Working directory : /state/partition1/1203741/molpro.2qc353Q74w/ Global scratch directory : /state/partition1/1203741/molpro.2qc353Q74w/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1203741/molpro.2qc353Q74w/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 2A',3A',4A' calculation includ memory,2000,m file,2,acrolein_sa4cas6_avtz_3ap.wfu GEOMTYP=xyz BOHR GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C -1.11645072 -0.68348783 0.00000000 C 1.20647847 0.83714564 0.00000000 C 3.46831059 -0.28872636 0.00000000 O -3.23666415 0.19187203 0.00000000 H -0.80613858 -2.74747338 0.00000000 H 0.98699813 2.86613511 0.00000000 H 5.20930864 0.77443560 0.00000000 H 3.60951559 -2.33000749 0.00000000} BASIS=AVTZ INT {MULTI occ,14,4 closed,12,0 wf,30,1,0 wf,30,1,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,1,2} {RS3,shift=0.3 wf,30,1,2 state,1,2} {RS3,shift=0.3 wf,30,1,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,2 state,1,3} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * acrolein, CASPT3(6,6)/aug-cc-pVTZ 1A' and triplet 2A',3A',4A' calculat 64 bit serial version DATE: 12-Mar-22 TIME: 23:13:30 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 acrolein_sa4cas6_avtz_3ap.wfu assigned. Implementation=df Size= 19.41 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 30.00000000 _PROGRAM = MULTI _DMX(1:4) = 1.12058845 1.04687517 0.51618561 1.18941888 _DMY(1:4) = -0.30180320 -0.18703508 -0.17746398 2.91100698 _DMZ(2:4) = 0.00000000 0.00000000 0.00000000 _DMX_SCF = 1.47962598 _DMY_SCF = -0.34555898 _DMZ_SCF = 0.00000000 _HOMO = 2.20000000 _EHOMO = -0.40189805 _LUMO = 14.10000000 _ELUMO = 0.02442381 _ENERGU = -191.23399815 _ENERGY(1:4) = -190.88771130 -190.74482295 -190.67131728 -190.62581622 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -190.73241694 _ENUC = 103.18865130 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -191.18550697 _VERSION = 0.20190010D+07 _DATE = 11-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ACROLEIN/molpro.xml _PGROUP = Cs _TIME = 22:06:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -9.07416860 -9.07416860 -9.07416860 -9.07416860 _DMY_CC(1:4) = 0.51696516 0.51696516 0.51696516 0.51696516 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 4.45640062 4.45640062 4.45640062 4.45640062 _DMY_NUC(1:4) = -0.71234522 -0.71234522 -0.71234522 -0.71234522 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 30.90 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -1.116450720 -0.683487830 0.000000000 2 C 6.00 1.206478470 0.837145640 0.000000000 3 C 6.00 3.468310590 -0.288726360 0.000000000 4 O 8.00 -3.236664150 0.191872030 0.000000000 5 H 1.00 -0.806138580 -2.747473380 0.000000000 6 H 1.00 0.986998130 2.866135110 0.000000000 7 H 1.00 5.209308640 0.774435600 0.000000000 8 H 1.00 3.609515590 -2.330007490 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.776387252 1-4 2.293809032 1-5 2.087182305 2-3 2.526553443 2-6 2.040825786 ( 1.469200862) ( 1.213831466) ( 1.104489311) ( 1.336994504) ( 1.079958497) 3-7 2.039947932 3-8 2.046159208 ( 1.079493957) ( 1.082780823) Bond angles 1-2-3 120.32774094 1-2-6 117.03571102 2-1-4 124.35651215 2-1-5 114.65936093 2-3-7 122.12641805 2-3-8 120.41985516 3-2-6 122.63654804 4-1-5 120.98412691 7-3-8 117.45372679 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 332 NUMBER OF CONTRACTIONS: 276 ( 184A' + 92A" ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A' + 0A" ) NUMBER OF VALENCE ORBITALS: 20 ( 16A' + 4A" ) NUCLEAR REPULSION ENERGY 103.18865130 Eigenvalues of metric 1 0.756E-05 0.118E-04 0.202E-04 0.287E-04 0.292E-04 0.359E-04 0.768E-04 0.824E-04 2 0.902E-03 0.119E-02 0.258E-02 0.282E-02 0.446E-02 0.460E-02 0.532E-02 0.698E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1909.195 MB (compressed) written to integral file ( 57.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 372436171. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 415754931. AND WROTE 361247099. INTEGRALS IN 1048 RECORDS. CPU TIME: 4.42 SEC, REAL TIME: 6.52 SEC SORT2 READ 361247099. AND WROTE 372436171. INTEGRALS IN 7283 RECORDS. CPU TIME: 3.75 SEC, REAL TIME: 4.94 SEC FILE SIZES: FILE 1: 1941.4 MBYTE, FILE 4: 4395.7 MBYTE, TOTAL: 6337.