Working directory : /state/partition1/1195242/molpro.fFfhSBj3CD/ Global scratch directory : /state/partition1/1195242/molpro.fFfhSBj3CD/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195242/molpro.fFfhSBj3CD/ 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(6,7)/aug-cc-pVTZ 1A1,1B1,2B1 calculation memory,2000,m file,2,thiophene_sa3cas7_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,12,4,8,2 closed,11,1,7,0 wf,44,1,0 wf,44,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,2,0} {RS3,shift=0.3 wf,44,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,2,0} {RS3,shift=0.3,ipea=0.25 wf,44,2,0 state,1,2} Commands initialized (810), CPU time= 0.01 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(6,7)/aug-cc-pVTZ 1A1,1B1,2B1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:42:26 ********************************************************************************************************************************** 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_sa3cas7_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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.34571566 -1.27206057 -1.87763080 _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(1:3) = -551.42027613 -551.20786666 -551.20370584 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 1.78919518 1.78919518 1.78919518 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872 _TRDMX(1:3) = -0.01830365 0.36009976 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.56854790 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 * 0.13 0.01 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: 4.10 SEC, REAL TIME: 5.43 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 * 31.36 31.24 0.01 REAL TIME * 37.07 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: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 54 96 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 139 (317 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 115 (300 determinants, 1225 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2315 ( 21 closed/active, 1837 closed/virtual, 0 active/active, 457 active/virtual ) Total number of variables: 3232 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 -551.27728287 -551.27728287 0.00000000 0.00000025 0.00000000 0.00000000 0.43E-05 5.56 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.52E-10) Final energy: -551.27728287 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 0.99997 3.1 2.00000 0.00000 3 1 s 1.00035 4.1 2.00000 0.00000 5 2 s 0.99874 5.1 2.00000 0.00000 5 1 pz 0.99807 6.1 2.00000 0.00000 1 2 s 0.54154 3 2 s 0.53842 5 3 s 0.41922 7.1 2.00000 0.00000 1 1 pz 0.28694 3 2 s -0.64227 5 3 s 0.63545 8.1 2.00000 0.00000 1 2 s 0.55784 1 1 py 0.29903 3 1 pz 0.28472 3 1 py 0.35659 5 3 s -0.42455 6 1 s 0.50745 9.1 2.00000 0.00000 1 1 py -0.39439 3 1 pz 0.52778 6 1 s -0.37690 8 1 s -0.54275 10.1 2.00000 0.00000 1 1 pz -0.38505 1 1 py -0.28522 3 1 py 0.78468 6 1 s -0.44555 8 1 s 0.37121 11.1 2.00000 0.00000 1 1 pz -0.36633 3 1 pz 0.32039 5 3 s 0.28852 5 2 pz 0.75785 8 1 s -0.30734 12.1 1.00000 0.00000 1 4 s -0.37500 1 5 s 1.47534 1 3 py -0.62593 1 4 py -1.29334 1 3 d1- -0.26441 3 4 s -0.39019 3 5 s -2.14994 3 3 pz 0.26544 3 3 py -0.27346 5 5 s -0.63355 5 6 s -2.19974 5 4 pz 0.31858 5 5 pz 0.48851 6 3 s 1.24099 6 4 s 1.84272 8 3 s 0.68054 8 4 s 0.31208 1.2 2.00000 0.00000 5 1 px 0.99869 2.2 1.00000 0.00000 1 1 px 0.47886 3 1 px 0.45019 5 2 px 0.50377 3.2 1.00000 0.00000 3 1 px -0.58865 5 2 px 0.73870 4.2 1.00000 0.00000 1 1 px 0.90350 3 1 px -0.52874 5 2 px -0.57380 1.3 2.00000 0.00000 1 1 s 1.00036 2.3 2.00000 0.00000 3 1 s 0.99980 3.3 2.00000 0.00000 5 1 py 0.99528 4.3 2.00000 0.00000 1 2 s 0.75286 1 4 s -0.25324 3 2 s 0.48468 6 1 s 0.29537 5.3 2.00000 0.00000 1 2 s 0.32292 1 1 pz 0.41509 3 2 s -0.53858 5 2 py 0.31230 6 1 s 0.36885 8 1 s -0.47595 8 3 s 0.31715 6.3 2.00000 0.00000 1 4 s -0.25689 1 1 py -0.55794 1 1 pz -0.31300 3 1 pz 0.55317 6 1 s -0.53601 8 1 s -0.50406 8 3 s 0.34117 7.3 2.00000 0.00000 1 5 