Working directory : /state/partition1/1198767/molpro.sM5Uy4kvMy/ Global scratch directory : /state/partition1/1198767/molpro.sM5Uy4kvMy/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198767/molpro.sM5Uy4kvMy/ id : irsamc Nodes nprocs compute-1-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation memory,2000,m file,2,thioprop_sa2cas7_avtz_3as.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C -0.00382924 0.00000000 -1.25249909 C -2.27832423 0.00000000 0.15152736 C -4.26309583 0.00000000 1.29548793 S 2.81920288 0.00000000 -0.00828974 H -0.23056990 0.00000000 -3.28862183 H -5.97712967 0.00000000 2.33206931} BASIS=AVTZ INT {MULTI occ,16,5 closed,13,1 wf,36,1,0 wf,36,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.13 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thiopropynal, CASPT3(8,7)/aug-cc-pVTZ 1Ap and triplet 1As calculation 64 bit serial version DATE: 09-Feb-22 TIME: 15:29:50 ********************************************************************************************************************************** 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 thioprop_sa2cas7_avtz_3as.wfu assigned. Implementation=df Size= 20.07 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 = 36.00000000 _PROGRAM = MULTI _DMX(1:2) = -0.74929784 -0.11530339 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.20107782 -0.15715302 _DMX_SCF = -0.96095538 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.20345835 _HOMO = 15.10000000 _EHOMO = -0.35521203 _LUMO = 4.20000000 _ELUMO = 0.02172026 _ENERGY(1:2) = -512.34874635 -512.28063412 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 115.82702136 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOPROPYNAL/molpro.xml _PGROUP = Cs _TIME = 12:38:11 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -4.96039900 -4.96039900 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.15041446 1.15041446 _DMX_NUC(1:2) = -0.37194929 -0.37194929 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.07790884 0.07790884 _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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.18 0.02 REAL TIME * 0.56 SEC DISK USED * 31.55 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 Cs ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 -0.003829240 0.000000000 -1.252499090 2 C 6.00 -2.278324230 0.000000000 0.151527360 3 C 6.00 -4.263095830 0.000000000 1.295487930 4 S 16.00 2.819202880 0.000000000 -0.008289740 5 H 1.00 -0.230569900 0.000000000 -3.288621830 6 H 1.00 -5.977129670 0.000000000 2.332069310 Bond lengths in Bohr (Angstrom) 1-2 2.672941775 1-4 3.085055471 1-5 2.048708652 2-3 2.290843532 3-6 2.003100837 ( 1.414459873) ( 1.632541050) ( 1.084129930) ( 1.212262191) ( 1.059995314) Bond angles 1-2-3 178.27112831 2-1-4 124.52854697 2-1-5 115.33245834 2-3-6 178.79388329 4-1-5 120.13899470 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 339 NUMBER OF SYMMETRY AOS: 299 NUMBER OF CONTRACTIONS: 234 ( 155A' + 79A" ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A' + 0A" ) NUMBER OF OUTER CORE ORBITALS: 7 ( 6A' + 1A" ) NUMBER OF VALENCE ORBITALS: 18 ( 14A' + 4A" ) NUCLEAR REPULSION ENERGY 115.82702136 Eigenvalues of metric 1 0.759E-05 0.109E-04 0.247E-04 0.284E-04 0.878E-04 0.104E-03 0.113E-03 0.195E-03 2 0.377E-03 0.755E-03 0.193E-02 0.273E-02 0.426E-02 0.467E-02 0.524E-02 0.597E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1016.070 MB (compressed) written to integral file ( 57.3%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 192697675. