Working directory : /state/partition1/1195236/molpro.uBAdDslxKx/ Global scratch directory : /state/partition1/1195236/molpro.uBAdDslxKx/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195236/molpro.uBAdDslxKx/ 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 and triplet 1A2 calculation memory,2000,m file,2,thiophene_sa2cas6_avtz_3a2.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,12,4,7,2 closed,11,1,7,0 wf,44,1,0 wf,44,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,4,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,4,2} 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(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:20:41 ********************************************************************************************************************************** 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_3a2.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) = -0.37883981 0.52365168 _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) = -551.42431061 -551.21665085 _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) = 1.79144310 1.79144310 _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 = -0.00000000 _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 0.01 REAL TIME * 0.17 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: 6.77 SEC, REAL TIME: 9.15 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.08 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 * 31.22 31.10 0.01 REAL TIME * 37.11 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 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=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 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: 2219 ( 14 closed/active, 1844 closed/virtual, 0 active/active, 361 active/virtual ) Total number of variables: 2383 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 9 8 0 -551.32048073 -551.32048073 0.00000000 0.00000010 0.00000000 0.00000000 0.51E-06 4.60 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-10) Final energy: -551.32048073 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 1.00024 3.1 2.00000 0.00000 3 1 s 1.00062 4.1 2.00000 0.00000 5 2 s 0.99860 5.1 2.00000 0.00000 5 1 pz 0.99763 6.1 2.00000 0.00000 1 2 s 0.55024 3 2 s 0.53995 5 3 s 0.40568 7.1 2.00000 0.00000 1 1 pz 0.29369 3 2 s -0.63774 5 3 s 0.62773 8.1 2.00000 0.00000 1 2 s 0.54968 1 1 py 0.33171 3 1 py 0.35414 5 3 s -0.41122 6 1 s 0.53758 9.1 2.00000 0.00000 1 1 py -0.38194 3 1 pz 0.54527 6 1 s -0.35496 8 1 s -0.54492 10.1 2.00000 0.00000 1 1 pz -0.38361 1 1 py -0.27024 3 1 py 0.79248 6 1 s -0.43120 8 1 s 0.37669 11.1 2.00000 0.00000 1 1 pz -0.36957 3 1 pz 0.31435 5 3 s 0.29004 5 2 pz 0.74452 8 1 s -0.30745 12.1 1.00000 0.00000 1 4 s -0.49689 1 3 py -0.52525 1 4 py -0.71986 3 4 s -0.51973 3 5 s -1.34626 3 3 pz 0.29396 5 5 s -0.35746 5 6 s -1.08926 6 3 s 1.06919 6 4 s 1.37363 8 3 s 0.71719 8 4 s 0.80201 1.2 2.00000 0.00000 5 1 px 0.99922 2.2 1.00000 0.00000 1 1 px 0.35450 5 2 px 0.83651 3.2 1.00000 0.00000 1 1 px -0.31528 3 1 px -0.73483 5 2 px 0.29998 4.2 1.00000 0.00000 1 1 px 0.91174 3 1 px -0.54828 5 2 px -0.49664 1.3 2.00000 0.00000 1 1 s 1.00062 2.3 2.00000 0.00000 3 1 s 1.00007 3.3 2.00000 0.00000 5 1 py 0.99459 4.3 2.00000 0.00000 1 2 s 0.75855 1 4 s -0.25738 