Working directory : /state/partition1/1197364/molpro.BVpLzeEHb5/ Global scratch directory : /state/partition1/1197364/molpro.BVpLzeEHb5/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197364/molpro.BVpLzeEHb5/ id : irsamc Nodes nprocs compute-12-3.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 ***,trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Bu calculation memory,2000,m file,2,buta_sa2cas10_avtz_3bu.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,5,0,5,0 wf,30,1,0 wf,30,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,3,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,3,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * trans-butadiene, CASPT3(10,10)/aug-cc-pVTZ 1Ag, triplet 1Bu calculatio 64 bit serial version DATE: 02-Feb-22 TIME: 14:29:29 ********************************************************************************************************************************** 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 buta_sa2cas10_avtz_3bu.wfu assigned. Implementation=df Size= 25.96 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.32010358 _LUMO = 2.20000000 _ELUMO = 0.11905432 _ENERGC = -155.49189712 _ENERGY = -155.49796939 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:36:51 _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 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.18 SEC DISK USED * 37.45 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.28 SEC, REAL TIME: 8.47 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.01 SEC, REAL TIME: 5.23 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.41 28.28 0.02 REAL TIME * 33.70 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 10 ( 5 0 5 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 4936 (15912 determinants, 63504 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 7460 (11076 determinants, 44100 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2142.2 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: 1834 ( 30 closed/active, 1000 closed/virtual, 0 active/active, 804 active/virtual ) Total number of variables: 28822 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 15 40 0 -155.03899615 -155.03899615 -0.00000000 0.00004623 0.00000000 0.00000003 0.21E-07 4.04 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.94E-08) Final energy: -155.03899615 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.95737 3 1 s 0.29171 2.1 2.00000 0.00000 1 1 s -0.29118 3 1 s 0.95695 3.1 2.00000 0.00000 3 2 s 0.64431 3 1 px 0.31755 7 1 s 0.48286 9 1 s 0.50323 9 3 s -0.27970 4.1 2.00000 0.00000 1 2 s 0.46039 1 1 pz 0.48678 5 1 s 0.76919 5.1 2.00000 0.00000 3 1 px 0.26217 3 1 pz 0.58902 7 1 s -0.59178 7 3 s 0.28463 9 1 s 0.62679 9 3 s -0.29317 6.1 1.00000 0.00000 1 2 s -0.72746 1 4 s 0.35861 1 1 pz 0.51054 3 2 s -0.27740 3 1 px 0.37730 7.1 1.00000 0.00000 1 1 px 0.86902 3 2 s 0.36681 3 1 px -0.45948 8.1 1.00000 0.00000 1 2 s 0.97489 1 4 s 0.86161 1 5 s 0.59759 1 1 px 1.25025 1 1 pz -0.49627 1 3 pz -0.26402 3 2 s -0.94338 3 5 s -0.51003 3 1 px 1.00678 3 1 pz -0.43309 3 2 px 0.38052 3 3 px 0.40667 5 2 s 0.29576 7 3 s -0.36727 9 2 s -0.41625 9 3 s -0.32898 1.2 1.00000 0.00000 1 1 py 0.66179 3 1 py 0.48918 2.2 1.00000 0.00000 1 1 py -0.59138 3 1 py 0.80611 1.3 2.00000 0.00000 1 1 s 0.92280 3 1 s 0.38617 2.3 2.00000 0.00000 1 1 s -0.38589 3 1 s 0.92311 3.3 2.00000 0.00000 3 2 s 0.68023 3 1 px 0.31844 7 1 s 0.49264 9 1 s 0.52439 4.3 2.00000 0.00000 1 2 s 0.46037 1 1 pz 0.48868 5 1 s 0.69844 5 3 s -0.29984 7 1 s -0.25133 5.3 2.00000 0.00000 3 1 pz 0.58206 5 1 s -0.32418 7 1 s -0.58720 7 3 s 0.25312 9 1 s 0.60053 9 3 s -0.29661 6.3 1.00000 0.00000 1 2 s 0.53212 1 1 px 0.48873 1 1 pz -0.28522 