Working directory : /state/partition1/1195237/molpro.uGq4cVZMIn/ Global scratch directory : /state/partition1/1195237/molpro.uGq4cVZMIn/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195237/molpro.uGq4cVZMIn/ id : irsamc Nodes nprocs compute-14-3.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= 0.01 sec ***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation memory,2000,m file,2,thiophene_sa2cas6_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.33342542 -0.09858421 C 0.00000000 -2.33342542 -0.09858421 C 0.00000000 1.34371718 -2.48297725 C 0.00000000 -1.34371718 -2.48297725 S 0.00000000 0.00000000 2.17250692 H 0.00000000 4.29028016 0.44577296 H 0.00000000 -4.29028016 0.44577296 H 0.00000000 2.48760051 -4.16768392 H 0.00000000 -2.48760051 -4.16768392} BASIS=AVTZ INT {MULTI occ,11,4,8,2 closed,11,1,7,0 wf,44,1,0 wf,44,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,2,0} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,2,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:27:30 ********************************************************************************************************************************** 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 thiophene_sa2cas6_avtz_b1.wfu assigned. Implementation=df Size= 20.11 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 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 = 44.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.16156938 -2.72045659 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.28288442 _HOMO = 1.40000000 _EHOMO = -0.32520569 _LUMO = 4.20000000 _ELUMO = 0.12596422 _ENERGY(1:2) = -551.42538223 -551.20419493 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 202.70065094 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 11-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOPHENE/molpro.xml _PGROUP = C2v _TIME = 16:56:30 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 2.01499322 2.01499322 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.66244872 -3.66244872 _TRDMX = 0.20231346 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.00 REAL TIME * 0.18 SEC DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2 Library entry S P aug-cc-pVTZ selected for orbital group 2 Library entry S D aug-cc-pVTZ selected for orbital group 2 Library entry S 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.333425420 -0.098584210 2 C 6.00 0.000000000 -2.333425420 -0.098584210 3 C 6.00 0.000000000 1.343717180 -2.482977250 4 C 6.00 0.000000000 -1.343717180 -2.482977250 5 S 16.00 0.000000000 0.000000000 2.172506920 6 H 1.00 0.000000000 4.290280160 0.445772960 7 H 1.00 0.000000000 -4.290280160 0.445772960 8 H 1.00 0.000000000 2.487600510 -4.167683920 9 H 1.00 0.000000000 -2.487600510 -4.167683920 Bond lengths in Bohr (Angstrom) 1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212 ( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950) 2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149 ( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975) Bond angles 1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489 2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813 4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723 5-2-7 120.23011723 NUCLEAR CHARGE: 44 NUMBER OF PRIMITIVE AOS: 460 NUMBER OF SYMMETRY AOS: 407 NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 202.70065094 Eigenvalues of metric 1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03 2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01 3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04 4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-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 2137.260 MB (compressed) written to integral file ( 61.