Working directory : /state/partition1/1198142/molpro.ktOWOQsT1t/ Global scratch directory : /state/partition1/1198142/molpro.ktOWOQsT1t/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198142/molpro.ktOWOQsT1t/ 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 triplet Sigma(+)(u) sta memory,2000,m file,2,c4h2_cas8_avtz_stv2.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,26,5,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,2} 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 triplet Sigma 64 bit serial version DATE: 07-Feb-22 TIME: 10:01:39 ********************************************************************************************************************************** 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_stv2.wfu assigned. Implementation=df Size= 19.42 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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 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(1:2) = -152.68344989 -152.45824444 _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 = 14:29:44 _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) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 _LZLZ(1:2) = 0.00000001 0.00000130 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.19 0.02 REAL TIME * 0.41 SEC DISK USED * 30.90 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: 2.69 SEC, REAL TIME: 3.44 SEC SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.11 SEC, REAL TIME: 2.50 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 19.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 13.93 13.73 0.02 REAL TIME * 16.45 SEC DISK USED * 876.90 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=Triplet Space symmetry=5 Number of states: 1 Number of CSFs: 592 (784 determinants, 3136 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual ) Total number of variables: 2636 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 6 36 0 -152.60120413 -152.60176272 -0.00055859 0.01742533 0.00017378 0.00008409 0.46E-01 0.76 2 13 43 0 -152.60176236 -152.60176236 -0.00000000 0.00008516 0.00000001 0.00000002 0.72E-04 1.76 3 4 4 0 -152.60176236 -152.60176236 0.00000000 0.00000001 0.00000000 0.00000001 0.16E-07 2.40 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08) Final energy: -152.60176236 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99388 2.1 2.00000 0.00000 3 1 s 0.99301 3.1 2.00000 0.00000 1 2 s 0.83114 1 4 s -0.65640 1 5 s -0.31545 3 2 s 0.54575 3 4 s 0.42614 3 1 pz -0.25100 4.1 2.00000 0.00000 1 2 s -0.41565 1 4 s -0.47256 1 1 pz 0.67253 1 3 pz -0.34946 3 2 s 0.60410 3 4 s 0.37508 5 1 s 0.39279 5.1 2.00000 0.00000 1 1 pz -0.60324 3 1 pz 0.69718 5 1 s 0.67528 5 3 s -0.34010 1.2 1.00000 0.00000 1 1 px 0.71092 3 1 px 0.50767 2.2 1.00000 0.00000 1 1 px -0.61061 3 1 px 0.86293 1.3 1.00000 0.00000 1 1 py 0.71093 3 1 py 0.50765 2.3 1.00000 0.00000 1 1 py -0.61059 3 1 py 0.86294 1.5 2.00000 0.00000 1 1 s 0.99156 2.5 2.00000 0.00000 3 1 s -0.99258 3.5 2.00000 0.00000 1 2 s 0.57090 1 5 s -0.25360 1 1 pz 0.41008 3 2 s 0.75354 3 4 s -0.37806 3 1 pz -0.28544 4.5 2.00000 0.00000 1 2 s -0.33736 1 3 pz -0.74116 3 2 s 0.31574 3 4 s 1.08067 3 5 s 0.30364 3 1 pz 0.65669 3 3 pz -0.35567 5 1 s 0.75940 5 3 s -0.33015 1.6 1.00000 0.00000 1 1 px 0.54966 3 1 px 0.73073 2.6 1.00000 0.00000 1 1 px -1.15555 1 3 px -0.31317 3 1 px 0.81250 1.7 1.00000 0.00000 1 1 py 0.54967 3 1 py 0.73072 2.7 1.00000 0.00000 1 1 py -1.15555 1 3 py -0.31317 3 1 py 0.81251 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.93243970 20 22 20 00 -0.11621514 22 20 00 20 -0.11621505 2b 2a a0 b0 -0.07484155 2a 2b b0 a0 -0.07484155 20 ab 20 ba 0.06765274 20 ba 20 ab 0.06765274 ba 20 ab 20 0.06765267 ab 20 ba 20 0.06765267 02 20 20 20 -0.06340091 20 02 20 20 -0.06340030 Energy: -152.68520897 CI Coefficients of symmetry 5 ============================= 20 2a 20 a0 0.64417808 2a 20 a0 20 0.64417755 a0 20 2a 20 -0.17319129 20 a0 20 2a -0.17319116 22 2a 00 a0 -0.10228923 2a 22 a0 00 -0.10228917 ba 2a ab a0 0.05862256 2a ba a0 ab 0.05862244 a2 20 0a 20 0.05622797 20 a2 20 0a 0.05622797 a2 20 a0 20 0.05293527 20 a2 20 a0 0.05292475 ab 2a ba a0 0.05251089 2a ab a0 ba 0.05251078 Energy: -152.51831576 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -152.685208968164 Nuclear energy 77.04494370 Kinetic energy 152.53458823 One electron energy -357.09654158 Two electron energy 127.36638892 Virial ratio 2.00098745 !