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 13 SEGMENT LENGTH: 15999503 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 221498490. AND WROTE 187482418. INTEGRALS IN 541 RECORDS. CPU TIME: 3.08 SEC, REAL TIME: 5.15 SEC SORT2 READ 187482418. AND WROTE 192697675. INTEGRALS IN 3876 RECORDS. CPU TIME: 5.33 SEC, REAL TIME: 6.63 SEC FILE SIZES: FILE 1: 1047.6 MBYTE, FILE 4: 2269.2 MBYTE, TOTAL: 3316.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 897.19 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 27.40 27.22 0.02 REAL TIME * 36.63 SEC DISK USED * 3.11 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: 14 ( 13 1 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 254 (617 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 300 (372 determinants, 735 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: 2637 ( 43 closed/active, 1881 closed/virtual, 0 active/active, 713 active/virtual ) Total number of variables: 3626 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 12 20 0 -512.31469024 -512.31469024 -0.00000000 0.00001279 0.00000000 0.00000001 0.24E-07 20.56 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-08) Final energy: -512.31469024 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 1.00014 3.1 2.00000 0.00000 2 1 s 0.97776 4.1 2.00000 0.00000 3 1 s 0.97823 5.1 2.00000 0.00000 4 2 s 0.99842 6.1 2.00000 0.00000 4 1 px 0.90502 4 1 pz 0.41794 7.1 2.00000 0.00000 4 1 px -0.41834 4 1 pz 0.90557 8.1 2.00000 0.00000 1 2 s 0.61101 2 2 s 0.46884 2 4 s -0.28206 3 2 s 0.25086 4 3 s 0.45401 9.1 2.00000 0.00000 2 2 s 0.51616 2 4 s -0.31631 2 1 px -0.26075 3 2 s 0.61087 4 3 s -0.41269 10.1 2.00000 0.00000 1 2 s -0.38584 1 1 px 0.35033 2 1 px -0.32975 3 2 s 0.36448 4 3 s 0.60833 5 1 s -0.26840 11.1 2.00000 0.00000 2 2 s 0.34268 3 2 s -0.30241 3 4 s -0.36628 3 1 px 0.47304 3 1 pz -0.28943 5 1 s -0.33785 6 1 s -0.66763 6 3 s 0.34810 12.1 2.00000 0.00000 1 1 pz 0.54561 2 1 px 0.42917 3 1 px -0.34073 5 1 s -0.56145 6 1 s 0.32181 13.1 2.00000 0.00000 1 1 px -0.45829 1 1 pz -0.29063 4 3 s 0.35547 4 2 px 0.62936 4 2 pz 0.25081 5 1 s 0.27602 14.1 1.00000 0.00000 2 1 px 0.31310 2 1 pz 0.54755 3 1 px 0.31958 3 1 pz 0.54446 15.1 1.00000 0.00000 4 2 px -0.37685 4 2 pz 0.88502 16.1 1.00000 0.00000 2 1 px -0.48666 2 1 pz -0.82052 3 1 px 0.47994 3 1 pz 0.81523 1.2 2.00000 0.00000 4 1 py 0.99864 2.2 1.00000 0.00000 1 1 py 0.32302 2 1 py 0.58707 3 1 py 0.50959 3.2 1.00000 0.00000 1 1 py 0.35985 3 1 py -0.32570 4 2 py 0.74188 4.2 1.00000 0.00000 1 1 py 0.73635 3 1 py -0.34328 4 2 py -0.62628 5.2 1.00000 0.00000 1 1 py -0.38732 2 1 py 0.97876 3 1 py -0.88533 CI Coefficients of symmetry 1 ============================= 220 2200 0.91944797 220 2020 -0.20563487 220 2ba0 -0.13945328 220 2ab0 0.13945328 022 2200 -0.12540113 220 0202 -0.08050107 a2b b20a -0.06130229 b2a a20b -0.06130229 220 baab 0.05406286 220 abba 0.05406286 Energy: -512.34874635 CI Coefficients of symmetry 2 ============================= 2a0 22a0 0.94368633 2a0 2a20 0.19895060 0a2 22a0 -0.12907118 2a0 02a2 -0.08608521 2a0 a2ba 0.07922782 baa a2ab -0.06481919 aab b2aa -0.06337597 Energy: -512.28063412 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -512.348746348483 Nuclear energy 115.82702136 Kinetic energy 512.27941106 One electron energy -933.68917889 Two electron energy 305.51341118 Virial ratio 2.00013535 !MCSCF STATE 1.1 Dipole moment -0.74929795 0.00000000 -0.20107776 Dipole moment /Debye -1.90440068 0.00000000 -0.51105521 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -512.280634123632 Nuclear energy 115.82702136 Kinetic energy 512.31889813 One electron energy -933.31615422 Two electron energy 305.20849873 Virial ratio 1.99992531 !MCSCF STATE 1.2 Dipole moment -0.11530347 0.00000000 -0.15715299 Dipole moment /Debye -0.29305299 0.00000000 -0.39941690 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|DMX|1.1> -0.749297950381 au = -1.904400684730 Debye !MCSCF expec <1.2|DMX|1.2> -0.115303467188 au = -0.293052986135 Debye !MCSCF expec <1.1|DMZ|1.1> -0.201077757209 au = -0.511055206167 Debye !MCSCF expec <1.2|DMZ|1.2> -0.157152992218 au = -0.399416901963 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.98256 4 1 s 1.00003 2.1 2.00000 -11.29607 1 1 s 1.00014 3.1 2.00000 -11.23466 2 1 s 0.97776 4.1 2.00000 -11.22601 3 1 s 0.97823 5.1 2.00000 -8.98458 4 2 s 0.99842 6.1 2.00000 -6.66469 4 1 px 0.90502 4 1 pz 0.41794 7.1 2.00000 -6.66358 4 1 px -0.41834 4 1 pz 0.90557 8.1 2.00000 -1.10339 1 2 s 0.61101 2 2 s 0.46884 2 4 s -0.28206 3 2 s 0.25086 4 3 s 0.45401 9.1 2.00000 -1.01165 2 2 s 0.51616 2 4 s -0.31631 2 1 px -0.26075 3 2 s 0.61087 4 3 s -0.41269 10.1 2.00000 -0.85318 1 2 s -0.38584 1 1 px 0.35033 2 1 px -0.32975 3 2 s 0.36448 4 3 s 0.60833 5 1 s -0.26840 11.1 2.00000 -0.72263 2 2 s 0.34268 3 2 s -0.30241 3 4 s -0.36628 3 1 px 0.47304 3 1 pz -0.28943 5 1 s -0.33785 6 1 s -0.66763 6 3 s 0.34810 12.1 2.00000 -0.65857 1 1 pz 0.54561 2 1 px 0.42917 3 1 px -0.34073 5 1 s -0.56145 6 1 s 0.32181 13.1 2.00000 -0.55768 1 1 px -0.45829 1 1 pz -0.29063 4 3 s 0.35547 4 2 px 0.62936 4 2 pz 0.25081 5 1 s 0.27602 14.1 1.93756 -0.40370 2 1 px 0.30681 2 1 pz 0.54792 3 1 px 0.31931 3 1 pz 0.54114 15.1 1.50027 -0.29355 4 2 px -0.37870 4 2 pz 0.88194 16.1 0.06165 0.29941 2 1 px -0.48705 2 1 pz -0.82070 3 1 px 0.47980 3 1 pz 0.81487 1.2 2.00000 -6.66349 4 1 py 0.99864 2.2 1.93520 -0.47429 1 1 py 0.44896 2 1 py 0.45301 3 1 py 0.33332 4 2 py 0.47700 3.2 1.90027 -0.37002 2 1 py -0.44155 3 1 py -0.48847 4 2 py 0.62026 4.2 0.60657 -0.04983 1 1 py 0.71401 3 1 py -0.41159 4 2 py -0.60644 5.2 0.05849 0.35107 1 1 py -0.42713 2 1 py 0.97641 3 1 py -0.86504 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 2200 0.91280612 220 2ab0 0.15031170 220 2ba0 -0.15031170 220 2020 -0.14006675 022 2200 -0.12333605 220 0220 -0.10744871 220 ba20 -0.08691058 220 ab20 0.08691058 220 a2b0 0.06673759 220 b2a0 -0.06673759 220 2002 -0.06019921 a2b 2b0a 0.05828434 b2a 2a0b 0.05828434 220 baab 0.05582453 220 abba 0.05582453 Energy: -512.34874635 CI Coefficients of symmetry 2 ============================= 2a0 22a0 0.94325097 2a0 2a20 0.13592060 2a0 a220 0.12937328 0a2 22a0 -0.12885794 2a0 a2ba 0.07443755 2a0 220a -0.06381328 aab 2baa 0.05748388 2a0 20a2 -0.05669904 baa 2aab 0.05225977 2a0 02a2 -0.05096334 Energy: -512.28063412 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 972.54 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 59.87 32.47 27.22 0.02 REAL TIME * 69.90 SEC DISK USED * 3.11 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 8 ( 7 1 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.07 sec, npass= 1 Memory used: 2.93 MW Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -512.34874635 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 115.82702136 Core energy: -559.20883820 Zeroth-order valence energy: -12.94225314 Zeroth-order