1 3 px -0.34832 3 2 s 0.38911 3 1 px -0.54967 7.3 1.00000 0.00000 1 2 s 1.41658 1 4 s 0.74007 1 5 s -0.64201 1 1 px -0.67867 1 1 pz -0.95432 1 2 pz -0.26227 1 3 pz -0.72458 1 2 d1+ 0.25297 3 2 s -0.46789 3 4 s 0.42795 3 5 s 0.87580 3 1 px 0.54494 3 3 px 0.48798 5 2 s 0.53281 5 3 s 1.06049 9 2 s -0.31191 9 3 s -0.78970 8.3 1.00000 0.00000 1 2 s 0.33659 1 4 s -0.75973 1 5 s -0.35773 1 1 px 1.66749 1 2 px 0.58737 1 3 px 0.42837 1 3 pz 0.40423 1 2 d1+ -0.49755 1 3 d1+ -0.39729 3 2 s -0.80694 3 4 s -0.35130 3 5 s -0.26471 3 1 px 0.89830 3 1 pz -0.38849 3 2 px 0.36593 3 3 pz -0.39975 3 2 d0 0.30789 3 3 d0 0.26196 5 3 s -0.69298 7 2 s -0.39853 7 3 s -1.13554 9 3 s 0.63613 1.4 1.00000 0.00000 1 1 py 0.52412 3 1 py 0.70433 2.4 1.00000 0.00000 1 1 py 1.12840 3 1 py -0.71917 CI Coefficients of symmetry 1 ============================= 220 20 200 20 0.94471620 220 22 200 00 -0.17527142 220 ba 200 ab -0.09085250 220 ab 200 ba -0.09085250 220 02 200 20 -0.07057472 220 bb 200 aa 0.06710140 220 aa 200 bb 0.06710140 220 00 200 22 -0.06552972 220 20 200 02 -0.05753483 Energy: -155.10428770 CI Coefficients of symmetry 3 ============================= 220 2a 200 a0 0.92452484 220 a0 200 2a 0.24530602 220 a2 200 a0 0.13181519 220 a2 200 0a -0.10628459 220 2a 200 0a -0.10564816 220 0a 200 a2 -0.08401695 Energy: -154.97370459 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -155.104287701507 Nuclear energy 103.88781019 Kinetic energy 155.11777152 One electron energy -413.42859813 Two electron energy 154.43650023 Virial ratio 1.99991307 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -154.973704589891 Nuclear energy 103.88781019 Kinetic energy 155.38460859 One electron energy -413.31683492 Two electron energy 154.45532014 Virial ratio 1.99735557 !MCSCF STATE 1.3 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 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.21091 1 1 s 0.61191 3 1 s 0.79196 2.1 2.00000 -11.20930 1 1 s -0.79177 3 1 s 0.61126 3.1 2.00000 -0.83493 3 2 s 0.64482 3 1 px 0.31846 7 1 s 0.48127 9 1 s 0.50546 9 3 s -0.28070 4.1 2.00000 -0.70216 1 2 s 0.46048 1 1 pz 0.48689 5 1 s 0.76923 5.1 2.00000 -0.57167 3 1 px 0.26112 3 1 pz 0.58909 7 1 s -0.59300 7 3 s 0.28500 9 1 s 0.62518 9 3 s -0.29222 6.1 1.98504 -0.84848 1 2 s -0.72462 1 4 s 0.36083 1 1 pz 0.50625 3 2 s -0.28597 3 1 px 0.38817 7.1 1.97881 -0.59964 1 1 px 0.86756 3 2 s 0.36125 3 1 px -0.45144 8.1 0.01467 1.02301 1 2 s 0.97401 1 4 s 0.86171 1 5 s 0.59760 1 1 px 1.25184 1 1 pz -0.49551 1 3 pz -0.26405 3 2 s -0.94296 3 5 s -0.51003 3 1 px 1.00628 3 1 pz -0.43291 3 2 px 0.38053 3 3 px 0.40665 5 2 s 0.29573 7 3 s -0.36712 9 2 s -0.41624 9 3 s -0.32906 1.2 1.91090 -0.41837 1 1 py 0.68150 3 1 py 0.46151 2.2 0.53612 0.06520 1 1 py -0.56855 3 1 py 0.82226 1.3 2.00000 -11.21068 1 1 s 0.43364 3 1 s 0.90177 2.3 2.00000 -11.20866 1 1 s -0.90135 3 1 s 0.43367 3.3 2.00000 -0.82968 3 2 s 0.68063 3 1 px 0.31924 7 1 s 0.49097 9 1 s 0.52653 4.3 2.00000 -0.73657 1 2 s 0.45964 1 1 pz 0.48823 5 1 s 0.69734 5 3 s -0.29936 7 1 s -0.25259 5.3 2.00000 -0.55090 3 1 pz 0.58151 5 1 s -0.32760 7 1 s -0.58805 7 3 s 0.25292 9 1 s 0.59812 9 3 s -0.29555 6.3 1.98514 -0.79466 1 2 s 0.52876 1 1 px 0.49075 1 1 pz -0.28290 1 3 px -0.34808 3 2 s 0.39006 3 1 px -0.55079 7.3 0.02193 0.76683 1 2 s 1.42536 1 4 s 0.72172 1 5 s -0.64991 1 1 px -0.63821 1 1 pz -0.95451 1 2 pz -0.26164 1 3 pz -0.71467 3 2 s -0.48574 3 4 s 0.41957 3 5 s 0.86883 3 1 px 0.56451 3 3 px 0.49114 5 2 s 0.53171 5 3 s 1.04365 7 3 s -0.26299 9 2 s -0.31182 9 3 s -0.77399 8.3 0.01445 0.99254 1 2 s 0.30314 1 4 s -0.77683 1 5 s -0.34262 1 1 px 1.68281 1 2 px 0.59193 1 3 px 0.42976 1 3 pz 0.42107 1 2 d1+ -0.50334 1 3 d1+ -0.40021 