Working directory : /state/partition1/1198322/molpro.kGGubE1ORd/ Global scratch directory : /state/partition1/1198322/molpro.kGGubE1ORd/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198322/molpro.kGGubE1ORd/ id : irsamc Nodes nprocs compute-13-0.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,1Au calculation memory,8000,m file,2,glyoxal_sa2cas12_avtz_au.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C 1.21360282 0.75840215 0.00000000 C -1.21360282 -0.75840215 0.00000000 O 3.25581408 -0.26453186 0.00000000 O -3.25581408 0.26453186 0.00000000 H 0.96135276 2.81883243 0.00000000 H -0.96135276 -2.81883243 0.00000000} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,4,0,4,0 wf,30,1,0 wf,30,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,2,0} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,2,0} 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 * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag,1Au calculation 64 bit serial version DATE: 07-Feb-22 TIME: 15:41:36 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 8000 MW Total memory per node: 8000 MW GA preallocation disabled GA check disabled Variable memory set to 8000.0 MW Permanent file 2 glyoxal_sa2cas12_avtz_au.wfu assigned. Implementation=df Size= 24.85 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 = 7.10000000 _EHOMO = -0.43490371 _LUMO = 2.20000000 _ELUMO = 0.04980614 _ENERGC = -227.31087662 _ENERGY = -227.32218537 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 101.97681114 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 30-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/GLYOXAL/molpro.xml _PGROUP = C2h _TIME = 14:13:16 _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 = 0.02886789 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.32 SEC DISK USED * 36.33 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.213602820 0.758402150 0.000000000 2 C 6.00 -1.213602820 -0.758402150 0.000000000 3 O 8.00 3.255814080 -0.264531860 0.000000000 4 O 8.00 -3.255814080 0.264531860 0.000000000 5 H 1.00 0.961352760 2.818832430 0.000000000 6 H 1.00 -0.961352760 -2.818832430 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824 ( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370) Bond angles 1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591 3-1-5 123.58582910 4-2-6 123.58582910 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg ) NUCLEAR REPULSION ENERGY 101.97681114 Eigenvalues of metric 1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02 2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01 3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02 4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 645.399 MB (compressed) written to integral file ( 66.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.66 SEC, REAL TIME: 2.20 SEC SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.23 SEC, REAL TIME: 1.55 SEC FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 508.30 500 700 610 900 950 970 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 24.85 500 610 700 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 * 9.00 8.88 0.01 REAL TIME * 11.57 SEC DISK USED * 1.67 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: 8 ( 4 0 4 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 42756 (156832 determinants, 627264 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 42336 (156800 determinants, 627264 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: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual ) Total number of variables: 314900 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 21 66 0 -226.79119177 -226.79119177 -0.00000000 0.00006049 0.00000000 0.00000002 0.64E-06 6.58 