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1714.30 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 24.62 24.49 0.02 REAL TIME * 29.73 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 12 ( 12 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 3 Number of CSFs: 93 (113 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 2756 ( 24 closed/active, 2040 closed/virtual, 0 active/active, 692 active/virtual ) Total number of variables: 3303 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 5 4 0 -190.73241694 -190.73241694 -0.00000000 0.00000000 0.00000000 0.00000000 0.11E-08 5.16 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-10) Final energy: -190.73241694 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99833 2.1 2.00000 0.00000 1 1 s 1.00065 3.1 2.00000 0.00000 2 1 s 0.99345 4.1 2.00000 0.00000 3 1 s 0.99357 5.1 2.00000 0.00000 1 2 s 0.41485 4 2 s 0.82365 6.1 2.00000 0.00000 1 2 s 0.25165 2 2 s 0.64795 3 2 s 0.54309 7.1 2.00000 0.00000 1 2 s -0.54540 2 1 px 0.33410 3 2 s 0.52060 4 2 s 0.32125 5 1 s -0.26278 7 1 s 0.29540 8.1 2.00000 0.00000 1 2 s -0.32272 1 1 py 0.30227 2 2 s 0.42088 3 2 s -0.27868 5 1 s -0.40104 6 1 s 0.41264 8 1 s -0.30049 9.1 2.00000 0.00000 1 1 px -0.41280 1 1 py 0.27726 2 1 py 0.25359 4 2 s -0.26375 4 1 px 0.61557 5 1 s -0.27282 7 1 s 0.27486 10.1 2.00000 0.00000 1 1 py 0.46351 2 1 px -0.40776 3 1 py -0.41007 5 1 s -0.39927 8 1 s 0.43029 11.1 2.00000 0.00000 2 1 px 0.38580 2 1 py -0.32809 3 1 px -0.59417 4 1 px 0.29267 5 1 s -0.25235 6 1 s -0.31772 7 1 s -0.50816 12.1 2.00000 0.00000 2 1 py -0.41618 3 1 py 0.49917 6 1 s -0.50986 6 3 s 0.26065 7 1 s 0.42670 8 1 s -0.54469 8 3 s 0.26357 13.1 1.00000 0.00000 4 1 px 0.33870 4 1 py 0.83691 5 1 s 0.32301 6 3 s 0.30418 14.1 1.00000 0.00000 1 4 s -0.32697 1 5 s -1.24294 1 3 py 0.54278 1 4 py 0.33209 2 5 s 0.89360 2 4 py -0.62622 2 3 d2+ -0.32937 3 5 s -1.26430 5 3 s 0.73941 5 4 s 1.51036 6 3 s -0.45730 6 4 s 0.42993 7 3 s 0.66249 1.2 1.00000 0.00000 1 1 pz 0.45990 2 1 pz 0.43108 3 1 pz 0.32930 4 1 pz 0.46580 2.2 1.00000 0.00000 2 1 pz 0.42688 3 1 pz 0.44497 4 1 pz -0.61402 3.2 1.00000 0.00000 1 1 pz -0.49806 2 1 pz -0.36264 3 1 pz 0.61600 4 1 pz 0.50815 4.2 1.00000 0.00000 1 1 pz 0.67554 2 1 pz -0.68721 3 1 pz 0.44221 4 1 pz -0.50482 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 2200 0.94019984 20 2020 -0.16581801 20 2ba0 -0.10811247 20 2ab0 0.10811247 20 baab -0.10423575 20 abba -0.10423575 20 0220 -0.09384151 20 abab 0.08348075 20 baba 0.08348075 20 0202 -0.07399017 20 2002 -0.07219117 Energy: -190.88771130 CI Coefficients of symmetry 1 (Triplet) ======================================= aa 2200 0.00537955 -0.00596633 0.94546191 20 2aa0 0.87468303 -0.26751013 -0.00629774 20 a2a0 0.20874885 0.74369261 0.00419323 20 2a0a 0.19703167 0.54174737 0.00047393 20 a20a 0.30161032 -0.10449626 -0.00200482 aa 2ba0 -0.00102481 -0.00007626 0.17154468 20 aa20 -0.13233884 0.01014004 0.00148124 aa 2ab0 -0.00230794 0.00127201 -0.13078621 20 0a2a -0.05480763 -0.12534896 -0.00015485 20 20aa -0.03727820 0.12494479 0.00133160 20 a0a2 -0.03053857 -0.12229586 -0.00050721 20 a02a -0.11781022 0.04389806 0.00089461 20 0aa2 -0.10228348 0.02685064 0.00084553 aa 2020 -0.00146061 0.00079134 -0.09344253 aa 0220 -0.00039564 0.00022298 -0.09134129 20 abaa -0.09079960 -0.05099552 0.00083149 20 aaab 0.04727329 0.08573371 0.00001256 20 aaba 0.02629586 -0.08015281 -0.00101788 aa 2b0a -0.00044748 -0.00053619 -0.07460241 aa baab -0.00093099 0.00030134 -0.05844383 aa ba20 -0.00047643 0.00049717 -0.05826624 aa 0202 -0.00054459 0.00043674 -0.05825872 aa ab20 0.00065077 0.00018713 0.05785035 aa 2a0b 0.00055882 -0.00101607 0.05750979 aa abba -0.00058398 0.00064360 -0.05604305 20 02aa 0.00645269 -0.05522632 -0.00062221 Energy: -190.74482295 -190.67131728 -190.62581622 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -190.887711301449 Nuclear energy 103.18865130 Kinetic energy 191.01198221 One electron energy -463.63827910 Two electron energy 169.56191650 Virial ratio 1.99934941 !MCSCF STATE 1.1 Singlet Dipole moment 1.12058845 -0.30180320 0.00000000 Dipole moment /Debye 2.84806520 -0.76705698 0.00000000 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -190.744822950765 Nuclear energy 103.18865130 Kinetic energy 191.30576038 One electron energy -463.44518291 Two electron energy 169.51170866 Virial ratio 1.99706785 !MCSCF STATE 1.1 Triplet Dipole moment 1.04687517 -0.18703508 0.00000000 Dipole moment /Debye 2.66071699 -0.47536461 0.00000000 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -190.671317282417 Nuclear energy 103.18865130 Kinetic energy 191.48564865 One electron energy -463.31806910 Two electron energy 169.45810052 Virial ratio 1.99574730 !MCSCF STATE 2.1 Triplet Dipole moment 0.51618561 -0.17746398 0.00000000 Dipole moment /Debye 1.31192702 -0.45103891 0.00000000 Results for state 3.1 Triplet ============================= !MCSCF STATE 3.1 Triplet Energy -190.625816220503 Nuclear energy 103.18865130 Kinetic energy 189.57075771 One electron energy -457.91854391 Two electron energy 164.10407639 Virial ratio 2.00556551 !MCSCF STATE 3.1 Triplet Dipole moment 1.18941887 2.91100698 0.00000000 Dipole moment /Debye 3.02300321 7.39855713 0.00000000 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMX|1.1 Singlet> 1.120588451694 au = 2.848065197058 Debye !MCSCF expec <1.1 Triplet|DMX|1.1 Triplet> 1.046875169583 au = 2.660716993509 Debye !MCSCF expec <2.1 Triplet|DMX|2.1 