3 2 s 0.47762 6 1 s 0.30406 5.3 2.00000 0.00000 1 2 s 0.31526 1 1 pz 0.42511 3 2 s -0.54077 5 2 py 0.29580 6 1 s 0.38427 8 1 s -0.46730 8 3 s 0.31410 6.3 2.00000 0.00000 1 4 s -0.25573 1 1 py -0.57868 1 1 pz -0.27927 3 1 pz 0.53255 6 1 s -0.54841 6 3 s 0.25506 8 1 s -0.49048 8 3 s 0.33514 7.3 2.00000 0.00000 1 5 s -0.42591 1 1 py -0.39560 1 1 pz 0.44080 3 4 s 0.27431 3 5 s 0.61337 3 1 pz -0.37322 5 2 py 0.56276 6 1 s -0.36778 8 1 s 0.44914 1.4 1.00000 0.00000 1 1 px 0.75498 3 1 px 0.44045 2.4 1.00000 0.00000 1 1 px -0.60536 3 1 px 1.06510 CI Coefficients of symmetry 1 ============================= 0 220 20 0.95723415 0 222 00 -0.16062148 0 2ab ba 0.09726477 0 2ba ab 0.09726477 0 200 22 -0.09124168 0 220 02 -0.06646098 0 202 20 -0.06057892 Energy: -551.42431061 CI Coefficients of symmetry 4 ============================= a 220 a0 0.95661573 a a2a b0 0.11669410 a 200 2a 0.11332605 a 200 a2 -0.10272179 a b2a a0 -0.09988669 a 202 a0 -0.07117045 a 2ab 0a -0.07109445 a 022 a0 -0.06837930 a 220 0a -0.06677401 a 2ab a0 0.05504114 a ba0 2a 0.05369333 Energy: -551.21665085 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.424310614498 Nuclear energy 202.70065094 Kinetic energy 551.78764807 One electron energy -1160.35909797 Two electron energy 406.23413642 Virial ratio 1.99934153 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37883973 Dipole moment /Debye 0.00000000 0.00000000 -0.96285148 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -551.216650845129 Nuclear energy 202.70065094 Kinetic energy 550.65532872 One electron energy -1153.04714549 Two electron energy 399.12984371 Virial ratio 2.00101937 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.52364809 Dipole moment /Debye 0.00000000 0.00000000 1.33089352 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> -0.378839728254 au = -0.962851476535 Debye !MCSCF expec <1.4|DMZ|1.4> 0.523648093953 au = 1.330893522628 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.03297 5 1 s 1.00003 2.1 2.00000 -11.31843 1 1 s 1.00024 3.1 2.00000 -11.28047 3 1 s 1.00062 4.1 2.00000 -9.03324 5 2 s 0.99860 5.1 2.00000 -6.71338 5 1 pz 0.99763 6.1 2.00000 -1.22153 1 2 s 0.55024 3 2 s 0.53995 5 3 s 0.40568 7.1 2.00000 -1.03072 1 1 pz 0.29369 3 2 s -0.63774 5 3 s 0.62773 8.1 2.00000 -0.81526 1 2 s 0.54968 1 1 py 0.33171 3 1 py 0.35414 5 3 s -0.41122 6 1 s 0.53758 9.1 2.00000 -0.74284 1 1 py -0.38194 3 1 pz 0.54527 6 1 s -0.35496 8 1 s -0.54492 10.1 2.00000 -0.59703 1 1 pz -0.38361 1 1 py -0.27024 3 1 py 0.79248 6 1 s -0.43120 8 1 s 0.37669 11.1 2.00000 -0.51956 1 1 pz -0.36957 3 1 pz 0.31435 5 3 s 0.29004 5 2 pz 0.74452 8 1 s -0.30745 12.1 0.50001 0.00889 1 4 s -0.49689 1 3 py -0.52525 1 4 py -0.71986 3 4 s -0.51973 3 5 s -1.34626 3 3 pz 0.29396 5 5 s -0.35746 5 6 s -1.08926 6 3 s 1.06919 6 4 s 1.37363 8 3 s 0.71719 8 4 s 0.80201 1.2 2.00000 -6.71276 5 1 px 0.99922 2.2 1.96020 -0.55246 1 1 px 0.46400 3 1 px 0.43734 5 2 px 0.53184 3.2 1.94464 -0.38108 3 1 px -0.58899 5 2 px 0.71875 4.2 0.08174 0.11119 1 1 px 0.91416 3 1 px -0.55076 5 2 px -0.48676 1.3 2.00000 -11.31846 1 1 s 1.00062 2.3 2.00000 -11.27941 3 1 s 1.00007 3.3 2.00000 -6.71394 5 1 py 0.99459 4.3 2.00000 -1.03363 1 2 s 0.75855 1 4 s -0.25738 3 2 s 0.47762 6 1 s 0.30406 5.3 2.00000 -0.79627 1 2 s 0.31526 1 1 