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.73 SEC, REAL TIME: 9.12 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.19 SEC, REAL TIME: 5.46 SEC FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1805.70 500 700 610 900 950 970 1001 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 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 31.28 31.17 0.00 REAL TIME * 37.05 SEC DISK USED * 6.08 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: 19 ( 11 1 7 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 36 (96 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2214 ( 10 closed/active, 1848 closed/virtual, 0 active/active, 356 active/virtual ) Total number of variables: 2414 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 10 8 0 -551.31478858 -551.31478858 -0.00000000 0.00000023 0.00000000 0.00000000 0.30E-05 4.78 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09) Final energy: -551.31478858 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 1.00002 3.1 2.00000 0.00000 3 1 s 1.00046 4.1 2.00000 0.00000 5 2 s 0.99875 5.1 2.00000 0.00000 5 1 pz 0.99775 6.1 2.00000 0.00000 1 2 s 0.54699 3 2 s 0.55622 5 3 s 0.38621 7.1 2.00000 0.00000 1 1 pz 0.28756 3 2 s -0.62764 5 3 s 0.62445 8 1 s -0.25125 8.1 2.00000 0.00000 1 2 s 0.54151 1 1 py 0.32773 3 1 pz 0.25672 3 1 py 0.35738 5 3 s -0.41837 6 1 s 0.53009 9.1 2.00000 0.00000 1 1 py -0.37238 3 1 pz 0.54534 6 1 s -0.35319 8 1 s -0.55365 8 3 s 0.25575 10.1 2.00000 0.00000 1 1 pz -0.37364 1 1 py -0.28315 3 1 py 0.78730 6 1 s -0.44546 8 1 s 0.37744 11.1 2.00000 0.00000 1 1 pz -0.37495 3 1 pz 0.30245 5 3 s 0.31001 5 2 pz 0.73669 8 1 s -0.28988 1.2 2.00000 0.00000 5 1 px 0.99908 2.2 1.00000 0.00000 1 1 px 0.44568 3 1 px 0.26669 5 2 px 0.67696 3.2 1.00000 0.00000 3 1 px -0.69586 5 2 px 0.54063 4.2 1.00000 0.00000 1 1 px 0.87888 3 1 px -0.51478 5 2 px -0.54521 1.3 2.00000 0.00000 1 1 s 1.00041 2.3 2.00000 0.00000 3 1 s 0.99991 3.3 2.00000 0.00000 5 1 py 0.99538 4.3 2.00000 0.00000 1 2 s 0.75149 1 4 s -0.25482 3 2 s 0.48507 6 1 s 0.30093 5.3 2.00000 0.00000 1 2 s 0.33451 1 1 pz 0.40859 3 2 s -0.53318 5 2 py 0.28517 6 1 s 0.38826 8 1 s -0.48344 8 3 s 0.30015 6.3 2.00000 0.00000 1 4 s -0.26109 1 1 py -0.55046 1 1 pz -0.31179 3 1 pz 0.55244 6 1 s -0.53156 8 1 s -0.50993 8 3 s 0.34477 7.3 2.00000 0.00000 1 5 s -0.44551 1 1 py -0.42983 1 1 pz 0.43283 3 4 s 0.25942 3 5 s 0.61877 3 1 pz -0.33514 5 2 py 0.56979 6 1 s -0.39155 8 1 s 0.41004 8.3 1.00000 0.00000 1 2 s -0.31847 1 5 s 0.46631 1 1 pz -0.30637 1 3 py -0.34026 1 3 pz -0.48610 1 4 py -0.46591 1 4 pz -1.26065 1 3 d1- 0.25772 3 4 s -0.55736 3 3 py -0.47185 3 3 pz -0.55983 3 4 py -1.07226 3 4 pz -0.85255 3 3 d1- 0.47394 5 2 py 0.35730 5 4 py 0.53199 5 5 py 1.26690 6 4 s 1.47469 8 3 s 0.78755 8 4 s -0.25043 1.4 1.00000 0.00000 1 1 px 0.74405 3 1 px 0.45027 2.4 1.00000 0.00000 1 1 px -0.59550 3 1 px 1.07164 CI Coefficients of symmetry 1 ============================= 220 0 20 0.95118388 222 0 00 -0.16211812 2ba 0 ab 0.08735475 2ab 0 ba 0.08735475 2ba 0 20 0.08540689 2ab 0 20 -0.08540689 200 0 22 -0.07695483 220 0 02 -0.06504032 202 0 20 -0.05533062 2ba 0 ba -0.05078620 2ab 0 ab -0.05078620 Energy: -551.42538222 CI Coefficients of symmetry 2 ============================= 220 b a0 0.66554451 220 a b0 -0.66554451 a2a b b0 0.09558562 b2b a a0 0.09558562 200 a 2b -0.09436533 200 b 2a 0.09436533 b2a b a0 -0.08264807 a2b a b0 -0.08264807 2ba b a0 -0.07717093 2ab a b0 -0.07717093 200 b a2 -0.06967378 200 a b2 0.06967378 022 b a0 -0.05335553 022 a b0 0.05335553 Energy: -551.20419494 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.425382219968 Nuclear energy 202.70065094 Kinetic energy 551.61870839 One electron energy -1159.88490560 Two electron energy 405.75887244 Virial ratio 1.99964953 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16156985 Dipole moment /Debye 0.00000000 0.00000000 -0.41064270 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -551.204194936420 