Working directory : /state/partition1/1196275/molpro.NpFhM6B4qY/ Global scratch directory : /state/partition1/1196275/molpro.NpFhM6B4qY/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196275/molpro.NpFhM6B4qY/ 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= 0.00 sec ***,pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*) calculation addi memory,2000,m file,2,pyrid_sa2cas9_avtz_3b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,10,5,8,4 closed,10,0,8,0 wf,42,1,0 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} 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 * pyridazine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1B2(pi,pi*) calcul 64 bit serial version DATE: 25-Jan-22 TIME: 09:10:09 ********************************************************************************************************************************** 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_sa2cas9_avtz_3b2.wfu assigned. Implementation=df Size= 27.91 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) = -1.70276899 -1.56156461 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:2) = -262.82972913 -262.68206729 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 2.47306985 2.47306985 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 39.40 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 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 10.92 SEC, REAL TIME: 14.66 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.30 SEC, REAL TIME: 8.22 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 49.71 49.58 0.02 REAL TIME * 58.04 SEC DISK USED * 9.72 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: 18 ( 10 0 8 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1280 (3536 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 1716 (2280 determinants, 4536 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: 2549 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 517 active/virtual ) Total number of variables: 8365 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 30 63 0 -262.75589821 -262.75589821 -0.00000000 0.00002760 0.00000001 0.00000004 0.12E-02 7.66 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07) Final energy: -262.75589821 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99931 2.1 2.00000 0.00000 3 1 s 0.99943 3.1 2.00000 0.00000 1 1 s 0.99978 4.1 2.00000 0.00000 3 2 s 0.36425 5 2 s 0.78816 5.1 2.00000 0.00000 1 2 s 0.78739 3 2 s 0.31831 5 2 s -0.31443 6.1 2.00000 0.00000 1 2 s -0.34230 1 1 py 0.25538 3 2 s 0.60465 5 1 pz -0.25322 5 1 py 0.41381 7 1 s 0.36715 7.1 2.00000 0.00000 1 1 pz 0.43160 1 1 py -0.27372 3 1 py -0.44325 5 1 pz -0.29540 7 1 s -0.41839 9 1 s -0.48776 8.1 2.00000 0.00000 1 1 pz -0.39184 1 1 py -0.43001 3 1 pz 0.57776 5 1 pz -0.28910 5 1 py 0.47506 9.1 2.00000 0.00000 1 1 py 0.62922 3 1 py -0.30527 5 1 pz -0.45786 7 1 s -0.32498 9 1 s 0.50918 9 3 s -0.26092 10.1 2.00000 0.00000 1 1 py 0.34177 3 1 py -0.33790 5 1 pz 0.41548 5 1 py 0.60079 7 1 s -0.49416 1.2 1.00000 0.00000 1 1 px 0.42906 3 1 px 0.45738 5 1 px 0.50132 2.2 1.00000 0.00000 1 1 px 0.63004 5 1 px -0.60216 3.2 1.00000 0.00000 1 1 px -0.44167 3 1 px 0.88627 5 1 px -0.48596 4.2 1.00000 0.00000 3 1 px 0.51127 5 1 px 1.04759 5 3 px -0.78976 5.2 1.00000 0.00000 3 2 d1+ -0.35913 5 2 d2- -0.40290 1.3 2.00000 0.00000 5 1 s 0.99889 2.3 2.00000 0.00000 3 1 s 1.00011 3.3 2.00000 0.00000 1 1 s 0.99957 