Triplet> 0.516185610511 au = 1.311927023962 Debye !MCSCF expec <3.1 Triplet|DMX|3.1 Triplet> 1.189418870975 au = 3.023003214093 Debye !MCSCF expec <1.1 Singlet|DMY|1.1 Singlet> -0.301803202165 au = -0.767056982558 Debye !MCSCF expec <1.1 Triplet|DMY|1.1 Triplet> -0.187035076852 au = -0.475364610626 Debye !MCSCF expec <2.1 Triplet|DMY|2.1 Triplet> -0.177463981841 au = -0.451038906966 Debye !MCSCF expec <3.1 Triplet|DMY|3.1 Triplet> 2.911006982819 au = 7.398557127393 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.64910 4 1 s 0.99833 2.1 2.00000 -11.34151 1 1 s 1.00065 3.1 2.00000 -11.26533 2 1 s 0.99345 4.1 2.00000 -11.25846 3 1 s 0.99357 5.1 2.00000 -1.45962 1 2 s 0.41485 4 2 s 0.82365 6.1 2.00000 -1.09743 1 2 s 0.25165 2 2 s 0.64795 3 2 s 0.54309 7.1 2.00000 -0.90360 1 2 s -0.54540 2 1 px 0.33410 3 2 s 0.52060 4 2 s 0.32125 5 1 s -0.26278 7 1 s 0.29540 8.1 2.00000 -0.80448 1 2 s -0.32272 1 1 py 0.30227 2 2 s 0.42088 3 2 s -0.27868 5 1 s -0.40104 6 1 s 0.41264 8 1 s -0.30049 9.1 2.00000 -0.71848 1 1 px -0.41280 1 1 py 0.27726 2 1 py 0.25359 4 2 s -0.26375 4 1 px 0.61557 5 1 s -0.27282 7 1 s 0.27486 10.1 2.00000 -0.67051 1 1 py 0.46351 2 1 px -0.40776 3 1 py -0.41007 5 1 s -0.39927 8 1 s 0.43029 11.1 2.00000 -0.62655 2 1 px 0.38580 2 1 py -0.32809 3 1 px -0.59417 4 1 px 0.29267 5 1 s -0.25235 6 1 s -0.31772 7 1 s -0.50816 12.1 2.00000 -0.56061 2 1 py -0.41618 3 1 py 0.49917 6 1 s -0.50986 6 3 s 0.26065 7 1 s 0.42670 8 1 s -0.54469 8 3 s 0.26357 13.1 1.74933 -0.45706 4 1 px 0.33860 4 1 py 0.83723 5 1 s 0.32322 6 3 s 0.30673 14.1 0.25032 0.04261 1 4 s -0.32732 1 5 s -1.24313 1 3 py 0.54175 1 4 py 0.33188 2 5 s 0.89404 2 4 py -0.62623 2 3 d2+ -0.32837 3 5 s -1.26427 5 3 s 0.73904 5 4 s 1.51029 6 3 s -0.45560 6 4 s 0.42996 7 3 s 0.66126 1.2 1.72724 -0.54495 1 1 pz 0.49531 4 1 pz 0.70645 2.2 1.63393 -0.36626 2 1 pz 0.57653 3 1 pz 0.53400 4 1 pz -0.35940 3.2 0.46711 0.00879 1 1 pz -0.53283 2 1 pz -0.32781 3 1 pz 0.60973 4 1 pz 0.50396 4.2 0.17207 0.21996 1 1 pz 0.66333 2 1 pz -0.70148 3 1 pz 0.46219 4 1 pz -0.47417 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 20 2200 0.93068589 20 2020 -0.14087098 20 2ab0 0.12041423 20 2ba0 -0.12041423 20 0220 -0.11049668 20 20ba 0.08446937 20 20ab -0.08446937 20 02ab 0.07934336 20 02ba -0.07934336 20 a2b0 -0.07897936 20 b2a0 0.07897936 20 2002 -0.07886278 20 0202 -0.06467413 20 abba -0.05569208 20 baab -0.05569208 20 a20b 0.05531521 20 b20a -0.05531521 Energy: -190.88771130 CI Coefficients of symmetry 1 (Triplet) ======================================= aa 2200 0.00542496 -0.00601701 0.95610941 20 2aa0 0.86091804 0.07040661 -0.00393165 20 a2a0 -0.21184428 0.79573824 0.00680001 20 2a0a 0.34042819 0.43984390 -0.00056317 20 a20a 0.17127971 -0.30301636 -0.00183321 20 aa20 -0.14761971 -0.01657594 0.00138115 aa 2020 -0.00168818 0.00080337 -0.14052276 20 20aa 0.02944943 0.13840465 0.00065292 20 a0a2 0.02331731 -0.12281778 -0.00090169 aa 2ba0 -0.00143650 -0.00013281 0.11672973 20 0a2a -0.10143599 -0.09305678 0.00024311 20 0aa2 -0.09949360 -0.02434197 0.00053032 20 aaab 0.05172473 0.09384060 0.00010250 20 abaa -0.09121723 0.04225397 0.00148286 20 a02a -0.07620115 0.09032146 0.00081867 aa b2a0 -0.00017428 -0.00060124 -0.08726594 aa 2ab0 -0.00224861 0.00045322 -0.07973572 20 aaba 0.04787350 -0.07877341 -0.00117805 aa 2002 -0.00034233 0.00031764 -0.06911549 aa a2b0 0.00025585 -0.00157966 0.06865079 20 02aa -0.04894872 -0.06474416 -0.00002312 aa b20a -0.00004247 0.00036088 0.05802218 aa 20ab -0.00041570 0.00040335 -0.05761336 20 baaa -0.00838101 -0.05732116 -0.00040731 aa 20ba 0.00059482 -0.00014995 0.05553984 20 aa02 0.05412902 0.00562043 -0.00067946 aa 0220 -0.00018326 0.00025809 -0.05163389 Energy: -190.74482295 -190.67131728 -190.62581622 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 33.97 9.35 24.49 0.02 REAL TIME * 39.91 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 4389 conf 8575 CSFs N-1 el internal: 5790 conf 18914 CSFs N-2 el internal: 3870 conf 19410 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.62 sec, npass= 1 Memory used: 4.68 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.88771130 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 18914 Number of internal configurations: 4335 Number of singly external configurations: 2432444 Number of doubly external configurations: 3323958 Total number of contracted configurations: 5760737 Total number of uncontracted configurations: 350384919 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.48D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -15.60090692 Zeroth-order total energy: -116.35531125 First-order energy: -74.53240005 Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 366626 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.04262340 -0.01278702 -190.90049832 -0.01278702 -0.62133960 0.43D-01 0.12D+00 