pz 0.42511 3 2 s -0.54077 5 2 py 0.29580 6 1 s 0.38427 8 1 s -0.46730 8 3 s 0.31410 6.3 2.00000 -0.62394 1 4 s -0.25573 1 1 py -0.57868 1 1 pz -0.27927 3 1 pz 0.53255 6 1 s -0.54841 6 3 s 0.25506 8 1 s -0.49048 8 3 s 0.33514 7.3 2.00000 -0.57428 1 5 s -0.42591 1 1 py -0.39560 1 1 pz 0.44080 3 4 s 0.27431 3 5 s 0.61337 3 1 pz -0.37322 5 2 py 0.56276 6 1 s -0.36778 8 1 s 0.44914 1.4 1.45354 -0.29955 1 1 px 0.75111 3 1 px 0.44722 2.4 0.05988 0.23416 1 1 px -0.61016 3 1 px 1.06227 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 20 0.95854084 0 222 00 -0.16062148 0 2ba ab 0.07275388 0 2ab ba 0.07275388 0 220 02 -0.06688324 0 b2a ab -0.06577161 0 a2b ba -0.06577161 0 200 22 -0.05844184 0 b2b aa 0.05433602 0 a2a bb 0.05433602 0 202 20 -0.05393451 Energy: -551.42431061 CI Coefficients of symmetry 4 ============================= a 220 a0 0.95491936 a a2a b0 0.12053731 a 200 2a 0.10043106 a b2a a0 -0.08312369 a 202 a0 -0.07810169 a 2ba a0 -0.07422475 a ab0 2a 0.07410808 a 220 0a -0.07213295 a 200 a2 -0.06971204 a 022 a0 -0.06017478 a 2ba 0a 0.05665242 a 2ab 0a -0.05664251 Energy: -551.21665085 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 * 39.17 7.95 31.10 0.01 REAL TIME * 45.98 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.85 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 -551.42431061 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901154 Zeroth-order valence energy: -16.53755730 Zeroth-order total energy: -457.07591789 First-order energy: -94.34839272 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05533220 -0.01659966 -551.44091027 -0.01659966 -0.72492738 0.55D-01 0.17D+00 4.60 2 1 1 1.22505113 -0.77492216 -552.19923277 -0.75832250 0.00353434 0.47D-03 0.47D-03 6.08 3 1 1 1.21542134 -0.77374321 -552.19805382 0.00117895 -0.00087443 0.68D-05 0.38D-05 7.57 4 1 1 1.21604003 -0.77394533 -552.19825594 -0.00020212 0.00007097 0.11D-06 0.64D-07 9.06 5 1 1 1.21599863 -0.77393315 -552.19824376 0.00001219 -0.00000997 0.21D-08 0.10D-08 10.55 6 1 1 1.21600381 -0.77393470 -552.19824531 -0.00000156 0.00000108 0.41D-10 0.23D-10 12.04 7 1 1 1.21600327 -0.77393454 -552.19824515 0.00000016 -0.00000015 0.93D-12 0.46D-12 13.53 8 1 1 1.21600335 -0.77393456 -552.19824518 -0.00000002 0.00000002 0.21D-13 0.11D-13 15.02 Energies without level shift correction: 8 1 1 1.21600335 -0.70913356 -552.13344417 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00273305 0.00133188 Space S -0.11473053 0.05093862 Space P -0.59166998 0.16373285 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 8.5% 4.7% P 0.3% 50.7% 3.9% Initialization: 27.8% Other: 2.3% Total CPU: 15.0 seconds ===================================== gnormi= 1.00133188 gnorms= 0.05093862 gnormp= 0.16373285 gnorm= 1.21600335 ecorri= -0.00273305 ecorrs= -0.11473053 ecorrp= -0.59166998 ecorr= -0.77393456 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9585409 2222220222222200 -0.1606214 22222202/\2222/\ -0.1225438 2222220/2/2222\\ 0.0941129 2222220/2\2222/\ 0.0772069 2222220220222202 -0.0668831 2222220/\0222222 -0.0592304 2222220200222222 -0.0584421 22222202/\222220 -0.0569359 2222220202222220 -0.0539341 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 0.00133188 -0.00273305 0.76796897 Singles 0.05093862 -0.11473053 -0.25042934 Pairs 