Working directory : /state/partition3/1196451/molpro.J7fvBbgCoW/ Global scratch directory : /state/partition3/1196451/molpro.J7fvBbgCoW/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition3/1196451/molpro.J7fvBbgCoW/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation memory,2000,m file,2,pyrid_sa2cas7_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.66451139 C 0.00000000 2.25494985 -1.32069889 C 0.00000000 -2.25494985 -1.32069889 C 0.00000000 2.15398594 1.30669632 C 0.00000000 -2.15398594 1.30669632 N 0.00000000 0.00000000 2.62778932 H 0.00000000 0.00000000 -4.70641516 H 0.00000000 4.05768507 -2.27625442 H 0.00000000 -4.05768507 -2.27625442 H 0.00000000 3.88059079 2.40341581 H 0.00000000 -3.88059079 2.40341581} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,10,0,7,0 wf,42,1,0 wf,42,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} 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 * pyridine, CASPT3(8,7)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation 64 bit serial version DATE: 25-Jan-22 TIME: 22:08:03 ********************************************************************************************************************************** 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 pyrid_sa2cas7_avtz_3b1.wfu assigned. Implementation=df Size= 20.59 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 = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.93616035 0.26966068 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.86903606 _HOMO = 1.40000000 _EHOMO = -0.34532764 _LUMO = 3.20000000 _ELUMO = 0.11721144 _ENERGY(1:2) = -246.84882885 -246.67801491 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 206.52197735 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 28-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDINE/molpro.xml _PGROUP = C2v _TIME = 14:26:26 _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) = 6.83380499 6.83380499 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.21266632 -2.21266632 _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 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.00 REAL TIME * 0.18 SEC DISK USED * 32.08 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 0.000000000 -2.664511390 2 C 6.00 0.000000000 2.254949850 -1.320698890 3 C 6.00 0.000000000 -2.254949850 -1.320698890 4 C 6.00 0.000000000 2.153985940 1.306696320 5 C 6.00 0.000000000 -2.153985940 1.306696320 6 N 7.00 0.000000000 0.000000000 2.627789320 7 H 1.00 0.000000000 0.000000000 -4.706415160 8 H 1.00 0.000000000 4.057685070 -2.276254420 9 H 1.00 0.000000000 -4.057685070 -2.276254420 10 H 1.00 0.000000000 3.880590790 2.403415810 11 H 1.00 0.000000000 -3.880590790 2.403415810 Bond lengths in Bohr (Angstrom) 1-2 2.625001116 1-3 2.625001116 1-7 2.041903770 2-4 2.629334384 2-8 2.040328563 ( 1.389090769) ( 1.389090769) ( 1.080528942) ( 1.391383836) ( 1.079695378) 3- 5 2.629334384 3- 9 2.040328563 4- 6 2.526844306 4-10 2.045472549 5- 6 2.526844306 ( 1.391383836) ( 1.079695378) ( 1.337148422) ( 1.082417458) ( 1.337148422) 5-11 2.045472549 ( 1.082417458) Bond angles 1-2-4 118.59171816 1-2-8 121.28142159 1-3-5 118.59171816 1-3-9 121.28142159 2- 1- 3 118.41527602 2- 1- 7 120.79236199 2- 4- 6 123.72246587 2- 4-10 120.22259829 3- 1- 7 120.79236199 3- 5- 6 123.72246587 3- 5-11 120.22259829 4- 2- 8 120.12686024 4- 6- 5 116.95635590 5- 3- 9 120.12686024 6- 4-10 116.05493584 6- 5-11 116.05493584 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 537 NUMBER OF SYMMETRY AOS: 473 NUMBER OF CONTRACTIONS: 391 ( 141A1 + 73B1 + 119B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 29 ( 13A1 + 4B1 + 10B2 + 2A2 ) NUCLEAR REPULSION ENERGY 206.52197735 Eigenvalues of metric 1 0.230E-05 0.392E-05 0.919E-05 0.107E-04 0.190E-04 0.316E-04 0.592E-04 0.676E-04 2 0.269E-03 0.130E-02 0.160E-02 0.237E-02 0.291E-02 0.333E-02 0.510E-02 0.557E-02 3 0.448E-05 0.685E-05 0.884E-05 0.118E-04 0.142E-04 0.242E-04 0.424E-04 0.927E-04 4 0.599E-03 0.113E-02 0.177E-02 0.208E-02 0.339E-02 0.408E-02 0.502E-02 0.812E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 4082.369 MB (compressed) written to integral file ( 59.