6.38 2 1 1 1.16018188 -0.66182725 -191.54953855 -0.64904023 0.00313475 0.32D-03 0.19D-03 11.29 3 1 1 1.15680420 -0.66188833 -191.54959963 -0.00006108 -0.00070540 0.65D-05 0.17D-05 16.20 4 1 1 1.15698032 -0.66195475 -191.54966605 -0.00006642 0.00006219 0.17D-06 0.45D-07 21.08 5 1 1 1.15697071 -0.66195217 -191.54966347 0.00000259 -0.00001060 0.54D-08 0.12D-08 25.97 6 1 1 1.15697197 -0.66195256 -191.54966386 -0.00000039 0.00000144 0.19D-09 0.41D-10 30.85 7 1 1 1.15697187 -0.66195252 -191.54966382 0.00000003 -0.00000025 0.75D-11 0.14D-11 35.72 Energies without level shift correction: 7 1 1 1.15697187 -0.61486096 -191.50257226 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00383051 0.00182785 Space S -0.10525321 0.03974785 Space P -0.50577724 0.11539616 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 4.9% 2.9% P 1.0% 71.0% 2.8% Initialization: 15.5% Other: 1.1% Total CPU: 35.7 seconds ===================================== gnormi= 1.00182785 gnorms= 0.03974785 gnormp= 0.11539616 gnorm= 1.15697187 ecorri= -0.00383051 ecorrs= -0.10525321 ecorrp= -0.50577724 ecorr= -0.66195252 Reference coefficients greater than 0.0500000 ============================================= 22222222202200 0.9306859 22222222202/\0 0.1702917 22222222202020 -0.1408699 222222222020/\ -0.1194578 222222222002/\ 0.1122080 2222222220/2\0 -0.1116934 22222222200220 -0.1104973 2222222220/\/\ 0.0888322 22222222202002 -0.0788629 2222222220/20\ 0.0782281 22222222200202 -0.0646741 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00182785 -0.00383051 0.65370480 Singles 0.03974785 -0.10525324 -0.22662892 Pairs 0.11539616 -0.50577726 -1.08902840 Total 1.15697187 -0.61486101 -0.66195252 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.88771130 Nuclear energy 103.18865130 Kinetic energy 191.19172245 One electron energy -462.94448295 Two electron energy 168.20616783 Virial quotient -1.00187216 Correlation energy -0.66195252 !RSPT2 STATE 1.1 Energy -191.549663824495 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 1.06824466 -0.26216453 0.00000000 Dipole moment /Debye 2.71502927 -0.66631213 0.00000000 !RSPT expec <1.1|H|1.1> -191.475738146441 Correlation energy -0.68033055 !RSPT3 STATE 1.1 Energy -191.568041854670 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 114.22 80.25 9.35 24.49 0.02 REAL TIME * 122.77 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.45D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -15.12995303 Zeroth-order total energy: -115.88435737 First-order energy: -74.86046558 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.04531106 -0.01359332 -190.75841627 -0.01359332 -0.62307695 0.45D-01 0.12D+00 1.08 2 1 1 1.16634001 -0.66597986 -191.41080281 -0.65238654 0.00221961 0.27D-03 0.20D-03 8.77 3 1 1 1.16308378 -0.66598299 -191.41080594 -0.00000313 -0.00060247 0.62D-05 0.20D-05 16.44 4 1 1 1.16327827 -0.66605298 -191.41087593 -0.00006998 0.00004845 0.16D-06 0.55D-07 24.10 5 1 1 1.16327125 -0.66605112 -191.41087407 0.00000186 -0.00000888 0.68D-08 0.16D-08 31.75 6 1 1 1.16327244 -0.66605149 -191.41087445 -0.00000038 0.00000115 0.29D-09 0.70D-10 39.39 7 1 1 1.16327245 -0.66605150 -191.41087445 -0.00000000 -0.00000022 0.15D-10 0.32D-11 46.99 Energies without level shift correction: 7 1 1 1.16327245 -0.61706976 -191.36189271 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00302634 0.00151287 Space S -0.10344155 0.04320978 Space P -0.51060187 0.11854979 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 5.0% 4.8% P 0.5% 85.4% 2.0% Initialization: 0.6% Other: 1.0% Total CPU: 47.0 seconds ===================================== gnormi= 1.00151287 gnorms= 0.04320978 gnormp= 0.11854979 gnorm= 1.16327245 ecorri= -0.00302634 ecorrs= -0.10344155 ecorrp= -0.51060187 ecorr= -0.66605150 Reference coefficients greater than 0.0500000 ============================================= 22222222202//0 0.8609180 22222222202/0/ 0.3404281 2222222220/2/0 -0.2118447 2222222220/20/ 0.1712799 2222222220//20 -0.1476196 22222222200/2/ -0.1014359 22222222200//2 -0.0994935 2222222220//\/ 0.0797497 2222222220/02/ -0.0762011 2222222220///\ 0.0597265 2222222220/\// -0.0585740 2222222220//02 0.0541288 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00151287 -0.00302634 0.65951840 Singles 0.04320978 -0.10344157 -0.22330508 Pairs 0.11854979 -0.51060189 -1.10226482 Total 1.16327245 -0.61706980 -0.66605150 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.74482295 Nuclear energy 103.18865130 Kinetic energy 191.50118322 One electron energy -462.77181592 Two electron energy 168.17229017 Virial quotient -0.99952842 Correlation energy -0.66605150 !RSPT2 STATE 1.1 Energy -191.410874446257 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.98426416 -0.16033744 0.00000000 Dipole moment /Debye 2.50158609 -0.40751042 0.00000000 !RSPT expec <1.1|H|1.1> -191.328938382390 