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.76E-08) Final energy: -226.79119177 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99816 2.1 2.00000 0.00000 1 1 s 1.00033 3.1 2.00000 0.00000 3 2 s 0.89276 4.1 2.00000 0.00000 1 2 s -0.60381 1 1 py -0.41837 3 2 s 0.25969 5 1 s -0.70322 5 3 s 0.39630 5.1 1.00000 0.00000 1 2 s 0.53865 1 1 py -0.46630 3 1 px -0.67648 6.1 1.00000 0.00000 1 1 px 0.70141 1 1 py 0.29565 3 1 py 0.53503 7.1 1.00000 0.00000 1 1 px -0.36559 1 1 py -0.29543 3 1 px 0.48028 3 1 py 0.68678 5 1 s -0.37433 8.1 1.00000 0.00000 1 2 s -0.87624 1 1 px -1.11712 1 1 py 0.44824 3 2 s 0.63900 3 4 s 0.51862 3 5 s 0.41656 3 1 px -1.00649 3 1 py 0.76199 5 2 s -0.26112 1.2 1.00000 0.00000 1 1 pz 0.57186 3 1 pz 0.66779 2.2 1.00000 0.00000 1 1 pz 0.68350 3 1 pz -0.76532 1.3 2.00000 0.00000 3 1 s 0.99830 2.3 2.00000 0.00000 1 1 s 1.00004 3.3 2.00000 0.00000 3 2 s 0.92213 4.3 2.00000 0.00000 1 2 s 0.54948 1 1 py 0.51379 5 1 s 0.74147 5 3 s -0.36391 5.3 1.00000 0.00000 1 2 s -0.47850 1 1 px -0.46211 1 1 py 0.30842 3 1 px 0.67581 3 1 py -0.30595 6.3 1.00000 0.00000 3 1 px 0.38042 3 1 py 0.84890 7.3 1.00000 0.00000 1 2 s -0.95494 1 1 px 0.57403 1 1 py 0.83065 3 1 px -0.78140 3 1 py -0.46746 5 3 s -0.28969 8.3 1.00000 0.00000 1 2 s -0.57991 1 5 s -0.70781 1 1 px -1.28272 3 2 s 0.60043 3 4 s 0.47371 3 5 s 0.56539 3 1 px -0.83116 3 1 py 0.92459 3 3 py -0.33566 1.4 1.00000 0.00000 1 1 pz 0.48404 3 1 pz 0.77313 2.4 1.00000 0.00000 1 1 pz 1.05079 3 1 pz -0.90063 CI Coefficients of symmetry 1 ============================= 2220 20 2200 20 0.94502529 2220 22 2200 00 -0.12751995 2220 02 2200 20 -0.08892234 2220 ab 2200 ba 0.07880824 2220 ba 2200 ab 0.07880824 2220 aa 2200 bb -0.07041205 2220 bb 2200 aa -0.07041205 2220 20 2200 02 -0.05716388 2220 00 2200 22 -0.05590208 Energy: -226.85405975 CI Coefficients of symmetry 2 ============================= 22b0 2a 2200 20 0.64322260 22a0 2b 2200 20 -0.64322260 2220 22 2b00 a0 0.13767560 2220 22 2a00 b0 -0.13767560 2220 20 2b00 2a 0.13087496 2220 20 2a00 2b -0.13087496 2b20 2a 2200 20 0.05154743 2a20 2b 2200 20 -0.05154743 Energy: -226.72832380 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -226.854059746799 Nuclear energy 101.97681114 Kinetic energy 226.74413168 One electron energy -511.91229677 Two electron energy 183.08142589 Virial ratio 2.00048481 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -226.728323800032 Nuclear energy 101.97681114 Kinetic energy 226.87894325 One electron energy -511.85744205 Two electron energy 183.15230711 Virial ratio 1.99933612 !MCSCF STATE 1.2 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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|1.2> 0.028867852847 au = 0.073369957438 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.60576 3 1 s 0.99816 2.1 2.00000 -11.31633 1 1 s 1.00033 3.1 2.00000 -1.20294 3 2 s 0.89454 4.1 2.00000 -0.82745 1 2 s -0.60503 1 1 py -0.41877 3 2 s 0.25349 5 1 s -0.70432 5 3 s 0.39742 5.1 1.98081 -0.92238 1 2 s 0.52610 1 1 px 0.26780 1 1 py -0.45271 3 1 px -0.68077 6.1 1.98052 -0.76127 1 2 s -0.25844 1 1 px 0.68973 1 1 py 0.32109 3 1 py 0.52161 7.1 1.54584 -0.36344 1 1 px -0.35969 1 1 py -0.28964 3 1 px 0.48568 3 1 py 0.68927 5 1 s -0.37198 8.1 0.02014 1.03193 1 2 s -0.87696 1 1 px -1.12031 1 1 py 0.44845 3 2 s 0.63813 3 4 s 0.51899 3 5 s 0.41633 3 1 px -1.00349 3 1 py 0.76073 5 2 s -0.26092 1.2 1.94626 -0.59169 1 1 pz 0.55033 3 1 pz 0.69127 2.2 0.56174 -0.02714 1 1 pz 0.70096 3 1 pz -0.74418 1.3 2.00000 -20.60575 3 1 s 0.99830 2.3 2.00000 -11.31573 1 1 s 1.00004 3.3 2.00000 -1.18850 3 2 s 0.92237 4.3 2.00000 -0.78693 1 2 s 0.54967 1 1 py 0.51386 5 1 s 0.74164 5 3 s -0.36395 5.3 1.97962 -0.94456 1 2 s -0.47348 1 1 px -0.46017 1 1 