s -0.42791 1 1 py -0.42414 1 1 pz 0.41291 3 4 s 0.26156 3 5 s 0.60679 3 1 pz -0.34588 5 2 py 0.58285 6 1 s -0.40215 8 1 s 0.42197 8.3 1.00000 0.00000 1 5 s 1.73596 1 3 py -0.43543 1 3 pz -0.45505 1 4 py -1.03023 1 4 pz -1.61555 3 4 s -0.45218 3 5 s -0.28340 3 3 py -0.62660 3 3 pz -0.49376 3 4 py -1.56421 3 4 pz -0.88833 3 3 d1- 0.42425 5 4 py 0.31895 5 5 py 0.99542 6 4 s 2.55727 8 3 s 0.82126 1.4 1.00000 0.00000 1 1 px 0.74293 3 1 px 0.46524 2.4 1.00000 0.00000 1 1 px -0.64216 3 1 px 1.04057 CI Coefficients of symmetry 1 ============================= 0 220 0 20 0.95814332 0 222 0 00 -0.15605634 0 2ba 0 ab 0.06863507 0 2ab 0 ba 0.06863507 0 220 0 02 -0.06795946 0 b2a 0 ab -0.06765380 0 a2b 0 ba -0.06765380 0 2ba 0 20 0.05891017 0 2ab 0 20 -0.05891017 0 202 0 20 -0.05688718 0 200 0 22 -0.05589314 0 a2a 0 bb 0.05529770 0 b2b 0 aa 0.05529770 Energy: -551.42027614 CI Coefficients of symmetry 2 ============================= 0 220 b a0 -0.31644540 0.58625493 0 220 a b0 0.31644540 -0.58625493 a 2b0 0 20 -0.58554231 -0.31400824 b 2a0 0 20 0.58554231 0.31400824 b 2a2 0 00 -0.08698464 -0.04685080 a 2b2 0 00 0.08698464 0.04685080 b aba 0 20 0.07768554 0.04403164 a bab 0 20 0.07768554 0.04403164 0 2ab a b0 0.04130719 -0.07528742 0 2ba b a0 0.04130719 -0.07528742 0 b2b a a0 -0.03923334 0.07284994 0 a2a b b0 -0.03923334 0.07284994 0 200 a 2b 0.03025178 -0.07140980 0 200 b 2a -0.03025178 0.07140980 a 2a0 0 bb 0.06076996 0.03941659 b 2b0 0 aa 0.06076996 0.03941659 0 ab0 b 2a -0.02806225 0.05336841 0 ba0 a 2b -0.02806225 0.05336841 a 2b0 0 ab -0.05293073 -0.02417056 b 2a0 0 ba -0.05293073 -0.02417056 a 2b0 0 02 0.05278653 0.02832685 b 2a0 0 02 -0.05278653 -0.02832685 0 202 b a0 0.02708798 -0.05239063 0 202 a b0 -0.02708798 0.05239063 Energy: -551.20786664 -551.20370584 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.420276140714 Nuclear energy 202.70065094 Kinetic energy 552.01105243 One electron energy -1160.91792049 Two electron energy 406.79699340 Virial ratio 1.99892977 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34571477 Dipole moment /Debye 0.00000000 0.00000000 -0.87866175 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -551.207866638191 Nuclear energy 202.70065094 Kinetic energy 550.70484768 One electron energy -1153.06262727 Two electron energy 399.15410969 Virial ratio 2.00091341 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.27206731 Dipole moment /Debye 0.00000000 0.00000000 -3.23306082 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -551.203705844984 Nuclear energy 202.70065094 Kinetic energy 550.88162439 One electron energy -1153.63678177 Two electron energy 399.73242498 Virial ratio 2.00058467 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.87764511 Dipole moment /Debye 0.00000000 0.00000000 -4.77218527 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> -0.345714772776 au = -0.878661752191 Debye !MCSCF expec <1.2|DMZ|1.2> -1.272067305957 au = -3.233060823474 Debye !MCSCF expec <2.2|DMZ|2.2> -1.877645114265 au = -4.772185269515 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.018302309997 au = -0.046516785043 Debye !MCSCF trans <1.1|DMX|2.2> 0.360099261632 au = 0.915221081379 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.06914 5 1 s 1.00003 2.1 2.00000 -11.32156 1 1 s 0.99997 3.1 2.00000 -11.29787 3 1 s 1.00034 4.1 2.00000 -9.06737 5 2 s 0.99874 5.1 2.00000 -6.74700 5 1 pz 0.99807 6.1 2.00000 -1.23733 1 2 s 0.54154 3 2 s 0.53842 5 3 s 0.41922 7.1 2.00000 -1.04840 1 1 pz 0.28694 3 2 s -0.64227 5 3 s 0.63545 8.1 2.00000 -0.82645 1 2 s 0.55784 1 1 py 0.29903 3 1 pz 0.28472 3 1 py 0.35659 5 3 s -0.42455 6 1 s 0.50745 9.1 2.00000 -0.75710 1 1 py -0.39439 3 1 pz 0.52778 6 1 s -0.37690 8 1 s -0.54275 10.1 2.00000 -0.61050 1 1 pz -0.38505 1 1 py -0.28522 3 1 py 0.78468 6 1 s -0.44555 8 1 s 0.37121 11.1 2.00000 -0.53873 1 1 pz -0.36633 3 1 pz 0.32039 5 3 s 0.28852 5 2 pz 0.75785 8 1 s -0.30734 12.1 0.33399 0.01084 1 4 s -0.37500 1 5 s 1.47534 1 3 py -0.62593 1 4 py -1.29334 1 3 d1- -0.26441 3 