Correlation energy -0.67948542 !RSPT3 STATE 1.1 Energy -191.424308373944 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 223.05 108.82 80.25 9.35 24.49 0.02 REAL TIME * 234.73 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -190.67131728 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.64D-01 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -14.97352396 Zeroth-order total energy: -115.72792829 First-order energy: -74.94338899 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.04347847 -0.01304354 -190.68436082 -0.01304354 -0.61629390 0.43D-01 0.12D+00 1.34 2 1 2 1.16716640 -0.66071204 -191.33202933 -0.64766850 0.00160247 0.21D-03 0.15D-03 8.99 3 1 2 1.16384940 -0.66037979 -191.33169707 0.00033226 -0.00034954 0.38D-05 0.14D-05 16.60 4 1 2 1.16404599 -0.66044480 -191.33176208 -0.00006501 0.00001977 0.78D-07 0.30D-07 24.25 5 1 2 1.16404061 -0.66044328 -191.33176056 0.00000152 -0.00000366 0.32D-08 0.72D-09 31.87 6 1 2 1.16404219 -0.66044376 -191.33176105 -0.00000049 0.00000035 0.99D-10 0.29D-10 39.46 7 1 2 1.16404218 -0.66044376 -191.33176104 0.00000000 -0.00000007 0.52D-11 0.92D-12 47.06 Energies without level shift correction: 7 1 2 1.16404218 -0.61123111 -191.28254839 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00245793 0.00131031 Space S -0.09368337 0.04196485 Space P -0.51508980 0.12076703 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.0% 4.7% P 0.4% 84.9% 2.1% Initialization: 0.6% Other: 1.0% Total CPU: 47.1 seconds ===================================== gnormi= 1.00131031 gnorms= 0.04196485 gnormp= 0.12076703 gnorm= 1.16404218 ecorri= -0.00245793 ecorrs= -0.09368337 ecorrp= -0.51508980 ecorr= -0.66044376 Reference coefficients greater than 0.0500000 ============================================= 2222222220/2/0 0.7957383 22222222202/0/ 0.4398439 2222222220/20/ -0.3030164 222222222020// 0.1384045 2222222220/0/2 -0.1228178 2222222220///\ 0.1083578 22222222200/2/ -0.0930569 2222222220/02/ 0.0903217 2222222220/\// 0.0704101 22222222202//0 0.0704066 222222222002// -0.0647436 2222222220//\/ -0.0581671 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00131031 -0.00245793 0.65513211 Singles 0.04196485 -0.09368338 -0.20245240 Pairs 0.12076703 -0.51508980 -1.11312348 Total 1.16404218 -0.61123112 -0.66044376 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.67131728 Nuclear energy 103.18865130 Kinetic energy 191.68955261 One electron energy -462.64985840 Two electron energy 168.12944606 Virial quotient -0.99813348 Correlation energy -0.66044376 !RSPT2 STATE 2.1 Energy -191.331761043365 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.47124853 -0.14845211 0.00000000 Dipole moment /Debye 1.19771584 -0.37730292 0.00000000 !RSPT expec <2.1|H|2.1> -191.251602705981 Correlation energy -0.67547674 !RSPT3 STATE 2.1 Energy -191.346794017890 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 332.53 109.48 108.82 80.25 9.35 24.49 0.02 REAL TIME * 347.03 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -190.62581622 2 -190.67131728 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.87D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.68D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -18.60004078 Zeroth-order total energy: -119.35444511 First-order energy: -71.27137111 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.05872628 -0.01761788 -190.64343410 -0.01761788 -0.59615915 0.59D-01 0.10D+00 2.10 2 1 3 1.16694262 -0.66671342 -191.29252964 -0.64909554 -0.00220536 0.61D-03 0.16D-03 9.77 3 1 3 1.17302836 -0.67021251 -191.29602873 -0.00349909 -0.00099737 0.21D-04 0.19D-05 17.43 4 1 3 1.17342267 -0.67036334 -191.29617956 -0.00015082 -0.00003921 0.33D-05 0.57D-07 25.06 5 1 3 1.17348516 -0.67038426 -191.29620048 -0.00002092 -0.00002658 0.26D-06 0.18D-07 32.69 6 1 3 1.17349599 -0.67038780 -191.29620402 -0.00000354 -0.00000121 0.73D-07 0.90D-09 40.34 7 1 3 1.17350144 -0.67038946 -191.29620568 -0.00000166 -0.00000177 0.62D-08 0.43D-09 48.00 8 1 3 1.17350283 -0.67038989 -191.29620611 -0.00000043 -0.00000010 0.19D-08 0.24D-10 55.63 9 1 3 1.17350359 -0.67039012 -191.29620634 -0.00000023 -0.00000021 0.17D-09 0.11D-10 63.33 Energies without level shift correction: 9 1 3 1.17350359 -0.61833904 -191.24415526 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00959709 0.00627815 Space S -0.14647139 0.06087567 Space P -0.46227056 0.10634977 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 4.8% 4.7% P 0.4% 84.4% 2.1% Initialization: 0.4% Other: 1.0% Total CPU: 63.3 seconds ===================================== gnormi= 1.00627815 gnorms= 0.06087567 gnormp= 0.10634977 gnorm= 1.17350359 ecorri= -0.00959709 ecorrs= -0.14647139 ecorrp= -0.46227056 ecorr= -0.67039012 Reference coefficients greater than 0.0500000 ============================================= 22222222//2200 0.9561093 