Working directory : /state/partition1/1198137/molpro.5e9Twp8lda/ Global scratch directory : /state/partition1/1198137/molpro.5e9Twp8lda/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198137/molpro.5e9Twp8lda/ 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 ***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states memory,2000,m file,2,c4h2_cas8_avtz_delta.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.29447700 C 0.00000000 0.00000000 -1.29447700 C 0.00000000 0.00000000 3.58448429 C 0.00000000 0.00000000 -3.58448429 H 0.00000000 0.00000000 5.58943003 H 0.00000000 0.00000000 -5.58943003} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,5,0 wf,26,8,0 state,2 weight,0,1 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,0} {RS3,shift=0.3 wf,26,8,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0 state,1,2} Commands initialized (810), CPU time= 0.01 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 * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) stat 64 bit serial version DATE: 07-Feb-22 TIME: 09:56:20 ********************************************************************************************************************************** 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 c4h2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.43 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 = 26.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.37015986 _LUMO = 5.50000000 _ELUMO = 0.03481096 _ENERGY(1:3) = -152.67977382 -152.44508685 -152.44508685 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 77.04494370 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 06-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/DIACETYLENE/molpro.xml _PGROUP = D2h _TIME = 14:59:33 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = 0.00000000 -0.00000000 -0.00000000 _LZLZ(1:3) = -0.00000000 4.00000000 4.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.20 0.02 REAL TIME * 0.42 SEC DISK USED * 30.91 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 1.294477000 2 C 6.00 0.000000000 0.000000000 -1.294477000 3 C 6.00 0.000000000 0.000000000 3.584484290 4 C 6.00 0.000000000 0.000000000 -3.584484290 5 H 1.00 0.000000000 0.000000000 5.589430030 6 H 1.00 0.000000000 0.000000000 -5.589430030 Bond lengths in Bohr (Angstrom) 1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740 ( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595) Bond angles 1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au ) NUCLEAR REPULSION ENERGY 77.04494370 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02 2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00 5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03 6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 406.323 MB (compressed) written to integral file ( 82.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.63 SEC, REAL TIME: 3.40 SEC SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.14 SEC, REAL TIME: 2.49 SEC FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 325.40 500 700 610 900 950 970 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 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 13.92 13.72 0.02 REAL TIME * 16.41 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 9 ( 5 0 0 0 4 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 468 (1252 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=5 Number of states: 1 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) State symmetry 3 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8 Number of states: 2 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 Weight factors for state symmetry 3: 0.00000 0.33333 Number of orbital rotations: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual ) Total number of variables: 5500 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 10 65 0 -152.52331584 -152.52331584 -0.00000000 0.00004609 0.00000000 0.00000004 0.49E-07 0.93 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.96E-08) Final energy: -152.52331584 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99538 2.1 2.00000 0.00000 3 1 s 0.99446 3.1 2.00000 0.00000 1 2 s 0.83135 1 4 s -0.66501 1 5 s -0.31581 3 2 s 0.54748 3 4 s 0.43160 3 1 pz -0.25415 4.1 2.00000 0.00000 1 2 s -0.41884 1 4 s -0.47234 1 1 pz 0.67708 1 3 pz -0.35056 3 2 s 0.60295 3 4 s 0.37336 5 1 s 0.38739 5.1 2.00000 0.00000 1 1 pz -0.60075 3 1 pz 0.69934 5 1 s 0.67611 5 3 s -0.34035 1.2 1.00000 0.00000 1 1 px 0.70955 3 1 px 0.50414 2.2 1.00000 0.00000 1 1 px -0.56640 3 1 px 0.81460 1.3 1.00000 0.00000 1 1 py 0.70955 3 1 py 0.50414 2.3 1.00000 0.00000 1 1 py -0.56640 3 1 py 0.81460 1.5 2.00000 0.00000 1 1 s 0.99352 2.5 2.00000 0.00000 3 1 s -0.99448 3.5 2.00000 0.00000 1 2 s 0.57241 1 5 s -0.25696 1 1 pz 0.41343 3 2 s 0.75334 3 4 s -0.39360 3 1 pz -0.28927 4.5 2.00000 0.00000 1 2 s -0.33552 1 3 pz -0.76435 3 2 s 0.32165 3 4 s 1.10048 3 5 s 0.30421 3 1 pz 0.65847 3 3 pz -0.36540 5 1 s 0.75815 5 3 s -0.32747 1.6 1.00000 0.00000 1 1 px 0.54180 3 1 px 0.72900 2.6 1.00000 0.00000 1 1 px -1.17312 1 3 px -0.25800 3 1 px 0.83123 1.7 1.00000 0.00000 1 1 py 0.54180 3 1 py 0.72900 2.7 1.00000 0.00000 1 1 py -1.17312 1 3 py -0.25800 3 1 py 0.83123 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.93402145 20 22 20 00 -0.11469585 22 20 00 20 -0.11469585 2a 2b b0 a0 -0.07480272 2b 2a a0 b0 -0.07480272 ba 20 ab 20 0.06628149 ab 20 ba 20 0.06628149 20 ab 20 ba 0.06628149 20 ba 20 ab 0.06628149 20 02 20 20 -0.06260362 02 20 20 20 -0.06260362 Energy: -152.67977382 CI Coefficients of symmetry 5 ============================= 2b 20 a0 20 -0.47264618 2a 20 b0 20 0.47264618 20 2b 20 a0 0.47264618 20 2a 20 b0 -0.47264618 b0 20 2a 20 -0.07046608 a0 20 2b 20 0.07046608 20 b0 20 2a 0.07046608 20 a0 20 2b -0.07046608 20 b2 20 a0 -0.05280079 20 a2 20 b0 0.05280079 a2 20 b0 20 -0.05280079 b2 20 a0 20 0.05280079 Energy: -152.44508685 CI Coefficients of symmetry 8 ============================= 20 2a b0 20 -0.46963722 0.47264618 2a 20 20 b0 0.46963722 0.47264618 20 2b a0 20 0.46963722 -0.47264618 2b 20 20 a0 -0.46963722 -0.47264618 b0 20 20 2a 0.07847951 -0.07046608 20 b0 2a 20 -0.07847951 -0.07046608 20 a0 2b 20 0.07847951 0.07046608 a0 20 20 2b -0.07847951 0.07046608 Energy: -152.46041654 -152.44508685 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -152.679773817072 Nuclear energy 77.04494370 Kinetic energy 152.51161693 One electron energy -357.05540358 Two electron energy 127.33068606 Virial ratio 2.00110258 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -152.445086851255 Nuclear energy 77.04494370 Kinetic energy 152.67481581 One electron energy -356.69831830 Two electron energy 127.20828775 Virial ratio 1.99849531 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -152.460416538840 Nuclear energy 77.04494370 Kinetic energy 152.68624715 One electron energy -356.70395466 Two electron energy 127.19859442 Virial ratio 1.99852095 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.8 ===================== !MCSCF STATE 2.8 Energy -152.445086851255 Nuclear energy 77.04494370 Kinetic energy 152.67481582 One electron energy -356.69831830 Two electron energy 127.20828775 Virial ratio 1.99849531 !MCSCF STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <1.5|LZLZ|1.5> 4.000000000000 !MCSCF expec <1.8|LZLZ|1.8> -0.000000000000 !MCSCF expec <2.8|LZLZ|2.8> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.25819 1 1 s 0.99538 2.1 2.00000 -11.24198 3 1 s 0.99446 3.1 2.00000 -1.08613 1 2 s 0.83135 1 4 s -0.66501 1 5 s -0.31581 3 2 s 0.54748 3 4 s 0.43160 3 1 pz -0.25415 4.1 2.00000 -0.84060 1 2 s -0.41884 1 4 s -0.47234 1 1 pz 0.67708 1 3 pz -0.35056 3 2 s 0.60295 3 4 s 0.37336 5 1 s 0.38739 5.1 2.00000 -0.69669 1 1 pz -0.60075 3 1 pz 0.69934 5 1 s 0.67611 5 3 s -0.34035 1.2 1.94438 -0.47393 1 1 px 0.71190 3 1 px 0.50075 2.2 0.38160 0.07918 1 1 px -0.56345 3 1 px 0.81668 1.3 1.94438 -0.47393 1 1 py 0.71190 3 1 py 0.50075 2.3 0.38160 0.07918 1 1 py -0.56345 3 1 py 0.81668 1.5 2.00000 -11.25690 1 1 s 0.99352 2.5 2.00000 -11.24196 3 1 s -0.99448 3.5 2.00000 -1.01901 1 2 s 0.57241 1 5 s -0.25696 1 1 pz 0.41343 3 2 s 0.75334 3 4 s -0.39360 3 1 pz -0.28927 4.5 2.00000 -0.72480 1 2 s -0.33552 1 3 pz -0.76435 3 2 s 0.32165 3 4 s 1.10048 3 5 s 0.30421 3 1 pz 0.65847 3 3 pz -0.36540 5 1 s 0.75815 5 3 s -0.32747 1.6 1.62984 -0.32096 1 1 px 0.54413 3 1 px 0.72735 2.6 0.04418 0.41371 1 1 px -1.17204 1 3 px -0.25789 3 1 px 0.83268 1.7 1.62984 -0.32096 1 1 py 0.54413 3 1 py 0.72735 2.7 0.04418 0.41371 1 1 py -1.17204 1 3 py -0.25789 3 1 py 0.83268 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 ============================= 20 20 20 20 0.93390801 20 22 20 00 -0.11465950 22 20 00 20 -0.11465950 2a 2b b0 a0 -0.07476569 2b 2a a0 b0 -0.07476569 20 ab 20 ba 0.06631898 20 ba 20 ab 0.06631898 ba 20 ab 20 0.06631898 ab 20 ba 20 0.06631898 20 02 20 20 -0.06252888 02 20 20 20 -0.06252888 Energy: -152.67977382 CI Coefficients of symmetry 5 ============================= 20 2b 20 a0 0.47265491 20 2a 20 b0 -0.47265491 2b 20 a0 20 -0.47265491 2a 20 b0 20 0.47265491 b0 20 2a 20 -0.07037598 a0 20 2b 20 0.07037598 20 b0 20 2a 0.07037598 20 a0 20 2b -0.07037598 20 b2 20 a0 -0.05506872 20 a2 20 b0 0.05506872 b2 20 a0 20 0.05506872 a2 20 b0 20 -0.05506872 Energy: -152.44508685 CI Coefficients of symmetry 8 ============================= 20 2a b0 20 -0.46967700 0.47265491 20 2b a0 20 0.46967700 -0.47265491 2a 20 20 b0 0.46967700 0.47265491 2b 20 20 a0 -0.46967700 -0.47265491 b0 20 20 2a 0.07838361 -0.07037598 20 b0 2a 20 -0.07838361 -0.07037598 20 a0 2b 20 0.07838361 0.07037598 a0 20 20 2b -0.07838361 0.07037598 Energy: -152.46041654 -152.44508685 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.46 1.54 13.72 0.02 REAL TIME * 18.15 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.34 sec, npass= 1 Memory used: 0.74 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.67977382 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -11.84973936 Zeroth-order total energy: -104.36329484 First-order energy: -48.31647898 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04509571 -0.01352871 -152.69330253 -0.01352871 -0.43669323 0.45D-01 0.78D-01 1.74 2 1 1 1.12411356 -0.47502080 -153.15479462 -0.46149209 0.00101545 0.83D-04 0.13D-03 3.05 3 1 1 1.12347965 -0.47540342 -153.15517723 -0.00038262 -0.00040162 0.99D-06 0.39D-06 4.37 4 1 1 1.12357507 -0.47543526 -153.15520908 -0.00003184 0.00000558 0.58D-08 0.58D-08 5.69 5 1 1 1.12357471 -0.47543518 -153.15520900 0.00000008 -0.00000220 0.75D-10 0.61D-10 6.98 Energies without level shift correction: 5 1 1 1.12357471 -0.43836277 -153.11813659 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440055 0.00191046 Space S -0.12014345 0.04437694 Space P -0.31381876 0.07728732 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.9% S 20.7% 16.0% P 0.4% 35.3% 0.6% Initialization: 11.7% Other: 5.3% Total CPU: 7.0 seconds ===================================== gnormi= 1.00191046 gnorms= 0.04437694 gnormp= 0.07728732 gnorm= 1.12357471 ecorri= -0.00440055 ecorrs= -0.12014345 ecorrp= -0.31381876 ecorr= -0.47543518 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9339080 2222220220020 -0.1146588 2222022222000 -0.1146588 2222/2\22/0\0 