Working directory : /state/partition2/1196889/molpro.zp2fnlLXC7/ Global scratch directory : /state/partition2/1196889/molpro.zp2fnlLXC7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196889/molpro.zp2fnlLXC7/ 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= 0.01 sec ***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*) calculation addi memory,2000,m file,2,triaz_sa2cas9_avtz_3a1p.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,11,6,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,1,2 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.07 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and triplet 1A1'(pi,pi*) calcul 64 bit serial version DATE: 28-Jan-22 TIME: 17:35:22 ********************************************************************************************************************************** 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 triaz_sa2cas9_avtz_3a1p.wfu assigned. Implementation=df Size= 20.24 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 = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.00000001 0.00000019 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:2) = -278.87796106 -278.71391568 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _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) = 0.00000001 0.00000001 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00000006 -0.00000006 _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 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.00 REAL TIME * 0.16 SEC DISK USED * 31.73 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.68 SEC, REAL TIME: 11.60 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.03 SEC, REAL TIME: 6.61 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.60 37.49 0.00 REAL TIME * 44.32 SEC DISK USED * 7.44 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: 18 ( 11 0 7 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1692 (2268 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual ) Total number of variables: 8258 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 49 0 -278.79593837 -278.79593837 -0.00000000 0.00002332 0.00000001 0.00000006 0.65E-05 6.33 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07) Final energy: -278.79593837 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57665 6 1 s 0.81546 2.1 2.00000 0.00000 4 1 s 0.81570 6 1 s 0.57682 3.1 2.00000 0.00000 1 1 s -0.57762 3 1 s 0.81718 4.1 2.00000 0.00000 1 1 s 0.81715 3 1 s 0.57760 5.1 2.00000 0.00000 1 2 s 0.47118 3 2 s 0.33317 4 2 s 0.54622 6 2 s 0.38624 6.1 2.00000 0.00000 1 2 s 0.26993 3 2 s -0.38173 4 2 s -0.44832 6 2 s 0.63402 7.1 2.00000 0.00000 1 2 s -0.38776 1 1 pz -0.29261 3 2 s 0.54837 4 1 pz 0.41039 6 2 s 0.27353 9 1 s 0.30298 8.1 2.00000 0.00000 1 1 pz 0.25239 1 1 py 0.43715 3 1 pz -0.35693 7 1 s -0.55324 7 3 s 0.27090 9 1 s -0.39120 9.1 2.00000 0.00000 1 1 pz 0.29940 1 1 py 0.28272 3 1 pz 0.55797 4 1 py -0.35667 6 1 pz 0.28623 7 1 s -0.38762 9 1 s 0.54818 9 3 s -0.33865 10.1 2.00000 0.00000 1 2 s 0.35452 3 2 s 0.25068 4 2 s -0.50100 4 1 py 0.42120 6 2 s -0.35426 6 1 pz 0.34391 7 1 s 0.33364 11.1 2.00000 0.00000 1 1 pz 0.37100 4 1 pz -0.50321 6 1 pz -0.64198 9 1 s 0.25740 1.2 1.00000 0.00000 1 1 px 0.45535 3 1 px 0.32198 4 1 px 0.48184 6 1 px 0.34071 2.2 1.00000 0.00000 1 1 px 0.33114 3 1 px -0.46830 4 1 px -0.38819 6 1 px 0.54899 3.2 1.00000 0.00000 1 1 px -0.47742 3 1 px 0.67517 4 1 px -0.40809 6 1 px 0.57712 4.2 1.00000 0.00000 1 1 px -0.72123 3 1 px -0.50999 4 1 px 0.80039 6 1 px 0.56596 5.2 1.00000 0.00000 1 1 px -0.80428 3 1 px -0.56871 4 1 px -0.61985 4 3 