4 s -0.39019 3 5 s -2.14994 3 3 pz 0.26544 3 3 py -0.27346 5 5 s -0.63355 5 6 s -2.19974 5 4 pz 0.31858 5 5 pz 0.48851 6 3 s 1.24099 6 4 s 1.84272 8 3 s 0.68054 8 4 s 0.31208 1.2 2.00000 -6.74701 5 1 px 0.99869 2.2 1.94835 -0.56291 1 1 px 0.47356 3 1 px 0.44715 5 2 px 0.51426 3.2 1.62040 -0.35685 3 1 px -0.58312 5 2 px 0.74424 4.2 0.09684 0.09867 1 1 px 0.90521 3 1 px -0.53738 5 2 px -0.55709 1.3 2.00000 -11.32158 1 1 s 1.00036 2.3 2.00000 -11.29683 3 1 s 0.99980 3.3 2.00000 -6.74753 5 1 py 0.99528 4.3 2.00000 -1.04488 1 2 s 0.75286 1 4 s -0.25324 3 2 s 0.48468 6 1 s 0.29537 5.3 2.00000 -0.80899 1 2 s 0.32292 1 1 pz 0.41509 3 2 s -0.53858 5 2 py 0.31230 6 1 s 0.36885 8 1 s -0.47595 8 3 s 0.31715 6.3 2.00000 -0.63432 1 4 s -0.25689 1 1 py -0.55794 1 1 pz -0.31300 3 1 pz 0.55317 6 1 s -0.53601 8 1 s -0.50406 8 3 s 0.34117 7.3 2.00000 -0.58826 1 5 s -0.42791 1 1 py -0.42414 1 1 pz 0.41291 3 4 s 0.26156 3 5 s 0.60679 3 1 pz -0.34588 5 2 py 0.58285 6 1 s -0.40215 8 1 s 0.42197 8.3 0.33269 0.02570 1 5 s 1.73596 1 3 py -0.43543 1 3 pz -0.45505 1 4 py -1.03023 1 4 pz -1.61555 3 4 s -0.45218 3 5 s -0.28340 3 3 py -0.62660 3 3 pz -0.49376 3 4 py -1.56421 3 4 pz -0.88833 3 3 d1- 0.42425 5 4 py 0.31895 5 5 py 0.99542 6 4 s 2.55727 8 3 s 0.82126 1.4 1.60138 -0.33174 1 1 px 0.74601 3 1 px 0.46024 2.4 0.06633 0.21794 1 1 px -0.63858 3 1 px 1.04279 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 ============================= 0 220 0 20 0.96000231 0 222 0 00 -0.15605634 0 2ba 0 ab 0.06963711 0 2ab 0 ba 0.06963711 0 220 0 02 -0.06811758 0 a2b 0 ba -0.06699767 0 b2a 0 ab -0.06699767 0 202 0 20 -0.05898748 0 200 0 22 -0.05678229 0 b2b 0 aa 0.05520175 0 a2a 0 bb 0.05520175 Energy: -551.42027614 CI Coefficients of symmetry 2 ============================= a 2b0 0 20 -0.58588802 -0.31398500 b 2a0 0 20 0.58588802 0.31398500 0 220 a b0 0.31547682 -0.58380550 0 220 b a0 -0.31547682 0.58380550 b 2a2 0 00 -0.08767802 -0.04671764 a 2b2 0 00 0.08767802 0.04671764 0 2ab a b0 0.04762877 -0.08703532 0 2ba b a0 0.04762877 -0.08703532 a bab 0 20 0.07789508 0.04345299 b aba 0 20 0.07789508 0.04345299 0 b2b a a0 -0.03969023 0.07313934 0 a2a b b0 -0.03969023 0.07313934 0 200 a 2b 0.03058997 -0.07199593 0 200 b 2a -0.03058997 0.07199593 a 2a0 0 bb 0.06088933 0.03943573 b 2b0 0 aa 0.06088933 0.03943573 0 2ba a b0 -0.01061630 0.05793398 0 2ab b a0 -0.01061630 0.05793398 a 2b0 0 ab -0.05670076 -0.02610787 b 2a0 0 ba -0.05670076 -0.02610787 0 a2b a b0 0.02821692 -0.05299804 0 b2a b a0 0.02821692 -0.05299804 a 2b0 0 02 0.05258701 0.02832069 b 2a0 0 02 -0.05258701 -0.02832069 0 ba0 a 2b -0.02770108 0.05250179 0 ab0 b 2a -0.02770108 0.05250179 Energy: -551.20786664 -551.20370584 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 * 40.84 9.48 31.24 0.01 REAL TIME * 47.47 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: 7 Maximum number of spin couplings: 132 Reference space: 104 conf 139 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 23086 conf 95035 CSFs N-2 el internal: 8421 conf 47566 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.00 sec, npass= 1 Memory used: 4.53 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42027614 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 95035 Number of internal configurations: 15795 Number of singly external configurations: 6830845 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10154673 Total number of uncontracted configurations: 580090702 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -16.36030031 Zeroth-order total energy: -456.89876956 First-order energy: -94.52150658 Diagonal Coupling coefficients finished. Storage: 8213984 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 935196 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 1.06368466 -0.01910540 -551.43938154 -0.01910540 -0.73372598 0.64D-01 0.17D+00 7.21 2 1 1 1.23058189 -0.78038932 -552.20066546 -0.76128392 0.00514738 0.67D-03 0.69D-03 15.33 3 1 1 1.21788457 -0.77895287 -552.19922901 0.00143645 -0.00111942 0.12D-04 0.80D-05 23.43 