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 -152.518315759626 Nuclear energy 77.04494370 Kinetic energy 152.85803672 One electron energy -356.92184937 Two electron energy 127.35858991 Virial ratio 1.99777754 !MCSCF STATE 1.5 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> 0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.24584 1 1 s 0.99284 2.1 2.00000 -11.23222 3 1 s 0.99198 3.1 2.00000 -1.07900 1 2 s 0.83100 1 4 s -0.65640 1 5 s -0.31537 3 2 s 0.54599 3 4 s 0.42632 3 1 pz -0.25036 4.1 2.00000 -0.83469 1 2 s -0.41608 1 4 s -0.47183 1 1 pz 0.66951 1 3 pz -0.34879 3 2 s 0.60455 3 4 s 0.37549 5 1 s 0.39611 5.1 2.00000 -0.69099 1 1 pz -0.60663 3 1 pz 0.69722 5 1 s 0.67322 5 3 s -0.33963 1.2 1.93204 -0.46842 1 1 px 0.71182 3 1 px 0.50639 2.2 0.30944 0.10553 1 1 px -0.60956 3 1 px 0.86368 1.3 1.93204 -0.46842 1 1 py 0.71182 3 1 py 0.50639 2.3 0.30944 0.10553 1 1 py -0.60956 3 1 py 0.86368 1.5 2.00000 -11.24458 1 1 s 0.99016 2.5 2.00000 -11.23220 3 1 s -0.99118 3.5 2.00000 -1.01131 1 2 s 0.57031 1 5 s -0.25399 1 1 pz 0.40968 3 2 s 0.75408 3 4 s -0.37618 3 1 pz -0.28429 4.5 2.00000 -0.72013 1 2 s -0.33835 1 3 pz -0.74106 3 2 s 0.31443 3 4 s 1.08133 3 5 s 0.30402 3 1 pz 0.65719 3 3 pz -0.35578 5 1 s 0.75904 5 3 s -0.33027 1.6 1.69782 -0.32361 1 1 px 0.55246 3 1 px 0.72876 2.6 0.06069 0.42050 1 1 px -1.15422 1 3 px -0.31302 3 1 px 0.81427 1.7 1.69782 -0.32361 1 1 py 0.55246 3 1 py 0.72876 2.7 0.06069 0.42050 1 1 py -1.15422 1 3 py -0.31302 3 1 py 0.81427 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 0.93249076 20 22 20 00 -0.11621434 22 20 00 20 -0.11621434 2b 2a a0 b0 -0.07484235 2a 2b b0 a0 -0.07484235 20 ab 20 ba 0.06763942 20 ba 20 ab 0.06763942 ba 20 ab 20 0.06763942 ab 20 ba 20 0.06763942 02 20 20 20 -0.06339043 20 02 20 20 -0.06339043 Energy: -152.68520897 CI Coefficients of symmetry 5 ============================= 20 2a 20 a0 0.64412879 2a 20 a0 20 0.64412873 20 a0 20 2a -0.17321678 a0 20 2a 20 -0.17321677 22 2a 00 a0 -0.10227885 2a 22 a0 00 -0.10227884 ba 2a ab a0 0.05858965 2a ba a0 ab 0.05858965 20 a2 20 0a 0.05628834 a2 20 0a 20 0.05628834 ab 2a ba a0 0.05249965 2a ab a0 ba 0.05249964 20 a2 20 a0 0.05164504 a2 20 a0 20 0.05164504 Energy: -152.51831576 ********************************************************************************************************************************** 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 19.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 16.77 2.84 13.73 0.02 REAL TIME * 19.66 SEC DISK USED * 876.90 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: 0.35 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 -152.68520897 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-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= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55832867 Zeroth-order valence energy: -11.81365164 Zeroth-order total energy: -104.32703662 First-order energy: -48.35817235 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 1.04347351 -0.01304205 -152.69825102 -0.01304205 -0.43105412 0.43D-01 0.77D-01 1.73 2 1 1 1.12154439 -0.46945994 -153.15466890 -0.45641788 0.00066245 0.87D-04 0.14D-03 3.06 3 1 1 1.12129889 -0.47000748 -153.15521645 -0.00054755 -0.00043373 0.11D-05 0.43D-06 4.39 4 1 1 1.12139952 -0.47004112 -153.15525009 -0.00003364 0.00000422 