px 0.83211 6 1 px -0.43830 6 3 px 0.58839 6.2 1.00000 0.00000 3 1 px 0.26786 4 1 px 0.68878 4 3 px -0.57424 6 1 px -0.97408 6 3 px 0.81210 1.3 2.00000 0.00000 4 1 s 0.99875 2.3 2.00000 0.00000 1 1 s 1.00072 3.3 2.00000 0.00000 1 2 s 0.46753 3 1 py -0.25824 4 2 s 0.77652 4.3 2.00000 0.00000 1 2 s -0.67161 3 1 py -0.30221 4 2 s 0.33500 6 1 py 0.38830 7 1 s 0.37108 5.3 2.00000 0.00000 1 1 py 0.29328 1 1 pz -0.50798 3 1 py -0.41477 4 1 py 0.29302 4 1 pz 0.50752 6 1 py -0.41439 6.3 2.00000 0.00000 1 1 py 0.62586 1 1 pz 0.28272 4 1 pz -0.35667 6 1 py -0.29621 7 1 s 0.67138 7 3 s -0.41475 7.3 2.00000 0.00000 3 1 py -0.31385 4 2 s -0.27181 4 1 py 0.77300 6 1 py 0.26044 7 1 s -0.31525 1.4 1.00000 0.00000 1 1 px 0.57354 4 1 px 0.67237 2.4 1.00000 0.00000 1 1 px 0.82691 4 1 px -0.70683 3.4 1.00000 0.00000 1 1 px 0.32806 4 1 px 1.19300 4 3 px -0.99461 CI Coefficients of symmetry 1 (Singlet) ======================================= 220000 200 0.94017036 220000 020 -0.13691938 202000 200 -0.13691938 2bb000 aa0 0.08884635 2aa000 bb0 0.08884635 2ab000 ab0 -0.07571797 2ba000 ba0 -0.07571797 baab00 200 -0.06256213 abba00 200 -0.06256213 a20a00 bb0 0.06256213 b20b00 aa0 0.06256213 Energy: -278.87796107 CI Coefficients of symmetry 1 (Triplet) ======================================= 220000 aa0 0.65493118 2aa000 200 -0.65493115 a20a00 200 -0.19920633 202000 aa0 -0.11981984 2aa000 020 0.11981984 baab00 aa0 -0.07806435 abba00 aa0 -0.06590265 aaaa00 bb0 -0.06590265 a20a00 020 0.06573065 a02a00 200 0.06573065 20aa00 200 0.05855047 2a0a00 ba0 -0.05855046 22aa00 000 -0.05855046 2b0a00 aa0 0.05855046 aa2000 200 0.05291168 a2a000 ab0 -0.05291168 aa0000 220 -0.05291167 a2b000 aa0 0.05291167 Energy: -278.71391568 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -278.877961066097 Nuclear energy 212.10772655 Kinetic energy 278.49571997 One electron energy -797.50357201 Two electron energy 306.51788439 Virial ratio 2.00137252 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.00000000 Dipole moment /Debye 0.00000000 0.00000000 -0.00000001 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -278.713915676599 Nuclear energy 212.10772655 Kinetic energy 279.04948774 One electron energy -797.45358956 Two electron energy 306.63194733 Virial ratio 1.99879745 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.00000001 Dipole moment /Debye 0.00000000 0.00000000 0.00000003 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.000000012818 au = 0.000000032577 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59308 4 1 s -0.57665 6 1 s 0.81546 2.1 2.00000 -15.59305 4 1 s 0.81570 6 1 s 0.57682 3.1 2.00000 -11.31193 1 1 s -0.57773 3 1 s 0.81711 4.1 2.00000 -11.31191 1 1 s 0.81707 3 1 s 0.57771 5.1 2.00000 -1.36362 1 2 s 0.47118 3 2 s 0.33317 4 2 s 0.54622 6 2 s 0.38624 6.1 2.00000 -1.21587 1 2 s 0.26993 3 2 s -0.38173 4 2 s -0.44832 6 2 s 0.63402 7.1 2.00000 -0.92834 1 2 s -0.38776 1 1 pz -0.29261 3 2 s 0.54837 4 1 pz 0.41039 6 2 s 0.27353 9 1 s 0.30298 8.1 2.00000 -0.75323 1 1 pz 0.25239 1 1 py 0.43715 3 1 pz -0.35693 7 1 s -0.55324 7 3 s 0.27090 9 1 s -0.39120 9.1 2.00000 -0.60782 1 1 pz 0.29940 1 1 py 0.28272 3 1 pz 0.55797 4 1 py -0.35667 6 1 pz 0.28623 7 1 s -0.38762 9 1 s 0.54818 9 3 s -0.33865 10.1 2.00000 -0.58203 1 2 s 0.35452 3 2 s 0.25068 4 2 s -0.50100 4 1 py 0.42120 6 2 s -0.35426 6 1 pz 0.34391 7 1 s 0.33364 11.1 2.00000 -0.44662 1 1 pz 0.37100 4 1 pz -0.50321 6 1 pz -0.64198 9 1 s 0.25740 1.2 1.92850 -0.58926 1 1 px 0.44618 3 1 px 0.31550 4 1 px 0.47492 6 1 px 0.33582 2.2 1.67979 -0.39826 1 1 px 0.31289 3 1 px -0.44249 4 1 px -0.38437 6 1 px 