Working directory : /state/partition4/1197636/molpro.Ka13Rlh9Ir/ Global scratch directory : /state/partition4/1197636/molpro.Ka13Rlh9Ir/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1197636/molpro.Ka13Rlh9Ir/ 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= 0.01 sec ***,triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*),1E'(pi,pi* memory,2000,m file,2,triaz_sa9cas10_avtz_ep.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,11,7,7,3 closed,11,0,7,0 wf,42,1,0 state,5 wf,42,3,0 state,4 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=500 wf,42,1,0} {RS3,shift=0.3,maxiti=500 wf,42,1,0 state,1,2} {RS3,shift=0.3,maxiti=500 wf,42,1,0 state,1,3} {RS3,shift=0.3,maxiti=500 wf,42,1,0 state,1,4} {RS3,shift=0.3,maxiti=500 wf,42,1,0 state,1,5} {RS3,shift=0.3,maxiti=500 wf,42,3,0} {RS3,shift=0.3,maxiti=500 wf,42,3,0 state,1,2} {RS3,shift=0.3,maxiti=500 wf,42,3,0 state,1,3} {RS3,shift=0.3,maxiti=500 wf,42,3,0 state,1,4} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,1,0 state,1,4} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,1,0 state,1,5} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,3,0} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,3,0 state,1,3} {RS3,shift=0.3,ipea=0.25,maxiti=500 wf,42,3,0 state,1,4} Commands initialized (810), CPU time= 0.01 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 * triazine, CASPT3(6,10)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*),1A2'(pi,pi*), 64 bit serial version DATE: 03-Feb-22 TIME: 23:32:14 ********************************************************************************************************************************** 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_sa9cas10_avtz_ep.wfu assigned. Implementation=df Size= 50.05 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGC = -279.53404652 _ENERGU = -279.43950641 _ENERGY = -279.54735713 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -278.58634797 _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2149.20000000 _STATUS = -1.00000000 _TROV = 1.00000000 _HMAT = -279.32227252 _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(1:9) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:9) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:9) = 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 0.00000004 _DMX_NUC(1:9) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:9) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:9) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 _TRDMX(1:8) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:8) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.00000000 -0.93873564 -0.50052594 1.69373734 _TRDMZ(1:8) = 0.00000007 0.93873568 0.50052599 1.69373726 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.17 0.03 REAL TIME * 0.25 SEC DISK USED * 61.54 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: 8.74 SEC, REAL TIME: 11.62 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.15 SEC, REAL TIME: 6.65 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.92 37.73 0.03 REAL TIME * 48.69 SEC DISK USED * 7.47 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 96 48 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 5 Number of CSFs: 2528 (7232 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 4 Number of CSFs: 2422 (7168 determinants, 14400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.11111 0.11111 0.11111 0.11111 0.11111 Weight factors for state symmetry 2: 0.11111 0.11111 0.11111 0.11111 Number