0.16373285 -0.59166998 -1.29147419 Total 1.21600335 -0.70913356 -0.77393456 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42431061 Nuclear energy 202.70065094 Kinetic energy 551.86827899 One electron energy -1159.16595010 Two electron energy 404.26705399 Virial quotient -1.00059791 Correlation energy -0.77393456 !RSPT2 STATE 1.1 Energy -552.198245175743 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36332452 Dipole moment /Debye 0.00000000 0.00000000 -0.92341833 !RSPT expec <1.1|H|1.1> -552.080580883052 Correlation energy -0.79802684 !RSPT3 STATE 1.1 Energy -552.222337449866 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 * 89.13 49.96 7.95 31.10 0.01 REAL TIME * 97.74 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: 4 Triplet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.21665085 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2241565 Number of doubly external configurations: 2929801 Total number of contracted configurations: 5175784 Total number of uncontracted configurations: 334216089 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901154 Zeroth-order valence energy: -19.78159734 Zeroth-order total energy: -460.31995793 First-order energy: -90.89669291 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.06086878 -0.01826063 -551.23491148 -0.01826063 -0.67857802 0.61D-01 0.15D+00 0.68 2 1 1 1.21449126 -0.75758901 -551.97423986 -0.73932838 -0.00140016 0.17D-03 0.22D-03 2.74 3 1 1 1.22140834 -0.76054318 -551.97719402 -0.00295417 -0.00036172 0.19D-05 0.85D-06 4.80 4 1 1 1.22178804 -0.76066204 -551.97731289 -0.00011887 -0.00001742 0.23D-07 0.16D-07 6.87 5 1 1 1.22181088 -0.76066896 -551.97731980 -0.00000691 -0.00000264 0.63D-09 0.21D-09 8.93 6 1 1 1.22181311 -0.76066962 -551.97732047 -0.00000066 -0.00000023 0.14D-10 0.71D-11 10.98 7 1 1 1.22181337 -0.76066970 -551.97732054 -0.00000008 -0.00000003 0.48D-12 0.15D-12 13.03 Energies without level shift correction: 7 1 1 1.22181337 -0.69412569 -551.91077653 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00432377 0.00215316 Space S -0.12891503 0.06193493 Space P -0.56088689 0.15772527 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 10.0% 10.4% P 0.2% 69.1% 3.6% Initialization: 1.5% Other: 2.5% Total CPU: 13.0 seconds ===================================== gnormi= 1.00215316 gnorms= 0.06193493 gnormp= 0.15772527 gnorm= 1.22181337 ecorri= -0.00432377 ecorrs= -0.12891503 ecorrp= -0.56088689 ecorr= -0.76066970 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9549194 222222//2/2222\0 0.1391846 222222/20022222/ 0.1004309 222222/2022222/0 -0.0781011 222222//\022222/ 0.0737383 222222/22022220/ -0.0721327 222222/2002222/2 -0.0697122 222222/2/\22220/ -0.0694308 222222/2/\2222/0 0.0679980 222222/0222222/0 -0.0601754 222222/\2/2222/0 -0.0584774 222222//\02222/2 -0.0568385 222222//2/22220\ -0.0523949 222222/2\/2222/0 -0.0519410 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00215316 -0.00432377 0.75119311 Singles 0.06193493 -0.12891502 -0.28254754 Pairs 0.15772527 -0.56088687 -1.22931528 Total 1.22181337 -0.69412566 -0.76066970 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21665085 Nuclear energy 202.70065094 Kinetic energy 551.35845971 One electron energy -1153.48734250 Two electron energy 398.80937101 Virial