Nuclear energy 202.70065094 Kinetic energy 550.97692450 One electron energy -1155.36645174 Two electron energy 401.46160587 Virial ratio 2.00041249 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.72045733 Dipole moment /Debye 0.00000000 0.00000000 -6.91425995 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.161569848919 au = -0.410642696616 Debye !MCSCF expec <1.2|DMZ|1.2> -2.720457334221 au = -6.914259951510 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> 0.202314307740 au = 0.514197998266 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.00892 5 1 s 1.00003 2.1 2.00000 -11.29049 1 1 s 1.00002 3.1 2.00000 -11.26334 3 1 s 1.00046 4.1 2.00000 -9.00674 5 2 s 0.99875 5.1 2.00000 -6.68692 5 1 pz 0.99775 6.1 2.00000 -1.20029 1 2 s 0.54699 3 2 s 0.55622 5 3 s 0.38621 7.1 2.00000 -1.00855 1 1 pz 0.28756 3 2 s -0.62764 5 3 s 0.62445 8 1 s -0.25125 8.1 2.00000 -0.79513 1 2 s 0.54151 1 1 py 0.32773 3 1 pz 0.25672 3 1 py 0.35738 5 3 s -0.41837 6 1 s 0.53009 9.1 2.00000 -0.72509 1 1 py -0.37238 3 1 pz 0.54534 6 1 s -0.35319 8 1 s -0.55365 8 3 s 0.25575 10.1 2.00000 -0.58007 1 1 pz -0.37364 1 1 py -0.28315 3 1 py 0.78730 6 1 s -0.44546 8 1 s 0.37744 11.1 2.00000 -0.49349 1 1 pz -0.37495 3 1 pz 0.30245 5 3 s 0.31001 5 2 pz 0.73669 8 1 s -0.28988 1.2 2.00000 -6.68670 5 1 px 0.99908 2.2 1.95541 -0.53182 1 1 px 0.46325 3 1 px 0.46578 5 2 px 0.48994 3.2 1.92107 -0.35757 3 1 px -0.57771 5 2 px 0.72514 4.2 0.10282 0.12164 1 1 px 0.88243 3 1 px -0.51927 5 2 px -0.53098 1.3 2.00000 -11.29051 1 1 s 1.00041 2.3 2.00000 -11.26228 3 1 s 0.99991 3.3 2.00000 -6.68729 5 1 py 0.99538 4.3 2.00000 -1.01430 1 2 s 0.75149 1 4 s -0.25482 3 2 s 0.48507 6 1 s 0.30093 5.3 2.00000 -0.77772 1 2 s 0.33451 1 1 pz 0.40859 3 2 s -0.53318 5 2 py 0.28517 6 1 s 0.38826 8 1 s -0.48344 8 3 s 0.30015 6.3 2.00000 -0.60601 1 4 s -0.26109 1 1 py -0.55046 1 1 pz -0.31179 3 1 pz 0.55244 6 1 s -0.53156 8 1 s -0.50993 8 3 s 0.34477 7.3 2.00000 -0.55363 1 5 s -0.44551 1 1 py -0.42983 1 1 pz 0.43283 3 4 s 0.25942 3 5 s 0.61877 3 1 pz -0.33514 5 2 py 0.56979 6 1 s -0.39155 8 1 s 0.41004 8.3 0.50008 0.05744 1 2 s -0.31847 1 5 s 0.46631 1 1 pz -0.30637 1 3 py -0.34026 1 3 pz -0.48610 1 4 py -0.46591 1 4 pz -1.26065 1 3 d1- 0.25772 3 4 s -0.55736 3 3 py -0.47185 3 3 pz -0.55983 3 4 py -1.07226 3 4 pz -0.85255 3 3 d1- 0.47394 5 2 py 0.35730 5 4 py 0.53199 5 5 py 1.26690 6 4 s 1.47469 8 3 s 0.78755 8 4 s -0.25043 1.4 1.45771 -0.28211 1 1 px 0.74046 3 1 px 0.45671 2.4 0.06291 0.24796 1 1 px -0.59996 3 1 px 1.06891 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 0 20 0.95394311 222 0 00 -0.16211812 2ab 0 20 -0.08038582 2ba 0 20 0.08038582 a2b 0 ba -0.06967973 b2a 0 ab -0.06967973 2ba 0 ab 0.06934979 2ab 0 ba 0.06934979 220 0 02 -0.06537830 b2b 0 aa 0.05472644 a2a 0 bb 0.05472644 200 0 22 -0.05353464 202 0 20 -0.05036205 Energy: -551.42538222 CI Coefficients of symmetry 2 ============================= 220 b a0 0.66293048 220 a b0 -0.66293048 2ba b a0 -0.10842102 2ab a b0 -0.10842102 a2a b b0 0.08282861 b2b a a0 0.08282861 200 b 2a 0.07711845 200 a 2b -0.07711845 ab0 b 2a 0.06290861 ba0 a 2b 0.06290861 b2a b a0 -0.06191881 a2b a b0 -0.06191881 202 b a0 -0.05628424 202 a b0 0.05628424 2aa b b0 0.05464157 2bb a a0 0.05464157 2ab b a0 0.05377945 2ba a b0 0.05377945 200 b a2 -0.05191295 200 a b2 0.05191295 Energy: -551.20419494 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 39.64 8.36 31.17 0.00 REAL TIME * 46.28 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.86 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42538222 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23916583 Zeroth-order valence energy: -16.71644847 Zeroth-order total energy: -457.25496336 First-order energy: -94.17041886 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05966523 -0.01789957 -551.44328179 -0.01789957 -0.71494229 0.60D-01 0.16D+00 4.62 2 1 1 1.22175453 -0.77340257 -552.19878479 -0.75550300 0.00361372 0.41D-03 0.32D-03 6.29 3 1 1 1.21575235 -0.77296502 -552.19834724 0.00043755 -0.00076785 0.45D-05 0.21D-05 7.95 4 1 1 1.21612748 -0.77308849 -552.19847071 -0.00012347 0.00004799 0.57D-07 0.31D-07 9.61 5 1 1 1.21610948 -0.77308318 -552.19846540 0.00000531 -0.00000689 0.93D-09 0.37D-09 11.26 6 1 1 1.21611200 -0.77308395 -552.19846617 -0.00000077 0.00000059 0.15D-10 0.73D-11 12.91 7 1 1 1.21611182 -0.77308389 -552.19846611 0.00000006 -0.00000008 0.30D-12 0.11D-12 14.57 Energies without level shift correction: 7 1 1 1.21611182 -0.70825034 -552.13363256 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00679784 0.00391928 Space S -0.12698499 0.05557012 Space P -0.57446752 0.15662242 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.7% 4.0% P 0.2% 52.2% 3.0% Initialization: 29.0% Other: 2.2% Total CPU: 14.6 seconds ===================================== gnormi= 1.00391928 gnorms= 0.05557012 gnormp= 0.15662242 gnorm= 1.21611182 ecorri= -0.00679784 ecorrs= -0.12698499 ecorrp= -0.57446752 ecorr= -0.77308389 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9539432 2222222222222000 -0.1621180 2222222/\22220/\ -0.1173402 2222222/\2222020 -0.1136823 222222/2/22220\\ 0.0947894 222222/2\22220/\ 0.0846326 2222222202222002 -0.0653781 222222/\02222022 -0.0608358 2222222002222022 -0.0535351 2222222022222020 -0.0503614 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 0.00391928 -0.00679784 0.75824367 Singles 0.05557012 -0.12698500 -0.27721851 Pairs 0.15662242 -0.57446752 -1.25410905 Total 1.21611182 -0.70825035 -0.77308389 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42538222 Nuclear energy 202.70065094 Kinetic energy 551.82008190 One electron energy -1158.98919322 Two electron energy 404.09007617 Virial quotient -1.00068570 Correlation energy -0.77308389 !RSPT2 STATE 1.1 Energy -552.198466106047 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26663784 Dipole moment /Debye 0.00000000 0.00000000 -0.67768140 !RSPT expec <1.1|H|1.1> -552.080564683178 Correlation energy -0.79677516 !RSPT3 STATE 1.1 Energy -552.222157382423 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 88.18 48.54 8.36 31.17 0.00 REAL TIME * 96.45 SEC DISK USED * 6.08 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: 2 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 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 -551.20419494 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1294819 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4227349 Total number of uncontracted configurations: 176121631 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23916583 Zeroth-order valence energy: -18.54876325 Zeroth-order total energy: -459.08727814 First-order energy: -92.11691679 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.06601064 -0.01980319 -551.22399813 -0.01980319 -0.69574248 0.66D-01 0.16D+00 0.52 2 1 1 1.22534205 -0.77546736 -551.97966230 -0.75566417 -0.00052306 0.19D-03 0.18D-03 1.89 3 1 1 1.22959472 -0.77750875 -551.98170369 -0.00204139 -0.00043468 0.25D-05 0.64D-06 3.27 4 1 1 1.22982130 -0.77758159 -551.98177653 -0.00007284 -0.00001145 0.51D-07 0.19D-07 4.66 5 1 1 1.22983425 -0.77758555 -551.98178048 -0.00000395 -0.00000345 0.13D-08 0.33D-09 6.03 6 1 1 1.22983569 -0.77758598 -551.98178091 -0.00000043 -0.00000019 0.69D-10 0.15D-10 7.40 7 1 1 1.22983591 -0.77758604 -551.98178098 -0.00000007 -0.00000005 0.18D-11 0.48D-12 8.77 Energies without level shift correction: 7 1 1 1.22983591 -0.70863527 -551.91283021 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00656162 0.00408569 Space S -0.13702366 0.06627753 Space P -0.56504999 0.15947269 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 10.0% 6.2% P 0.3% 70.0% 5.6% Initialization: 1.8% Other: 3.3% Total