4.3 2.00000 0.00000 3 2 s 0.67499 5 2 s 0.57472 7 3 s -0.40422 9 3 s 0.29439 5.3 2.00000 0.00000 1 2 s -0.58951 1 1 py -0.28377 3 1 pz 0.46188 5 2 s 0.43989 9 1 s -0.34766 6.3 2.00000 0.00000 1 2 s -0.34565 1 5 s -0.26736 3 2 s 0.32735 3 4 s 0.29507 3 1 py 0.47690 5 2 s -0.31797 7 1 s 0.66479 9 1 s -0.47287 7.3 2.00000 0.00000 1 4 s -0.28181 1 5 s -0.30255 1 1 pz 0.56990 3 5 s 0.28521 3 1 py -0.49205 3 1 pz -0.26540 7 1 s -0.39651 9 1 s -0.56515 9 3 s 0.42612 8.3 2.00000 0.00000 1 5 s 0.33672 1 1 pz 0.26332 3 5 s -0.32939 3 1 pz -0.44046 5 2 s 0.41650 5 5 s 0.53702 5 1 pz 0.77627 9 3 s -0.26833 1.4 1.00000 0.00000 1 1 px 0.31903 3 1 px 0.69048 5 1 px 0.44529 2.4 1.00000 0.00000 1 1 px -0.72097 5 1 px 0.75068 3.4 1.00000 0.00000 1 1 px 0.75953 1 3 px 0.26693 3 1 px -0.76830 5 1 px 0.75147 4.4 1.00000 0.00000 1 1 px -0.38002 3 1 px 0.73984 3 3 px -0.56674 3 2 d1+ -0.48474 5 1 px 0.91780 5 3 px -0.76579 5 4 px -0.34892 CI Coefficients of symmetry 1 ============================= 22000 2000 0.93436245 20000 2200 -0.15561343 22200 0000 -0.13609837 2ba00 ab00 0.09484762 2ab00 ba00 0.09484762 2ba00 ba00 -0.07775521 2ab00 ab00 -0.07775521 ab000 2ba0 0.06688008 ba000 2ab0 0.06688008 a2b00 b0a0 -0.06285906 b2a00 a0b0 -0.06285906 22000 0200 -0.05782948 Energy: -262.82972933 CI Coefficients of symmetry 3 ============================= 2a000 2a00 0.77789776 22a00 a000 -0.50826053 a2000 20a0 -0.18980641 2a200 0a00 -0.12669010 20a00 a200 0.11376604 baa00 aab0 -0.07655378 aab00 baa0 -0.07229087 2a000 baa0 0.07087505 2b000 aaa0 -0.06766742 a0000 22a0 0.06723980 aab00 2a00 -0.06514507 aba00 aba0 -0.05842901 aaa00 2b00 0.05655497 a2200 00a0 0.05555356 a2000 a200 0.05380885 Energy: -262.68206709 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.829729331541 Nuclear energy 208.27029309 Kinetic energy 262.52201901 One electron energy -767.69675224 Two electron energy 296.59672983 Virial ratio 2.00117213 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70276209 Dipole moment /Debye 0.00000000 0.00000000 -4.32770607 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.682067088820 Nuclear energy 208.27029309 Kinetic energy 263.01783329 One electron energy -767.61456777 Two electron energy 296.66220759 Virial ratio 1.99872341 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.56158060 Dipole moment /Debye 0.00000000 0.00000000 -3.96888203 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> -1.702762088184 au = -4.327706068086 Debye !MCSCF expec <1.3|DMZ|1.3> -1.561580603426 au = -3.968882030056 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59723 5 1 s 0.99931 2.1 2.00000 -11.26880 3 1 s 0.99943 3.1 2.00000 -11.25516 1 1 s 0.99978 4.1 2.00000 -1.34100 3 2 s 0.36425 5 2 s 0.78816 5.1 2.00000 -1.10615 1 2 s 0.78740 3 2 s 0.31831 5 2 s -0.31443 6.1 2.00000 -0.88286 1 2 s -0.34229 1 1 py 0.25538 3 2 s 0.60465 5 1 pz -0.25322 5 1 py 0.41381 7 1 s 0.36715 7.1 2.00000 -0.72606 1 1 pz 0.43160 1 1 py -0.27372 3 1 py -0.44325 5 1 pz -0.29540 7 1 s -0.41839 9 1 s -0.48776 8.1 2.00000 -0.69279 1 1 pz -0.39184 1 1 py -0.43001 3 1 pz 0.57776 5 1 pz -0.28910 5 1 py 0.47506 9.1 2.00000 -0.58415 1 1 py 0.62922 3 1 py -0.30527 5 1 pz -0.45786 7 1 s -0.32498 9 1 s 0.50918 9 3 s -0.26092 10.1 2.00000 -0.47501 1 1 py 0.34177 3 1 py -0.33790 5 1 pz 0.41548 5 1 py 0.60079 7 1 s -0.49416 1.2 1.92305 -0.55233 1 1 px 0.34440 3 1 px 0.43715 5 1 px 0.56734 2.2 