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 749159450. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 24 SEGMENT LENGTH: 31999143 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 863758659. AND WROTE 737798674. INTEGRALS IN 2123 RECORDS. CPU TIME: 15.16 SEC, REAL TIME: 21.31 SEC SORT2 READ 737798674. AND WROTE 749159450. INTEGRALS IN 15573 RECORDS. CPU TIME: 9.10 SEC, REAL TIME: 11.80 SEC FILE SIZES: FILE 1: 4115.9 MBYTE, FILE 4: 8904.5 MBYTE, TOTAL: 13020.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3562.15 500 700 610 900 950 970 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 20.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 62.36 62.24 0.00 REAL TIME * 74.66 SEC DISK USED * 12.15 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: 17 ( 10 0 7 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 152 (321 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: 148 (196 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: 2612 ( 10 closed/active, 2084 closed/virtual, 0 active/active, 518 active/virtual ) Total number of variables: 3129 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 4 4 0 -246.76342188 -246.76342188 0.00000000 0.00000001 0.00000000 0.00000000 0.11E-07 11.71 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.78E-09) Final energy: -246.76342188 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 6 1 s 0.99904 2.1 2.00000 0.00000 4 1 s 1.00060 3.1 2.00000 0.00000 2 1 s 0.99695 4.1 2.00000 0.00000 1 1 s 0.99707 5.1 2.00000 0.00000 2 4 s -0.27649 4 2 s 0.53400 6 2 s 0.67253 8 3 s 0.38124 10 3 s -0.34704 6.1 2.00000 0.00000 1 2 s 0.57236 2 2 s 0.61176 6 2 s -0.33877 7.1 2.00000 0.00000 1 2 s -0.47947 2 1 pz 0.35559 4 2 s 0.42333 4 1 pz -0.26366 4 1 py 0.27281 6 2 s -0.28334 7 1 s -0.29820 10 1 s 0.27869 8.1 2.00000 0.00000 1 1 pz -0.34897 2 1 py 0.31424 4 1 pz 0.34508 4 1 py 0.32299 7 1 s 0.38064 8 1 s 0.32147 8 3 s -0.30182 10 1 s 0.48783 9.1 2.00000 0.00000 2 2 s 0.30258 2 4 s 0.26910 2 5 s 0.26615 2 1 py 0.44019 4 2 s -0.29729 4 1 py -0.28037 8 1 s 0.67167 10 1 s -0.45327 10.1 2.00000 0.00000 1 4 s -0.26439 1 1 pz 0.56160 2 1 pz -0.42247 4 1 pz 0.39706 7 1 s -0.62271 7 3 s 0.30455 10 1 s 0.29945 11.1 1.00000 0.00000 4 1 pz -0.26966 6 2 s 0.35638 6 1 pz 0.80732 1.2 1.00000 0.00000 2 1 px 0.39611 4 1 px 0.49351 6 1 px 0.43894 2.2 1.00000 0.00000 1 1 px -0.49400 2 1 px -0.42658 6 1 px 0.52435 3.2 1.00000 0.00000 1 1 px 0.51942 4 1 px -0.56491 6 1 px 0.63601 4.2 1.00000 0.00000 1 1 px -0.67618 2 1 px 0.86057 4 1 px -0.62436 6 1 px 0.41356 1.3 2.00000 0.00000 4 1 s 1.00046 2.3 2.00000 0.00000 2 1 s 1.00022 3.3 2.00000 0.00000 2 2 s 0.59038 4 2 s 0.68412 4.3 2.00000 0.00000 1 1 py -0.28044 2 2 s -0.56021 4 2 s 0.43348 4 1 pz 0.33062 6 1 py 0.39545 8 1 s -0.34202 8 3 s 0.29633 10 1 s 0.28041 5.3 2.00000 0.00000 1 1 py -0.39555 2 1 pz 0.51836 4 1 py 0.39105 4 1 pz -0.43125 6 1 py -0.43649 6.3 2.00000 0.00000 2 4 s 0.28117 2 1 py 0.41992 2 1 pz -0.37093 4 4 s 0.27739 4 1 py 0.40626 4 1 pz 0.40700 8 1 s 0.50772 10 1 s 0.51736 10 3 s -0.25230 7.3 2.00000 0.00000 1 1 py -0.45548 2 1 py 0.55328 4 1 py -0.41545 6 1 py 0.29603 8 1 s 0.51023 10 1 s -0.50294 10 3 s 0.27077 1.4 1.00000 0.00000 2 1 px 0.59966 4 1 px 0.62314 2.4 1.00000 0.00000 2 1 px -0.81440 4 1 px 0.82508 CI Coefficients of symmetry 1 ============================= 