0.60D-08 0.60D-08 5.72 5 1 1 1.12139982 -0.47004125 -153.15525022 -0.00000013 -0.00000230 0.75D-10 0.63D-10 7.04 6 1 1 1.12140059 -0.47004147 -153.15525044 -0.00000022 0.00000002 0.13D-11 0.60D-12 8.35 Energies without level shift correction: 6 1 1 1.12140059 -0.43362129 -153.11883026 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00434507 0.00189613 Space S -0.11808049 0.04306929 Space P -0.31119574 0.07643516 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.4% S 21.9% 16.8% P 0.5% 37.0% 0.7% Initialization: 9.6% Other: 5.1% Total CPU: 8.4 seconds ===================================== gnormi= 1.00189613 gnorms= 0.04306929 gnormp= 0.07643516 gnorm= 1.12140059 ecorri= -0.00434507 ecorrs= -0.11808049 ecorrp= -0.31119574 ecorr= -0.47004147 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9324908 2222220220020 -0.1162137 2222022222000 -0.1162137 2222/2\22/0\0 0.1012394 222/\2022/\20 -0.0880882 22220/\2220/\ -0.0880882 2222/2/22\0\0 0.0839100 22220//2220\\ -0.0817368 222//2022\\20 -0.0817367 22220/\22/\20 -0.0759371 222/\202220/\ -0.0759371 222/\/\222020 -0.0715662 2220220222020 -0.0633908 2222002222020 -0.0633908 222202022/\/\ -0.0538451 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 0.00189613 -0.00434507 0.46062141 Singles 0.04306929 -0.11808047 -0.25599630 Pairs 0.07643516 -0.31119572 -0.67466658 Total 1.12140059 -0.43362127 -0.47004147 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68520897 Nuclear energy 77.04494370 Kinetic energy 152.85131768 One electron energy -356.86088002 Two electron energy 126.66068589 Virial quotient -1.00198842 Correlation energy -0.47004147 !RSPT2 STATE 1.1 Energy -153.155250438880 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> -153.124040848168 Correlation energy -0.49210632 !RSPT3 STATE 1.1 Energy -153.177315289146 ********************************************************************************************************************************** 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 19.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 63.96 47.19 2.84 13.73 0.02 REAL TIME * 68.30 SEC DISK USED * 876.90 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 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 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: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.51831576 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 4319894 Number of doubly external configurations: 493893 Total number of contracted configurations: 4827779 Total number of uncontracted configurations: 390312710 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55832867 Zeroth-order valence energy: -11.16653265 Zeroth-order total energy: -103.67991763 First-order energy: -48.83839813 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06732928 -0.02019878 -152.53851454 -0.02019878 -0.45600841 0.67D-01 0.79D-01 2.18 2 1 1 1.14642368 -0.50127333 -153.01958909 -0.48107455 0.00062369 0.14D-03 0.18D-03 4.67 3 1 1 1.14641042 -0.50198967 -153.02030543 -0.00071634 -0.00050285 0.32D-05 0.88D-06 7.15 4 1 1 1.14653781 -0.50203313 -153.02034889 -0.00004346 0.00000747 0.30D-07 0.21D-07 9.64 5 1 1 1.14654179 -0.50203439 -153.02035015 -0.00000126 -0.00000356 0.11D-08 0.29D-09 12.10 6 1 1 1.14654299 -0.50203475 -153.02035051 -0.00000035 0.00000011 0.17D-10 0.95D-11 14.58 7 1 1 1.14654307 -0.50203477 -153.02035053 -0.00000002 -0.00000004 0.71D-12 0.18D-12 17.05 Energies without level shift correction: 7 1 1 1.14654307 -0.45807185 -152.97638761 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00367106 0.00166726 Space S -0.14209835 0.06672050 Space P -0.31230244 0.07815530 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.7% S 19.3% 35.0% P 0.3% 30.0% 0.5% Initialization: 2.9% Other: 4.3% Total CPU: 17.0 seconds ===================================== gnormi= 1.00166726 gnorms= 0.06672050 gnormp= 0.07815530 