1.59212 -0.35263 1 1 px 0.67977 5 1 px -0.51651 3.2 0.22579 0.11708 1 1 px -0.43654 3 1 px 0.91991 5 1 px -0.40934 4.2 0.00527 0.68010 3 1 px 0.46928 5 1 px 1.07409 5 3 px -0.78103 5.2 0.00153 1.05057 3 2 d1+ -0.33860 5 2 d2- -0.40838 1.3 2.00000 -15.59647 5 1 s 0.99889 2.3 2.00000 -11.26882 3 1 s 1.00011 3.3 2.00000 -11.25388 1 1 s 0.99957 4.3 2.00000 -1.11018 3 2 s 0.67499 5 2 s 0.57472 7 3 s -0.40422 9 3 s 0.29439 5.3 2.00000 -0.89539 1 2 s -0.58951 1 1 py -0.28377 3 1 pz 0.46188 5 2 s 0.43989 9 1 s -0.34767 6.3 2.00000 -0.66111 1 2 s -0.34564 1 5 s -0.26736 3 2 s 0.32735 3 4 s 0.29507 3 1 py 0.47690 5 2 s -0.31797 7 1 s 0.66479 9 1 s -0.47288 7.3 2.00000 -0.59495 1 4 s -0.28181 1 5 s -0.30255 1 1 pz 0.56990 3 5 s 0.28521 3 1 py -0.49205 3 1 pz -0.26540 7 1 s -0.39651 9 1 s -0.56515 9 3 s 0.42612 8.3 2.00000 -0.40277 1 5 s 0.33672 1 1 pz 0.26332 3 5 s -0.32939 3 1 pz -0.44046 5 2 s 0.41650 5 5 s 0.53702 5 1 pz 0.77627 9 3 s -0.26833 1.4 1.76598 -0.35800 1 1 px 0.31405 3 1 px 0.68261 5 1 px 0.43744 2.4 0.41355 0.04562 1 1 px -0.69546 5 1 px 0.64784 3.4 0.06677 0.36339 1 1 px 0.77172 1 3 px 0.25753 3 1 px -0.80083 5 1 px 0.71481 4.4 0.00594 0.87433 1 1 px -0.40623 3 1 px 0.70107 3 3 px -0.57218 3 2 d1+ -0.47857 5 1 px 1.02316 5 3 px -0.75212 5 4 px -0.34090 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 ============================= 22000 2000 0.93438844 20000 2200 -0.14975579 22200 0000 -0.13705883 2ba00 ab00 0.08954123 2ab00 ba00 0.08954123 2ba00 ba00 -0.07720504 2ab00 ab00 -0.07720504 b2a00 a0b0 -0.06240820 a2b00 b0a0 -0.06240820 ab000 2ba0 0.06211890 ba000 2ab0 0.06211890 22000 0200 -0.05850226 Energy: -262.82972933 CI Coefficients of symmetry 3 ============================= 2a000 2a00 0.76986666 22a00 a000 -0.50719350 a2000 20a0 -0.18608835 2a200 0a00 -0.12467040 20a00 a200 0.10774486 a2000 2a00 -0.08761785 baa00 aab0 -0.07353942 aab00 baa0 -0.07207516 2a000 baa0 0.07119396 aab00 2a00 -0.06874686 2b000 aaa0 -0.06651111 a0000 22a0 0.06397906 2a000 200a 0.05765644 a2200 00a0 0.05501158 aaa00 2b00 0.05457929 aba00 aba0 -0.05424500 a2000 a200 0.05010628 Energy: -262.68206709 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 62.92 13.20 49.58 0.02 REAL TIME * 72.39 SEC DISK USED * 9.72 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: 7 Maximum number of spin couplings: 132 Reference space: 790 conf 1280 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 72618 conf 631986 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.90 sec, npass= 1 Memory used: 8.40 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.82972933 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457468 Number of singly external configurations: 72561382 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79446292 Total number of uncontracted configurations:10042828296 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50767446 Zeroth-order valence energy: -21.46253060 Zeroth-order total energy: -134.69991197 First-order energy: -128.12981736 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 14.70 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07597689 -0.02279307 -262.85252240 -0.02279307 -0.86004168 0.76D-01 0.16D+00 174.91 2 1 1 1.23333128 -0.93333864 -263.76306797 -0.91054557 0.00230879 0.18D-03 0.41D-03 381.49 3 1 1 1.23306234 -0.93511557 -263.76484490 -0.00177693 -0.00140041 0.11D-04 0.27D-05 587.97 4 1 1 1.23320079 -0.93519500 -263.76492434 -0.00007944 0.00005360 0.11D-06 0.32D-06 794.04 5 1 1 1.23321701 -0.93520105 -263.76493038 -0.00000604 -0.00003063 0.15D-07 0.40D-08 1000.29 6 1 1 1.23322011 -0.93520203 -263.76493136 -0.00000099 0.00000143 0.23D-09 0.54D-09 1205.95 7 1 1 1.23322087 -0.93520225 -263.76493158 -0.00000022 -0.00000096 0.30D-10 0.12D-10 1421.10 Energies without level shift correction: 7 1 1 1.23322087 -0.86523599 -263.69496532 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01052722 0.00418118 Space S -0.20147697 0.07465219 Space P -0.65323180 0.15438750 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.8% S 8.8% 5.4% P 0.0% 73.1% 0.1% Initialization: 1.7% Other: 1.0% Total CPU: 1421.1 seconds ===================================== gnormi= 1.00418118 gnorms= 0.07465219 gnormp= 0.15438750 gnorm= 1.23322087 ecorri= -0.01052722 ecorrs= -0.20147697 ecorrp= -0.65323180 ecorr= -0.93520225 Reference coefficients greater than 0.0500000 ============================================= 222222222000222222000 0.9343885 22222222/\0022222/\00 -0.1667464 222222220000222222200 -0.1497555 222222222200222220000 -0.1370588 2222222/\000222222/\0 -0.1051884 2222222/2\0022222/0\0 0.0793780 2222222/2/0022222\0\0 0.0787014 222222222000222220200 -0.0585024 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 0.00418118 -0.01052722 0.91244530 Singles 0.07465219 -0.20147697 -0.43553832 Pairs 0.15438750 -0.65323183 -1.41210923 Total 1.23322087 -0.86523601 -0.93520225 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.82972933 Nuclear energy 208.27029309 Kinetic energy 263.09258955 One electron energy -767.24155497 Two electron energy 295.20633030 Virial quotient -1.00255553 Correlation energy -0.93520225 !RSPT2 STATE 1.1 Energy -263.764931584236 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68619542 Dipole moment /Debye 0.00000000 0.00000000 -4.28560055 !RSPT expec <1.1|H|1.1> -263.604507837476 Correlation energy -0.95547313 !RSPT3 STATE 1.1 Energy -263.785202459846 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 9078.08 9015.15 13.20 49.58 0.02 REAL TIME * 9111.80 SEC DISK USED * 9.72 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 764 conf 1716 CSFs N elec internal: 253176 conf 1734954 CSFs N-1 el internal: 196590 conf 2227446 CSFs N-2 el internal: 70590 conf 1235310 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.68206709 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2227446 Number of internal configurations: 808752 Number of singly external configurations: 134987214 Number of doubly external configurations: 6427442 Total number of contracted configurations: 142223408 Total number of uncontracted configurations:19633617626 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50767446 Zeroth-order valence energy: -20.83066838 Zeroth-order total energy: -134.06804976 First-order energy: -128.61401733 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 28.