total energy: -456.32406997 First-order energy: -56.02467638 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04483085 -0.01344925 -512.36219560 -0.01344925 -0.48977675 0.45D-01 0.11D+00 5.49 2 1 1 1.15437585 -0.53933455 -512.88808090 -0.52588530 -0.00023238 0.18D-03 0.16D-03 9.78 3 1 1 1.15450047 -0.54022599 -512.88897234 -0.00089144 -0.00058240 0.27D-05 0.82D-06 14.07 4 1 1 1.15464946 -0.54027875 -512.88902509 -0.00005276 -0.00000577 0.30D-07 0.18D-07 18.37 5 1 1 1.15465839 -0.54028152 -512.88902787 -0.00000277 -0.00000541 0.58D-09 0.25D-09 22.66 6 1 1 1.15466002 -0.54028201 -512.88902836 -0.00000049 -0.00000014 0.12D-10 0.51D-11 26.94 7 1 1 1.15466018 -0.54028205 -512.88902840 -0.00000004 -0.00000007 0.27D-12 0.14D-12 31.22 Energies without level shift correction: 7 1 1 1.15466018 -0.49388400 -512.84263035 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428704 0.00221741 Space S -0.10726504 0.04501113 Space P -0.38233192 0.10743165 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 8.7% 6.2% P 0.3% 63.2% 3.0% Initialization: 15.1% Other: 2.1% Total CPU: 31.2 seconds ===================================== gnormi= 1.00221741 gnorms= 0.04501113 gnormp= 0.10743165 gnorm= 1.15466018 ecorri= -0.00428704 ecorrs= -0.10726504 ecorrp= -0.38233192 ecorr= -0.54028205 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9128062 2222222202/\0 0.2125728 2222222202020 -0.1400669 2222220222200 -0.1233366 222222220/\20 0.1229096 2222222200220 -0.1074478 222222/2\2/0\ -0.0980400 222222220/2\0 0.0943812 222222220/\/\ -0.0859624 222222/2\/20\ 0.0640547 2222222202002 -0.0601994 222222220/\02 -0.0584456 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 0.00221741 -0.00428704 0.53090247 Singles 0.04501113 -0.10726504 -0.23468416 Pairs 0.10743165 -0.38233191 -0.83650037 Total 1.15466018 -0.49388399 -0.54028205 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -512.34874635 Nuclear energy 115.82702136 Kinetic energy 512.52881901 One electron energy -933.35095843 Two electron energy 304.63490866 Virial quotient -1.00070281 Correlation energy -0.54028205 !RSPT2 STATE 1.1 Energy -512.889028403379 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.70448767 0.00000000 -0.17908275 Dipole moment /Debye -1.79051176 0.00000000 -0.45515314 !RSPT expec <1.1|H|1.1> -512.838841338677 Correlation energy -0.56589318 !RSPT3 STATE 1.1 Energy -512.914639529877 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 972.54 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 150.99 91.12 32.47 27.22 0.02 REAL TIME * 163.12 SEC DISK USED * 3.11 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 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 172 conf 300 CSFs N elec internal: 5173 conf 15897 CSFs N-1 el internal: 8121 conf 48741 CSFs N-2 el internal: 6302 conf 70373 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 8 ( 7 1 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -512.28063412 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 48741 Number of internal configurations: 7968 Number of singly external configurations: 5202454 Number of doubly external configurations: 1944631 Total number of contracted configurations: 7155053 Total number of uncontracted configurations: 850839952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 115.82702136 Core energy: -559.20883820 Zeroth-order valence energy: -12.51656550 Zeroth-order total energy: -455.89838234 First-order energy: -56.38225178 Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.05092143 -0.01527643 -512.29591055 -0.01527643 -0.49809333 0.51D-01 0.11D+00 1.47 2 1 1 1.16112905 -0.54863482 -512.82926895 -0.53335840 -0.00018949 0.23D-03 0.18D-03 8.76 3 1 1 1.16153323 -0.54970746 -512.83034158 -0.00107263 -0.00062097 0.36D-05 0.11D-05 16.04 4 1 1 1.16172600 -0.54977509 -512.83040922 -0.00006763 -0.00000251 0.48D-07 0.29D-07 23.33 5 1 1 1.16173757 -0.54977869 -512.83041282 -0.00000360 -0.00000642 0.13D-08 0.41D-09 30.61 6 1 1 1.16173980 -0.54977937 -512.83041349 -0.00000067 -0.00000010 0.31D-10 0.15D-10 37.89 7 1 1 1.16174004 -0.54977944 -512.83041356 -0.00000007 -0.00000009 0.11D-11 0.35D-12 45.17 Energies without level shift correction: 7 1 1 1.16174004 -0.50125742 -512.78189155 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00355444 0.00196831 Space S -0.11379232 0.05101943 Space P -0.38391066 0.10875229 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 9.4% 10.2% P 0.2% 74.0% 2.1% Initialization: 0.9% Other: 2.0% Total CPU: 45.2 seconds ===================================== gnormi= 1.00196831 gnorms= 0.05101943 gnormp= 0.10875229 gnorm= 1.16174004 ecorri= -0.00355444 ecorrs= -0.11379232 ecorrp= -0.38391066 ecorr= -0.54977944 Reference coefficients greater than 0.0500000 ============================================= 2222222/022/0 0.9432509 2222222/02/20 0.1359203 2222222/0/220 0.1293738 2222220/222/0 -0.1288581 2222222/0/2\/ 0.0748089 2222222/0220/ -0.0638137 222222//\2//\ -0.0584421 2222222/0/\/2 -0.0570057 2222222/020/2 -0.0566992 2222222/002/2 -0.0509634 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 0.00196831 -0.00355444 0.54198240 Singles 0.05101943 -0.11379232 -0.24961496 Pairs 0.10875229 -0.38391066 -0.84214687 Total 1.16174004 -0.50125741 -0.54977944 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -512.28063412 Nuclear energy 115.82702136 Kinetic energy 512.62726324 One electron energy -933.10304265 Two electron energy 304.44560773 Virial quotient -1.00039629 Correlation energy -0.54977944 !RSPT2 STATE 1.2 Energy -512.830413558958 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.15395039 0.00000000 -0.17834857 Dipole moment /Debye -0.39127723 0.00000000 -0.45328717 !RSPT expec <1.2|H|1.2> -512.769841192871 Correlation energy -0.56833145 !RSPT3 STATE 1.2 Energy -512.848965578100 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 972.54 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 291.76 140.76 91.12 32.47 27.22 0.02 REAL TIME * 306.79 SEC DISK USED * 3.11 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 185 conf 254 CSFs N elec internal: 5334 conf 10696 CSFs N-1 el internal: 8121 conf 28252 CSFs N-2 el internal: 6600 conf 37750 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 8 ( 7 1 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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 -512.34874635 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 28252 Number of internal configurations: 5420 Number of singly external configurations: 3002988 Number of doubly external configurations: 1944631 Total number of contracted configurations: 4953039 Total number of uncontracted configurations: 456820436 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 115.82702136 Core energy: -559.20883820 Zeroth-order valence energy: -8.07884644 Zeroth-order total energy: -451.46066328 First-order energy: -60.88808307 Diagonal Coupling coefficients finished. Storage: 2172341 