Working directory : /state/partition1/1199205/molpro.HVMvruGfbk/ Global scratch directory : /state/partition1/1199205/molpro.HVMvruGfbk/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1199205/molpro.HVMvruGfbk/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,Glyoxal, CASPT3(14,13)/aug-cc-pVTZ 1Ag,1Bu calculation memory,8000,m file,2,glyoxal_sa2cas13_avtz_bu.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,8,2,9,2 closed,4,0,4,0 wf,30,1,0 wf,30,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,3,0} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,3,0} 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(14,13)/aug-cc-pVTZ 1Ag,1Bu calculation 64 bit serial version DATE: 11-Feb-22 TIME: 22:39:20 ********************************************************************************************************************************** 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_sa2cas13_avtz_bu.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 = -227.13085857 _ENERGY = -227.14091700 _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 = 0.07519776 _TRDMY = -0.55196250 _TRDMZ = -0.00000000 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 * 0.12 0.01 REAL TIME * 0.46 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: 1.67 SEC, REAL TIME: 2.30 SEC SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.30 SEC, REAL TIME: 1.66 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 * 9.22 9.10 0.01 REAL TIME * 12.20 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: 13 ( 4 2 5 2 ) Number of external orbitals: 209 ( 68 37 67 37 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 184796 (736688 determinants, 2944656 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 184096 (736288 determinants, 2944656 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: 1331 ( 36 closed/active, 540 closed/virtual, 0 active/active, 755 active/virtual ) Total number of variables: 1474307 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 60 0 -226.72687969 -226.72687969 -0.00000000 0.00006958 0.00000000 0.00000003 0.34E-06 29.25 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.22E-07) Final energy: -226.72687969 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99815 2.1 2.00000 0.00000 1 1 s 1.00032 3.1 2.00000 0.00000 3 2 s 0.88357 4.1 2.00000 0.00000 1 2 s -0.67063 1 1 py -0.35232 3 2 s 0.31648 5 1 s -0.63797 5 3 s 0.37006 5.1 1.00000 0.00000 1 2 s -0.45868 1 1 px -0.36822 1 1 py 0.44064 3 1 px 0.70174 6.1 1.00000 0.00000 1 1 px 0.63102 1 1 py 0.39954 3 1 py 0.54542 7.1 1.00000 0.00000 1 1 px -0.36378 1 1 py -0.35163 3 1 px 0.46835 3 1 py 0.67342 5 1 s -0.42600 8.1 1.00000 0.00000 1 2 s -0.85115 1 1 px -1.08637 1 1 py 0.43402 3 2 s 0.64281 3 4 s 0.52249 3 5 s 0.41083 3 1 px -1.02117 3 1 py 0.80593 5 2 s -0.26228 1.2 1.00000 0.00000 1 1 pz 0.58492 3 1 pz 0.66861 2.2 1.00000 0.00000 1 1 pz 0.76183 3 1 pz -1.05064 3 3 pz 0.27097 1.3 2.00000 0.00000 3 1 s 0.99830 2.3 2.00000 0.00000 1 1 s 1.00003 3.3 2.00000 0.00000 3 2 s 0.92943 4.3 2.00000 0.00000 1 2 s 0.58003 1 1 py 0.52192 5 1 s 0.73774 5 3 s -0.37255 5.3 1.00000 0.00000 1 2 s -0.47474 1 1 px -0.47052 1 1 py 0.31904 3 1 px 0.67556 3 1 py -0.30965 6.3 1.00000 0.00000 3 1 px 0.38909 3 1 py 0.85346 7.3 1.00000 0.00000 1 5 s -1.47905 1 3 py 0.32452 1 4 px 0.62437 1 4 py 0.78759 5 3 s -0.57572 5 4 s -2.68094 8.3 1.00000 0.00000 1 2 s -0.83867 1 1 px 0.37559 1 1 py 0.80005 3 1 px -0.91150 3 1 py -0.56391 3 3 px 0.27376 3 3 py 0.32130 5 3 s -0.26073 9.3 1.00000 0.00000 1 2 s -0.59077 1 5 s -0.71114 1 1 px -1.18533 3 2 s 0.59370 3 4 s 0.45908 3 5 s 0.56059 3 1 px -0.77663 3 1 py 1.03598 3 3 py -0.41529 1.4 1.00000 0.00000 1 1 pz 0.49803 3 1 pz 0.77785 2.4 1.00000 0.00000 1 1 pz 1.00344 3 1 pz -1.05462 3 3 pz 0.33753 CI Coefficients of symmetry 1 ============================= 2220 20 22000 