3 2 s -0.79586 3 4 s -0.36123 3 5 s -0.28511 3 1 px 0.88543 3 1 pz -0.38417 3 2 px 0.36524 3 3 pz -0.40102 3 2 d0 0.30888 3 3 d0 0.25902 5 3 s -0.71761 7 2 s -0.39689 7 3 s -1.12970 9 3 s 0.65440 1.4 1.46747 -0.25232 1 1 py 0.48872 3 1 py 0.72639 2.4 0.08548 0.33424 1 1 py 1.14418 3 1 py -0.69688 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 20 200 20 0.94253610 220 22 200 00 -0.17527705 220 ba 200 ab -0.09227541 220 ab 200 ba -0.09227541 220 02 200 20 -0.06931484 220 bb 200 aa 0.06710146 220 aa 200 bb 0.06710146 220 00 200 22 -0.06553192 220 20 200 02 -0.05599044 Energy: -155.10428770 CI Coefficients of symmetry 3 ============================= 220 2a 200 a0 0.93144075 220 a0 200 2a 0.24261058 220 a2 200 a0 0.10357610 220 a2 200 0a -0.09946145 220 0a 200 a2 -0.08671928 220 2a 200 0a -0.08013949 Energy: -154.97370459 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 35.44 7.02 28.28 0.02 REAL TIME * 41.42 SEC DISK USED * 5.94 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2286 conf 4936 CSFs N elec internal: 201118 conf 788634 CSFs N-1 el internal: 232630 conf 1593756 CSFs N-2 el internal: 103503 conf 1077810 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.80 sec, npass= 1 Memory used: 4.01 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10428770 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 1593756 Number of internal configurations: 197716 Number of singly external configurations: 120835532 Number of doubly external configurations: 2997776 Total number of contracted configurations: 124031024 Total number of uncontracted configurations:13120673052 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99197452 Zeroth-order valence energy: -14.23726622 Zeroth-order total energy: -87.34143055 First-order energy: -67.76285715 Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03706177 -0.01111853 -155.11540623 -0.01111853 -0.48696613 0.37D-01 0.95D-01 49.62 2 1 1 1.13589094 -0.53567395 -155.63996165 -0.52455541 -0.00277808 0.44D-03 0.32D-03 143.57 3 1 1 1.13798828 -0.53894324 -155.64323095 -0.00326930 -0.00167129 0.15D-04 0.61D-05 237.26 4 1 1 1.13847847 -0.53916202 -155.64344972 -0.00021877 -0.00006291 0.50D-06 0.26D-06 330.76 5 1 1 1.13856000 -0.53918919 -155.64347689 -0.00002717 -0.00004404 0.24D-07 0.11D-07 424.10 6 1 1 1.13857535 -0.53919387 -155.64348157 -0.00000468 -0.00000279 0.12D-08 0.53D-09 517.41 7 1 1 1.13857863 -0.53919490 -155.64348260 -0.00000103 -0.00000158 0.70D-10 0.30D-10 610.52 8 1 1 1.13857926 -0.53919505 -155.64348275 -0.00000015 -0.00000014 0.45D-11 0.18D-11 703.62 9 1 1 1.13857942 -0.53919509 -155.64348279 -0.00000004 -0.00000007 0.30D-12 0.12D-12 796.57 Energies without level shift correction: 9 1 1 1.13857942 -0.49762126 -155.60190896 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00537280 0.00244940 Space S -0.11394241 0.03954986 Space P -0.37830606 0.09658017 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 14.9% 17.0% P 0.1% 61.0% 0.1% Initialization: 1.5% Other: 1.8% Total CPU: 796.6 seconds ===================================== gnormi= 1.00244940 gnorms= 0.03954986 gnormp= 0.09658017 gnorm= 1.13857942 ecorri= -0.00537280 ecorrs= -0.11394241 ecorrp= -0.37830606 ecorr= -0.53919509 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9425361 2222202222220000 -0.1752772 222220/\222200/\ 0.1174494 222220//222200\\ 0.1162231 2222200222220020 -0.0693145 2222200022220022 -0.0655321 2222202022220002 -0.0559902 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 0.00244940 -0.00537279 0.52755172 Singles 0.03954986 -0.11394239 -0.24692346 Pairs 0.09658017 -0.37830604 -0.81982335 Total 1.13857942 -0.49762123 -0.53919509 