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5931944 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 1.07671554 -0.02301466 -262.70508175 -0.02301466 -0.85614783 0.77D-01 0.16D+00 349.46 2 1 1 1.23691086 -0.92955130 -263.61161839 -0.90653664 0.00224524 0.22D-03 0.48D-03 676.08 3 1 1 1.23660512 -0.93151681 -263.61358389 -0.00196550 -0.00155458 0.16D-04 0.38D-05 1000.12 4 1 1 1.23677157 -0.93161550 -263.61368259 -0.00009870 0.00006941 0.17D-06 0.56D-06 1318.96 5 1 1 1.23679022 -0.93162286 -263.61368995 -0.00000736 -0.00004073 0.32D-07 0.72D-08 1641.89 6 1 1 1.23679409 -0.93162411 -263.61369120 -0.00000125 0.00000222 0.49D-09 0.15D-08 1958.52 7 1 1 1.23679508 -0.93162441 -263.61369149 -0.00000029 -0.00000151 0.12D-09 0.30D-10 2266.62 8 1 1 1.23679523 -0.93162445 -263.61369154 -0.00000005 0.00000009 0.27D-11 0.74D-11 2561.37 Energies without level shift correction: 8 1 1 1.23679523 -0.86058588 -263.54265297 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01007351 0.00406241 Space S -0.19176735 0.07545738 Space P -0.65874502 0.15727544 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.7% S 9.6% 11.4% P 0.0% 65.0% 0.1% Initialization: 1.2% Other: 1.1% Total CPU: 2561.4 seconds ===================================== gnormi= 1.00406241 gnorms= 0.07545738 gnormp= 0.15727544 gnorm= 1.23679523 ecorri= -0.01007351 ecorrs= -0.19176735 ecorrp= -0.65874502 ecorr= -0.93162445 Reference coefficients greater than 0.0500000 ============================================= 22222222/000222222/00 0.7698675 222222222/0022222/000 -0.5071922 2222222/20002222220/0 -0.1860883 22222222/200222220/00 -0.1246702 222222220/0022222/200 0.1077445 22222222/00022222\//0 0.0973725 2222222/2000222222/00 -0.0876181 2222222/\/0022222//\0 0.0802447 2222222/00002222222/0 0.0639789 2222222///00222222\00 0.0630229 2222222//\00222222/00 -0.0619158 2222222//\0022222\//0 -0.0605051 22222222/00022222200/ 0.0576566 2222222///0022222\/\0 0.0566422 2222222/22002222200/0 0.0550113 2222222/200022222/200 0.0501061 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00406241 -0.01007351 0.90981427 Singles 0.07545738 -0.19176733 -0.41519423 Pairs 0.15727544 -0.65874495 -1.42624449 Total 1.23679523 -0.86058579 -0.93162445 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.68206709 Nuclear energy 208.27029309 Kinetic energy 263.53725448 One electron energy -767.12921976 Two electron energy 295.24523514 Virial quotient -1.00029004 Correlation energy -0.93162445 !RSPT2 STATE 1.3 Energy -263.613691541330 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.55394879 Dipole moment /Debye 0.00000000 0.00000000 -3.94948518 !RSPT expec <1.3|H|1.3> -263.447422454989 Correlation energy -0.94658786 !RSPT3 STATE 1.3 Energy -263.628654949867 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 23356.21 14278.14 9015.15 13.20 49.58 0.02 REAL TIME * 23434.91 SEC DISK USED * 9.72 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: 7 Maximum number of spin couplings: 132 Reference space: 790 conf 1280 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 72618 conf 631986 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) 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 -262.82972933 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457468 Number of singly external configurations: 72561382 Number of doubly external configurations: 6427442 Total number of contracted configurations: 79446292 Total number of uncontracted configurations:10042828296 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50767446 Zeroth-order valence energy: -14.08783110 Zeroth-order total energy: -127.32521247 First-order energy: -135.50451686 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4768231 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 1.07210759 -0.02163228 -262.85136161 -0.02163228 -0.85489281 0.72D-01 0.15D+00 175.54 2 1 1 