20 0.95074416 2220 22 22000 00 -0.11122935 2220 02 22000 20 -0.08201088 2220 ab 22000 ba 0.07379342 2220 ba 22000 ab 0.07379342 2220 aa 22000 bb -0.06709446 2220 bb 22000 aa -0.06709446 2220 20 22000 02 -0.05619598 2220 00 22000 22 -0.05250568 Energy: -226.85622622 CI Coefficients of symmetry 3 ============================= 22a0 20 22b00 20 0.65361463 22b0 20 22a00 20 -0.65361463 2220 2a 2ab00 b0 -0.08772686 2220 2b 2ba00 a0 -0.08772686 2220 2b 2ab00 a0 0.06955775 2220 2a 2ba00 b0 0.06955775 22a0 22 22b00 00 -0.06588708 22b0 22 22a00 00 0.06588708 22a0 02 22b00 20 -0.05610260 22b0 02 22a00 20 0.05610260 2a20 20 22b00 20 0.05068143 2b20 20 22a00 20 -0.05068143 Energy: -226.59753317 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -226.856226215885 Nuclear energy 101.97681114 Kinetic energy 227.47775041 One electron energy -512.99586469 Two electron energy 184.16282734 Virial ratio 1.99726776 !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 -226.597533170092 Nuclear energy 101.97681114 Kinetic energy 225.81860282 One electron energy -506.37095121 Two electron energy 177.79660690 Virial ratio 2.00344936 !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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.3> 0.075197885250 au = 0.191121441193 Debye !MCSCF trans <1.1|DMY|1.3> -0.551962315548 au = -1.402856381950 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68769 3 1 s 0.99815 2.1 2.00000 -11.40034 1 1 s 1.00032 3.1 2.00000 -1.27624 3 2 s 0.88873 4.1 2.00000 -0.93017 1 2 s -0.67439 1 1 py -0.35335 3 2 s 0.30170 5 1 s -0.64092 5 3 s 0.37296 5.1 1.97837 -0.97800 1 2 s -0.44387 1 1 px -0.38689 1 1 py 0.42132 3 1 px 0.70666 3 1 py -0.26507 6.1 1.98515 -0.82375 1 2 s -0.25035 1 1 px 0.61952 1 1 py 0.42697 3 1 py 0.52250 7.1 1.51966 -0.42558 1 1 px -0.35260 1 1 py -0.34048 3 1 px 0.46674 3 1 py 0.68774 5 1 s -0.42106 8.1 0.02166 0.96243 1 2 s -0.85348 1 1 px -1.09018 1 1 py 0.43597 3 2 s 0.64137 3 4 s 0.52315 3 5 s 0.40998 3 1 px -1.01821 3 1 py 0.80043 5 2 s -0.26220 1.2 1.94052 -0.65161 1 1 pz 0.56378 3 1 pz 0.69722 2.2 0.09384 0.08467 1 1 pz 0.77761 3 1 pz -1.03187 3 3 pz 0.27087 1.3 2.00000 -20.68769 3 1 s 0.99830 2.3 2.00000 -11.39979 1 1 s 1.00003 3.3 2.00000 -1.25551 3 2 s 0.93025 4.3 2.00000 -0.84720 1 2 s 0.58066 1 1 py 0.52217 5 1 s 0.73829 5 3 s -0.37270 5.3 1.97835 -1.02140 1 2 s -0.46970 1 1 px -0.46399 1 1 py 0.31845 3 1 px 0.67633 3 1 py -0.32521 6.3 1.96503 -0.58526 3 1 px 0.38367 3 1 py 0.84898 7.3 0.50008 0.01723 1 5 s -1.48031 1 3 py 0.32496 1 4 px 0.62457 1 4 py 0.78787 5 3 s -0.57587 5 4 s -2.68104 8.3 0.02903 0.61983 1 2 s -0.85589 1 1 px 0.33457 1 1 py 0.80353 3 1 px -0.94104 3 1 py -0.53741 3 3 px 0.27508 3 3 py 0.30709 5 3 s -0.26657 9.3 0.02093 0.91719 1 2 s -0.56563 1 5 s -0.70364 1 1 px -1.20089 3 2 s 0.58464 3 4 s 0.45613 3 5 s 0.55792 3 1 px -0.74278 3 1 py 1.04890 3 3 py -0.42546 1.4 1.91796 -0.59109 1 1 pz 0.47295 3 1 pz 0.80382 2.4 0.04944 0.33617 1 1 pz 1.01551 3 1 pz -1.03496 3 3 pz 0.33707 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 22000 20 0.94830792 2220 22 22000 00 -0.11119024 2220 02 22000 20 -0.08013597 2220 ab 22000 ba 0.07235555 2220 ba 22000 ab 0.07235555 2220 aa 22000 bb -0.06707654 2220 bb 22000 aa -0.06707654 2220 20 22000 02 -0.05520295 2220 00 22000 22 -0.05249901 Energy: -226.85622622 CI Coefficients of symmetry 3 ============================= 22a0 20 22b00 20 0.65659704 22b0 20 22a00 20 -0.65659704 2220 2a 2ab00 b0 -0.08834123 2220 2b 2ba00 a0 -0.08834123 2220 2b 2ab00 a0 0.07017455 2220 2a 2ba00 b0 0.07017455 22a0 22 22b00 00 -0.06587585 22b0 22 22a00 00 0.06587585 22a0 02 22b00 20 -0.05673276 22b0 02 22a00 20 0.05673276 Energy: -226.59753317 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 545.06 500 700 610 900 950 970 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 * 56.30 47.08 