4 1 1 1.21881979 -0.77926214 -552.19953828 -0.00030927 0.00011415 0.27D-06 0.15D-06 31.55 5 1 1 1.21873857 -0.77923826 -552.19951440 0.00002388 -0.00001595 0.59D-08 0.32D-08 39.64 6 1 1 1.21874887 -0.77924137 -552.19951751 -0.00000311 0.00000206 0.15D-09 0.75D-10 47.75 7 1 1 1.21874758 -0.77924098 -552.19951712 0.00000039 -0.00000029 0.36D-11 0.18D-11 55.85 8 1 1 1.21874777 -0.77924103 -552.19951717 -0.00000006 0.00000004 0.93D-13 0.46D-13 63.92 Energies without level shift correction: 8 1 1 1.21874777 -0.71361670 -552.13389284 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00441760 0.00244439 Space S -0.12646048 0.05695314 Space P -0.58273862 0.15935024 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 10.3% 6.2% P 0.1% 69.8% 1.4% Initialization: 7.2% Other: 1.8% Total CPU: 63.9 seconds ===================================== gnormi= 1.00244439 gnorms= 0.05695314 gnormp= 0.15935024 gnorm= 1.21874777 ecorri= -0.00441760 ecorrs= -0.12646048 ecorrp= -0.58273862 ecorr= -0.77924103 Reference coefficients greater than 0.0500000 ============================================= 22222202202222020 0.9600024 22222202222222000 -0.1560563 22222202/\22220/\ -0.1184966 2222220/2/22220\\ 0.0956125 2222220/2\22220/\ 0.0787931 22222202202222002 -0.0681174 2222220/\02222022 -0.0600645 22222202022222020 -0.0589871 22222202002222022 -0.0567826 22222202/\2222020 -0.0553685 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 0.00244439 -0.00441760 0.76959333 Singles 0.05695314 -0.12646047 -0.27617961 Pairs 0.15935024 -0.58273862 -1.27265475 Total 1.21874777 -0.71361669 -0.77924103 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42027614 Nuclear energy 202.70065094 Kinetic energy 551.93966756 One electron energy -1159.36815621 Two electron energy 404.46798809 Virial quotient -1.00047079 Correlation energy -0.77924103 !RSPT2 STATE 1.1 Energy -552.199517174403 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33409638 Dipole moment /Debye 0.00000000 0.00000000 -0.84913267 !RSPT expec <1.1|H|1.1> -552.078780473253 Correlation energy -0.80255066 !RSPT3 STATE 1.1 Energy -552.222826804471 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 * 276.89 236.05 9.48 31.24 0.01 REAL TIME * 287.63 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: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 23042 conf 60410 CSFs N-1 el internal: 20546 conf 93035 CSFs N-2 el internal: 6915 conf 46105 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.20786664 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 93035 Number of internal configurations: 15165 Number of singly external configurations: 6743805 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10067003 Total number of uncontracted configurations: 562004340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -19.40395588 Zeroth-order total energy: -459.94242512 First-order energy: -91.26544151 Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.06460666 -0.01938200 -551.22724864 -0.01938200 -0.68107047 0.65D-01 0.15D+00 4.33 2 1 1 1.21800315 -0.75851960 -551.96638624 -0.73913760 -0.00100725 0.12D-03 0.19D-03 12.41 3 1 1 1.22271657 -0.76062471 -551.96849135 -0.00210511 -0.00037164 0.20D-05 0.52D-06 20.48 4 1 1 1.22294339 -0.76069664 -551.96856328 -0.00007193 -0.00001256 0.20D-07 0.16D-07 28.55 5 1 1 1.22295747 -0.76070091 -551.96856755 -0.00000427 -0.00000259 0.72D-09 0.18D-09 36.69 6 1 1 1.22295892 -0.76070134 -551.96856798 -0.00000043 -0.00000019 0.13D-10 0.87D-11 44.71 7 1 1 1.22295912 -0.76070140 -551.96856804 -0.00000006 -0.00000003 0.52D-12 0.15D-12 52.76 Energies without level shift correction: 7 1 1 1.22295912 -0.69381367 -551.90168031 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00567143 0.00325768 Space S -0.13480010 0.06587943 Space P -0.55334214 0.15382201 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 10.6% 6.6% P 0.2% 72.3% 1.4% Initialization: 0.9% Other: 1.8% Total CPU: 52.8 seconds ===================================== gnormi= 1.00325768 gnorms= 0.06587943 