1 previous converged vectors

467

Iter 0 Root 1 = -76.058984723 Delta_E -2.365E+01 Delta_C 1.529E-01

468

Iter 1 Root 1 = -76.069505661 Delta_E -1.052E-02 Delta_C 3.908E-02

469

Iter 2 Root 1 = -76.070055011 Delta_E -5.494E-04 Delta_C 4.994E-03

470

Iter 3 Root 1 = -76.070067107 Delta_E -1.210E-05 Delta_C 1.017E-03

471

Iter 4 Root 1 = -76.070067571 Delta_E -4.641E-07 Delta_C 2.302E-04 c

472

473

ROOT 1 ECI = -76.0700675712727

474

475

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

476

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

477

478

Trace of one-pdm = 10.000000000000

479

Trace of two-pdm = 45.000000000000

480

481

D E T C A S: C. David Sherrill, April 27 1998

482

483

... calculation continuing ...

484

Forming approximate diagonal orbital Hessian (CASSCF)

485

486

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

487

Attempting to use 1 previous converged vectors

488

Iter 0 Root 1 = -76.072878626 Delta_E -2.366E+01 Delta_C 1.108E-02

489

Iter 1 Root 1 = -76.072938749 Delta_E -6.012E-05 Delta_C 1.918E-03

490

Iter 2 Root 1 = -76.072940180 Delta_E -1.430E-06 Delta_C 4.603E-04 c

491

492

ROOT 1 ECI = -76.0729401795225

493

494

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

495

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

496

497

Trace of one-pdm = 10.000000000000

498

Trace of two-pdm = 45.000000000000

499

500

D E T C A S: C. David Sherrill, April 27 1998

501

502

... calculation continuing ...

503

Forming approximate diagonal orbital Hessian (CASSCF)

504

505

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

506

Attempting to use 1 previous converged vectors

507

Iter 0 Root 1 = -76.073541057 Delta_E -2.366E+01 Delta_C 5.397E-03

508

Iter 1 Root 1 = -76.073554732 Delta_E -1.367E-05 Delta_C 2.143E-03

509

Iter 2 Root 1 = -76.073556896 Delta_E -2.164E-06 Delta_C 3.868E-04

510

Iter 3 Root 1 = -76.073556955 Delta_E -5.994E-08 Delta_C 1.014E-04 c

511

512

ROOT 1 ECI = -76.0735569554951

513

514

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

515

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

516

517

Trace of one-pdm = 10.000000000000

518

Trace of two-pdm = 45.000000000000

519

520

D E T C A S: C. David Sherrill, April 27 1998

521

522

... calculation continuing ...

523

Forming approximate diagonal orbital Hessian (CASSCF)

524

525

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

526

Attempting to use 1 previous converged vectors

527

Iter 0 Root 1 = -76.073729242 Delta_E -2.366E+01 Delta_C 3.179E-03

528

Iter 1 Root 1 = -76.073734672 Delta_E -5.430E-06 Delta_C 1.218E-03

529

Iter 2 Root 1 = -76.073735356 Delta_E -6.838E-07 Delta_C 3.198E-04

530

Iter 3 Root 1 = -76.073735397 Delta_E -4.091E-08 Delta_C 8.202E-05 c

531

532

ROOT 1 ECI = -76.0737353966681

533

534

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

535

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

536

537

Trace of one-pdm = 10.000000000000

538

Trace of two-pdm = 45.000000000000

539

540

D E T C A S: C. David Sherrill, April 27 1998

541

542

... calculation continuing ...

543

Forming approximate diagonal orbital Hessian (CASSCF)

544

545

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

546

Attempting to use 1 previous converged vectors

547

Iter 0 Root 1 = -76.073815003 Delta_E -2.367E+01 Delta_C 3.918E-03

548

Iter 1 Root 1 = -76.073824403 Delta_E -9.400E-06 Delta_C 1.517E-03

549

Iter 2 Root 1 = -76.073825442 Delta_E -1.039E-06 Delta_C 4.525E-04

550

Iter 3 Root 1 = -76.073825525 Delta_E -8.311E-08 Delta_C 1.221E-04

551

Iter 4 Root 1 = -76.073825530 Delta_E -5.206E-09 Delta_C 2.031E-05 c

552

553

ROOT 1 ECI = -76.0738255304259

554

555

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

556

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

557

558

Trace of one-pdm = 10.000000000000

559

Trace of two-pdm = 45.000000000000

560

561

D E T C A S: C. David Sherrill, April 27 1998

562

563

... calculation continuing ...