2 2200 20 0.92927557 2 2200 02 -0.14146449 2 2020 20 -0.13315668 2 2ab0 20 -0.09808652 2 2ba0 20 0.09808652 2 2bb0 aa 0.08737911 2 2aa0 bb 0.08737911 2 2ab0 ab -0.07332197 2 2ba0 ba -0.07332197 2 0220 20 -0.05452862 2 abba 20 -0.05446121 2 baab 20 -0.05446121 2 a20a bb 0.05416117 2 b20b aa 0.05416117 Energy: -246.84882885 CI Coefficients of symmetry 2 ============================= a 22a0 20 0.93234557 a 2a20 20 -0.15095989 a 22a0 02 -0.13095633 a 22b0 aa 0.11284862 a 2aba 20 -0.09101461 a 22a0 ba -0.08573963 a 2baa 20 0.07378898 a 220a ab -0.06880409 a 2a20 ab 0.06620768 a 2b20 aa -0.05948247 a b2ab aa -0.05268454 a a2aa bb -0.05167122 a a200 22 -0.05165666 Energy: -246.67801491 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -246.848828847415 Nuclear energy 206.52197735 Kinetic energy 246.69668764 One electron energy -742.00393924 Two electron energy 288.63313304 Virial ratio 2.00061671 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93616035 Dipole moment /Debye 0.00000000 0.00000000 -2.37932642 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -246.678014908885 Nuclear energy 206.52197735 Kinetic energy 246.68154750 One electron energy -741.79320654 Two electron energy 288.59321428 Virial ratio 1.99998568 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.26966064 Dipole moment /Debye 0.00000000 0.00000000 0.68536409 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> -0.936160350910 au = -2.379326424667 Debye !MCSCF expec <1.2|DMZ|1.2> 0.269660639535 au = 0.685364088228 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59333 6 1 s 0.99904 2.1 2.00000 -11.25796 4 1 s 1.00060 3.1 2.00000 -11.23092 2 1 s 0.99695 4.1 2.00000 -11.22064 1 1 s 0.99707 5.1 2.00000 -1.26469 2 4 s -0.27649 4 2 s 0.53400 6 2 s 0.67253 8 3 s 0.38124 10 3 s -0.34704 6.1 2.00000 -1.07793 1 2 s 0.57236 2 2 s 0.61176 6 2 s -0.33877 7.1 2.00000 -0.84609 1 2 s -0.47947 2 1 pz 0.35559 4 2 s 0.42333 4 1 pz -0.26366 4 1 py 0.27281 6 2 s -0.28334 7 1 s -0.29820 10 1 s 0.27869 8.1 2.00000 -0.70653 1 1 pz -0.34897 2 1 py 0.31424 4 1 pz 0.34508 4 1 py 0.32299 7 1 s 0.38064 8 1 s 0.32147 8 3 s -0.30182 10 1 s 0.48783 9.1 2.00000 -0.64570 2 2 s 0.30258 2 4 s 0.26910 2 5 s 0.26615 2 1 py 0.44019 4 2 s -0.29729 4 1 py -0.28037 8 1 s 0.67167 10 1 s -0.45327 10.1 2.00000 -0.54688 1 4 s -0.26439 1 1 pz 0.56160 2 1 pz -0.42247 4 1 pz 0.39706 7 1 s -0.62271 7 3 s 0.30455 10 1 s 0.29945 11.1 1.49857 -0.35432 4 1 pz -0.26966 6 2 s 0.35638 6 1 pz 0.80732 1.2 1.96282 -0.54633 2 1 px 0.33327 4 1 px 0.49656 6 1 px 0.52086 2.2 1.90721 -0.38174 1 1 px -0.50958 2 1 px -0.47894 6 1 px 0.47598 3.2 0.57258 0.04201 1 1 px 0.58147 2 1 px -0.27864 4 1 px -0.52534 6 1 px 0.57224 4.2 0.05430 0.38492 1 1 px -0.62841 2 1 px 0.83806 4 1 px -0.67339 6 1 px 0.46674 1.3 2.00000 -11.25798 4 1 s 1.00046 2.3 2.00000 -11.23086 2 1 s 1.00022 3.3 2.00000 -1.02701 2 2 s 0.59038 4 2 s 0.68412 4.3 2.00000 -0.85466 1 1 py -0.28044 2 2 s -0.56021 4 2 s 0.43348 4 1 pz 0.33062 6 1 py 0.39545 8 1 s -0.34202 8 3 s 0.29633 10 1 s 0.28041 5.3 2.00000 -0.65479 1 1 py -0.39555 2 1 pz 0.51836 4 1 py 0.39105 4 1 pz -0.43125 6 1 py -0.43649 6.3 2.00000 -0.59048 2 4 s 0.28117 2 1 py 0.41992 2 1 pz -0.37093 4 4 s 0.27739 4 1 py 0.40626 4 1 pz 0.40700 8 1 s 0.50772 10 1 s 0.51736 10 3 s -0.25230 7.3 2.00000 -0.51244 1 1 py -0.45548 2 1 py 0.55328 4 1 py -0.41545 6 1 py 0.29603 8 1 s 0.51023 10 1 s -0.50294 10 3 s 0.27077 1.4 1.90356 -0.33908 2 1 px 0.59879 4 1 px 0.62401 2.4 0.10097 0.16303 2 1 px -0.81504 4 1 px 0.82441 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 ============================= 2 2200 20 0.92216173 2 2200 02 -0.14040120 2 2020 20 -0.12496402 2 2ab0 20 -0.11461779 2 2ba0 20 0.11461779 2 2bb0 aa 0.08577348 2 2aa0 