quotient -1.00112243 Correlation energy -0.76066970 !RSPT2 STATE 1.4 Energy -551.977320543217 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.52218556 Dipole moment /Debye 0.00000000 0.00000000 1.32717637 !RSPT expec <1.4|H|1.4> -551.857946365967 Correlation energy -0.78354345 !RSPT3 STATE 1.4 Energy -552.000194298767 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 * 148.25 59.12 49.96 7.95 31.10 0.01 REAL TIME * 158.33 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 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 -551.42431061 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901154 Zeroth-order valence energy: -10.11464572 Zeroth-order total energy: -450.65300631 First-order energy: -100.77130430 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05103558 -0.01531068 -551.43962129 -0.01531068 -0.72048164 0.51D-01 0.17D+00 0.60 2 1 1 1.22092581 -0.77002847 -552.19433908 -0.75471780 0.00312008 0.31D-03 0.43D-03 2.09 3 1 1 1.21147777 -0.76875119 -552.19306181 0.00127728 -0.00078526 0.45D-05 0.28D-05 3.59 4 1 1 1.21204281 -0.76893366 -552.19324427 -0.00018247 0.00005854 0.52D-07 0.43D-07 5.09 5 1 1 1.21200920 -0.76892374 -552.19323435 0.00000992 -0.00000804 0.93D-09 0.57D-09 6.60 6 1 1 1.21201295 -0.76892486 -552.19323548 -0.00000112 0.00000080 0.15D-10 0.11D-10 8.09 7 1 1 1.21201261 -0.76892476 -552.19323537 0.00000010 -0.00000010 0.31D-12 0.19D-12 9.58 8 1 1 1.21201265 -0.76892477 -552.19323539 -0.00000001 0.00000001 0.59D-14 0.41D-14 11.09 Energies without level shift correction: 8 1 1 1.21201265 -0.70532098 -552.12963159 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00266974 0.00126302 Space S -0.11181945 0.04766881 Space P -0.59083179 0.16308083 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 11.6% 6.3% P 0.4% 69.1% 5.3% Initialization: 1.7% Other: 3.2% Total CPU: 11.1 seconds ===================================== gnormi= 1.00126302 gnorms= 0.04766881 gnormp= 0.16308083 gnorm= 1.21201265 ecorri= -0.00266974 ecorrs= -0.11181945 ecorrp= -0.59083179 ecorr= -0.76892477 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9585409 2222220222222200 -0.1606214 22222202/\2222/\ -0.1225438 2222220/2/2222\\ 0.0941129 2222220/2\2222/\ 0.0772069 2222220220222202 -0.0668831 2222220/\0222222 -0.0592304 2222220200222222 -0.0584421 22222202/\222220 -0.0569359 2222220202222220 -0.0539341 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 0.00126302 -0.00266974 0.76310380 Singles 0.04766881 -0.11181944 -0.24380600 Pairs 0.16308083 -0.59083179 -1.28822257 Total 1.21201265 -0.70532098 -0.76892477 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42431061 Nuclear energy 202.70065094 Kinetic energy 551.91358529 One electron energy -1159.31200585 Two electron energy 404.41811952 Virial quotient -1.00050669 Correlation energy -0.76892477 !RSPT2 STATE 1.1 Energy -552.193235387089 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36101833 Dipole moment /Debye 0.00000000 0.00000000 -0.91755697 !RSPT expec <1.1|H|1.1> -552.082410612781 Correlation energy -0.79762552 !RSPT3 STATE 1.1 Energy -552.221936137621 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 * 194.29 46.04 59.12 49.96 7.95 31.10 0.01 REAL TIME * 205.78 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: 4 