CPU: 8.8 seconds ===================================== gnormi= 1.00408569 gnorms= 0.06627753 gnormp= 0.15947269 gnorm= 1.22983591 ecorri= -0.00656162 ecorrs= -0.13702366 ecorrp= -0.56504999 ecorr= -0.77758604 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9375254 2222222/\2222/\0 0.1622003 222222/2/2222\\0 -0.1434629 2222222002222/2\ 0.1090619 2222222//2222\\0 -0.0946420 222222/\02222/2\ 0.0906412 2222222/\2222/0\ -0.0835640 2222222022222/\0 -0.0795977 2222222002222/\2 -0.0734159 222222/\02222/\2 -0.0668288 222222//02222\2\ 0.0609256 2222220222222/\0 -0.0590296 222222/2/2222\0\ 0.0532791 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00408569 -0.00656162 0.76318587 Singles 0.06627753 -0.13702365 -0.30071233 Pairs 0.15947269 -0.56504997 -1.24005959 Total 1.22983591 -0.70863525 -0.77758604 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20419494 Nuclear energy 202.70065094 Kinetic energy 551.56847296 One electron energy -1155.50224162 Two electron energy 400.81980970 Virial quotient -1.00074933 Correlation energy -0.77758604 !RSPT2 STATE 1.2 Energy -551.981780980017 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.61409368 Dipole moment /Debye 0.00000000 0.00000000 -6.64392821 !RSPT expec <1.2|H|1.2> -551.849747721522 Correlation energy -0.79392401 !RSPT3 STATE 1.2 Energy -551.998118947178 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 127.27 39.09 48.54 8.36 31.17 0.00 REAL TIME * 136.79 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42538222 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23916583 Zeroth-order valence energy: -10.29796994 Zeroth-order total energy: -450.83648483 First-order energy: -100.58889739 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05572570 -0.01671771 -551.44209993 -0.01671771 -0.71060250 0.56D-01 0.16D+00 0.58 2 1 1 1.21757073 -0.76829419 -552.19367641 -0.75157648 0.00322656 0.30D-03 0.30D-03 2.24 3 1 1 1.21167121 -0.76776835 -552.19315057 0.00052584 -0.00069944 0.32D-05 0.16D-05 3.91 4 1 1 1.21201413 -0.76788004 -552.19326226 -0.00011169 0.00003948 0.29D-07 0.22D-07 5.57 5 1 1 1.21199910 -0.76787556 -552.19325778 0.00000448 -0.00000567 0.46D-09 0.22D-09 7.23 6 1 1 1.21200106 -0.76787619 -552.19325841 -0.00000063 0.00000044 0.58D-11 0.40D-11 8.88 7 1 1 1.21200095 -0.76787616 -552.19325838 0.00000004 -0.00000006 0.11D-12 0.50D-13 10.54 Energies without level shift correction: 7 1 1 1.21200095 -0.70427587 -552.12965809 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00658529 0.00364185 Space S -0.12419330 0.05249260 Space P -0.57349728 0.15586649 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 10.7% 5.7% P 0.3% 72.2% 4.2% Initialization: 1.8% Other: 2.7% Total CPU: 10.5 seconds ===================================== gnormi= 1.00364185 gnorms= 0.05249260 gnormp= 0.15586649 gnorm= 1.21200095 ecorri= -0.00658529 ecorrs= -0.12419330 ecorrp= -0.57349728 ecorr= -0.76787616 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9539432 2222222222222000 -0.1621180 2222222/\22220/\ -0.1173402 2222222/\2222020 -0.1136823 222222/2/22220\\ 0.0947894 222222/2\22220/\ 0.0846326 2222222202222002 -0.0653781 222222/\02222022 -0.0608358 2222222002222022 -0.0535351 2222222022222020 -0.0503614 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 0.00364185 -0.00658529 0.75351620 Singles 0.05249260 -0.12419330 -0.27081739 Pairs 0.15586649 -0.57349728 -1.25057497 Total 1.21200095 -0.70427588 -0.76787616 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42538222 Nuclear energy 202.70065094 Kinetic energy 551.84649865 One electron energy -1159.08286133 Two electron energy 404.18895201 Virial quotient -1.00062836 Correlation energy -0.76787616 !RSPT2 STATE 1.1 Energy -552.193258375127 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24061836 Dipole moment /Debye 0.00000000 0.00000000 -0.61155081 !RSPT expec <1.1|H|1.1> -552.082458618625 Correlation energy -0.79637723 !RSPT3 STATE 1.1 Energy -552.221759452401 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 171.77 44.49 39.09 48.54 8.36 31.17 0.00 REAL TIME * 182.59 SEC DISK USED * 6.08 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: 2 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 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 -551.20419494 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.76D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2836 Number of singly external configurations: 1294819 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4227349 Total number of uncontracted configurations: 176121631 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23916583 Zeroth-order valence energy: -12.37862049 Zeroth-order total energy: -452.91713538 First-order energy: -98.28705956 Diagonal Coupling coefficients finished. Storage: 1813157 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 390199 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 1.05644240 -0.01693272 -551.22112766 -0.01693272 -0.68375989 0.56D-01 0.15D+00 0.53 2 1 1 1.21130706 -0.75878370 -551.96297864 -0.74185098 -0.00058419 0.13D-03 0.15D-03 1.91 3 1 1 1.21532069 -0.76064934 -551.96484428 -0.00186564 -0.00036592 0.12D-05 0.40D-06 3.28 4 1 1 1.21551636 -0.76071135 -551.96490629 -0.00006201 -0.00001077 0.95D-08 0.70D-08 4.67 5 1 1 1.21552466 -0.76071388 -551.96490881 -0.00000252 -0.00000229 0.19D-09 0.67D-10 6.04 6 1 1 1.21552556 -0.76071414 -551.96490908 -0.00000027 -0.00000014 0.30D-11 0.17D-11 7.43 7 1 1 1.21552564 -0.76071417 -551.96490910 -0.00000002 -0.00000002 0.75D-13 0.28D-13 8.80 Energies without level shift correction: 7 1 1 1.21552564 -0.69605647 -551.90025141 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00590399 0.00314959 Space S -0.12944986 0.05693143 Space P -0.56070263 0.15544463 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 9.7% 6.0% P 0.5% 70.2% 5.5% Initialization: 2.0% Other: 3.5% Total CPU: 8.8 seconds ===================================== gnormi= 1.00314959 gnorms= 0.05693143 gnormp= 0.15544463 gnorm= 1.21552564 ecorri= -0.00590399 ecorrs= -0.12944986 ecorrp= -0.56070263 ecorr= -0.76071417 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9375254 2222222/\2222/\0 0.1622003 222222/2/2222\\0 -0.1434629 2222222002222/2\ 0.1090619 2222222//2222\\0 -0.0946420 222222/\02222/2\ 0.0906412 2222222/\2222/0\ -0.0835640 2222222022222/\0 -0.0795977 2222222002222/\2 -0.0734159 222222/\02222/\2 -0.0668288 222222//02222\2\ 0.0609256 2222220222222/\0 -0.0590296 222222/2/2222\0\ 0.0532791 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00314959 -0.00590399 0.74780931 Singles 0.05693143 -0.12944985 -0.28294928 Pairs 0.15544463 -0.56070261 -1.22557420 Total 1.21552564 -0.69605646 -0.76071417 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20419494 Nuclear energy 202.70065094 Kinetic energy 551.53977234 One electron energy -1155.44734791 Two electron energy 400.78178786 Virial quotient -1.00077082 Correlation energy -0.76071417 !RSPT2 STATE 1.2 Energy -551.964909103385 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.63950259 Dipole moment /Debye 0.00000000 0.00000000 -6.70850700 !RSPT expec <1.2|H|1.2> -551.854957438470 Correlation energy -0.79101851 !RSPT3 STATE 1.2 Energy -551.995213447857 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 1001 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 210.88 39.11 44.49 39.09 48.54 8.36 31.17 0.00 REAL TIME * 222.92 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.995213447857 RS3 RS3 RS3 RS3 MULTI -551.99521345 -552.22175945 -551.99811895 -552.22215738 -551.20419494 ********************************************************************************************************************************** Molpro calculation terminated