0.54358 3.2 0.31304 0.06715 1 1 px -0.50334 3 1 px 0.71184 4 1 px -0.32819 6 1 px 0.46413 4.2 0.06974 0.34838 1 1 px -0.75769 3 1 px -0.53577 4 1 px 0.77077 6 1 px 0.54502 5.2 0.00354 0.60780 1 1 px -0.77538 3 1 px -0.54828 4 1 px -0.66133 4 3 px 0.83405 6 1 px -0.46763 6 3 px 0.58977 6.2 0.00628 0.82480 4 1 px 0.73226 4 3 px -0.56916 6 1 px -1.03556 6 3 px 0.80492 1.3 2.00000 -15.59308 4 1 s 0.99875 2.3 2.00000 -11.31193 1 1 s 1.00072 3.3 2.00000 -1.21587 1 2 s 0.46753 3 1 py -0.25824 4 2 s 0.77652 4.3 2.00000 -0.92834 1 2 s -0.67161 3 1 py -0.30221 4 2 s 0.33500 6 1 py 0.38830 7 1 s 0.37108 5.3 2.00000 -0.74483 1 1 py 0.29328 1 1 pz -0.50798 3 1 py -0.41477 4 1 py 0.29302 4 1 pz 0.50752 6 1 py -0.41439 6.3 2.00000 -0.60782 1 1 py 0.62586 1 1 pz 0.28272 4 1 pz -0.35667 6 1 py -0.29621 7 1 s 0.67138 7 3 s -0.41475 7.3 2.00000 -0.44662 3 1 py -0.31385 4 2 s -0.27181 4 1 py 0.77300 6 1 py 0.26044 7 1 s -0.31525 1.4 1.67979 -0.39826 1 1 px 0.54193 4 1 px 0.66575 2.4 0.31304 0.06715 1 1 px 0.87182 4 1 px -0.56844 3.4 0.00628 0.82480 1 1 px 0.25807 4 1 px 1.26830 4 3 px -0.98582 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 220000 200 0.94021890 202000 200 -0.13306168 220000 020 -0.13306167 2bb000 aa0 0.08721344 2aa000 bb0 0.08721344 2ab000 ab0 -0.07632315 2ba000 ba0 -0.07632315 a20a00 bb0 0.06135970 b20b00 aa0 0.06135970 abba00 200 -0.06135970 baab00 200 -0.06135970 Energy: -278.87796107 CI Coefficients of symmetry 1 (Triplet) ======================================= 220000 aa0 0.65016482 2aa000 200 -0.65016460 a20a00 200 -0.19765387 202000 aa0 -0.11494083 2aa000 020 0.11494082 baab00 aa0 -0.07670408 abba00 aa0 -0.06473470 aaaa00 bb0 -0.06473469 a20a00 020 0.06330232 a02a00 200 0.06330232 2b0a00 aa0 0.05879348 2a0a00 ba0 -0.05879346 22aa00 000 -0.05879344 20aa00 200 0.05879343 a2b000 aa0 0.05226813 a2a000 ab0 -0.05226812 aa0000 220 -0.05226810 aa2000 200 0.05226809 Energy: -278.71391568 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 48.66 11.06 37.49 0.00 REAL TIME * 56.34 SEC DISK USED * 7.44 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.95 sec, npass= 1 Memory used: 7.34 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87796107 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79944223 Zeroth-order valence energy: -22.47086566 Zeroth-order total energy: -146.16258133 First-order energy: -132.71537974 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.74 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07758927 -0.02327678 -278.90123785 -0.02327678 -0.88940449 0.78D-01 0.15D+00 180.44 2 1 1 1.23206197 -0.95987923 -279.83784029 -0.93660245 0.00200041 0.15D-03 0.43D-03 357.36 3 1 1 1.23184653 -0.96164342 -279.83960448 -0.00176419 -0.00148656 0.14D-04 0.27D-05 534.15 4 1 1 1.23196360 -0.96172122 -279.83968229 -0.00007780 0.00006364 0.12D-06 0.40D-06 709.06 5 1 1 1.23198089 -0.96172785 -279.83968892 -0.00000663 -0.00003638 0.19D-07 0.46D-08 880.77 6 1 1 1.23198373 -0.96172877 -279.83968983 -0.00000091 0.00000189 0.28D-09 0.73D-09 1051.24 7 1 1 1.23198460 -0.96172903 -279.83969009 -0.00000026 -0.00000123 0.42D-10 0.15D-10 1217.01 Energies without level shift correction: 7 1 1 1.23198460 -0.89213364 -279.77009471 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00775452 0.00339908 Space S -0.20930309 0.07640810 Space P -0.67507604 0.15217742 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.9% S 9.8% 5.8% P 0.0% 69.1% 0.1% Initialization: 2.1% Other: 1.2% Total CPU: 1217.0 seconds ===================================== gnormi= 1.00339908 gnorms= 0.07640810 gnormp= 0.15217742 gnorm= 1.23198460 