gnorm= 1.14654307 ecorri= -0.00367106 ecorrs= -0.14209835 ecorrp= -0.31230244 ecorr= -0.50203477 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6441322 222202/2220/0 0.6441254 222/020222/20 -0.1732176 22220/022202/ -0.1732160 2222/2222/000 -0.1022794 222222/2200/0 -0.1022782 222/\2/22/\/0 -0.0675152 222/220220/20 0.0562888 22220/222200/ 0.0562879 222//2/22\\/0 -0.0558096 222/22022/020 0.0516455 22220/22220/0 0.0516447 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 0.00166726 -0.00367106 0.49398800 Singles 0.06672050 -0.14209835 -0.31147216 Pairs 0.07815530 -0.31230244 -0.68455062 Total 1.14654307 -0.45807185 -0.50203477 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.51831576 Nuclear energy 77.04494370 Kinetic energy 153.10066981 One electron energy -356.56259184 Two electron energy 126.49729761 Virial quotient -0.99947538 Correlation energy -0.50203477 !RSPT2 STATE 1.5 Energy -153.020350532886 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> -152.962044566536 Correlation energy -0.50875420 !RSPT3 STATE 1.5 Energy -153.027069959213 ********************************************************************************************************************************** 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 19.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 167.82 103.86 47.19 2.84 13.73 0.02 REAL TIME * 174.68 SEC DISK USED * 876.90 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 -152.68520897 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.96D-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= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55832867 Zeroth-order valence energy: -7.44632340 Zeroth-order total energy: -99.95970837 First-order energy: -52.72550060 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 1.04151145 -0.01245344 -152.69766240 -0.01245344 -0.42778390 0.42D-01 0.76D-01 1.29 2 1 1 1.11856056 -0.46526254 -153.15047150 -0.45280910 0.00064879 0.76D-04 0.13D-03 2.62 3 1 1 1.11831294 -0.46578120 -153.15099016 -0.00051866 -0.00041491 0.93D-06 0.39D-06 3.96 4 1 1 1.11840624 -0.46581238 -153.15102135 -0.00003118 0.00000396 0.48D-08 0.52D-08 5.28 5 1 1 1.11840654 -0.46581250 -153.15102147 -0.00000012 -0.00000213 0.60D-10 0.48D-10 6.60 6 1 1 1.11840722 -0.46581269 -153.15102166 -0.00000020 0.00000002 0.88D-12 0.50D-12 7.92 Energies without level shift correction: 6 1 1 1.11840722 -0.43029053 -153.11549950 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00424173 0.00179260 Space S -0.11614129 0.04112915 Space P -0.30990751 0.07548548 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 22.9% 17.6% P 0.5% 39.3% 1.1% Initialization: 4.4% Other: 5.4% Total CPU: 7.9 seconds ===================================== gnormi= 1.00179260 gnorms= 0.04112915 gnormp= 0.07548548 gnorm= 1.11840722 ecorri= -0.00424173 ecorrs= -0.11614129 ecorrp= -0.30990751 ecorr= -0.46581269 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9324908 2222220220020 -0.1162137 2222022222000 -0.1162137 2222/2\22/0\0 0.1012394 222/\2022/\20 -0.0880882 22220/\2220/\ -0.0880882 2222/2/22\0\0 0.0839100 22220//2220\\ -0.0817368 222//2022\\20 -0.0817367 22220/\22/\20 -0.0759371 222/\202220/\ -0.0759371 222/\/\222020 -0.0715662 2220220222020 -0.0633908 2222002222020 -0.0633908 222202022/\/\ -0.0538451 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 0.00179260 -0.00424172 0.45662887 Singles 0.04112915 -0.11614128 -0.25145840 Pairs 0.07548548 -0.30990750 -0.67098317 Total 1.11840722 -0.43029050 -0.46581269 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68520897 Nuclear energy 77.04494370 Kinetic energy 152.84425735 One electron energy -356.85998448 Two electron energy 126.66401912 Virial quotient -1.00200704 Correlation energy -0.46581269 !RSPT2 STATE 1.1 Energy -153.151021661726 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> -153.125203705358 