564

Forming approximate diagonal orbital Hessian (CASSCF)

565

566

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

567

Attempting to use 1 previous converged vectors

568

Iter 0 Root 1 = -76.073835390 Delta_E -2.368E+01 Delta_C 6.159E-04

569

Iter 1 Root 1 = -76.073835677 Delta_E -2.874E-07 Delta_C 1.648E-04

570

Iter 2 Root 1 = -76.073835689 Delta_E -1.154E-08 Delta_C 4.254E-05 c

571

572

ROOT 1 ECI = -76.0738356887860

573

574

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

575

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

576

577

Trace of one-pdm = 10.000000000000

578

Trace of two-pdm = 45.000000000000

579

580

D E T C A S: C. David Sherrill, April 27 1998

581

582

... calculation continuing ...

583

Forming approximate diagonal orbital Hessian (CASSCF)

584

585

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

586

Attempting to use 1 previous converged vectors

587

Iter 0 Root 1 = -76.073845746 Delta_E -2.369E+01 Delta_C 9.433E-04

588

Iter 1 Root 1 = -76.073846624 Delta_E -8.780E-07 Delta_C 3.730E-04

589

Iter 2 Root 1 = -76.073846680 Delta_E -5.605E-08 Delta_C 1.271E-04

590

Iter 3 Root 1 = -76.073846686 Delta_E -6.239E-09 Delta_C 3.381E-05 c

591

592

ROOT 1 ECI = -76.0738466864232

593

594

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

595

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

596

597

Trace of one-pdm = 10.000000000000

598

Trace of two-pdm = 45.000000000000

599

600

D E T C A S: C. David Sherrill, April 27 1998

601

602

... calculation continuing ...

603

Forming approximate diagonal orbital Hessian (CASSCF)

604

605

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

606

Attempting to use 1 previous converged vectors

607

Iter 0 Root 1 = -76.073858369 Delta_E -2.374E+01 Delta_C 1.454E-03

608

Iter 1 Root 1 = -76.073860402 Delta_E -2.033E-06 Delta_C 4.299E-04

609

Iter 2 Root 1 = -76.073860482 Delta_E -8.049E-08 Delta_C 1.181E-04

610

Iter 3 Root 1 = -76.073860487 Delta_E -4.878E-09 Delta_C 3.653E-05

611

Iter 4 Root 1 = -76.073860488 Delta_E -5.199E-10 Delta_C 7.308E-06 c

612

613

ROOT 1 ECI = -76.0738604878918

614

615

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

616

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

617

618

Trace of one-pdm = 10.000000000000

619

Trace of two-pdm = 45.000000000000

620

621

D E T C A S: C. David Sherrill, April 27 1998

622

623

... calculation continuing ...

624

Forming approximate diagonal orbital Hessian (CASSCF)

625

626

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

627

Attempting to use 1 previous converged vectors

628

Iter 0 Root 1 = -76.073864039 Delta_E -2.377E+01 Delta_C 7.739E-04

629

Iter 1 Root 1 = -76.073864345 Delta_E -3.064E-07 Delta_C 1.850E-04

630

Iter 2 Root 1 = -76.073864358 Delta_E -1.323E-08 Delta_C 5.432E-05

631

Iter 3 Root 1 = -76.073864359 Delta_E -1.183E-09 Delta_C 1.389E-05 c

632

633

ROOT 1 ECI = -76.0738643594845

634

635

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

636

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

637

638

Trace of one-pdm = 10.000000000000

639

Trace of two-pdm = 45.000000000000

640

641

D E T C A S: C. David Sherrill, April 27 1998

642

643

... calculation continuing ...