gnormp= 0.15382201 gnorm= 1.22295912 ecorri= -0.00567143 ecorrs= -0.13480010 ecorrp= -0.55334214 ecorr= -0.76070140 Reference coefficients greater than 0.0500000 ============================================= 222222/2\02222020 0.8285679 22222202202222/\0 -0.4461570 222222/2\22222000 -0.1239944 222222/\/\2222020 -0.1147778 222222/2/022220\\ -0.1054633 222222//\/22220\\ -0.0780768 222222/2\02222002 -0.0743693 222222//\\2222020 0.0710353 2222220/2/2222\\0 0.0687456 222222/\2022220/\ -0.0644144 22222202//2222\\0 0.0641076 222222/20\22220/\ -0.0594717 222222/22\2222000 0.0585606 22222202/\2222/\0 -0.0582459 222222/\//22220\\ -0.0547214 222222//\\22220/\ -0.0530615 222222/0\22222020 -0.0528408 222222/2\022220/\ 0.0525123 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 0.00325768 -0.00567143 0.74826499 Singles 0.06587943 -0.13480009 -0.29559124 Pairs 0.15382201 -0.55334212 -1.21337515 Total 1.22295912 -0.69381365 -0.76070140 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20786664 Nuclear energy 202.70065094 Kinetic energy 551.38052137 One electron energy -1153.35796912 Two electron energy 398.68875014 Virial quotient -1.00106650 Correlation energy -0.76070140 !RSPT2 STATE 1.2 Energy -551.968568041108 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.27060564 Dipole moment /Debye 0.00000000 0.00000000 -3.22934587 !RSPT expec <1.2|H|1.2> -551.844237991179 Correlation energy -0.77825616 !RSPT3 STATE 1.2 Energy -551.986122797092 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 * 495.51 218.61 236.05 9.48 31.24 0.01 REAL TIME * 509.05 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 44 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 23042 conf 60410 CSFs N-1 el internal: 20546 conf 93035 CSFs N-2 el internal: 6915 conf 46105 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -551.20370584 1 -551.20786664 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 93035 Number of internal configurations: 15165 Number of singly external configurations: 6743805 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10067003 Total number of uncontracted configurations: 562004340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -19.35739788 Zeroth-order total energy: -459.89586713 First-order energy: -91.30783872 Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.06611244 -0.01983373 -551.22353958 -0.01983373 -0.68705944 0.66D-01 0.15D+00 5.79 2 1 2 1.22144406 -0.76519293 -551.96889877 -0.74535919 -0.00086426 0.13D-03 0.17D-03 13.87 3 1 2 1.22585356 -0.76719106 -551.97089690 -0.00199813 -0.00038708 0.20D-05 0.50D-06 21.94 4 1 2 1.22605661 -0.76725594 -551.97096179 -0.00006488 -0.00001318 0.20D-07 0.18D-07 30.07 5 1 2 1.22606940 -0.76725983 -551.97096568 -0.00000389 -0.00000281 0.83D-09 0.23D-09 38.13 6 1 2 1.22607074 -0.76726023 -551.97096608 -0.00000040 -0.00000021 0.20D-10 0.12D-10 46.16 7 1 2 1.22607094 -0.76726029 -551.97096613 -0.00000006 -0.00000004 0.85D-12 0.27D-12 54.19 Energies without level shift correction: 7 1 2 1.22607094 -0.69943901 -551.90314485 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00563868 0.00326683 Space S -0.13662831 0.06699713 Space P -0.55717202 0.15580697 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 10.3% 6.4% P 0.1% 70.3% 1.4% Initialization: 0.8% Other: 1.8% Total CPU: 54.2 seconds ===================================== gnormi= 1.00326683 gnorms= 0.06699713 gnormp= 0.15580697 gnorm= 1.22607094 ecorri= -0.00563868 ecorrs= -0.13662831 ecorrp= -0.55717202 ecorr= -0.76726029 Reference coefficients greater than 0.0500000 ============================================= 22222202202222/\0 0.8256257 222222/2\02222020 0.4440418 22222202/\2222/\0 0.1449691 2222220/2/2222\\0 -0.1266810 22222202002222/2\ 0.1018178 2222220/\02222/2\ 0.0741500 22222202/\2222/0\ -0.0727353 22222202022222/\0 -0.0701369 222222/2/022220\\ -0.0683047 222222/2\22222000 -0.0660684 222222/\/\2222020 -0.0636022 22222202002222/\2 -0.0633086 222222/\202222020 0.0607107 22222202202222/0\ -0.0587955 2222220/\02222/\2 -0.0578067 2222220//02222\2\ 0.0534403 22222200222222/\0 -0.0527668 22222202//2222\\0 -0.0504051 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00326683 -0.00563868 0.75488938 Singles 0.06699713 -0.13662830 -0.29975300 Pairs 0.15580697 -0.55717200 -1.22239667 Total 1.22607094 -0.69943898 -0.76726029 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20370584 Nuclear energy 202.70065094 Kinetic energy 551.46097872 One electron energy -1153.77929283 Two electron energy 399.10767576 Virial quotient -1.00092479 Correlation energy -0.76726029 !RSPT2 STATE 2.2 Energy -551.970966134534 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.85598684 Dipole moment /Debye 0.00000000 0.00000000 -4.71713903 !RSPT expec <2.2|H|2.2> -551.843158254028 Correlation energy -0.78401402 !RSPT3 STATE 2.2 Energy -551.987719869773 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 * 716.05 220.54 218.61 236.05 9.48 31.24 0.01 REAL TIME * 732.47 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: 7 Maximum number of spin couplings: 132 Reference space: 104 conf 139 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 23086 conf 95035 CSFs N-2 el internal: 8421 conf 47566 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 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 -551.42027614 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.51D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 95035 Number of internal configurations: 15795 Number of singly external configurations: 6830845 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10154673 Total number of uncontracted configurations: 580090702 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -9.93544955 Zeroth-order total energy: -450.47391879 First-order energy: -100.94635735 Diagonal Coupling coefficients finished. Storage: 8213984 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 935196 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 1.05806222 -0.01741866 -551.43769481 -0.01741866 -0.72856777 0.58D-01 0.17D+00 3.11 2 1 1 1.22557616 -0.77479083 -552.19506697 -0.75737216 0.00457452 0.45D-03 0.63D-03 11.26 3 1 1 1.21307815 -0.77319545 -552.19347159 0.00159538 -0.00098309 0.70D-05 0.59D-05 19.41 4 1 1 1.21395299 -0.77347976 -552.19375590 -0.00028431 0.00009171 0.11D-06 0.93D-07 27.56 5 1 1 1.21388385 -0.77345929 -552.19373543 0.00002047 -0.00001215 0.22D-08 0.16D-08 35.67 6 1 1 1.21389168 -0.77346168 -552.19373782 -0.00000239 0.00000143 0.42D-10 0.32D-10 43.78 7 1 1 1.21389083 -0.77346142 -552.19373756 0.00000026 -0.00000019 0.92D-12 0.66D-12 51.89 8 1 1 1.21389094 -0.77346145 -552.19373759 -0.00000003 0.00000002 0.20D-13 0.15D-13 59.99 Energies without level shift correction: 8 1 1 1.21389094 -0.70929417 -552.12957031 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428754 0.00227549 Space S -0.12298962 0.05281556 Space P -0.58201701 0.15879989 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 11.0% 6.7% P 0.2% 74.6% 1.5% Initialization: 0.8% Other: 1.8% Total CPU: 60.0 seconds ===================================== gnormi= 1.00227549 gnorms= 0.05281556 gnormp= 0.15879989 gnorm= 1.21389094 ecorri= -0.00428754 ecorrs= -0.12298962 ecorrp= -0.58201701 ecorr= -0.77346145 Reference coefficients greater than 0.0500000 ============================================= 22222202202222020 0.9600024 22222202222222000 -0.1560563 22222202/\22220/\ -0.1184966 2222220/2/22220\\ 0.0956125 2222220/2\22220/\ 0.0787931 22222202202222002 -0.0681174 2222220/\02222022 -0.0600645 22222202022222020 -0.0589871 22222202002222022 -0.0567826 22222202/\2222020 -0.0553685 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 0.00227549 -0.00428754 0.76411061 Singles 0.05281556 -0.12298962 -0.26823209 Pairs 0.15879989 -0.58201701 -1.26933998 Total 1.21389094 -0.70929417 -0.77346145 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42027614 Nuclear energy 202.70065094 Kinetic energy 552.00866669 One electron energy -1159.57802288 Two electron energy 404.68363434 Virial quotient -1.00033527 