ecorri= -0.00775452 ecorrs= -0.20930309 ecorrp= -0.67507604 ecorr= -0.96172903 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9402189 22222222//00022222\\0 0.1510582 222222222000022222020 -0.1330619 222222220200022222200 -0.1330613 2222222/20/0022222\\0 0.1062782 2222222/\/\0022222200 0.1058670 22222222/\00022222/\0 -0.0654328 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 0.00339908 -0.00775451 0.94501018 Singles 0.07640810 -0.20930309 -0.45126165 Pairs 0.15217742 -0.67507609 -1.45547755 Total 1.23198460 -0.89213369 -0.96172903 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87796107 Nuclear energy 212.10772655 Kinetic energy 279.08984545 One electron energy -797.05535653 Two electron energy 305.10793989 Virial quotient -1.00268675 Correlation energy -0.96172903 !RSPT2 STATE 1.1 Energy -279.839690091577 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000063 Dipole moment /Debye 0.00000000 0.00000000 0.00000161 !RSPT expec <1.1|H|1.1> -279.672201740563 Correlation energy -0.97849240 !RSPT3 STATE 1.1 Energy -279.856453465011 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8732.90 8684.23 11.06 37.49 0.00 REAL TIME * 8763.72 SEC DISK USED * 7.44 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.71391568 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79944223 Zeroth-order valence energy: -21.73229457 Zeroth-order total energy: -145.42401025 First-order energy: -133.28990543 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 26.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.07885717 -0.02365715 -278.73757283 -0.02365715 -0.88619881 0.79D-01 0.16D+00 332.28 2 1 1 1.23699725 -0.95688669 -279.67080236 -0.93322953 0.00206316 0.19D-03 0.47D-03 553.76 3 1 1 1.23646854 -0.95864765 -279.67256332 -0.00176096 -0.00154272 0.17D-04 0.36D-05 793.16 4 1 1 1.23661185 -0.95873981 -279.67265548 -0.00009216 0.00007636 0.18D-06 0.59D-06 1037.09 5 1 1 1.23662574 -0.95874583 -279.67266151 -0.00000603 -0.00004269 0.35D-07 0.76D-08 1278.82 6 1 1 1.23662905 -0.95874692 -279.67266259 -0.00000108 0.00000257 0.54D-09 0.16D-08 1518.58 7 1 1 1.23662991 -0.95874718 -279.67266285 -0.00000026 -0.00000164 0.12D-09 0.32D-10 1759.55 8 1 1 1.23663005 -0.95874722 -279.67266290 -0.00000004 0.00000010 0.29D-11 0.73D-11 2006.74 Energies without level shift correction: 8 1 1 1.23663005 -0.88775820 -279.60167388 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00715459 0.00327787 Space S -0.19837706 0.07752146 Space P -0.68222655 0.15583072 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.3% S 10.7% 12.3% P 0.0% 59.8% 0.1% Initialization: 1.5% Other: 1.3% Total CPU: 2006.7 seconds ===================================== gnormi= 1.00327787 gnorms= 0.07752146 gnormp= 0.15583072 gnorm= 1.23663005 ecorri= -0.00715459 ecorrs= -0.19837706 ecorrp= -0.68222655 ecorr= -0.95874722 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 -0.6501681 222222222000022222//0 0.6501613 2222222/20/0022222200 -0.1976538 22222222//00022222020 0.1149412 222222220200022222//0 -0.1149404 2222222/\/\0022222//0 0.1056328 2222222////0022222\\0 -0.0835724 22222222/0/0022222\/0 -0.0720061 22222222/\00022222//0 -0.0667409 2222222/02/0022222200 0.0633026 2222222/20/0022222020 0.0633024 2222222/2/00022222/\0 -0.0603537 222222220//0022222200 0.0587944 222222222//0022222000 -0.0587940 22222222//00022222/\0 -0.0544940 2222222//200022222200 0.0522689 2222222//000022222220 -0.0522684 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 0.00327787 -0.00715459 0.94329370 Singles 0.07752146 -0.19837705 -0.42848030 Pairs 0.15583072 -0.68222647 -1.47356062 