py 0.30666 3 1 px 0.67349 3 1 py -0.32208 6.3 1.94132 -0.50501 3 1 px 0.38019 3 1 py 0.83549 7.3 0.03081 0.64781 1 2 s -0.95851 1 1 px 0.55829 1 1 py 0.83156 3 1 px -0.79511 3 1 py -0.47101 5 3 s -0.29333 8.3 0.01973 0.98260 1 2 s -0.57240 1 5 s -0.70633 1 1 px -1.28984 3 2 s 0.59789 3 4 s 0.47356 3 5 s 0.56502 3 1 px -0.82007 3 1 py 0.92951 3 3 py -0.33792 1.4 1.91997 -0.53223 1 1 pz 0.44236 3 1 pz 0.80793 2.4 0.07323 0.32145 1 1 pz 1.06901 3 1 pz -0.86954 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 ============================= 2220 20 2200 20 0.93938701 2220 22 2200 00 -0.12742612 2220 02 2200 20 -0.08505054 2220 ab 2200 ba 0.07522137 2220 ba 2200 ab 0.07522137 2220 aa 2200 bb -0.07037680 2220 bb 2200 aa -0.07037680 2220 ab 2200 20 0.06650942 2220 ba 2200 20 -0.06650942 2220 20 2200 ab 0.05928777 2220 20 2200 ba -0.05928777 2220 00 2200 22 -0.05589359 2220 20 2200 02 -0.05394593 Energy: -226.85405975 CI Coefficients of symmetry 2 ============================= 22b0 2a 2200 20 0.64578875 22a0 2b 2200 20 -0.64578875 2220 22 2b00 a0 0.13890335 2220 22 2a00 b0 -0.13890335 2220 20 2b00 2a 0.13167110 2220 20 2a00 2b -0.13167110 Energy: -226.72832380 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 24.85 500 610 700 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 * 19.35 10.35 8.88 0.01 REAL TIME * 22.84 SEC DISK USED * 1.67 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: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 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: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85405975 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62667615 Zeroth-order valence energy: -17.23733047 Zeroth-order total energy: -145.88719548 First-order energy: -80.96686426 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.83 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04668804 -0.01400641 -226.86806616 -0.01400641 -0.55423357 0.47D-01 0.73D-01 168.55 2 1 1 1.12222600 -0.59479747 -227.44885721 -0.58079105 -0.00041220 0.53D-03 0.34D-03 411.29 3 1 1 1.12378486 -0.59868617 -227.45274591 -0.00388870 -0.00262767 0.23D-04 0.52D-05 653.65 4 1 1 1.12410671 -0.59888153 -227.45294127 -0.00019536 -0.00000704 0.83D-06 0.32D-06 895.59 5 1 1 1.12418101 -0.59890799 -227.45296773 -0.00002646 -0.00007760 0.50D-07 0.12D-07 1137.06 6 1 1 1.12419163 -0.59891133 -227.45297108 -0.00000335 -0.00000117 0.29D-08 0.85D-09 1378.28 7 1 1 1.12419505 -0.59891241 -227.45297215 -0.00000107 -0.00000325 0.21D-09 0.49D-10 1619.11 8 1 1 1.12419556 -0.59891252 -227.45297227 -0.00000012 -0.00000010 0.15D-10 0.37D-11 1859.80 9 1 1 1.12419575 -0.59891257 -227.45297232 -0.00000005 -0.00000017 0.13D-11 0.26D-12 2100.63 Energies without level shift correction: 9 1 1 1.12419575 -0.56165385 -227.41571359 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00675368 0.00269565 Space S -0.17044633 0.04799231 Space P -0.38445384 0.07350778 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.6% 31.5% P 0.2% 43.2% 0.0% Initialization: 2.3% Other: 1.8% Total CPU: 2100.6 seconds ===================================== gnormi= 1.00269565 gnorms= 0.04799231 gnormp= 0.07350778 gnorm= 1.12419575 ecorri= -0.00675368 ecorrs= -0.17044633 ecorrp= -0.38445384 ecorr= -0.59891257 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9393870 2222202222220000 -0.1274260 222220//222200\\ -0.1218963 222220/\22220020 0.0940585 2222200222220020 -0.0850507 22222020222200/\ 0.0838464 222220/\222200/\ -0.0800656 2222200022220022 -0.0558937 2222202022220002 -0.0539462 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 0.00269565 -0.00675367 0.58450914 Singles 0.04799231 -0.17044631 -0.36350661 Pairs 0.07350778 -0.38445383 -0.81991510 Total 1.12419575 -0.56165381 -0.59891257 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85405975 Nuclear energy 101.97681114 Kinetic energy 227.15040511 One electron energy -511.58393084 Two electron energy 182.15414739 Virial quotient -1.00133201 Correlation energy -0.59891257 !RSPT2 STATE 1.1 Energy -227.452972317081 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> -227.405833945646 Correlation energy -0.62030222 !RSPT3 STATE 1.1 Energy -227.474361964265 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 24.85 500 610 700 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 * 15196.05 15176.70 10.35 8.88 0.01 REAL TIME * 15303.01 SEC DISK USED * 12.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14416 conf 42336 CSFs N elec internal: 514416 conf 2312300 CSFs N-1 el internal: 726688 conf 6044728 CSFs N-2 el internal: 476705 conf 6750819 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: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.72832380 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6044728 Number of internal configurations: 577008 Number of singly external configurations: 317830704 Number of doubly external configurations: 1443632 Total number of contracted configurations: 319851344 Total number of uncontracted configurations:38711017144 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62667615 Zeroth-order valence energy: -16.64944917 Zeroth-order total energy: -145.29931419 First-order energy: -81.42900961 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 39.84 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9573779 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 1.06252473 -0.01875742 -226.74708122 -0.01875742 -0.57946214 0.63D-01 0.75D-01 167.09 2 1 1 1.14118393 -0.62723525 -227.35555905 -0.60847783 -0.00089456 0.77D-03 0.39D-03 409.65 3 1 1 1.14349233 -0.63194565 -227.36026945 -0.00471040 -0.00306717 0.34D-04 0.60D-05 651.77 4 1 1 1.14390200 -0.63218953 -227.36051333 -0.00024387 -0.00001603 0.14D-05 0.41D-06 893.50 5 1 1 1.14400913 -0.63222707 -227.36055087 -0.00003755 -0.00009659 0.94D-07 0.15D-07 1134.55 6 1 1 1.14402319 -0.63223151 -227.36055531 -0.00000443 -0.00000151 0.63D-08 0.12D-08 1375.86 7 1 1 1.14402843 -0.63223315 -227.36055695 -0.00000164 -0.00000437 0.54D-09 0.64D-10 1616.56 8 1 1 1.14402913 -0.63223331 -227.36055711 -0.00000016 -0.00000011 0.48D-10 0.55D-11 1857.44 9 1 1 1.14402944 -0.63223339 -227.36055719 -0.00000008 -0.00000025 0.48D-11 0.36D-12 2098.21 Energies without level shift correction: 9 1 1 1.14402944 -0.58902455 -227.31734835 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00785248 0.00369844 Space S -0.19550464 0.06515434 Space P -0.38566743 0.07517666 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.7% 31.5% P 0.2% 43.1% 0.0% Initialization: 2.2% Other: 1.8% Total CPU: 2098.2 seconds ===================================== gnormi= 1.00369844 gnorms= 0.06515434 gnormp= 0.07517666 gnorm= 1.14402944 ecorri= -0.00785248 ecorrs= -0.19550464 ecorrp= -0.38566743 ecorr= -0.63223339 Reference coefficients greater than 0.0500000 ============================================= 2222/02\22220020 0.9132832 22222022222/00\0 0.1964392 22222020222/002\ 0.1862108 222220//222\002\ -0.0807793 222/202\22220020 0.0694403 2222/02/222\\020 -0.0693328 2222/0/2222200\\ -0.0610402 2222/0\2222200/\ 0.0567405 222/20\222220020 0.0518985 222200202222/02\ 0.0510667 2222/02\22220002 -0.0500594 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00369844 -0.00785247 0.61537632 Singles 0.06515434 -0.19550461 -0.41969236 Pairs 0.07517666 -0.38566742 -0.82791735 Total 1.14402944 -0.58902450 -0.63223339 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.72832380 Nuclear energy 101.97681114 Kinetic