bb 0.08577348 2 2ab0 ab -0.07132821 2 2ba0 ba -0.07132821 2 a2b0 20 -0.06283615 2 b2a0 20 0.06283615 2 0220 20 -0.05817827 2 a20a bb 0.05270818 2 b20b aa 0.05270818 2 baab 20 -0.05099710 2 abba 20 -0.05099710 Energy: -246.84882885 CI Coefficients of symmetry 2 ============================= a 22a0 20 0.93027362 a 2a20 20 -0.14019959 a 22a0 02 -0.12961638 a 22b0 aa 0.11140719 a 220a 20 0.10214845 a 22a0 ba -0.08765927 a 2aba 20 -0.08419404 a 2baa 20 0.07608527 a 220a ab -0.07313875 a 2a20 ab 0.06448905 a 2b20 aa -0.05733803 a a200 22 -0.05105277 Energy: -246.67801491 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 79.41 17.05 62.24 0.00 REAL TIME * 95.47 SEC DISK USED * 12.15 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 127 conf 152 CSFs N elec internal: 13909 conf 30366 CSFs N-1 el internal: 19236 conf 68148 CSFs N-2 el internal: 12358 conf 62348 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.15 sec, npass= 1 Memory used: 7.17 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84882885 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68148 Number of internal configurations: 8828 Number of singly external configurations: 5579524 Number of doubly external configurations: 5521730 Total number of contracted configurations: 11110082 Total number of uncontracted configurations: 1121426966 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35590127 Zeroth-order valence energy: -20.72687199 Zeroth-order total energy: -122.56079591 First-order energy: -124.28803294 Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.06355969 -0.01906791 -246.86789676 -0.01906791 -0.84663957 0.64D-01 0.17D+00 10.39 2 1 1 1.23409744 -0.91687299 -247.76570184 -0.89780509 0.00101382 0.29D-03 0.19D-03 20.03 3 1 1 1.23367254 -0.91780223 -247.76663108 -0.00092924 -0.00078735 0.45D-05 0.75D-06 29.81 4 1 1 1.23381330 -0.91785368 -247.76668253 -0.00005145 0.00001817 0.82D-07 0.17D-07 39.60 5 1 1 1.23381101 -0.91785313 -247.76668198 0.00000055 -0.00000743 0.23D-08 0.27D-09 50.22 6 1 1 1.23381199 -0.91785342 -247.76668227 -0.00000029 0.00000041 0.74D-10 0.84D-11 60.26 Energies without level shift correction: 6 1 1 1.23381199 -0.84770983 -247.69653867 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00397461 0.00179369 Space S -0.15414101 0.06253875 Space P -0.68959421 0.16947955 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 5.9% 3.7% P 0.2% 71.0% 1.5% Initialization: 14.7% Other: 1.2% Total CPU: 60.3 seconds ===================================== gnormi= 1.00179369 gnorms= 0.06253875 gnormp= 0.16947955 gnorm= 1.23381199 ecorri= -0.00397461 ecorrs= -0.15414101 ecorrp= -0.68959421 ecorr= -0.91785342 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9221617 22222222/\02222220 -0.1620939 22222222//022222\\ 0.1485642 222222222002222202 -0.1404013 222222220202222220 -0.1249640 2222222/20/22222\\ 0.0912932 2222222/2\02222220 -0.0888636 2222222/\/\2222220 0.0825836 2222222/2/022222\\ 0.0627944 222222202202222220 -0.0581785 22222222/\022222/\ -0.0568826 222222220/\2222220 0.0552063 2222222/\202222220 0.0547274 22222222/0/22222\\ -0.0533569 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 0.00179369 -0.00397461 0.90924629 Singles 0.06253875 -0.15414091 -0.33379066 Pairs 0.16947955 -0.68959416 -1.49330906 Total 1.23381199 -0.84770968 -0.91785342 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84882885 Nuclear energy 206.52197735 Kinetic energy 247.18615782 One electron energy -741.55845125 Two electron energy 287.26979163 Virial quotient -1.00234853 Correlation energy -0.91785342 !RSPT2 STATE 1.1 Energy -247.766682268545 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.83936268 Dipole moment /Debye 0.00000000 0.00000000 -2.13330740 !RSPT expec <1.1|H|1.1> -247.611679442306 Correlation energy -0.94121409 !RSPT3 STATE 1.1 Energy -247.790042936807 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 314.11 234.70 17.05 62.24 0.00 REAL TIME * 334.57 SEC DISK USED * 12.15 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: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 68 conf 148 CSFs N elec internal: 12323 conf 43587 CSFs N-1 el internal: 14748 conf 106215 CSFs N-2 el internal: 7054 conf 107692 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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 -246.67801491 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02 Number of N-2 electron functions: 323 Number of N-1 electron functions: 106215 Number of internal configurations: 10184 Number of singly external configurations: 8775847 Number of doubly external configurations: 5502876 Total number of contracted configurations: 14288907 Total number of uncontracted configurations: 1933438031 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35590127 Zeroth-order valence energy: -20.19945944 Zeroth-order total energy: -122.03338336 First-order energy: -124.64463155 Diagonal Coupling coefficients finished. Storage: 5680901 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 665449 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 1.07244778 -0.02173433 -246.69974924 -0.02173433 -0.85601592 0.72D-01 0.17D+00 2.49 2 1 1 1.24712599 -0.93301773 -247.61103264 -0.91128340 0.00093155 0.36D-03 0.18D-03 20.63 3 1 1 1.24700726 -0.93405479 -247.61206970 -0.00103706 -0.00083056 0.69D-05 0.60D-06 38.06 4 1 1 1.24711024 -0.93409623 -247.61211114 -0.00004144 0.00001770 0.21D-06 0.21D-07 57.32 5 1 1 1.24712006 -0.93409940 -247.61211431 -0.00000317 -0.00000950 0.93D-08 0.48D-09 77.01 6 1 1 1.24712033 -0.93409948 -247.61211439 -0.00000008 0.00000050 0.63D-09 0.23D-10 94.19 Energies without level shift correction: 6 1 1 1.24712033 -0.85996338 -247.53797829 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00605749 0.00426934 Space S -0.16628717 0.07162420 Space P -0.68761871 0.17122678 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 4.8% 5.8% P 0.1% 85.2% 0.9% Initialization: 0.5% Other: 1.1% Total CPU: 94.2 seconds ===================================== gnormi= 1.00426934 gnorms= 0.07162420 gnormp= 0.17122678 gnorm= 1.24712033 ecorri= -0.00605749 ecorrs= -0.16628717 ecorrp= -0.68761871 ecorr= -0.93409948 Reference coefficients greater than 0.0500000 ============================================= 222222/22/02222220 0.9302737 222222/2/202222220 -0.1401992 222222/22/02222202 -0.1296164 222222/22/022222\/ -0.1202086 222222/220/2222220 0.1021485 222222/2/\/2222220 -0.0928174 222222/220/22222/\ -0.0844533 222222/2/2022222/\ 0.0744659 222222/22\022222// 0.0733151 222222/2\//2222220 0.0659042 222222//2//22222\\ -0.0606318 222222/2///22222\\ 0.0543170 222222//2002222222 -0.0510530 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 0.00426934 -0.00605748 0.92093983 Singles 0.07162420 -0.16628699 -0.36124487 Pairs 0.17122678 -0.68761866 -1.49379444 Total 1.24712033 -0.85996314 -0.93409948 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.67801491 Nuclear energy 206.52197735 Kinetic energy 247.26205519 One electron energy -741.34753644 Two electron energy 287.21344470 Virial quotient -1.00141574 Correlation energy -0.93409948 !RSPT2 STATE 1.2 Energy -247.612114387638 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.18071593 Dipole moment /Debye 0.00000000 0.00000000 0.45930400 !RSPT expec <1.2|H|1.2> -247.435570426383 Correlation energy -0.94476283 !RSPT3 STATE 1.2 Energy -247.622777741905 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 644.08 329.97 234.70 17.05 62.24 0.00 REAL TIME * 669.05 SEC DISK USED * 12.15 