22222222//2020 -0.1405230 22222222//2\/0 0.1104121 22222222//2/\0 -0.0920707 22222222///2\0 0.0792735 22222222//\2/0 -0.0788519 22222222//2002 -0.0691152 22222222//20/\ -0.0665263 22222222//\20/ 0.0552690 22222222//0220 -0.0516328 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00627815 -0.00959709 0.64958011 Singles 0.06087567 -0.14647133 -0.31760230 Pairs 0.10634977 -0.46227054 -1.00236793 Total 1.17350359 -0.61833896 -0.67039012 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.62581622 Nuclear energy 103.18865130 Kinetic energy 190.62955893 One electron energy -458.50145274 Two electron energy 164.01659511 Virial quotient -1.00349708 Correlation energy -0.67039012 !RSPT2 STATE 3.1 Energy -191.296206336644 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 1.27706575 2.89195830 0.00000000 Dipole moment /Debye 3.24576476 7.35014339 0.00000000 !RSPT expec <3.1|H|3.1> -191.206963173502 Correlation energy -0.68197807 !RSPT3 STATE 3.1 Energy -191.307794289917 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 457.83 125.30 109.48 108.82 80.25 9.35 24.49 0.02 REAL TIME * 475.32 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 77 conf 95 CSFs N elec internal: 4389 conf 8575 CSFs N-1 el internal: 5790 conf 18914 CSFs N-2 el internal: 3870 conf 19410 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.88771130 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 18914 Number of internal configurations: 4335 Number of singly external configurations: 2432444 Number of doubly external configurations: 3323958 Total number of contracted configurations: 5760737 Total number of uncontracted configurations: 350384919 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.48D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -10.20516609 Zeroth-order total energy: -110.95957043 First-order energy: -79.92814088 Diagonal Coupling coefficients finished. Storage: 1881092 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 366626 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03925036 -0.01177511 -190.89948641 -0.01177511 -0.61690491 0.39D-01 0.12D+00 0.89 2 1 1 1.15665121 -0.65689851 -191.54460981 -0.64512340 0.00273593 0.23D-03 0.17D-03 5.74 3 1 1 1.15331473 -0.65685416 -191.54456547 0.00004435 -0.00061242 0.39D-05 0.12D-05 10.56 4 1 1 1.15348309 -0.65691465 -191.54462595 -0.00006048 0.00004693 0.72D-07 0.28D-07 15.39 5 1 1 1.15347450 -0.65691224 -191.54462354 0.00000240 -0.00000771 0.20D-08 0.56D-09 20.23 6 1 1 1.15347553 -0.65691256 -191.54462386 -0.00000032 0.00000091 0.55D-10 0.16D-10 25.06 7 1 1 1.15347545 -0.65691253 -191.54462384 0.00000002 -0.00000015 0.17D-11 0.45D-12 29.92 Energies without level shift correction: 7 1 1 1.15347545 -0.61086990 -191.49858120 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00371757 0.00171173 Space S -0.10241442 0.03705833 Space P -0.50473791 0.11470540 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.0% S 5.9% 3.4% P 0.7% 83.8% 3.2% Initialization: 0.8% Other: 1.2% Total CPU: 29.9 seconds ===================================== gnormi= 1.00171173 gnorms= 0.03705833 gnormp= 0.11470540 gnorm= 1.15347545 ecorri= -0.00371757 ecorrs= -0.10241442 ecorrp= -0.50473791 ecorr= -0.65691253 Reference coefficients greater than 0.0500000 ============================================= 22222222202200 0.9306859 22222222202/\0 0.1702917 22222222202020 -0.1408699 222222222020/\ -0.1194578 222222222002/\ 0.1122080 2222222220/2\0 -0.1116934 22222222200220 -0.1104973 2222222220/\/\ 0.0888322 22222222202002 -0.0788629 2222222220/20\ 0.0782281 22222222200202 -0.0646741 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00171173 -0.00371757 0.64891702 Singles 0.03705833 -0.10241444 -0.22026727 Pairs 0.11470540 -0.50473791 -1.08556228 Total 1.15347545 -0.61086992 -0.65691253 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.88771130 Nuclear energy 103.18865130 Kinetic energy 191.22646072 One electron energy -463.00737305 Two electron energy 168.27409792 Virial quotient -1.00166380 Correlation energy -0.65691253 !RSPT2 STATE 1.1 Energy -191.544623835086 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 1.07822995 -0.27095886 0.00000000 Dipole moment /Debye 2.74040767 -0.68866361 0.00000000 !RSPT expec <1.1|H|1.1> -191.476983084903 Correlation energy -0.67971056 !RSPT3 STATE 1.1 Energy -191.567421857053 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 532.03 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02 REAL TIME * 551.52 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.45D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.59D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -9.96190785 Zeroth-order total energy: -110.71631218 First-order energy: -80.02851077 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.03758689 -0.01127607 -190.75609902 -0.01127607 -0.61228759 