energy 227.22206714 One electron energy -511.42344700 Two electron energy 182.08607868 Virial quotient -1.00060949 Correlation energy -0.63223339 !RSPT2 STATE 1.2 Energy -227.360557186551 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -227.286092768503 Correlation energy -0.63810413 !RSPT3 STATE 1.2 Energy -227.366427933834 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 24.85 500 610 700 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 * 30404.95 15208.90 15176.70 10.35 8.88 0.01 REAL TIME * 30613.30 SEC DISK USED * 12.54 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: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 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: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85405975 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62667615 Zeroth-order valence energy: -11.84756780 Zeroth-order total energy: -140.49743282 First-order energy: -86.35662693 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 40.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04490393 -0.01347118 -226.86753093 -0.01347118 -0.55137049 0.45D-01 0.73D-01 167.98 2 1 1 1.11994535 -0.59121028 -227.44527003 -0.57773910 -0.00043960 0.48D-03 0.33D-03 411.99 3 1 1 1.12139934 -0.59495936 -227.44901911 -0.00374908 -0.00253965 0.20D-04 0.49D-05 654.20 4 1 1 1.12171152 -0.59514640 -227.44920615 -0.00018704 -0.00000987 0.71D-06 0.30D-06 896.64 5 1 1 1.12178013 -0.59517082 -227.44923057 -0.00002442 -0.00007308 0.41D-07 0.11D-07 1139.24 6 1 1 1.12179021 -0.59517399 -227.44923373 -0.00000317 -0.00000132 0.22D-08 0.76D-09 1382.33 7 1 1 1.12179329 -0.59517495 -227.44923470 -0.00000097 -0.00000298 0.15D-09 0.42D-10 1625.81 8 1 1 1.12179376 -0.59517506 -227.44923481 -0.00000011 -0.00000011 0.10D-10 0.31D-11 1868.47 Energies without level shift correction: 8 1 1 1.12179376 -0.55863693 -227.41269668 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00661390 0.00256224 Space S -0.16841728 0.04620411 Space P -0.38360575 0.07302741 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.0% S 16.6% 31.1% P 0.2% 42.7% 0.0% Initialization: 2.5% Other: 1.9% Total CPU: 1868.5 seconds ===================================== gnormi= 1.00256224 gnorms= 0.04620411 gnormp= 0.07302741 gnorm= 1.12179376 ecorri= -0.00661390 ecorrs= -0.16841728 ecorrp= -0.38360575 ecorr= -0.59517506 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9393870 2222202222220000 -0.1274260 222220//222200\\ -0.1218963 222220/\22220020 0.0940585 2222200222220020 -0.0850507 22222020222200/\ 0.0838464 222220/\222200/\ -0.0800656 2222200022220022 -0.0558937 2222202022220002 -0.0539462 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 0.00256224 -0.00661388 0.58108186 Singles 0.04620411 -0.16841715 -0.35886537 Pairs 0.07302741 -0.38360568 -0.81739155 Total 1.12179376 -0.55863670 -0.59517506 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85405975 Nuclear energy 101.97681114 Kinetic energy 227.14169631 One electron energy -511.57219581 Two electron energy 182.14614987 Virial quotient -1.00135395 Correlation energy -0.59517506 !RSPT2 STATE 1.1 Energy -227.449234809975 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> -227.407146180409 Correlation energy -0.62044894 !RSPT3 STATE 1.1 Energy -227.474508687554 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 24.85 500 610 700 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 * 45650.79 15245.84 15208.90 15176.70 10.35 8.88 0.01 REAL TIME * 45950.83 SEC DISK USED * 12.54 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14416 conf 42336 CSFs N elec internal: 514416 conf 2312300 CSFs N-1 el internal: 726688 conf 6044728 CSFs N-2 el internal: 476705 conf 6750819 