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 344452 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 1.04132778 -0.01239834 -512.36114468 -0.01239834 -0.48517904 0.41D-01 0.11D+00 1.11 2 1 1 1.14978493 -0.53341510 -512.88216144 -0.52101676 -0.00036854 0.14D-03 0.15D-03 5.41 3 1 1 1.14987264 -0.53424047 -512.88298681 -0.00082537 -0.00054103 0.22D-05 0.74D-06 9.70 4 1 1 1.15001463 -0.53429029 -512.88303664 -0.00004983 -0.00000752 0.21D-07 0.15D-07 13.98 5 1 1 1.15002263 -0.53429277 -512.88303912 -0.00000248 -0.00000480 0.41D-09 0.20D-09 18.27 6 1 1 1.15002412 -0.53429322 -512.88303957 -0.00000045 -0.00000015 0.79D-11 0.42D-11 22.55 7 1 1 1.15002425 -0.53429326 -512.88303961 -0.00000004 -0.00000006 0.18D-12 0.10D-12 26.84 Energies without level shift correction: 7 1 1 1.15002425 -0.48928598 -512.83803233 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00413042 0.00202351 Space S -0.10437242 0.04178863 Space P -0.38078314 0.10621211 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 10.2% 7.2% P 0.4% 73.6% 3.4% Initialization: 1.3% Other: 2.4% Total CPU: 26.8 seconds ===================================== gnormi= 1.00202351 gnorms= 0.04178863 gnormp= 0.10621211 gnorm= 1.15002425 ecorri= -0.00413042 ecorrs= -0.10437242 ecorrp= -0.38078314 ecorr= -0.53429326 Reference coefficients greater than 0.0500000 ============================================= 2222222202200 0.9128062 2222222202/\0 0.2125728 2222222202020 -0.1400669 2222220222200 -0.1233366 222222220/\20 0.1229096 2222222200220 -0.1074478 222222/2\2/0\ -0.0980400 222222220/2\0 0.0943812 222222220/\/\ -0.0859624 222222/2\/20\ 0.0640547 2222222202002 -0.0601994 222222220/\02 -0.0584456 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 0.00202351 -0.00413042 0.52527253 Singles 0.04178863 -0.10437242 -0.22794637 Pairs 0.10621211 -0.38078313 -0.83161942 Total 1.15002425 -0.48928597 -0.53429326 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -512.34874635 Nuclear energy 115.82702136 Kinetic energy 512.53108681 One electron energy -933.36686038 Two electron energy 304.65679941 Virial quotient -1.00068670 Correlation energy -0.53429326 !RSPT2 STATE 1.1 Energy -512.883039608974 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment -0.71466441 0.00000000 -0.18447910 Dipole moment /Debye -1.81637676 0.00000000 -0.46886839 !RSPT expec <1.1|H|1.1> -512.840151918697 Correlation energy -0.56512833 !RSPT3 STATE 1.1 Energy -512.913874681950 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 972.54 500 700 610 900 950 970 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 20.08 500 610 700 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 * 378.52 86.75 140.76 91.12 32.47 27.22 0.02 REAL TIME * 395.31 SEC DISK USED * 3.11 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 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 172 conf 300 CSFs N elec internal: 5173 conf 15897 CSFs N-1 el internal: 8121 conf 48741 CSFs N-2 el internal: 6302 conf 70373 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 8 ( 7 1 ) Number of closed-shell orbitals: 6 ( 6 0 ) Number of active orbitals: 7 ( 3 4 ) Number of external orbitals: 213 ( 139 74 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -512.28063412 Number of blocks in overlap matrix: 4 Smallest eigenvalue: 0.75D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 48741 Number of internal configurations: 7968 Number of singly external configurations: 5202454 Number of