0.38D-01 0.12D+00 1.03 2 1 1 1.15643032 -0.65268117 -191.39750412 -0.64140510 0.00193233 0.18D-03 0.16D-03 8.81 3 1 1 1.15316968 -0.65252072 -191.39734367 0.00016045 -0.00047204 0.27D-05 0.12D-05 16.47 4 1 1 1.15335246 -0.65258287 -191.39740582 -0.00006214 0.00003308 0.46D-07 0.22D-07 24.11 5 1 1 1.15334389 -0.65258040 -191.39740335 0.00000247 -0.00000525 0.12D-08 0.40D-09 31.79 6 1 1 1.15334500 -0.65258074 -191.39740369 -0.00000034 0.00000057 0.33D-10 0.12D-10 39.48 7 1 1 1.15334493 -0.65258072 -191.39740367 0.00000002 -0.00000009 0.11D-11 0.32D-12 47.15 Energies without level shift correction: 7 1 1 1.15334493 -0.60657724 -191.35140019 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00282294 0.00130042 Space S -0.09676152 0.03596335 Space P -0.50699278 0.11608116 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 5.0% 4.8% P 0.5% 85.4% 2.1% Initialization: 0.5% Other: 1.0% Total CPU: 47.2 seconds ===================================== gnormi= 1.00130042 gnorms= 0.03596335 gnormp= 0.11608116 gnorm= 1.15334493 ecorri= -0.00282294 ecorrs= -0.09676152 ecorrp= -0.50699278 ecorr= -0.65258072 Reference coefficients greater than 0.0500000 ============================================= 22222222202//0 0.8609180 22222222202/0/ 0.3404281 2222222220/2/0 -0.2118447 2222222220/20/ 0.1712799 2222222220//20 -0.1476196 22222222200/2/ -0.1014359 22222222200//2 -0.0994935 2222222220//\/ 0.0797497 2222222220/02/ -0.0762011 2222222220///\ 0.0597265 2222222220/\// -0.0585740 2222222220//02 0.0541288 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00130042 -0.00282294 0.64650666 Singles 0.03596335 -0.09676153 -0.20820005 Pairs 0.11608116 -0.50699278 -1.09088733 Total 1.15334493 -0.60657726 -0.65258072 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.74482295 Nuclear energy 103.18865130 Kinetic energy 191.52907887 One electron energy -462.83981343 Two electron energy 168.25375846 Virial quotient -0.99931251 Correlation energy -0.65258072 !RSPT2 STATE 1.1 Energy -191.397403671756 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.99837245 -0.16625429 0.00000000 Dipole moment /Debye 2.53744345 -0.42254857 0.00000000 !RSPT expec <1.1|H|1.1> -191.331806626297 Correlation energy -0.67699466 !RSPT3 STATE 1.1 Energy -191.421817609630 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 641.37 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02 REAL TIME * 663.71 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -190.67131728 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.64D-01 FXMAX= 0.84D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -9.85200864 Zeroth-order total energy: -110.60641297 First-order energy: -80.06490431 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.03383652 -0.01015096 -190.68146824 -0.01015096 -0.60466525 0.34D-01 0.12D+00 1.39 2 1 2 1.15489359 -0.64574322 -191.31706050 -0.63559226 0.00141419 0.13D-03 0.10D-03 9.04 3 1 2 1.15159953 -0.64528548 -191.31660276 0.00045774 -0.00025992 0.12D-05 0.71D-06 16.69 4 1 2 1.15176798 -0.64533944 -191.31665672 -0.00005396 0.00001283 0.17D-07 0.82D-08 24.34 5 1 2 1.15176138 -0.64533749 -191.31665477 0.00000195 -0.00000189 0.30D-09 0.14D-09 31.99 6 1 2 1.15176250 -0.64533783 -191.31665511 -0.00000034 0.00000015 0.64D-11 0.27D-11 39.65 7 1 2 1.15176245 -0.64533781 -191.31665510 0.00000002 -0.00000002 0.15D-12 0.58D-13 47.38 Energies without level shift correction: 7 1 2 1.15176245 -0.59980908 -191.27112636 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00225863 0.00108715 Space S -0.08661660 0.03263936 Space P -0.51093385 0.11803594 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 4.9% 4.7% P 0.5% 84.8% 2.0% Initialization: 0.6% Other: 1.0% Total CPU: 47.4 seconds ===================================== gnormi= 1.00108715 gnorms= 0.03263936 gnormp= 0.11803594 gnorm= 1.15176245 ecorri= -0.00225863 ecorrs= -0.08661660 ecorrp= -0.51093385 ecorr= -0.64533781 Reference coefficients greater than 0.0500000 ============================================= 2222222220/2/0 0.7957383 22222222202/0/ 0.4398439 2222222220/20/ -0.3030164 222222222020// 0.1384045 2222222220/0/2 -0.1228178 2222222220///\ 0.1083578 22222222200/2/ -0.0930569 2222222220/02/ 0.0903217 2222222220/\// 0.0704101 22222222202//0 0.0704066 222222222002// -0.0647436 2222222220//\/ -0.0581671 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00108715 -0.00225863 0.64047768 Singles 0.03263936 -0.08661660 -0.18638254 Pairs 0.11803594 -0.51093385 -1.09943295 Total 1.15176245 -0.59980908 -0.64533781 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.67131728 Nuclear energy 103.18865130 Kinetic energy 191.72164625 One electron energy -462.72948596 Two electron energy 168.22417956 Virial quotient -0.99788761 Correlation energy -0.64533781 !RSPT2 STATE 2.1 Energy -191.316655097309 