Triplet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.21665085 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2241565 Number of doubly external configurations: 2929801 Total number of contracted configurations: 5175784 Total number of uncontracted configurations: 334216089 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901154 Zeroth-order valence energy: -13.59181523 Zeroth-order total energy: -454.13017582 First-order energy: -97.08647503 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05302450 -0.01590735 -551.23255820 -0.01590735 -0.66933607 0.53D-01 0.15D+00 0.69 2 1 1 1.20389275 -0.74498604 -551.96163688 -0.72907869 -0.00133941 0.12D-03 0.20D-03 2.75 3 1 1 1.21062545 -0.74781029 -551.96446114 -0.00282425 -0.00032046 0.11D-05 0.65D-06 4.83 4 1 1 1.21096721 -0.74791664 -551.96456749 -0.00010635 -0.00001535 0.83D-08 0.76D-08 6.91 5 1 1 1.21098531 -0.74792211 -551.96457295 -0.00000546 -0.00000207 0.13D-09 0.72D-10 8.99 6 1 1 1.21098680 -0.74792255 -551.96457339 -0.00000044 -0.00000017 0.16D-11 0.13D-11 11.08 7 1 1 1.21098693 -0.74792259 -551.96457343 -0.00000004 -0.00000002 0.31D-13 0.17D-13 13.13 Energies without level shift correction: 7 1 1 1.21098693 -0.68462651 -551.90127735 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00412641 0.00193210 Space S -0.12260773 0.05408428 Space P -0.55789237 0.15497056 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 10.2% 10.4% P 0.2% 69.0% 3.5% Initialization: 1.4% Other: 2.5% Total CPU: 13.1 seconds ===================================== gnormi= 1.00193210 gnorms= 0.05408428 gnormp= 0.15497056 gnorm= 1.21098693 ecorri= -0.00412641 ecorrs= -0.12260773 ecorrp= -0.55789237 ecorr= -0.74792259 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9549194 222222//2/2222\0 0.1391846 222222/20022222/ 0.1004309 222222/2022222/0 -0.0781011 222222//\022222/ 0.0737383 222222/22022220/ -0.0721327 222222/2002222/2 -0.0697122 222222/2/\22220/ -0.0694308 222222/2/\2222/0 0.0679980 222222/0222222/0 -0.0601754 222222/\2/2222/0 -0.0584774 222222//\02222/2 -0.0568385 222222//2/22220\ -0.0523949 222222/2\/2222/0 -0.0519410 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00193210 -0.00412641 0.73890674 Singles 0.05408428 -0.12260773 -0.26788647 Pairs 0.15497056 -0.55789235 -1.21894286 Total 1.21098693 -0.68462648 -0.74792259 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21665085 Nuclear energy 202.70065094 Kinetic energy 551.31027746 One electron energy -1153.36624991 Two electron energy 398.70102553 Virial quotient -1.00118680 Correlation energy -0.74792259 !RSPT2 STATE 1.4 Energy -551.964573433853 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.50827515 Dipole moment /Debye 0.00000000 0.00000000 1.29182196 !RSPT expec <1.4|H|1.4> -551.861483000502 Correlation energy -0.78088332 !RSPT3 STATE 1.4 Energy -551.997534163248 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 * 253.73 59.44 46.04 59.12 49.96 7.95 31.10 0.01 REAL TIME * 266.71 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.997534163248 RS3 RS3 RS3 RS3 MULTI -551.99753416 -552.22193614 -552.00019430 -552.22233745 -551.21665085 ********************************************************************************************************************************** Molpro calculation terminated