644

Forming approximate diagonal orbital Hessian (CASSCF)

645

646

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

647

Attempting to use 1 previous converged vectors

648

Iter 0 Root 1 = -76.073864813 Delta_E -2.379E+01 Delta_C 2.461E-04

649

Iter 1 Root 1 = -76.073864841 Delta_E -2.801E-08 Delta_C 4.689E-05

650

Iter 2 Root 1 = -76.073864842 Delta_E -8.765E-10 Delta_C 1.200E-05

651

Iter 3 Root 1 = -76.073864842 Delta_E -5.165E-11 Delta_C 3.972E-06 c

652

653

ROOT 1 ECI = -76.0738648415862

654

655

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

656

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

657

658

Trace of one-pdm = 10.000000000000

659

Trace of two-pdm = 45.000000000000

660

661

D E T C A S: C. David Sherrill, April 27 1998

662

663

... calculation continuing ...

664

Forming approximate diagonal orbital Hessian (CASSCF)

665

Warning: diis matrix near-singular

666

Determinant is -1.248E-20

667

668

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

669

Attempting to use 1 previous converged vectors

670

Iter 0 Root 1 = -76.073864796 Delta_E -2.379E+01 Delta_C 4.272E-04

671

Iter 1 Root 1 = -76.073864983 Delta_E -1.866E-07 Delta_C 1.270E-04

672

Iter 2 Root 1 = -76.073864989 Delta_E -6.039E-09 Delta_C 4.579E-05

673

Iter 3 Root 1 = -76.073864990 Delta_E -7.676E-10 Delta_C 1.255E-05

674

Iter 4 Root 1 = -76.073864990 Delta_E -5.999E-11 Delta_C 2.221E-06 c

675

676

ROOT 1 ECI = -76.0738649898576

677

678

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

679

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

680

681

Trace of one-pdm = 10.000000000000

682

Trace of two-pdm = 45.000000000000

683

684

D E T C A S: C. David Sherrill, April 27 1998

685

686

... calculation continuing ...

687

Forming approximate diagonal orbital Hessian (CASSCF)

688

Warning: diis matrix near-singular

689

Determinant is -1.321E-18

690

691

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

692

Attempting to use 1 previous converged vectors

693

Iter 0 Root 1 = -76.073864998 Delta_E -2.379E+01 Delta_C 6.137E-05

694

Iter 1 Root 1 = -76.073865001 Delta_E -3.243E-09 Delta_C 2.162E-05

695

Iter 2 Root 1 = -76.073865001 Delta_E -1.701E-10 Delta_C 4.004E-06

696

Iter 3 Root 1 = -76.073865001 Delta_E -5.322E-12 Delta_C 1.450E-06

697

Iter 4 Root 1 = -76.073865001 Delta_E -7.319E-13 Delta_C 2.867E-07 c

698

699

ROOT 1 ECI = -76.0738650010805

700

701

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

702

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

703

704

Trace of one-pdm = 10.000000000000

705

Trace of two-pdm = 45.000000000000

706

707

D E T C A S: C. David Sherrill, April 27 1998

708

709

... calculation continuing ...

710

Forming approximate diagonal orbital Hessian (CASSCF)

711

Warning: diis matrix near-singular

712

Determinant is -4.044E-18

713

714

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

715

Attempting to use 1 previous converged vectors

716

Iter 0 Root 1 = -76.073865001 Delta_E -2.379E+01 Delta_C 5.995E-05

717

Iter 1 Root 1 = -76.073865005 Delta_E -3.357E-09 Delta_C 2.421E-05

718

Iter 2 Root 1 = -76.073865005 Delta_E -2.219E-10 Delta_C 7.124E-06

719

Iter 3 Root 1 = -76.073865005 Delta_E -2.023E-11 Delta_C 1.931E-06

720

Iter 4 Root 1 = -76.073865005 Delta_E -1.286E-12 Delta_C 3.314E-07

721

Iter 5 Root 1 = -76.073865005 Delta_E -3.908E-14 Delta_C 4.841E-08 c

722

723

ROOT 1 ECI = -76.0738650049049

724

725

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

726

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

727

728

Trace of one-pdm = 10.000000000000

729

Trace of two-pdm = 45.000000000000

730

731

D E T C A S: C. David Sherrill, April 27 1998

732

733

... calculation continuing ...