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10428770 Nuclear energy 103.88781019 Kinetic energy 155.42993817 One electron energy -413.14554834 Two electron energy 153.61425536 Virial quotient -1.00137390 Correlation energy -0.53919509 !RSPT2 STATE 1.1 Energy -155.643482788730 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> -155.602522272094 Correlation energy -0.56727964 !RSPT3 STATE 1.1 Energy -155.671567339798 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 4136.15 4100.71 7.02 28.28 0.02 REAL TIME * 4183.44 SEC DISK USED * 6.56 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2235 conf 7460 CSFs N elec internal: 199606 conf 1394910 CSFs N-1 el internal: 231328 conf 3048678 CSFs N-2 el internal: 102060 conf 2152557 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.97370459 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 3048678 Number of internal configurations: 348590 Number of singly external configurations: 231072624 Number of doubly external configurations: 2997776 Total number of contracted configurations: 234418990 Total number of uncontracted configurations:26206835263 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99197452 Zeroth-order valence energy: -13.78087326 Zeroth-order total energy: -86.88503759 First-order energy: -68.08866700 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 13.46 seconds. Energy denominators for pairs finished in 0 passes. Storage:22246720 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 1.04501152 -0.01350346 -154.98720805 -0.01350346 -0.49746912 0.45D-01 0.97D-01 89.35 2 1 1 1.14520455 -0.54861440 -155.52231899 -0.53511095 -0.00251579 0.57D-03 0.35D-03 268.72 3 1 1 1.14767223 -0.55227915 -155.52598374 -0.00366475 -0.00187896 0.20D-04 0.70D-05 443.75 4 1 1 1.14820692 -0.55252170 -155.52622629 -0.00024255 -0.00005365 0.71D-06 0.33D-06 613.82 5 1 1 1.14830552 -0.55255450 -155.52625909 -0.00003280 -0.00005233 0.37D-07 0.13D-07 783.54 6 1 1 1.14832248 -0.55255968 -155.52626427 -0.00000518 -0.00000250 0.20D-08 0.74D-09 951.97 7 1 1 1.14832658 -0.55256097 -155.52626556 -0.00000128 -0.00000198 0.13D-09 0.41D-10 1104.40 8 1 1 1.14832730 -0.55256114 -155.52626572 -0.00000017 -0.00000013 0.96D-11 0.26D-11 1257.20 9 1 1 1.14832750 -0.55256119 -155.52626578 -0.00000005 -0.00000009 0.79D-12 0.17D-12 1421.76 Energies without level shift correction: 9 1 1 1.14832750 -0.50806293 -155.48176752 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00537456 0.00267687 Space S -0.12283406 0.04733624 Space P -0.37985432 0.09831439 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 14.0% 37.8% P 0.1% 41.0% 0.1% Initialization: 1.2% Other: 1.9% Total CPU: 1421.8 seconds ===================================== gnormi= 1.00267687 gnorms= 0.04733624 gnormp= 0.09831439 gnorm= 1.14832750 ecorri= -0.00537456 ecorrs= -0.12283406 ecorrp= -0.37985432 ecorr= -0.55256119 Reference coefficients greater than 0.0500000 ============================================= 2222202/222200/0 0.9314407 222220/02222002/ 0.2426101 222220/2222200/0 0.1035767 222220/22222000/ -0.0994611 2222200/222200/2 -0.0867196 2222202/2222000/ -0.0801401 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00267687 -0.00537455 0.54087059 Singles 0.04733624 -0.12283404 -0.26718473 Pairs 0.09831439 -0.37985431 -0.82624705 Total 1.14832750 -0.50806290 -0.55256119 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.97370459 Nuclear energy 103.88781019 Kinetic energy 155.67544980 One electron energy -412.99853316 Two electron energy 153.58445720 Virial quotient -0.99904170 Correlation energy -0.55256119 !RSPT2 STATE 1.3 Energy -155.526265775517 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -155.474284219781 