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.48123913 -0.15847624 0.00000000 Dipole moment /Debye 1.22310776 -0.40278005 0.00000000 !RSPT expec <2.1|H|2.1> -191.254794156400 Correlation energy -0.67202676 !RSPT3 STATE 2.1 Energy -191.343344041814 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 750.77 109.39 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49 0.02 REAL TIME * 776.09 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 30 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 57 conf 93 CSFs N elec internal: 4249 conf 12621 CSFs N-1 el internal: 5502 conf 31478 CSFs N-2 el internal: 3086 conf 33562 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 4 0 ) Number of closed-shell orbitals: 8 ( 8 0 ) Number of active orbitals: 6 ( 2 4 ) Number of external orbitals: 258 ( 170 88 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 15 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -190.62581622 2 -190.67131728 1 -190.74482295 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.87D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 31478 Number of internal configurations: 6189 Number of singly external configurations: 4024500 Number of doubly external configurations: 3323958 Total number of contracted configurations: 7354647 Total number of uncontracted configurations: 605006085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.68D-01 FXMAX= 0.45D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.18865130 Core energy: -203.94305563 Zeroth-order valence energy: -13.41331817 Zeroth-order total energy: -114.16772251 First-order energy: -76.45809371 Diagonal Coupling coefficients finished. Storage: 2232423 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 453405 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.05074107 -0.01522232 -190.64103854 -0.01522232 -0.58668715 0.51D-01 0.10D+00 2.08 2 1 3 1.15684748 -0.65384848 -191.27966470 -0.63862616 -0.00244979 0.38D-03 0.15D-03 9.80 3 1 3 1.16247477 -0.65698246 -191.28279868 -0.00313398 -0.00080206 0.74D-05 0.10D-05 17.52 4 1 3 1.16281934 -0.65710423 -191.28292045 -0.00012177 -0.00004448 0.29D-06 0.18D-07 25.26 5 1 3 1.16284840 -0.65711346 -191.28292968 -0.00000923 -0.00001436 0.14D-07 0.10D-08 33.01 6 1 3 1.16285181 -0.65711451 -191.28293073 -0.00000105 -0.00000111 0.11D-08 0.41D-10 40.70 7 1 3 1.16285258 -0.65711474 -191.28293096 -0.00000023 -0.00000043 0.68D-10 0.43D-11 48.37 8 1 3 1.16285271 -0.65711478 -191.28293100 -0.00000004 -0.00000004 0.59D-11 0.21D-12 56.04 Energies without level shift correction: 8 1 3 1.16285271 -0.60825896 -191.23407518 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00884927 0.00515429 Space S -0.13947714 0.05298708 Space P -0.45993255 0.10471133 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 4.9% 4.7% P 0.4% 84.1% 2.0% Initialization: 0.4% Other: 1.0% Total CPU: 56.0 seconds ===================================== gnormi= 1.00515429 gnorms= 0.05298708 gnormp= 0.10471133 gnorm= 1.16285271 ecorri= -0.00884927 ecorrs= -0.13947714 ecorrp= -0.45993255 ecorr= -0.65711478 Reference coefficients greater than 0.0500000 ============================================= 22222222//2200 0.9561093 22222222//2020 -0.1405230 22222222//2\/0 0.1104121 22222222//2/\0 -0.0920707 22222222///2\0 0.0792735 22222222//\2/0 -0.0788519 22222222//2002 -0.0691152 22222222//20/\ -0.0665263 22222222//\20/ 0.0552690 22222222//0220 -0.0516328 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00515429 -0.00884927 0.63799463 Singles 0.05298708 -0.13947712 -0.30136008 Pairs 0.10471133 -0.45993254 -0.99374933 Total 1.16285271 -0.60825893 -0.65711478 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -190.62581622 Nuclear energy 103.18865130 Kinetic energy 190.54380285 One electron energy -458.38129258 Two electron energy 163.90971029 Virial quotient -1.00387905 Correlation energy -0.65711478 !RSPT2 STATE 3.1 Energy -191.282930996070 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 1.27629809 2.87877155 0.00000000 Dipole moment /Debye 3.24381369 7.31662819 0.00000000 !RSPT expec <3.1|H|3.1> -191.210621867441 Correlation energy -0.68004283 !RSPT3 STATE 3.1 Energy -191.305859053329 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1792.50 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 7 19.41 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 868.85 118.08 109.39 109.33 74.19 125.30 109.48 108.82 80.25 9.35 24.49 REAL TIME * 897.21 SEC DISK USED * 5.92 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -191.305859053329 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -191.30585905 -191.34334404 -191.42181761 -191.56742186 -191.30779429 -191.34679402 -191.42430837 -191.56804185 ********************************************************************************************************************************** Molpro calculation terminated