9.10 0.01 REAL TIME * 63.51 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: 9 Maximum number of spin couplings: 1430 Reference space: 51039 conf 184796 CSFs N elec internal: 2184507 conf 13373646 CSFs N-1 el internal: 2691813 conf 29954223 CSFs N-2 el internal: 1527893 conf 27596239 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 5 2 ) Number of external orbitals: 209 ( 68 37 67 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.86 sec, npass= 1 Memory used: 2.28 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85622622 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions:29954223 Number of internal configurations: 3347618 Number of singly external configurations: 1569658459 Number of doubly external configurations: 1617428 Total number of contracted configurations: 1574623505 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62694571 Zeroth-order valence energy: -16.60428530 Zeroth-order total energy: -145.25441987 First-order energy: -81.60180634 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 274.53 seconds. Energy denominators for pairs finished in 0 passes. Storage:68332757 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 1.05039927 -0.01511978 -226.87134600 -0.01511978 -0.55416061 0.50D-01 0.73D-01 1199.23 2 1 1 1.12339973 -0.58759937 -227.44382558 -0.57247959 0.00091855 0.88D-03 0.63D-03 2705.21 3 1 1 1.12276815 -0.59242823 -227.44865444 -0.00482886 -0.00369542 0.47D-04 0.12D-04 4208.23 4 1 1 1.12326959 -0.59274021 -227.44896643 -0.00031199 0.00015418 0.21D-05 0.77D-06 5700.15 5 1 1 1.12335742 -0.59277403 -227.44900024 -0.00003381 -0.00012938 0.15D-06 0.33D-07 7196.78 6 1 1 1.12336939 -0.59277795 -227.44900417 -0.00000393 0.00000848 0.11D-07 0.24D-08 8679.81 7 1 1 1.12337411 -0.59277946 -227.44900567 -0.00000150 -0.00000622 0.97D-09 0.15D-09 10176.26 8 1 1 1.12337454 -0.59277953 -227.44900574 -0.00000007 0.00000054 0.96D-10 0.12D-10 11659.55 Energies without level shift correction: 8 1 1 1.12337454 -0.55576717 -227.41199338 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00813036 0.00319933 Space S -0.17446851 0.05009531 Space P -0.37316829 0.07007990 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.0% S 18.1% 49.3% P 0.2% 22.0% 0.0% Initialization: 2.7% Other: 1.7% Total CPU: 11659.5 seconds ===================================== gnormi= 1.00319933 gnorms= 0.05009531 gnormp= 0.07007990 gnorm= 1.12337454 ecorri= -0.00813036 ecorrs= -0.17446851 ecorrp= -0.37316829 ecorr= -0.59277953 Reference coefficients greater than 0.0500000 ============================================= 22222020222200020 0.9483079 222220//2222000\\ -0.1161808 22222022222200000 -0.1111894 22222002222200020 -0.0801368 222220/\2222000/\ -0.0776340 222220/\222200020 0.0601369 22222020222200002 -0.0552036 22222000222200022 -0.0524985 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 0.00319933 -0.00813031 0.57543540 Singles 0.05009531 -0.17446822 -0.37217484 Pairs 0.07007990 -0.37316812 -0.79604009 Total 1.12337454 -0.55576666 -0.59277953 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85622622 Nuclear energy 101.97681114 Kinetic energy 227.30784596 One electron energy -511.87543317 Two electron energy 182.44961629 Virial quotient -1.00062101 Correlation energy -0.59277953 !RSPT2 STATE 1.1 Energy -227.449005744615 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> -227.405722954855 Correlation energy -0.61729063 !RSPT3 STATE 1.1 Energy -227.473516846539 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 545.06 500 700 610 900 950 970 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 * 158092.45 158036.15 47.08 9.10 0.01 REAL TIME * 158604.63 SEC DISK USED * 59.34 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 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 50772 conf 184096 CSFs N elec internal: 2184507 conf 