Correlation energy -0.57482937 !RSPT3 STATE 1.3 Energy -155.548533960094 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 12212.66 8076.51 4100.71 7.02 28.28 0.02 REAL TIME * 12342.70 SEC DISK USED * 10.69 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 2286 conf 4936 CSFs N elec internal: 201118 conf 788634 CSFs N-1 el internal: 232630 conf 1593756 CSFs N-2 el internal: 103503 conf 1077810 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10428770 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 1593756 Number of internal configurations: 197716 Number of singly external configurations: 120835532 Number of doubly external configurations: 2997776 Total number of contracted configurations: 124031024 Total number of uncontracted configurations:13120673052 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99197452 Zeroth-order valence energy: -8.84622069 Zeroth-order total energy: -81.95038502 First-order energy: -73.15390268 Diagonal Coupling coefficients finished. Storage:72180441 words, CPU-Time: 6.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 6242875 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 1.03544015 -0.01063204 -155.11491975 -0.01063204 -0.48421419 0.35D-01 0.95D-01 48.58 2 1 1 1.13333287 -0.53203112 -155.63631883 -0.52139908 -0.00274227 0.41D-03 0.30D-03 156.64 3 1 1 1.13534132 -0.53518755 -155.63947525 -0.00315643 -0.00161354 0.14D-04 0.58D-05 269.14 4 1 1 1.13581297 -0.53539711 -155.63968481 -0.00020956 -0.00006124 0.45D-06 0.24D-06 380.14 5 1 1 1.13588948 -0.53542259 -155.63971029 -0.00002548 -0.00004166 0.21D-07 0.96D-08 486.91 6 1 1 1.13590393 -0.53542699 -155.63971469 -0.00000440 -0.00000266 0.10D-08 0.47D-09 597.16 7 1 1 1.13590694 -0.53542793 -155.63971564 -0.00000094 -0.00000147 0.58D-10 0.26D-10 707.42 8 1 1 1.13590752 -0.53542807 -155.63971577 -0.00000014 -0.00000013 0.37D-11 0.15D-11 818.49 Energies without level shift correction: 8 1 1 1.13590752 -0.49465582 -155.59894352 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00524177 0.00231135 Space S -0.11223101 0.03783541 Space P -0.37718304 0.09576076 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 13.2% 15.1% P 0.1% 65.0% 0.1% Initialization: 1.1% Other: 1.6% Total CPU: 818.5 seconds ===================================== gnormi= 1.00231135 gnorms= 0.03783541 gnormp= 0.09576076 gnorm= 1.13590752 ecorri= -0.00524177 ecorrs= -0.11223101 ecorrp= -0.37718304 ecorr= -0.53542807 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9425361 2222202222220000 -0.1752772 222220/\222200/\ 0.1174494 222220//222200\\ 0.1162231 2222200222220020 -0.0693145 2222200022220022 -0.0655321 2222202022220002 -0.0559902 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 0.00231135 -0.00524175 0.52408029 Singles 0.03783541 -0.11223093 -0.24296333 Pairs 0.09576076 -0.37718300 -0.81654504 Total 1.13590752 -0.49465568 -0.53542807 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10428770 Nuclear energy 103.88781019 Kinetic energy 155.42534484 One electron energy -413.14532433 Two electron energy 153.61779836 Virial quotient -1.00137925 Correlation energy -0.53542807 !RSPT2 STATE 1.1 Energy -155.639715774274 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> -155.603658107393 Correlation energy -0.56723864 !RSPT3 STATE 1.1 Energy -155.671526341162 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 16243.67 4031.01 8076.51 4100.71 7.02 28.28 0.02 REAL TIME * 16411.61 SEC DISK USED * 10.69 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 2235 conf 7460 CSFs N elec internal: 199606 conf 1394910 CSFs N-1 el internal: 231328 conf 3048678 CSFs N-2 el internal: 102060 conf 2152557 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 