0.1001971 222/\2022/\20 -0.0871549 22220/\2220/\ -0.0871549 2222/2/22\0\0 0.0854496 22220//2220\\ -0.0787792 222//2022\\20 -0.0787792 22220/\22/\20 -0.0754475 222/\202220/\ -0.0754475 222/\/\222020 -0.0710462 2220220222020 -0.0625293 2222002222020 -0.0625293 222202022/\/\ -0.0543093 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 0.00191046 -0.00440054 0.46588982 Singles 0.04437694 -0.12014347 -0.26060803 Pairs 0.07728732 -0.31381879 -0.68071697 Total 1.12357471 -0.43836280 -0.47543518 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.67977382 Nuclear energy 77.04494370 Kinetic energy 152.83427408 One electron energy -356.82515760 Two electron energy 126.62500491 Virial quotient -1.00209989 Correlation energy -0.47543518 !RSPT2 STATE 1.1 Energy -153.155208999233 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -153.122239740757 Correlation energy -0.49714384 !RSPT3 STATE 1.1 Energy -153.176917659535 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 61.10 45.63 1.54 13.72 0.02 REAL TIME * 65.28 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 5 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.44508685 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2398374 Number of doubly external configurations: 493893 Total number of contracted configurations: 2900859 Total number of uncontracted configurations: 205097670 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -11.39661712 Zeroth-order total energy: -103.91017260 First-order energy: -48.53491426 Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 707093 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 1.06167577 -0.01850273 -152.46358958 -0.01850273 -0.46741785 0.62D-01 0.84D-01 1.29 2 1 1 1.14681252 -0.51456757 -152.95965443 -0.49606484 0.00097662 0.12D-03 0.17D-03 2.63 3 1 1 1.14654327 -0.51514242 -152.96022927 -0.00057485 -0.00045843 0.22D-05 0.71D-06 3.98 4 1 1 1.14666334 -0.51518321 -152.96027006 -0.00004079 0.00000812 0.15D-07 0.23D-07 5.31 5 1 1 1.14666335 -0.51518328 -152.96027013 -0.00000006 -0.00000343 0.66D-09 0.21D-09 6.64 Energies without level shift correction: 5 1 1 1.14666335 -0.47118427 -152.91627112 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00585497 0.00274822 Space S -0.13884224 0.06072383 Space P -0.32648706 0.08319130 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.4% S 21.7% 18.5% P 0.6% 37.0% 1.1% Initialization: 5.4% Other: 5.3% Total CPU: 6.6 seconds ===================================== gnormi= 1.00274822 gnorms= 0.06072383 gnormp= 0.08319130 gnorm= 1.14666335 ecorri= -0.00585497 ecorrs= -0.13884224 ecorrp= -0.32648706 ecorr= -0.51518328 Reference coefficients greater than 0.0500000 ============================================= 2222/2022\020 0.6684350 222202/2220\0 -0.6684350 222/020222\20 0.0995266 22220/022202\ -0.0995266 222/22022\020 -0.0778788 22220/22220\0 0.0778788 222/\2/2220\0 0.0642384 2222//\22\020 -0.0591948 222/\/22220\0 -0.0580407 2222/2022\0/\ 0.0534625 222022/2220\0 0.0521381 2222/0222\020 -0.0521381 222/\2/22/\\0 0.0507324 2222//\22\0/\ -0.0505548 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00274822 -0.00585496 0.50238000 Singles 0.06072383 -0.13884229 -0.30361460 Pairs 0.08319130 -0.32648714 -0.71394868 Total 1.14666335 -0.47118439 -0.51518328 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.44508685 Nuclear energy 77.04494370 Kinetic energy 152.95081237 One electron energy -356.34531766 Two electron energy 126.34010384 Virial quotient -1.00006184 Correlation energy -0.51518328 !RSPT2 STATE 1.5 Energy -152.960270126438 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -152.903035001681 Correlation energy -0.52511297 !RSPT3 STATE 1.5 Energy -152.970199818161 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 