of orbital rotations: 2483 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 557 active/virtual ) Total number of variables: 67315 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 53 0 -278.58634797 -278.58634797 -0.00000000 0.00005837 0.00000001 0.00000004 0.13E-06 7.25 CONVERGENCE REACHED! Final gradient: 0.00000004 ( 0.36E-07) Final energy: -278.58634797 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57662 6 1 s 0.81546 2.1 2.00000 0.00000 4 1 s 0.81570 6 1 s 0.57680 3.1 2.00000 0.00000 1 1 s -0.57776 3 1 s 0.81710 4.1 2.00000 0.00000 1 1 s 0.81708 3 1 s 0.57774 5.1 2.00000 0.00000 1 2 s 0.47571 3 2 s 0.33638 4 2 s 0.54726 6 2 s 0.38697 6.1 2.00000 0.00000 1 2 s 0.27398 3 2 s -0.38747 4 2 s -0.44754 6 2 s 0.63291 7.1 2.00000 0.00000 1 2 s -0.38904 1 1 pz -0.28606 3 2 s 0.55019 4 1 pz 0.39824 6 2 s 0.27992 9 1 s 0.31635 8.1 2.00000 0.00000 1 1 pz 0.25807 1 1 py 0.44699 3 1 pz -0.36497 7 1 s -0.56145 7 3 s 0.27733 9 1 s -0.39701 9.1 2.00000 0.00000 1 1 pz 0.31765 1 1 py 0.28157 3 1 pz 0.56946 4 1 py -0.35655 6 1 pz 0.27236 7 1 s -0.38404 9 1 s 0.54311 9 3 s -0.34473 10.1 2.00000 0.00000 1 2 s 0.35170 4 2 s -0.50437 4 1 py 0.42979 6 2 s -0.35665 6 1 pz 0.35092 7 1 s 0.31217 11.1 2.00000 0.00000 1 1 pz 0.37217 4 1 pz -0.50211 6 1 pz -0.65052 1.2 1.00000 0.00000 1 1 px 0.44545 3 1 px 0.31498 4 1 px 0.47914 6 1 px 0.33880 2.2 1.00000 0.00000 1 1 px 0.31147 3 1 px -0.44048 4 1 px -0.38846 6 1 px 0.54937 3.2 1.00000 0.00000 1 3 px 0.35790 1 4 px 1.48869 3 3 px 0.25307 3 4 px 1.05266 4 4 px -1.14317 6 4 px -0.80834 4.2 1.00000 0.00000 1 1 px -0.45464 3 1 px 0.64296 4 1 px -0.29436 6 1 px 0.41629 5.2 1.00000 0.00000 1 1 px -0.77222 3 1 px -0.54605 4 1 px 0.69915 6 1 px 0.49437 6.2 1.00000 0.00000 1 1 px -0.55025 1 4 px -0.75156 3 1 px -0.38909 3 4 px -0.53143 4 1 px -0.64048 4 3 px 0.69375 4 4 px 0.83899 6 1 px -0.45289 6 3 px 0.49056 6 4 px 0.59325 7.2 1.00000 0.00000 1 3 d1+ -0.25716 3 3 px 0.27174 3 4 px 0.34040 4 1 px 0.65779 4 3 px -0.46455 4 4 px -0.36391 6 1 px -0.93025 6 3 px 0.65697 6 4 px 0.51465 1.3 2.00000 0.00000 4 1 s 0.99873 2.3 2.00000 0.00000 1 1 s 1.00073 3.3 2.00000 0.00000 1 2 s 0.47455 3 1 py -0.25755 4 2 s 0.77515 4.3 2.00000 0.00000 1 2 s -0.67385 3 1 py -0.30133 4 2 s 0.34283 6 1 py 0.37642 7 1 s 0.38745 5.3 2.00000 0.00000 1 1 py 0.29618 1 1 pz -0.51300 3 1 py -0.41886 4 1 py 0.29195 4 1 pz 0.50567 6 1 py -0.41288 6.3 2.00000 0.00000 1 1 py 0.64278 1 1 pz 0.28157 4 1 pz -0.35655 6 1 py -0.30988 7 1 s 0.66517 7 3 s -0.42221 7.3 2.00000 0.00000 3 1 py -0.31881 4 2 s -0.27209 4 1 py 0.78068 6 1 py 0.25656 7 1 s -0.29582 1.4 1.00000 0.00000 1 1 px 0.53947 4 1 px 0.67284 2.4 1.00000 0.00000 1 1 px 0.78746 4 1 px -0.50985 3.4 1.00000 0.00000 1 3 px 0.33281 1 4 px 0.41690 3 3 d2- 0.28065 4 1 px 1.13932 4 3 px -0.80462 4 4 px -0.63032 CI Coefficients of symmetry 1 ============================= 2200000 200 0.94099175 -0.12543656 0.00000000 0.00000000 -0.00000000 2ab0000 200 0.00000000 0.00000005 0.24444179 0.56579707 -0.23214272 2ba0000 200 -0.00000000 -0.00000005 -0.24444179 -0.56579707 0.23214272 2200000 ab0 0.01916764 0.45147436 0.22582989 0.06041951 0.38978731 2200000 ba0 -0.01916764 -0.45147436 -0.22582989 -0.06041951 -0.38978731 2a0b000 200 -0.01916764 -0.45147434 0.22582994 0.06041957 0.38978730 2b0a000 200 0.01916764 0.45147434 -0.22582994 -0.06041957 -0.38978730 2002000 200 -0.12533837 -0.15784580 0.37112439 -0.18211700 -0.05094079 a20b000 200 0.00000000 0.00000000 0.29754159 -0.21626542 -0.20056160 