10 ( 3 2 3 2 ) Number of external orbitals: 302 ( 100 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.97370459 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 3048678 Number of internal configurations: 348590 Number of singly external configurations: 231072624 Number of doubly external configurations: 2997776 Total number of contracted configurations: 234418990 Total number of uncontracted configurations:26206835263 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.34D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99197452 Zeroth-order valence energy: -8.60893945 Zeroth-order total energy: -81.71310378 First-order energy: -73.26060081 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 11.43 seconds. Energy denominators for pairs finished in 0 passes. Storage:22246720 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 1.03850059 -0.01155018 -154.98525477 -0.01155018 -0.48907131 0.39D-01 0.95D-01 82.59 2 1 1 1.13623185 -0.53733794 -155.51104253 -0.52578777 -0.00254982 0.46D-03 0.32D-03 250.48 3 1 1 1.13839975 -0.54067705 -155.51438164 -0.00333910 -0.00171275 0.15D-04 0.61D-05 416.21 4 1 1 1.13889272 -0.54089746 -155.51460205 -0.00022041 -0.00005661 0.50D-06 0.27D-06 581.15 5 1 1 1.13897615 -0.54092520 -155.51462979 -0.00002774 -0.00004535 0.24D-07 0.10D-07 747.69 6 1 1 1.13899122 -0.54092980 -155.51463439 -0.00000460 -0.00000258 0.12D-08 0.53D-09 912.58 7 1 1 1.13899450 -0.54093083 -155.51463542 -0.00000103 -0.00000162 0.66D-10 0.29D-10 1075.67 8 1 1 1.13899511 -0.54093097 -155.51463556 -0.00000014 -0.00000013 0.41D-11 0.17D-11 1238.40 9 1 1 1.13899527 -0.54093101 -155.51463560 -0.00000004 -0.00000007 0.27D-12 0.11D-12 1398.90 Energies without level shift correction: 9 1 1 1.13899527 -0.49923243 -155.47293702 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00502907 0.00228604 Space S -0.11757965 0.04078498 Space P -0.37662371 0.09592425 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 14.1% 38.2% P 0.1% 41.0% 0.1% Initialization: 1.1% Other: 1.8% Total CPU: 1398.9 seconds ===================================== gnormi= 1.00228604 gnorms= 0.04078498 gnormp= 0.09592425 gnorm= 1.13899527 ecorri= -0.00502907 ecorrs= -0.11757965 ecorrp= -0.37662371 ecorr= -0.54093101 Reference coefficients greater than 0.0500000 ============================================= 2222202/222200/0 0.9314407 222220/02222002/ 0.2426101 222220/2222200/0 0.1035767 222220/22222000/ -0.0994611 2222200/222200/2 -0.0867196 2222202/2222000/ -0.0801401 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00228604 -0.00502907 0.53003272 Singles 0.04078498 -0.11757963 -0.25480105 Pairs 0.09592425 -0.37662370 -0.81616268 Total 1.13899527 -0.49923239 -0.54093101 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.97370459 Nuclear energy 103.88781019 Kinetic energy 155.67723919 One electron energy -413.02415454 Two electron energy 153.62170875 Virial quotient -0.99895551 Correlation energy -0.54093101 !RSPT2 STATE 1.3 Energy -155.514635597238 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -155.476738484778 Correlation energy -0.57295323 !RSPT3 STATE 1.3 Energy -155.546657824804 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1864.47 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 23711.59 7467.92 4031.01 8076.51 4100.71 7.02 28.28 0.02 REAL TIME * 23956.22 SEC DISK USED * 10.69 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.546657824804 RS3 RS3 RS3 RS3 MULTI -155.54665782 -155.67152634 -155.54853396 -155.67156734 -154.97370459 ********************************************************************************************************************************** Molpro calculation terminated