107.85 46.74 45.63 1.54 13.72 0.02 REAL TIME * 113.23 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -152.44508685 1 -152.46041654 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2395440 Number of doubly external configurations: 493893 Total number of contracted configurations: 2897925 Total number of uncontracted configurations: 205094736 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -11.39661694 Zeroth-order total energy: -103.91017242 First-order energy: -48.53491443 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 707093 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.06167576 -0.01850273 -152.46358958 -0.01850273 -0.46741784 0.62D-01 0.84D-01 2.05 2 1 2 1.14681253 -0.51456757 -152.95965442 -0.49606484 0.00097662 0.12D-03 0.17D-03 3.39 3 1 2 1.14654330 -0.51514246 -152.96022931 -0.00057490 -0.00045843 0.22D-05 0.71D-06 4.73 4 1 2 1.14666337 -0.51518325 -152.96027010 -0.00004079 0.00000812 0.15D-07 0.23D-07 6.06 5 1 2 1.14666338 -0.51518332 -152.96027017 -0.00000006 -0.00000343 0.66D-09 0.21D-09 7.39 Energies without level shift correction: 5 1 2 1.14666338 -0.47118430 -152.91627115 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00585502 0.00274825 Space S -0.13884222 0.06072383 Space P -0.32648707 0.08319130 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.9% S 19.4% 16.6% P 0.5% 33.3% 0.7% Initialization: 4.6% Other: 5.0% Total CPU: 7.4 seconds ===================================== gnormi= 1.00274825 gnorms= 0.06072383 gnormp= 0.08319130 gnorm= 1.14666338 ecorri= -0.00585502 ecorrs= -0.13884222 ecorrp= -0.32648707 ecorr= -0.51518332 Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6684350 222202/22\020 0.6684350 22220/0222\20 0.0995269 222/02022202\ 0.0995266 222//2\22\020 -0.0808541 2222/\/2220\0 0.0767430 222/0222220\0 -0.0601944 22222/022\020 -0.0601944 222022/22\020 -0.0590568 2222/022220\0 -0.0590566 2222/2022\/\0 -0.0561045 222202/22/0\\ 0.0535281 222/\/222\020 0.0531489 222/\2/22\0/\ -0.0505251 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00274825 -0.00585501 0.50237995 Singles 0.06072383 -0.13884227 -0.30361456 Pairs 0.08319130 -0.32648715 -0.71394870 Total 1.14666338 -0.47118442 -0.51518332 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.44508685 Nuclear energy 77.04494370 Kinetic energy 152.95081241 One electron energy -356.34531869 Two electron energy 126.34010482 Virial quotient -1.00006184 Correlation energy -0.51518332 !RSPT2 STATE 2.8 Energy -152.960270168050 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -152.903036030967 Correlation energy -0.52511416 !RSPT3 STATE 2.8 Energy -152.970201012250 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 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 * 155.31 47.46 46.74 45.63 1.54 13.72 0.02 REAL TIME * 161.92 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.67977382 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -7.47930477 Zeroth-order total energy: -99.99286025 First-order energy: -52.68691357 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04296958 -0.01289088 -152.69266469 -0.01289088 -0.43329622 0.43D-01 0.77D-01 1.30 2 1 1 1.12099622 -0.47069286 -153.15046667 -0.45780198 0.00098226 0.72D-04 0.12D-03 2.61 3 1 1 1.12038033 -0.47105490 -153.15082872 -0.00036204 -0.00038472 0.88D-06 0.35D-06 3.93 4 1 1 1.12046832 -0.47108431 -153.15085812 -0.00002941 0.00000521 0.46D-08 0.51D-08 5.24 5 1 1 1.12046811 -0.47108424 -153.15085806 0.00000007 -0.00000205 0.61D-10 0.46D-10 6.55 Energies without level shift correction: 5 1 1 1.12046811 -0.43494381 -153.11471762 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00429951 0.00180976 Space S -0.11809667 0.04230592 Space P -0.31254763 0.07635243 