Correlation energy -0.77346145 !RSPT2 STATE 1.1 Energy -552.193737593836 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33063151 Dipole moment /Debye 0.00000000 0.00000000 -0.84032642 !RSPT expec <1.1|H|1.1> -552.080945729150 Correlation energy -0.80198082 !RSPT3 STATE 1.1 Energy -552.222256956757 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 * 948.61 232.56 220.54 218.61 236.05 9.48 31.24 0.01 REAL TIME * 968.18 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: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 23042 conf 60410 CSFs N-1 el internal: 20546 conf 93035 CSFs N-2 el internal: 6915 conf 46105 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.20786664 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 93035 Number of internal configurations: 15165 Number of singly external configurations: 6743805 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10067003 Total number of uncontracted configurations: 562004340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -13.31467447 Zeroth-order total energy: -453.85314372 First-order energy: -97.35472292 Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.05499133 -0.01649740 -551.22436404 -0.01649740 -0.66952839 0.55D-01 0.15D+00 4.29 2 1 1 1.20417038 -0.74227201 -551.95013865 -0.72577461 -0.00083389 0.73D-04 0.16D-03 12.36 3 1 1 1.20857230 -0.74420027 -551.95206691 -0.00192826 -0.00031875 0.89D-06 0.34D-06 20.43 4 1 1 1.20876141 -0.74425965 -551.95212629 -0.00005938 -0.00000939 0.39D-08 0.55D-08 28.49 5 1 1 1.20876992 -0.74426223 -551.95212886 -0.00000258 -0.00000177 0.82D-10 0.36D-10 36.54 6 1 1 1.20877063 -0.74426243 -551.95212907 -0.00000021 -0.00000010 0.71D-12 0.80D-12 44.59 7 1 1 1.20877069 -0.74426245 -551.95212909 -0.00000002 -0.00000001 0.18D-13 0.85D-14 52.63 Energies without level shift correction: 7 1 1 1.20877069 -0.68163125 -551.88949788 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00528578 0.00274983 Space S -0.12700162 0.05582502 Space P -0.54934385 0.15019585 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 10.5% 6.6% P 0.2% 72.4% 1.4% Initialization: 0.8% Other: 1.8% Total CPU: 52.6 seconds ===================================== gnormi= 1.00274983 gnorms= 0.05582502 gnormp= 0.15019585 gnorm= 1.20877069 ecorri= -0.00528578 ecorrs= -0.12700162 ecorrp= -0.54934385 ecorr= -0.74426245 Reference coefficients greater than 0.0500000 ============================================= 222222/2\02222020 0.8285679 22222202202222/\0 -0.4461570 222222/2\22222000 -0.1239944 222222/\/\2222020 -0.1147778 222222/2/022220\\ -0.1054633 222222//\/22220\\ -0.0780768 222222/2\02222002 -0.0743693 222222//\\2222020 0.0710353 2222220/2/2222\\0 0.0687456 222222/\2022220/\ -0.0644144 22222202//2222\\0 0.0641076 222222/20\22220/\ -0.0594717 222222/22\2222000 0.0585606 22222202/\2222/\0 -0.0582459 222222/\//22220\\ -0.0547214 222222//\\22220/\ -0.0530615 222222/0\22222020 -0.0528408 222222/2\022220/\ 0.0525123 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 0.00274983 -0.00528578 0.73271951 Singles 0.05582502 -0.12700162 -0.27734214 Pairs 0.15019585 -0.54934383 -1.19963982 Total 1.20877069 -0.68163123 -0.74426245 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20786664 Nuclear energy 202.70065094 Kinetic energy 551.33407434 One electron energy -1153.26587377 Two electron energy 398.61309373 Virial quotient -1.00112102 Correlation energy -0.74426245 !RSPT2 STATE 1.2 Energy -551.952129089983 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -1.30127394 Dipole moment /Debye 0.00000000 0.00000000 -3.30729181 !RSPT expec <1.2|H|1.2> -551.849275073222 Correlation energy -0.77531572 !RSPT3 STATE 1.2 Energy -551.983182356287 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 1167.47 218.86 232.56 220.54 218.61 236.05 9.48 31.24 0.01 REAL TIME * 1189.91 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 44 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 23042 conf 60410 CSFs N-1 el internal: 20546 conf 93035 CSFs N-2 el internal: 6915 conf 