1.22862360 -0.92673972 -263.75646905 -0.90510744 0.00227970 0.17D-03 0.39D-03 394.03 3 1 1 1.22832682 -0.92844158 -263.75817091 -0.00170185 -0.00134702 0.10D-04 0.26D-05 621.00 4 1 1 1.22846099 -0.92851749 -263.75824682 -0.00007591 0.00005175 0.97D-07 0.28D-06 845.69 5 1 1 1.22847482 -0.92852271 -263.75825204 -0.00000522 -0.00002870 0.12D-07 0.35D-08 1065.64 6 1 1 1.22847773 -0.92852363 -263.75825296 -0.00000092 0.00000135 0.18D-09 0.43D-09 1295.78 7 1 1 1.22847837 -0.92852381 -263.75825315 -0.00000018 -0.00000087 0.22D-10 0.89D-11 1530.67 Energies without level shift correction: 7 1 1 1.22847837 -0.85998030 -263.68970963 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01032125 0.00396954 Space S -0.19748205 0.07083546 Space P -0.65217700 0.15367336 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.6% S 8.4% 5.2% P 0.0% 74.5% 0.1% Initialization: 1.2% Other: 0.9% Total CPU: 1530.7 seconds ===================================== gnormi= 1.00396954 gnorms= 0.07083546 gnormp= 0.15367336 gnorm= 1.22847837 ecorri= -0.01032125 ecorrs= -0.19748205 ecorrp= -0.65217700 ecorr= -0.92852381 Reference coefficients greater than 0.0500000 ============================================= 222222222000222222000 0.9343885 22222222/\0022222/\00 -0.1667464 222222220000222222200 -0.1497555 222222222200222220000 -0.1370588 2222222/\000222222/\0 -0.1051884 2222222/2\0022222/0\0 0.0793780 2222222/2/0022222\0\0 0.0787014 222222222000222220200 -0.0585024 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 0.00396954 -0.01032125 0.90623605 Singles 0.07083546 -0.19748205 -0.42644415 Pairs 0.15367336 -0.65217702 -1.40831571 Total 1.22847837 -0.85998032 -0.92852381 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.82972933 Nuclear energy 208.27029309 Kinetic energy 263.08751219 One electron energy -767.24780435 Two electron energy 295.21925812 Virial quotient -1.00254950 Correlation energy -0.92852381 !RSPT2 STATE 1.1 Energy -263.758253145344 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68844247 Dipole moment /Debye 0.00000000 0.00000000 -4.29131161 !RSPT expec <1.1|H|1.1> -263.607618303362 Correlation energy -0.95561987 !RSPT3 STATE 1.1 Energy -263.785349202637 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 33215.55 9859.34 14278.14 9015.15 13.20 49.58 0.02 REAL TIME * 33328.11 SEC DISK USED * 9.72 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 764 conf 1716 CSFs N elec internal: 253176 conf 1734954 CSFs N-1 el internal: 196590 conf 2227446 CSFs N-2 el internal: 70590 conf 1235310 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: 12 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 5 0 4 ) Number of external orbitals: 341 ( 112 57 114 58 ) 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: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.68206709 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2227446 Number of internal configurations: 808752 Number of singly external configurations: 134987214 Number of doubly external configurations: 6427442 Total number of contracted configurations: 142223408 Total number of uncontracted configurations:19633617626 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.24D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50767446 Zeroth-order valence energy: -13.75720543 Zeroth-order total energy: -126.99458681 First-order energy: -135.68748028 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 34.