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.7% S 22.1% 16.9% P 0.6% 38.0% 0.6% Initialization: 5.5% Other: 5.5% Total CPU: 6.5 seconds ===================================== gnormi= 1.00180976 gnorms= 0.04230592 gnormp= 0.07635243 gnorm= 1.12046811 ecorri= -0.00429951 ecorrs= -0.11809667 ecorrp= -0.31254763 ecorr= -0.47108424 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9339080 2222220220020 -0.1146588 2222022222000 -0.1146588 2222/2\22/0\0 0.1001971 222/\2022/\20 -0.0871549 22220/\2220/\ -0.0871549 2222/2/22\0\0 0.0854496 22220//2220\\ -0.0787792 222//2022\\20 -0.0787792 22220/\22/\20 -0.0754475 222/\202220/\ -0.0754475 222/\/\222020 -0.0710462 2220220222020 -0.0625293 2222002222020 -0.0625293 222202022/\/\ -0.0543093 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 0.00180976 -0.00429949 0.46177075 Singles 0.04230592 -0.11809669 -0.25581918 Pairs 0.07635243 -0.31254765 -0.67703581 Total 1.12046811 -0.43494383 -0.47108424 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.67977382 Nuclear energy 77.04494370 Kinetic energy 152.82773647 One electron energy -356.82555600 Two electron energy 126.62975425 Virial quotient -1.00211429 Correlation energy -0.47108424 !RSPT2 STATE 1.1 Energy -153.150858057232 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -153.123405453422 Correlation energy -0.49707538 !RSPT3 STATE 1.1 Energy -153.176849198583 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 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 * 200.47 45.16 47.46 46.74 45.63 1.54 13.72 0.02 REAL TIME * 208.27 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 5 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.44508685 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2398374 Number of doubly external configurations: 493893 Total number of contracted configurations: 2900859 Total number of uncontracted configurations: 205097670 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -7.33133353 Zeroth-order total energy: -99.84488901 First-order energy: -52.60019784 Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 707093 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 1.05042960 -0.01512888 -152.46021573 -0.01512888 -0.45390471 0.50D-01 0.80D-01 1.30 2 1 1 1.13187855 -0.49651576 -152.94160261 -0.48138688 0.00087520 0.79D-04 0.13D-03 2.64 3 1 1 1.13162642 -0.49699052 -152.94207737 -0.00047476 -0.00038265 0.11D-05 0.40D-06 3.98 4 1 1 1.13171981 -0.49702180 -152.94210865 -0.00003129 0.00000514 0.55D-08 0.82D-08 5.31 5 1 1 1.13172005 -0.49702188 -152.94210873 -0.00000008 -0.00000230 0.13D-09 0.57D-10 6.65 Energies without level shift correction: 5 1 1 1.13172005 -0.45750586 -152.90259271 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00545229 0.00234237 Space S -0.13043384 0.04978123 Space P -0.32161973 0.07959645 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.4% S 21.1% 18.5% P 0.6% 37.3% 1.1% Initialization: 5.4% Other: 5.7% Total CPU: 6.6 seconds ===================================== gnormi= 1.00234237 gnorms= 0.04978123 gnormp= 0.07959645 gnorm= 1.13172005 ecorri= -0.00545229 ecorrs= -0.13043384 ecorrp= -0.32161973 ecorr= -0.49702188 Reference coefficients greater than 0.0500000 ============================================= 2222/2022\020 0.6684350 222202/2220\0 -0.6684350 222/020222\20 0.0995266 22220/022202\ -0.0995266 222/22022\020 -0.0778788 22220/22220\0 0.0778788 222/\2/2220\0 0.0642384 2222//\22\020 -0.0591948 222/\/22220\0 -0.0580407 2222/2022\0/\ 0.0534625 222022/2220\0 0.0521381 2222/0222\020 -0.0521381 222/\2/22/\\0 0.0507324 2222//\22\0/\ -0.0505548 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00234237 -0.00545228 0.48517549 Singles 0.04978123 -0.13043385 -0.28339954 Pairs 0.07959645 -0.32161976 -0.69879783 Total 1.13172005 -0.45750590 -0.49702188 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.44508685 Nuclear energy 77.04494370 Kinetic energy 152.96329171 One electron energy -356.41482451 Two electron energy 126.42777208 Virial quotient -0.99986152 Correlation energy -0.49702188 !RSPT2 STATE 1.5 Energy -152.942108730547 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -152.905997019364 Correlation energy -0.52162162 !RSPT3 STATE 1.5 Energy -152.966708472888 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 247.20 46.73 45.16 47.46 46.74 45.63 1.54 13.72 0.02 REAL TIME * 256.19 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -152.44508685 1 -152.46041654 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 2395440 Number of doubly external configurations: 493893 Total number of contracted configurations: 2897925 Total number of uncontracted configurations: 205094736 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55849918 Zeroth-order valence energy: -7.33133336 Zeroth-order total energy: -99.84488884 First-order energy: -52.60019802 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 707093 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.05042959 -0.01512888 -152.46021573 -0.01512888 -0.45390470 0.50D-01 0.80D-01 2.07 2 1 2 1.13187856 -0.49651575 -152.94160261 -0.48138688 0.00087520 0.79D-04 0.13D-03 3.41 3 1 2 1.13162645 -0.49699056 -152.94207741 -0.00047481 -0.00038265 0.11D-05 0.40D-06 4.76 4 1 2 1.13171984 -0.49702185 -152.94210870 -0.00003129 0.00000514 0.55D-08 0.82D-08 6.09 5 1 2 1.13172009 -0.49702193 -152.94210878 -0.00000008 -0.00000230 0.13D-09 0.57D-10 7.42 Energies without level shift correction: 5 1 2 1.13172009 -0.45750590 -152.90259275 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00545234 0.00234240 Space S -0.13043382 0.04978123 Space P -0.32161974 0.07959645 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.8% S 19.1% 16.7% P 0.7% 33.4% 0.5% Initialization: 4.9% Other: 4.9% Total CPU: 7.4 seconds ===================================== gnormi= 1.00234240 gnorms= 0.04978123 gnormp= 0.07959645 gnorm= 1.13172009 ecorri= -0.00545234 ecorrs= -0.13043382 ecorrp= -0.32161974 ecorr= -0.49702193 Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6684350 222202/22\020 0.6684350 22220/0222\20 0.0995269 222/02022202\ 0.0995266 222//2\22\020 -0.0808541 2222/\/2220\0 0.0767430 222/0222220\0 -0.0601944 22222/022\020 -0.0601944 222022/22\020 -0.0590568 2222/022220\0 -0.0590566 2222/2022\/\0 -0.0561045 222202/22/0\\ 0.0535281 222/\/222\020 0.0531489 222/\2/22\0/\ -0.0505251 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00234240 -0.00545233 0.48517543 Singles 0.04978123 -0.13043383 -0.28339950 Pairs 0.07959645 -0.32161977 -0.69879786 Total 1.13172009 -0.45750593 -0.49702193 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.44508685 Nuclear energy 77.04494370 Kinetic energy 152.96329169 One electron energy -356.41482541 Two electron energy 126.42777293 Virial quotient -0.99986152 Correlation energy -0.49702193 !RSPT2 STATE 2.8 Energy -152.942108778433 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -152.905997851475 Correlation energy -0.52162258 !RSPT3 STATE 2.8 Energy -152.966709430565 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 294.70 47.49 46.73 45.16 47.46 46.74 45.63 1.54 13.72 0.02 REAL TIME * 304.87 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.966709430565 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -152.96670943 -152.96670847 -153.17684920 -152.97020101 -152.97019982 -153.17691766 -152.44508685 ********************************************************************************************************************************** Molpro calculation terminated