doubly external configurations: 1944631 Total number of contracted configurations: 7155053 Total number of uncontracted configurations: 850839952 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 115.82702136 Core energy: -559.20883820 Zeroth-order valence energy: -7.83670930 Zeroth-order total energy: -451.21852614 First-order energy: -61.06210799 Diagonal Coupling coefficients finished. Storage: 2624214 words, CPU-Time: 0.14 seconds. Energy denominators for pairs finished in 0 passes. Storage: 433001 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 1.04327719 -0.01298316 -512.29361728 -0.01298316 -0.48758407 0.43D-01 0.11D+00 1.46 2 1 1 1.15019162 -0.53482584 -512.81545997 -0.52184268 -0.00031903 0.16D-03 0.16D-03 8.76 3 1 1 1.15045319 -0.53575228 -512.81638640 -0.00092644 -0.00055119 0.24D-05 0.87D-06 16.04 4 1 1 1.15062149 -0.53581082 -512.81644494 -0.00005854 -0.00000421 0.23D-07 0.21D-07 23.33 5 1 1 1.15063003 -0.53581347 -512.81644760 -0.00000266 -0.00000522 0.56D-09 0.25D-09 30.61 6 1 1 1.15063179 -0.53581401 -512.81644813 -0.00000053 -0.00000011 0.10D-10 0.68D-11 37.89 7 1 1 1.15063193 -0.53581405 -512.81644817 -0.00000004 -0.00000006 0.30D-12 0.15D-12 45.17 Energies without level shift correction: 7 1 1 1.15063193 -0.49062447 -512.77125859 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00332562 0.00164804 Space S -0.10757358 0.04364495 Space P -0.37972527 0.10533894 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 9.4% 10.3% P 0.2% 73.9% 2.0% Initialization: 0.8% Other: 2.0% Total CPU: 45.2 seconds ===================================== gnormi= 1.00164804 gnorms= 0.04364495 gnormp= 0.10533894 gnorm= 1.15063193 ecorri= -0.00332562 ecorrs= -0.10757358 ecorrp= -0.37972527 ecorr= -0.53581405 Reference coefficients greater than 0.0500000 ============================================= 2222222/022/0 0.9432509 2222222/02/20 0.1359203 2222222/0/220 0.1293738 2222220/222/0 -0.1288581 2222222/0/2\/ 0.0748089 2222222/0220/ -0.0638137 222222//\2//\ -0.0584421 2222222/0/\/2 -0.0570057 2222222/020/2 -0.0566992 2222222/002/2 -0.0509634 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 0.00164804 -0.00332562 0.52855017 Singles 0.04364495 -0.10757357 -0.23496355 Pairs 0.10533894 -0.37972526 -0.82940067 Total 1.15063193 -0.49062445 -0.53581405 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -512.28063412 Nuclear energy 115.82702136 Kinetic energy 512.61632989 One electron energy -933.09827272 Two electron energy 304.45480319 Virial quotient -1.00039039 Correlation energy -0.53581405 !RSPT2 STATE 1.2 Energy -512.816448170738 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment -0.14294795 0.00000000 -0.17301622 Dipole moment /Debye -0.36331364 0.00000000 -0.43973457 !RSPT expec <1.2|H|1.2> -512.772253277955 Correlation energy -0.56567271 !RSPT3 STATE 1.2 Energy -512.846306833498 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 972.54 500 700 610 900 950 970 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 20.08 500 610 700 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 * 519.41 140.88 86.75 140.76 91.12 32.47 27.22 0.02 REAL TIME * 538.67 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -512.846306833498 RS3 RS3 RS3 RS3 MULTI -512.84630683 -512.91387468 -512.84896558 -512.91463953 -512.28063412 ********************************************************************************************************************************** Molpro calculation terminated