13373646 CSFs N-1 el internal: 2689773 conf 29952815 CSFs N-2 el internal: 1523645 conf 27593897 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 5 2 ) Number of external orbitals: 209 ( 68 37 67 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.59753317 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 289 Number of N-1 electron functions:29952815 Number of internal configurations: 3345028 Number of singly external configurations: 1569585486 Number of doubly external configurations: 1617428 Total number of contracted configurations: 1574547942 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62694571 Zeroth-order valence energy: -20.04937601 Zeroth-order total energy: -148.69951058 First-order energy: -77.89802259 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 272.15 seconds. Energy denominators for pairs finished in 0 passes. Storage:68320660 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 1.05946673 -0.01784002 -226.61537319 -0.01784002 -0.52071642 0.59D-01 0.63D-01 1295.60 2 1 1 1.12978262 -0.57519526 -227.17272843 -0.55735524 -0.00376633 0.87D-03 0.37D-03 2807.73 3 1 1 1.13485428 -0.58122765 -227.17876082 -0.00603239 -0.00314971 0.42D-04 0.74D-05 4293.18 4 1 1 1.13551196 -0.58157425 -227.17910742 -0.00034660 -0.00016416 0.22D-05 0.47D-06 5787.95 5 1 1 1.13567703 -0.58163137 -227.17916454 -0.00005712 -0.00010726 0.20D-06 0.24D-07 7273.74 6 1 1 1.13570804 -0.58164107 -227.17917424 -0.00000970 -0.00001026 0.18D-07 0.20D-08 8759.98 7 1 1 1.13571819 -0.58164422 -227.17917739 -0.00000315 -0.00000538 0.26D-08 0.16D-09 10250.60 8 1 1 1.13572042 -0.58164483 -227.17917800 -0.00000061 -0.00000074 0.34D-09 0.15D-10 11736.09 9 1 1 1.13572131 -0.58164507 -227.17917824 -0.00000024 -0.00000036 0.61D-10 0.15D-11 13245.16 Energies without level shift correction: 9 1 1 1.13572131 -0.54092868 -227.13846185 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01056412 0.00475625 Space S -0.18907418 0.06528667 Space P -0.34129038 0.06567839 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.1% S 18.0% 49.6% P 0.2% 22.2% 0.0% Initialization: 2.3% Other: 1.6% Total CPU: 13245.2 seconds ===================================== gnormi= 1.00475625 gnorms= 0.06528667 gnormp= 0.06567839 gnorm= 1.13572131 ecorri= -0.01056412 ecorrs= -0.18907418 ecorrp= -0.34129038 ecorr= -0.58164507 Reference coefficients greater than 0.0500000 ============================================= 2222/0202222\0020 0.9285685 2222202/222/\00\0 -0.1530114 2222/0222222\0000 -0.0931613 2222/0//2222\00\\ -0.0825058 2222/0022222\0020 -0.0802330 2222/020222/\\020 -0.0708575 2222/0/\2222\00/\ -0.0638598 2222/020222\/\020 0.0549640 222/20202222\0020 0.0547094 222/20202222\00/\ -0.0525594 2222202/222\/00\0 0.0520080 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 0.00475625 -0.01056411 0.55892632 Singles 0.06528667 -0.18907407 -0.40661195 Pairs 0.06567839 -0.34129035 -0.73395945 Total 1.13572131 -0.54092852 -0.58164507 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.59753317 Nuclear energy 101.97681114 Kinetic energy 226.74122374 One electron energy -506.84814580 Two electron energy 177.69215642 Virial quotient -1.00193152 Correlation energy -0.58164507 !RSPT2 STATE 1.3 Energy -227.179178240516 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> -227.116048416725 Correlation energy -0.58888884 !RSPT3 STATE 1.3 Energy -227.186422006712 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 545.06 500 700 610 900 950 970 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 * 321535.75 163443.30 158036.15 47.08 9.10 0.01 REAL TIME * 322641.02 SEC DISK USED * 59.34 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: 9 Maximum number of spin couplings: 1430 Reference space: 51039 conf 184796 CSFs N elec internal: 2184507 conf 13373646 CSFs N-1 el internal: 2691813 conf 29954223 CSFs