Total 1.23663005 -0.88775811 -0.95874722 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.71391568 Nuclear energy 212.10772655 Kinetic energy 279.59253120 One electron energy -796.91386787 Two electron energy 305.13347842 Virial quotient -1.00028660 Correlation energy -0.95874722 !RSPT2 STATE 1.1 Energy -279.672662895274 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000793 Dipole moment /Debye 0.00000000 0.00000000 -0.00002015 !RSPT expec <1.1|H|1.1> -279.496637373319 Correlation energy -0.96793716 !RSPT3 STATE 1.1 Energy -279.681852835849 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 22152.81 13419.91 8684.23 11.06 37.49 0.00 REAL TIME * 22225.90 SEC DISK USED * 7.46 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87796107 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79944223 Zeroth-order valence energy: -15.08574077 Zeroth-order total energy: -138.77745645 First-order energy: -140.10050462 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.54 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07397747 -0.02219324 -278.90015431 -0.02219324 -0.88456874 0.74D-01 0.15D+00 170.98 2 1 1 1.22779473 -0.95374494 -279.83170601 -0.93155170 0.00198415 0.14D-03 0.41D-03 335.00 3 1 1 1.22754772 -0.95543666 -279.83339773 -0.00169172 -0.00143148 0.12D-04 0.26D-05 498.43 4 1 1 1.22766225 -0.95551122 -279.83347228 -0.00007456 0.00006141 0.11D-06 0.36D-06 650.26 5 1 1 1.22767695 -0.95551694 -279.83347801 -0.00000572 -0.00003413 0.16D-07 0.40D-08 807.31 6 1 1 1.22767964 -0.95551780 -279.83347887 -0.00000086 0.00000178 0.23D-09 0.60D-09 964.73 7 1 1 1.22768037 -0.95551802 -279.83347909 -0.00000022 -0.00000111 0.33D-10 0.11D-10 1125.66 Energies without level shift correction: 7 1 1 1.22768037 -0.88721391 -279.76517497 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00758703 0.00321999 Space S -0.20544940 0.07283389 Space P -0.67417748 0.15162650 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.7% S 10.4% 6.2% P 0.0% 67.7% 0.1% Initialization: 1.6% Other: 1.2% Total CPU: 1125.7 seconds ===================================== gnormi= 1.00321999 gnorms= 0.07283389 gnormp= 0.15162650 gnorm= 1.22768037 ecorri= -0.00758703 ecorrs= -0.20544940 ecorrp= -0.67417748 ecorr= -0.95551802 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9402189 22222222//00022222\\0 0.1510582 222222222000022222020 -0.1330619 222222220200022222200 -0.1330613 2222222/20/0022222\\0 0.1062782 2222222/\/\0022222200 0.1058670 22222222/\00022222/\0 -0.0654328 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 0.00321999 -0.00758703 0.93917580 Singles 0.07283389 -0.20544940 -0.44253274 Pairs 0.15162650 -0.67417752 -1.45216107 Total 1.22768037 -0.88721395 -0.95551802 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87796107 Nuclear energy 212.10772655 Kinetic energy 279.08463287 One electron energy -797.05498729 Two electron energy 305.11378165 Virial quotient -1.00268322 Correlation energy -0.95551802 !RSPT2 STATE 1.1 Energy -279.833479086113 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000064 Dipole moment /Debye 0.00000000 0.00000000 0.00000163 !RSPT expec <1.1|H|1.1> -279.675111021254 Correlation energy -0.97864546 !RSPT3 STATE 1.1 Energy -279.856606525671 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 30679.69 8526.88 13419.91 8684.23 11.06 37.49 0.00 REAL TIME * 30774.41 SEC DISK USED * 7.46 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.71391568 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 126493686 Number of doubly external configurations: 5592321 Total number of contracted configurations: 