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5931944 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 1.06623218 -0.01986965 -262.70193674 -0.01986965 -0.84252472 0.66D-01 0.16D+00 370.50 2 1 1 1.22378749 -0.91199372 -263.59406081 -0.89212406 0.00218505 0.19D-03 0.41D-03 696.40 3 1 1 1.22339835 -0.91374242 -263.59580951 -0.00174870 -0.00139698 0.12D-04 0.30D-05 1032.80 4 1 1 1.22354809 -0.91382797 -263.59589506 -0.00008555 0.00006051 0.12D-06 0.37D-06 1348.92 5 1 1 1.22356039 -0.91383296 -263.59590005 -0.00000499 -0.00003334 0.17D-07 0.43D-08 1660.21 6 1 1 1.22356369 -0.91383401 -263.59590110 -0.00000105 0.00000172 0.24D-09 0.67D-09 1976.12 7 1 1 1.22356428 -0.91383418 -263.59590127 -0.00000017 -0.00000109 0.39D-10 0.11D-10 2283.50 8 1 1 1.22356440 -0.91383422 -263.59590131 -0.00000004 0.00000006 0.79D-12 0.18D-11 2599.47 Energies without level shift correction: 8 1 1 1.22356440 -0.84676490 -263.52883199 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00962921 0.00363295 Space S -0.18205861 0.06506118 Space P -0.65507708 0.15487027 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.1% S 9.4% 11.0% P 0.0% 64.8% 0.1% Initialization: 1.4% Other: 1.1% Total CPU: 2599.5 seconds ===================================== gnormi= 1.00363295 gnorms= 0.06506118 gnormp= 0.15487027 gnorm= 1.22356440 ecorri= -0.00962921 ecorrs= -0.18205861 ecorrp= -0.65507708 ecorr= -0.91383422 Reference coefficients greater than 0.0500000 ============================================= 22222222/000222222/00 0.7698675 222222222/0022222/000 -0.5071922 2222222/20002222220/0 -0.1860883 22222222/200222220/00 -0.1246702 222222220/0022222/200 0.1077445 22222222/00022222\//0 0.0973725 2222222/2000222222/00 -0.0876181 2222222/\/0022222//\0 0.0802447 2222222/00002222222/0 0.0639789 2222222///00222222\00 0.0630229 2222222//\00222222/00 -0.0619158 2222222//\0022222\//0 -0.0605051 22222222/00022222200/ 0.0576566 2222222///0022222\/\0 0.0566422 2222222/22002222200/0 0.0550113 2222222/200022222/200 0.0501061 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00363295 -0.00962921 0.89305035 Singles 0.06506118 -0.18205860 -0.39295768 Pairs 0.15487027 -0.65507703 -1.41392689 Total 1.22356440 -0.84676484 -0.91383422 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.68206709 Nuclear energy 208.27029309 Kinetic energy 263.53899121 One electron energy -767.16119105 Two electron energy 295.29499666 Virial quotient -1.00021595 Correlation energy -0.91383422 !RSPT2 STATE 1.3 Energy -263.595901307816 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.55959726 Dipole moment /Debye 0.00000000 0.00000000 -3.96384120 !RSPT expec <1.3|H|1.3> -263.453919189971 Correlation energy -0.94441075 !RSPT3 STATE 1.3 Energy -263.626477835525 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2980.16 500 700 610 900 950 970 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 11 27.91 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 48221.04 15005.49 9859.34 14278.14 9015.15 13.20 49.58 0.02 REAL TIME * 48397.68 SEC DISK USED * 9.72 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.626477835525 RS3 RS3 RS3 RS3 MULTI -263.62647784 -263.78534920 -263.62865495 -263.78520246 -262.68206709 ********************************************************************************************************************************** Molpro calculation terminated