N-2 el internal: 1527893 conf 27596239 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 5 2 ) Number of external orbitals: 209 ( 68 37 67 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85622622 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions:29954223 Number of internal configurations: 3347618 Number of singly external configurations: 1569658459 Number of doubly external configurations: 1617428 Total number of contracted configurations: 1574623505 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62694571 Zeroth-order valence energy: -11.20285403 Zeroth-order total energy: -139.85298860 First-order energy: -87.00323761 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 288.86 seconds. Energy denominators for pairs finished in 0 passes. Storage:68332757 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 1.04711943 -0.01413583 -226.87036205 -0.01413583 -0.55064452 0.47D-01 0.72D-01 1227.16 2 1 1 1.12031897 -0.58359348 -227.43981970 -0.56945765 0.00071532 0.73D-03 0.59D-03 2768.17 3 1 1 1.11958373 -0.58816902 -227.44439524 -0.00457554 -0.00351704 0.38D-04 0.10D-04 4331.76 4 1 1 1.12007326 -0.58846350 -227.44468972 -0.00029448 0.00013181 0.14D-05 0.66D-06 5901.94 5 1 1 1.12015352 -0.58849402 -227.44472024 -0.00003052 -0.00011742 0.93D-07 0.25D-07 7507.13 6 1 1 1.12016503 -0.58849773 -227.44472395 -0.00000371 0.00000663 0.55D-08 0.18D-08 9078.64 7 1 1 1.12016917 -0.58849905 -227.44472527 -0.00000132 -0.00000528 0.40D-09 0.10D-09 10646.86 8 1 1 1.12016959 -0.58849912 -227.44472534 -0.00000007 0.00000037 0.29D-10 0.75D-11 12195.67 Energies without level shift correction: 8 1 1 1.12016959 -0.55244824 -227.40867446 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00797991 0.00305635 Space S -0.17188185 0.04733800 Space P -0.37258648 0.06977524 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.8% S 17.8% 49.3% P 0.2% 22.5% 0.0% Initialization: 2.7% Other: 1.7% Total CPU: 12195.7 seconds ===================================== gnormi= 1.00305635 gnorms= 0.04733800 gnormp= 0.06977524 gnorm= 1.12016959 ecorri= -0.00797991 ecorrs= -0.17188185 ecorrp= -0.37258648 ecorr= -0.58849912 Reference coefficients greater than 0.0500000 ============================================= 22222020222200020 0.9483079 222220//2222000\\ -0.1161808 22222022222200000 -0.1111894 22222002222200020 -0.0801368 222220/\2222000/\ -0.0776340 222220/\222200020 0.0601369 22222020222200002 -0.0552036 22222000222200022 -0.0524985 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 0.00305635 -0.00797987 0.57149743 Singles 0.04733800 -0.17188163 -0.36619631 Pairs 0.06977524 -0.37258634 -0.79380024 Total 1.12016959 -0.55244784 -0.58849912 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85622622 Nuclear energy 101.97681114 Kinetic energy 227.37359525 One electron energy -511.99675225 Two electron energy 182.57521577 Virial quotient -1.00031283 Correlation energy -0.58849912 !RSPT2 STATE 1.1 Energy -227.444725338325 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> -227.406990790582 Correlation energy -0.61694974 !RSPT3 STATE 1.1 Energy -227.473175953857 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 545.06 500 700 610 900 950 970 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 * 494747.29 173211.54 163443.30 158036.15 47.08 9.10 0.01 REAL TIME * 496455.12 SEC DISK USED * 59.34 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 Singlet Number of electrons: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 50772 conf 184096 CSFs N elec internal: 2184507 conf 13373646 CSFs N-1 el internal: 2689773 conf 29952815 CSFs N-2 el internal: 1523645 conf 27593897 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 12 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 13 ( 4 2 5 2 ) Number of external orbitals: 209 ( 68 37 67 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.59753317 