132895491 Total number of uncontracted configurations:16846625646 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-02 FXMAX= 0.76D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79944223 Zeroth-order valence energy: -14.67707517 Zeroth-order total energy: -138.36879085 First-order energy: -140.34512483 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 27.60 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5906423 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 1.06790449 -0.02037135 -278.73428702 -0.02037135 -0.87187562 0.68D-01 0.16D+00 339.78 2 1 1 1.22359442 -0.93864372 -279.65255940 -0.91827237 0.00197967 0.16D-03 0.40D-03 566.86 3 1 1 1.22302088 -0.94020663 -279.65412231 -0.00156291 -0.00138358 0.13D-04 0.28D-05 791.05 4 1 1 1.22314996 -0.94028630 -279.65420197 -0.00007967 0.00006608 0.12D-06 0.40D-06 1023.03 5 1 1 1.22315865 -0.94029028 -279.65420596 -0.00000399 -0.00003509 0.20D-07 0.44D-08 1241.14 6 1 1 1.22316144 -0.94029118 -279.65420685 -0.00000089 0.00000199 0.25D-09 0.76D-09 1465.46 7 1 1 1.22316195 -0.94029133 -279.65420701 -0.00000015 -0.00000119 0.45D-10 0.12D-10 1691.77 Energies without level shift correction: 7 1 1 1.22316195 -0.87334275 -279.58725842 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00675917 0.00286837 Space S -0.18805168 0.06671662 Space P -0.67853190 0.15357695 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.3% S 11.1% 12.6% P 0.0% 55.7% 0.1% Initialization: 1.8% Other: 1.4% Total CPU: 1691.8 seconds ===================================== gnormi= 1.00286837 gnorms= 0.06671662 gnormp= 0.15357695 gnorm= 1.22316195 ecorri= -0.00675917 ecorrs= -0.18805168 ecorrp= -0.67853190 ecorr= -0.94029133 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 -0.6501681 222222222000022222//0 0.6501613 2222222/20/0022222200 -0.1976538 22222222//00022222020 0.1149412 222222220200022222//0 -0.1149404 2222222/\/\0022222//0 0.1056328 2222222////0022222\\0 -0.0835724 22222222/0/0022222\/0 -0.0720061 22222222/\00022222//0 -0.0667409 2222222/02/0022222200 0.0633026 2222222/20/0022222020 0.0633024 2222222/2/00022222/\0 -0.0603537 222222220//0022222200 0.0587944 222222222//0022222000 -0.0587940 22222222//00022222/\0 -0.0544940 2222222//200022222200 0.0522689 2222222//000022222220 -0.0522684 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 0.00286837 -0.00675917 0.92573678 Singles 0.06671662 -0.18805170 -0.40493466 Pairs 0.15357695 -0.67853195 -1.46109346 Total 1.22316195 -0.87334282 -0.94029133 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.71391568 Nuclear energy 212.10772655 Kinetic energy 279.59682481 One electron energy -796.95826105 Two electron energy 305.19632748 Virial quotient -1.00020523 Correlation energy -0.94029133 !RSPT2 STATE 1.1 Energy -279.654207006924 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000748 Dipole moment /Debye 0.00000000 0.00000000 -0.00001901 !RSPT expec <1.1|H|1.1> -279.503754458591 Correlation energy -0.96610086 !RSPT3 STATE 1.1 Energy -279.680016536685 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 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 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 43507.48 12827.79 8526.88 13419.91 8684.23 11.06 37.49 0.00 REAL TIME * 43639.74 SEC DISK USED * 7.46 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.680016536685 RS3 RS3 RS3 RS3 MULTI -279.68001654 -279.85660653 -279.68185284 -279.85645347 -278.71391568 ********************************************************************************************************************************** Molpro calculation terminated