46105 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 1 3 1 2 ) Number of external orbitals: 300 ( 101 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -551.20370584 1 -551.20786664 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.89D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 93035 Number of internal configurations: 15165 Number of singly external configurations: 6743805 Number of doubly external configurations: 3308033 Total number of contracted configurations: 10067003 Total number of uncontracted configurations: 562004340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23912019 Zeroth-order valence energy: -13.26517525 Zeroth-order total energy: -453.80364450 First-order energy: -97.40006135 Diagonal Coupling coefficients finished. Storage: 7771524 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 915407 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 1.05584577 -0.01675373 -551.22045958 -0.01675373 -0.67460390 0.56D-01 0.15D+00 5.81 2 1 2 1.20679809 -0.74785998 -551.95156583 -0.73110625 -0.00078024 0.87D-04 0.14D-03 13.89 3 1 2 1.21093675 -0.74968981 -551.95339565 -0.00182983 -0.00032863 0.95D-06 0.31D-06 21.95 4 1 2 1.21110711 -0.74974359 -551.95344944 -0.00005379 -0.00001050 0.50D-08 0.55D-08 30.02 5 1 2 1.21111482 -0.74974593 -551.95345178 -0.00000234 -0.00000187 0.10D-09 0.42D-10 38.08 6 1 2 1.21111552 -0.74974614 -551.95345198 -0.00000020 -0.00000012 0.11D-11 0.92D-12 46.11 7 1 2 1.21111558 -0.74974616 -551.95345200 -0.00000002 -0.00000001 0.26D-13 0.12D-13 54.15 Energies without level shift correction: 7 1 2 1.21111558 -0.68641148 -551.89011733 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00519268 0.00266718 Space S -0.12836404 0.05658427 Space P -0.55285477 0.15186413 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.9% S 10.2% 6.4% P 0.1% 70.3% 1.4% Initialization: 0.8% Other: 1.8% Total CPU: 54.1 seconds ===================================== gnormi= 1.00266718 gnorms= 0.05658427 gnormp= 0.15186413 gnorm= 1.21111558 ecorri= -0.00519268 ecorrs= -0.12836404 ecorrp= -0.55285477 ecorr= -0.74974616 Reference coefficients greater than 0.0500000 ============================================= 22222202202222/\0 0.8256257 222222/2\02222020 0.4440418 22222202/\2222/\0 0.1449691 2222220/2/2222\\0 -0.1266810 22222202002222/2\ 0.1018178 2222220/\02222/2\ 0.0741500 22222202/\2222/0\ -0.0727353 22222202022222/\0 -0.0701369 222222/2/022220\\ -0.0683047 222222/2\22222000 -0.0660684 222222/\/\2222020 -0.0636022 22222202002222/\2 -0.0633086 222222/\202222020 0.0607107 22222202202222/0\ -0.0587955 2222220/\02222/\2 -0.0578067 2222220//02222\2\ 0.0534403 22222200222222/\0 -0.0527668 22222202//2222\\0 -0.0504051 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00266718 -0.00519268 0.73840253 Singles 0.05658427 -0.12836404 -0.28041618 Pairs 0.15186413 -0.55285475 -1.20773250 Total 1.21111558 -0.68641146 -0.74974616 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20370584 Nuclear energy 202.70065094 Kinetic energy 551.43257457 One electron energy -1153.71552351 Two electron energy 399.06142057 Virial quotient -1.00094459 Correlation energy -0.74974616 !RSPT2 STATE 2.2 Energy -551.953452000701 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -1.86163387 Dipole moment /Debye 0.00000000 0.00000000 -4.73149142 !RSPT expec <2.2|H|2.2> -551.848509344740 Correlation energy -0.78093157 !RSPT3 STATE 2.2 Energy -551.984637411495 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1916.79 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 1388.08 220.61 218.86 232.56 220.54 218.61 236.05 9.48 31.24 0.01 REAL TIME * 1413.35 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.984637411495 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -551.98463741 -551.98318236 -552.22225696 -551.98771987 -551.98612280 -552.22282680 -551.20370584 ********************************************************************************************************************************** Molpro calculation terminated