734

Forming approximate diagonal orbital Hessian (CASSCF)

735

Warning: diis matrix near-singular

736

Determinant is -2.747E-18

737

738

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

739

Attempting to use 1 previous converged vectors

740

Iter 0 Root 1 = -76.073865005 Delta_E -2.379E+01 Delta_C 4.554E-05

741

Iter 1 Root 1 = -76.073865006 Delta_E -1.788E-09 Delta_C 1.749E-05

742

Iter 2 Root 1 = -76.073865006 Delta_E -1.052E-10 Delta_C 5.123E-06

743

Iter 3 Root 1 = -76.073865006 Delta_E -1.017E-11 Delta_C 1.115E-06

744

Iter 4 Root 1 = -76.073865006 Delta_E -4.228E-13 Delta_C 2.187E-07

745

Iter 5 Root 1 = -76.073865006 Delta_E -1.421E-14 Delta_C 3.036E-08 c

746

747

ROOT 1 ECI = -76.0738650064346

748

749

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

750

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

751

752

Trace of one-pdm = 10.000000000000

753

Trace of two-pdm = 45.000000000000

754

755

D E T C A S: C. David Sherrill, April 27 1998

756

757

... calculation continuing ...

758

Forming approximate diagonal orbital Hessian (CASSCF)

759

Warning: diis matrix near-singular

760

Determinant is -1.808E-20

761

762

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

763

Attempting to use 1 previous converged vectors

764

Iter 0 Root 1 = -76.073865005 Delta_E -2.379E+01 Delta_C 4.086E-05

765

Iter 1 Root 1 = -76.073865007 Delta_E -1.461E-09 Delta_C 1.607E-05

766

Iter 2 Root 1 = -76.073865007 Delta_E -9.080E-11 Delta_C 4.840E-06

767

Iter 3 Root 1 = -76.073865007 Delta_E -9.074E-12 Delta_C 1.054E-06

768

Iter 4 Root 1 = -76.073865007 Delta_E -3.730E-13 Delta_C 2.016E-07

769

Iter 5 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 2.861E-08 c

770

771

ROOT 1 ECI = -76.0738650069021

772

773

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

774

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

775

776

Trace of one-pdm = 10.000000000000

777

Trace of two-pdm = 45.000000000000

778

779

D E T C A S: C. David Sherrill, April 27 1998

780

781

... calculation continuing ...

782

Forming approximate diagonal orbital Hessian (CASSCF)

783

Warning: diis matrix near-singular

784

Determinant is -2.009E-21

785

786

D E T C I : C. David Sherrill and Matt L. Leininger, 18 June 1999

787

Attempting to use 1 previous converged vectors

788

Iter 0 Root 1 = -76.073865007 Delta_E -2.379E+01 Delta_C 1.724E-06

789

Iter 1 Root 1 = -76.073865007 Delta_E -2.206E-12 Delta_C 6.660E-07

790

Iter 2 Root 1 = -76.073865007 Delta_E -1.457E-13 Delta_C 2.110E-07

791

Iter 3 Root 1 = -76.073865007 Delta_E -1.421E-14 Delta_C 3.298E-08 c

792

793

ROOT 1 ECI = -76.0738650069036

794

795

CLAG: PROGRAM TO FORM LAGRANGIAN AND CALCULATE CI ENERGY

796

WRITTEN BY DAVID SHERRILL, BRIAN HOFFMAN, AND MATT LEININGER

681

797

682

798

Trace of one-pdm = 10.000000000000

683

799

Trace of two-pdm = 45.000000000000

685

801

D E T C A S: C. David Sherrill, April 27 1998

686

802

687

803

*** Calculation Converged ***

804

Forming approximate diagonal orbital Hessian (CASSCF)

688

805

689

806

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

690

807

ORBITALS CONVERGED

691

808

809

Final CASSCF Energy = -76.073865006902

810

692

811

DETCAS MANAGER EXITING

693

812

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

694

813

695

814

696

815

697

816

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

698

tstop called on cicero.chemistry.gatech.edu

699

Wed Nov 21 16:57:25 2001

817

tstop called on aurelius.chemistry.gatech.edu

818

Tue May 24 17:20:28 2005

700

819

701

user time = 0.01 seconds

702

system time = 0.03 seconds

703

total time = 20 seconds

820

user time = 0.01 seconds = 0.00 minutes

821

system time = 0.02 seconds = 0.00 minutes

822

total time = 32 seconds = 0.53 minutes

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