Correlation energy -0.49209329 !RSPT3 STATE 1.1 Energy -153.177302253422 ********************************************************************************************************************************** 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 19.42 500 610 700 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 * 214.67 46.84 103.86 47.19 2.84 13.73 0.02 REAL TIME * 222.81 SEC DISK USED * 876.90 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 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 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: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.51831576 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.93D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 4319894 Number of doubly external configurations: 493893 Total number of contracted configurations: 4827779 Total number of uncontracted configurations: 390312710 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55832867 Zeroth-order valence energy: -7.12923761 Zeroth-order total energy: -99.64262259 First-order energy: -52.87569317 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05149719 -0.01544916 -152.53376492 -0.01544916 -0.44137385 0.51D-01 0.76D-01 2.18 2 1 1 1.12790431 -0.48118813 -152.99950389 -0.46573897 0.00055948 0.90D-04 0.13D-03 4.69 3 1 1 1.12774164 -0.48173338 -153.00004914 -0.00054526 -0.00040727 0.11D-05 0.47D-06 7.17 4 1 1 1.12784889 -0.48176897 -153.00008473 -0.00003558 0.00000415 0.69D-08 0.71D-08 9.65 5 1 1 1.12785004 -0.48176934 -153.00008510 -0.00000038 -0.00000224 0.11D-09 0.67D-10 12.11 6 1 1 1.12785091 -0.48176960 -153.00008536 -0.00000026 0.00000003 0.14D-11 0.12D-11 14.58 Energies without level shift correction: 6 1 1 1.12785091 -0.44341433 -152.96173009 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00347307 0.00147390 Space S -0.13183621 0.05114331 Space P -0.30810505 0.07523370 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 19.3% 34.0% P 0.3% 29.3% 0.5% Initialization: 3.4% Other: 4.1% Total CPU: 14.6 seconds ===================================== gnormi= 1.00147390 gnorms= 0.05114331 gnormp= 0.07523370 gnorm= 1.12785091 ecorri= -0.00347307 ecorrs= -0.13183621 ecorrp= -0.30810505 ecorr= -0.48176960 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6441322 222202/2220/0 0.6441254 222/020222/20 -0.1732176 22220/022202/ -0.1732160 2222/2222/000 -0.1022794 222222/2200/0 -0.1022782 222/\2/22/\/0 -0.0675152 222/220220/20 0.0562888 22220/222200/ 0.0562879 222//2/22\\/0 -0.0558096 222/22022/020 0.0516455 22220/22220/0 0.0516447 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 0.00147390 -0.00347307 0.47422258 Singles 0.05114331 -0.13183620 -0.28648003 Pairs 0.07523370 -0.30810503 -0.66951216 Total 1.12785091 -0.44341429 -0.48176960 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.51831576 Nuclear energy 77.04494370 Kinetic energy 153.12586507 One electron energy -356.64860000 Two electron energy 126.60357094 Virial quotient -0.99917859 Correlation energy -0.48176960 !RSPT2 STATE 1.5 Energy -153.000085360126 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> -152.966798879386 Correlation energy -0.50582210 !RSPT3 STATE 1.5 Energy -153.024137854947 ********************************************************************************************************************************** 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 19.42 500 610 700 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 * 316.03 101.36 46.84 103.86 47.19 2.84 13.73 0.02 REAL TIME * 326.46 SEC DISK USED * 876.90 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -153.024137854947 RS3 RS3 RS3 RS3 MULTI -153.02413785 -153.17730225 -153.02706996 -153.17731529 -152.51831576 ********************************************************************************************************************************** Molpro calculation terminated