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 289 Number of N-1 electron functions:29952815 Number of internal configurations: 3345028 Number of singly external configurations: 1569585486 Number of doubly external configurations: 1617428 Total number of contracted configurations: 1574547942 Total number of uncontracted configurations:*********** Weight factors for SA-density in H0: 1.000000 FIMAX= 0.36D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62694571 Zeroth-order valence energy: -14.92107877 Zeroth-order total energy: -143.57121334 First-order energy: -83.02631983 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 302.70 seconds. Energy denominators for pairs finished in 0 passes. Storage:68320660 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 1.05069636 -0.01520891 -226.61274208 -0.01520891 -0.51167530 0.51D-01 0.62D-01 1350.08 2 1 1 1.11812467 -0.56187177 -227.15940494 -0.54666287 -0.00335335 0.65D-03 0.35D-03 2896.45 3 1 1 1.12242242 -0.56725907 -227.16479224 -0.00538729 -0.00284179 0.27D-04 0.64D-05 4462.57 4 1 1 1.12294437 -0.56753938 -227.16507255 -0.00028032 -0.00013181 0.11D-05 0.36D-06 6018.91 5 1 1 1.12305729 -0.56757878 -227.16511195 -0.00003940 -0.00008783 0.66D-07 0.16D-07 7560.70 6 1 1 1.12307701 -0.56758491 -227.16511808 -0.00000613 -0.00000736 0.41D-08 0.11D-08 9096.95 7 1 1 1.12308231 -0.56758657 -227.16511974 -0.00000166 -0.00000382 0.30D-09 0.74D-10 10670.08 8 1 1 1.12308337 -0.56758683 -227.16512000 -0.00000027 -0.00000045 0.23D-10 0.60D-11 12314.81 9 1 1 1.12308369 -0.56758691 -227.16512008 -0.00000008 -0.00000020 0.20D-11 0.47D-12 13943.93 Energies without level shift correction: 9 1 1 1.12308369 -0.53066180 -227.12819497 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01005986 0.00418146 Space S -0.18151988 0.05473808 Space P -0.33908206 0.06416415 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.9% S 17.4% 49.4% P 0.2% 22.8% 0.0% Initialization: 2.5% Other: 1.8% Total CPU: 13943.9 seconds ===================================== gnormi= 1.00418146 gnorms= 0.05473808 gnormp= 0.06416415 gnorm= 1.12308369 ecorri= -0.01005986 ecorrs= -0.18151988 ecorrp= -0.33908206 ecorr= -0.56758691 Reference coefficients greater than 0.0500000 ============================================= 2222/0202222\0020 0.9285685 2222202/222/\00\0 -0.1530114 2222/0222222\0000 -0.0931613 2222/0//2222\00\\ -0.0825058 2222/0022222\0020 -0.0802330 2222/020222/\\020 -0.0708575 2222/0/\2222\00/\ -0.0638598 2222/020222\/\020 0.0549640 222/20202222\0020 0.0547094 222/20202222\00/\ -0.0525594 2222202/222\/00\0 0.0520080 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 0.00418146 -0.01005985 0.54606711 Singles 0.05473808 -0.18151982 -0.38830114 Pairs 0.06416415 -0.33908204 -0.72535288 Total 1.12308369 -0.53066171 -0.56758691 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.59753317 Nuclear energy 101.97681114 Kinetic energy 226.64634683 One electron energy -506.69896154 Two electron energy 177.55703032 Virial quotient -1.00228891 Correlation energy -0.56758691 !RSPT2 STATE 1.3 Energy -227.165120080080 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> -227.122565734777 Correlation energy -0.58965552 !RSPT3 STATE 1.3 Energy -227.187188691798 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 545.06 500 700 610 900 950 970 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 * 670504.00 175756.70 173211.54 163443.30 158036.15 47.08 9.10 0.01 REAL TIME * 674238.60 SEC DISK USED * 59.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -227.187188691798 RS3 RS3 RS3 RS3 MULTI -227.18718869 -227.47317595 -227.18642201 -227.47351685 -226.59753317 ********************************************************************************************************************************** Molpro calculation terminated