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 127 conf 152 CSFs N elec internal: 13909 conf 30366 CSFs N-1 el internal: 19236 conf 68148 CSFs N-2 el internal: 12358 conf 62348 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -246.84882885 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68148 Number of internal configurations: 8828 Number of singly external configurations: 5579524 Number of doubly external configurations: 5521730 Total number of contracted configurations: 11110082 Total number of uncontracted configurations: 1121426966 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35590127 Zeroth-order valence energy: -13.35538268 Zeroth-order total energy: -115.18930660 First-order energy: -131.65952225 Diagonal Coupling coefficients finished. Storage: 6022989 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 615898 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 1.05888771 -0.01766631 -246.86649516 -0.01766631 -0.84068905 0.59D-01 0.17D+00 2.28 2 1 1 1.22893548 -0.90979457 -247.75862342 -0.89212826 0.00068730 0.21D-03 0.17D-03 12.90 3 1 1 1.22849066 -0.91061279 -247.75944163 -0.00081821 -0.00070205 0.28D-05 0.55D-06 23.53 4 1 1 1.22862394 -0.91065981 -247.75948865 -0.00004702 0.00000944 0.33D-07 0.11D-07 37.43 5 1 1 1.22862178 -0.91065924 -247.75948809 0.00000057 -0.00000565 0.67D-09 0.12D-09 47.40 6 1 1 1.22862260 -0.91065948 -247.75948833 -0.00000024 0.00000016 0.14D-10 0.28D-11 57.94 Energies without level shift correction: 6 1 1 1.22862260 -0.84207270 -247.69090155 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00387168 0.00169105 Space S -0.15000199 0.05843996 Space P -0.68819903 0.16849158 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.4% 4.4% P 0.2% 83.0% 1.6% Initialization: 0.9% Other: 1.5% Total CPU: 57.9 seconds ===================================== gnormi= 1.00169105 gnorms= 0.05843996 gnormp= 0.16849158 gnorm= 1.22862260 ecorri= -0.00387168 ecorrs= -0.15000199 ecorrp= -0.68819903 ecorr= -0.91065948 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9221617 22222222/\02222220 -0.1620939 22222222//022222\\ 0.1485642 222222222002222202 -0.1404013 222222220202222220 -0.1249640 2222222/20/22222\\ 0.0912932 2222222/2\02222220 -0.0888636 2222222/\/\2222220 0.0825836 2222222/2/022222\\ 0.0627944 222222202202222220 -0.0581785 22222222/\022222/\ -0.0568826 222222220/\2222220 0.0552063 2222222/\202222220 0.0547274 22222222/0/22222\\ -0.0533569 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 0.00169105 -0.00387168 0.90228534 Singles 0.05843996 -0.15000194 -0.32443924 Pairs 0.16849158 -0.68819900 -1.48850558 Total 1.22862260 -0.84207262 -0.91065948 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.84882885 Nuclear energy 206.52197735 Kinetic energy 247.19107624 One electron energy -741.56817994 Two electron energy 287.28671426 Virial quotient -1.00229948 Correlation energy -0.91065948 !RSPT2 STATE 1.1 Energy -247.759488328891 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.85478282 Dipole moment /Debye 0.00000000 0.00000000 -2.17249893 !RSPT expec <1.1|H|1.1> -247.614401141270 Correlation energy -0.94059936 !RSPT3 STATE 1.1 Energy -247.789428204550 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 874.20 230.12 329.97 234.70 17.05 62.24 0.00 REAL TIME * 902.65 SEC DISK USED * 12.15 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: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 68 conf 148 CSFs N elec internal: 12323 conf 43587 CSFs N-1 el internal: 14748 conf 106215 CSFs N-2 el internal: 7054 conf 107692 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 0 5 0 ) Number of active orbitals: 7 ( 1 4 0 2 ) Number of external orbitals: 367 ( 130 69 112 56 ) 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 -246.67801491 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.54D-02 Number of N-2 electron functions: 323 Number of N-1 electron functions: 106215 Number of internal configurations: 10184 Number of singly external configurations: 8775847 Number of doubly external configurations: 5502876 Total number of contracted configurations: 14288907 Total number of uncontracted configurations: 1933438031 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 206.52197735 Core energy: -308.35590127 Zeroth-order valence energy: -13.03530653 Zeroth-order total energy: -114.86923045 First-order energy: -131.80878445 Diagonal Coupling coefficients finished. Storage: 5680901 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 665449 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 1.06284859 -0.01885458 -246.69686949 -0.01885458 -0.84310328 0.63D-01 0.17D+00 2.95 2 1 1 1.23435320 -0.91611101 -247.59412592 -0.89725643 0.00057238 0.21D-03 0.15D-03 19.16 3 1 1 1.23397242 -0.91688591 -247.59490082 -0.00077490 -0.00067744 0.29D-05 0.35D-06 36.92 4 1 1 1.23407359 -0.91692264 -247.59493755 -0.00003674 0.00000659 0.32D-07 0.97D-08 54.73 5 1 1 1.23407629 -0.91692353 -247.59493844 -0.00000089 -0.00000550 0.70D-09 0.70D-10 71.06 6 1 1 1.23407681 -0.91692368 -247.59493859 -0.00000015 0.00000011 0.15D-10 0.24D-11 88.25 Energies without level shift correction: 6 1 1 1.23407681 -0.84670064 -247.52471555 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00536575 0.00314563 Space S -0.15787631 0.06252660 Space P -0.68345858 0.16840459 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 5.2% 6.1% P 0.1% 83.8% 1.0% Initialization: 0.7% Other: 1.2% Total CPU: 88.2 seconds ===================================== gnormi= 1.00314563 gnorms= 0.06252660 gnormp= 0.16840459 gnorm= 1.23407681 ecorri= -0.00536575 ecorrs= -0.15787631 ecorrp= -0.68345858 ecorr= -0.91692368 Reference coefficients greater than 0.0500000 ============================================= 222222/22/02222220 0.9302737 222222/2/202222220 -0.1401992 222222/22/02222202 -0.1296164 222222/22/022222\/ -0.1202086 222222/220/2222220 0.1021485 222222/2/\/2222220 -0.0928174 222222/220/22222/\ -0.0844533 222222/2/2022222/\ 0.0744659 222222/22\022222// 0.0733151 222222/2\//2222220 0.0659042 222222//2//22222\\ -0.0606318 222222/2///22222\\ 0.0543170 222222//2002222222 -0.0510530 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 0.00314563 -0.00536574 0.90530206 Singles 0.06252660 -0.15787626 -0.34194023 Pairs 0.16840459 -0.68345855 -1.48028551 Total 1.23407681 -0.84670055 -0.91692368 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -246.67801491 Nuclear energy 206.52197735 Kinetic energy 247.24996479 One electron energy -741.36376018 Two electron energy 287.24684423 Virial quotient -1.00139524 Correlation energy -0.91692368 !RSPT2 STATE 1.2 Energy -247.594938589819 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.19471230 Dipole moment /Debye 0.00000000 0.00000000 0.49487688 !RSPT expec <1.2|H|1.2> -247.442463236146 Correlation energy -0.94338793 !RSPT3 STATE 1.2 Energy -247.621402838541 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3698.34 500 700 610 900 950 970 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 20.60 500 610 700 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 * 1208.18 333.97 230.12 329.97 234.70 17.05 62.24 0.00 REAL TIME * 1240.95 SEC DISK USED * 12.15 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -247.621402838541 RS3 RS3 RS3 RS3 MULTI -247.62140284 -247.78942820 -247.62277774 -247.79004294 -246.67801491 ********************************************************************************************************************************** Molpro calculation terminated