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: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.72832380 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6044728 Number of internal configurations: 577008 Number of singly external configurations: 317830704 Number of doubly external configurations: 1443632 Total number of contracted configurations: 319851344 Total number of uncontracted configurations:38711017144 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62667615 Zeroth-order valence energy: -11.50654010 Zeroth-order total energy: -140.15640511 First-order energy: -86.57191869 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.50 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9573779 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 1.05420775 -0.01626233 -226.74458613 -0.01626233 -0.56866785 0.54D-01 0.73D-01 176.81 2 1 1 1.13062098 -0.61292204 -227.34124584 -0.59665971 -0.00077641 0.60D-03 0.35D-03 428.46 3 1 1 1.13243999 -0.61709991 -227.34542371 -0.00417788 -0.00276322 0.25D-04 0.51D-05 687.68 4 1 1 1.13279233 -0.61730770 -227.34563150 -0.00020779 -0.00001231 0.86D-06 0.32D-06 936.74 5 1 1 1.13287268 -0.61733600 -227.34565980 -0.00002830 -0.00008085 0.51D-07 0.11D-07 1182.88 6 1 1 1.13288362 -0.61733944 -227.34566324 -0.00000343 -0.00000119 0.28D-08 0.81D-09 1426.25 7 1 1 1.13288714 -0.61734054 -227.34566434 -0.00000110 -0.00000335 0.19D-09 0.42D-10 1669.78 8 1 1 1.13288762 -0.61734065 -227.34566445 -0.00000011 -0.00000009 0.13D-10 0.32D-11 1913.42 9 1 1 1.13288781 -0.61734070 -227.34566450 -0.00000004 -0.00000017 0.11D-11 0.20D-12 2157.75 Energies without level shift correction: 9 1 1 1.13288781 -0.57747435 -227.30579815 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00736602 0.00308172 Space S -0.18732035 0.05626308 Space P -0.38278799 0.07354301 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 16.5% 31.1% P 0.2% 43.5% 0.0% Initialization: 2.3% Other: 1.8% Total CPU: 2157.8 seconds ===================================== gnormi= 1.00308172 gnorms= 0.05626308 gnormp= 0.07354301 gnorm= 1.13288781 ecorri= -0.00736602 ecorrs= -0.18732035 ecorrp= -0.38278799 ecorr= -0.61734070 Reference coefficients greater than 0.0500000 ============================================= 2222/02\22220020 0.9132832 22222022222/00\0 0.1964392 22222020222/002\ 0.1862108 222220//222\002\ -0.0807793 222/202\22220020 0.0694403 2222/02/222\\020 -0.0693328 2222/0/2222200\\ -0.0610402 2222/0\2222200/\ 0.0567405 222/20\222220020 0.0518985 222200202222/02\ 0.0510667 2222/02\22220002 -0.0500594 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00308172 -0.00736601 0.60159159 Singles 0.05626308 -0.18732033 -0.40050425 Pairs 0.07354301 -0.38278798 -0.81842803 Total 1.13288781 -0.57747432 -0.61734070 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.72832380 Nuclear energy 101.97681114 Kinetic energy 227.22918963 One electron energy -511.45378753 Two electron energy 182.13131189 Virial quotient -1.00051259 Correlation energy -0.61734070 !RSPT2 STATE 1.2 Energy -227.345664495082 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -227.290798495525 Correlation energy -0.63722073 !RSPT3 STATE 1.2 Energy -227.365544532093 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 24.85 500 610 700 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 * 60946.69 15295.89 15245.84 15208.90 15176.70 10.35 8.88 0.01 REAL TIME * 61351.00 SEC DISK USED * 12.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -227.365544532093 RS3 RS3 RS3 RS3 MULTI -227.36554453 -227.47450869 -227.36642793 -227.47436196 -226.72832380 ********************************************************************************************************************************** Molpro calculation terminated