b20a000 200 -0.00000000 -0.00000000 -0.29754159 0.21626542 0.20056160 2b00a00 200 -0.00000000 0.00000000 0.20180565 -0.13074232 -0.09563441 2a00b00 200 0.00000000 -0.00000000 -0.20180565 0.13074232 0.09563441 2200000 020 -0.12533837 -0.15784582 -0.12489228 0.02073367 -0.10174028 2202000 000 -0.03389054 -0.02543135 -0.13498982 0.10386468 0.09976862 2a0b000 ba0 -0.00812125 -0.03650135 -0.12311605 0.08069168 0.07634053 2b0a000 ab0 -0.00812125 -0.03650135 -0.12311605 0.08069168 0.07634053 2b0b000 aa0 0.08332659 0.09591312 0.12311605 -0.08069168 -0.07634053 2a0a000 bb0 0.08332659 0.09591312 0.12311605 -0.08069168 -0.07634053 2000000 220 -0.03389054 -0.02543136 -0.11124229 0.05751868 0.05291245 0200000 220 -0.03713829 0.02682335 0.09137735 -0.05496530 -0.04203973 0202000 200 -0.03713829 0.02682334 -0.09137734 0.05496530 0.04203972 2000200 200 -0.03817922 0.03170030 -0.07966682 0.04579831 0.02581169 2200200 000 -0.03817922 0.03170031 0.07966682 -0.04579831 -0.02581169 2b0a000 ba0 -0.07520534 -0.05941177 0.00000000 0.00000000 -0.00000001 2a0b000 ab0 -0.07520534 -0.05941177 0.00000000 0.00000000 -0.00000001 220ba00 000 -0.00743106 0.02354884 0.03491718 0.01578297 0.07147462 220ab00 000 0.00743106 -0.02354884 -0.03491718 -0.01578297 -0.07147462 ba00000 220 -0.00488219 0.04840431 0.04896079 0.01143047 0.07115370 ab00000 220 0.00488219 -0.04840431 -0.04896079 -0.01143047 -0.07115370 2a0b000 020 0.00981113 0.03324296 -0.02217914 -0.01820540 -0.06915261 2b0a000 020 -0.00981113 -0.03324296 0.02217914 0.01820540 0.06915261 2002000 ba0 0.00981113 0.03324296 0.02217914 0.01820540 0.06915261 2002000 ab0 -0.00981113 -0.03324296 -0.02217914 -0.01820540 -0.06915261 2ba0000 020 0.00103320 -0.00600994 0.02339089 0.06600539 -0.03093152 2ab0000 020 -0.00103320 0.00600994 -0.02339089 -0.06600539 0.03093152 20ab000 200 0.00737311 -0.00429549 0.00087925 0.06030827 -0.01364565 20ba000 200 -0.00737311 0.00429549 -0.00087925 -0.06030827 0.01364565 b2a0000 ab0 0.00404881 0.00359349 -0.02886571 -0.06029787 0.03100056 a2b0000 ba0 0.00404881 0.00359349 -0.02886571 -0.06029787 0.03100056 baab000 200 0.00404881 0.00359350 0.02886571 0.06029786 -0.03100056 abba000 200 0.00404881 0.00359350 0.02886571 0.06029786 -0.03100056 ab0ba00 200 -0.05922332 -0.05094878 0.00891861 0.00817931 0.03393221 ba0ab00 200 -0.05922332 -0.05094878 0.00891861 0.00817931 0.03393221 a200a00 bb0 0.05922332 0.05094878 0.00891860 0.00817931 0.03393221 b200b00 aa0 0.05922332 0.05094878 0.00891860 0.00817931 0.03393221 ab02000 ba0 0.00000000 0.00000000 0.05332782 -0.02713893 -0.01400269 ba02000 ab0 0.00000000 0.00000000 0.05332782 -0.02713893 -0.01400269 aa0bb00 200 0.01694934 0.02798232 -0.05201132 0.02755032 0.01062227 bb0aa00 200 0.01694934 0.02798232 -0.05201132 0.02755032 0.01062227 b200a00 ba0 -0.01694934 -0.02798232 -0.05201132 0.02755032 0.01062227 a200b00 ab0 -0.01694934 -0.02798232 -0.05201132 0.02755032 0.01062227 200b00a 200 -0.03463958 -0.01664947 0.05195946 -0.01950127 -0.01264571 200a00b 200 0.03463958 0.01664947 -0.05195946 0.01950127 0.01264571 a00b000 220 0.00620141 -0.00204009 -0.05160732 0.03272219 0.02832300 b00a000 220 -0.00620141 0.00204009 0.05160732 -0.03272219 -0.02832300 200ab00 ba0 0.00000000 0.00000000 0.05157715 -0.02665655 -0.01318027 200ba00 ab0 0.00000000 0.00000000 0.05157715 -0.02665655 -0.01318027 ab02000 200 -0.00488219 0.04840430 -0.00328337 -0.02624900 -0.05156786 ba02000 200 0.00488219 -0.04840430 0.00328337 0.02624900 0.05156786 20b0a00 200 -0.00550905 0.01345659 -0.03402957 -0.05043133 0.01519252 20a0b00 200 0.00550905 -0.01345659 0.03402957 0.05043133 -0.01519252 22b0a00 000 -0.00550905 0.01345659 0.03402957 0.05043132 -0.01519254 22a0b00 000 0.00550905 -0.01345659 -0.03402957 -0.05043132 0.01519254 Energy: -278.87364697 -278.57342258 -278.55354339 -278.52291548 -278.50245040 CI Coefficients of symmetry 3 ============================= 22b0000 a00 0.00000004 0.24444183 0.56579708 0.23214263 22a0000 b00 -0.00000004 -0.24444183 -0.56579708 -0.23214263 220b000 a00 -0.44271242 -0.22582987 -0.06041945 0.38978734 220a000 b00 0.44271242 0.22582987 0.06041945 -0.38978734 2a00000 2b0 0.44271242 -0.22582989 -0.06041950 0.38978732 2b00000 2a0 -0.44271242 0.22582989 0.06041950 -0.38978732 b200000 2a0 -0.00000000 -0.29754159 0.21626542 -0.20056161 a200000 2b0 0.00000000 0.29754159 -0.21626542 0.20056161 2b00000 a20 -0.00379348 0.25305710 -0.14299084 0.07535470 2a00000 b20 0.00379348 -0.25305710 0.14299084 -0.07535470 220b000 0a0 0.00379348 0.24118334 -0.11981785 0.05192662 220a000 0b0 -0.00379348 -0.24118334 0.11981785 -0.05192662 2200b00 a00 0.00000000 -0.20180565 0.13074232 -0.09563442 2200a00 b00 -0.00000000 0.20180565 -0.13074232 0.09563442 a202000 b00 0.10226439 0.04896079 0.01143046 -0.07115371 b202000 a00 -0.10226439 -0.04896079 -0.01143046 0.07115371 a200000 b20 -0.10226439 0.00328336 0.02624899 -0.05156786 b200000 a20 0.10226439 -0.00328336 -0.02624899 0.05156786 ab0a000 2b0 -0.10226439 0.04051878 -0.00867784 -0.02510990 ba0b000 2a0 -0.10226439 0.04051878 -0.00867784 -0.02510990 ba0a000 2b0 0.10226439 -0.00515866 0.00614067 -0.00552406 ab0b000 2a0 0.10226439 -0.00515866 0.00614067 -0.00552406 200a000 2b0 0.00379348 0.00504877 -0.04156550 0.10075445 200b000 2a0 -0.00379348 -0.00504877 0.04156550 -0.10075445 2200a00 0b0 -0.09567678 0.03376957 -0.00906097 0.03208362 2200b00 0a0 0.09567678 -0.03376957 0.00906097 -0.03208362 2000a00 2b0 0.09567678 -0.03491718 -0.01578297 0.07147462 2000b00 2a0 -0.09567678 0.03491718 0.01578297 -0.07147462 2b0ab00 a00 -0.09567678 -0.04972118 -0.00160183 0.03564279 2a0ba00 b00 -0.09567678 -0.04972118 -0.00160183 0.03564279 2a0ab00 b00 0.09567678 0.01896556 0.00512016 -0.00374822 2b0ba00 a00 0.09567678 0.01896556 0.00512016 -0.00374822 020a000 2b0 0.00000000 0.09137735 -0.05496530 0.04203973 020b000 2a0 -0.00000000 -0.09137735 0.05496530 -0.04203973 2a00200 b00 -0.00000000 0.07966682 -0.04579831 0.02581169 2b00200 a00 0.00000000 -0.07966682 0.04579831 -0.02581169 2a02000 b00 -0.00379348 -0.00682499 -0.01839250 0.07732637 2b02000 a00 0.00379348 0.00682499 0.01839250 -0.07732637 2a02000 0b0 0.00850841 0.02217914 0.01820539 -0.06915262 2b02000 0a0 -0.00850841 -0.02217914 -0.01820539 0.06915262 200a000 b20 0.00850841 -0.02217914 -0.01820539 0.06915262 200b000 a20 -0.00850841 0.02217914 0.01820539 -0.06915262 20b2000 a00 0.00342974 -0.02339090 -0.06600539 -0.03093151 20a2000 b00 -0.00342974 0.02339090 0.06600539 0.03093151 22b0000 0a0 -0.01155075 -0.00087931 -0.06030825 -0.01364566 22a0000 0b0 0.01155075 0.00087931 0.06030825 0.01364566 a2ba000 b00 -0.00400322 0.02886572 0.06029787 0.03100055 b2ab000 a00 -0.00400322 0.02886572 0.06029787 0.03100055 abb0000 2a0 -0.00400324 -0.02886571 -0.06029787 -0.03100056 baa0000 2b0 -0.00400324 -0.02886571 -0.06029787 -0.03100056 ba0b000 a20 -0.00000000 0.05332783 -0.02713893 0.01400268 ab0a000 b20 -0.00000000 0.05332783 -0.02713893 0.01400268 b20aa00 b00 -0.00793416 -0.05201132 0.02755032 -0.01062227 a20bb00 a00 -0.00793416 -0.05201132 0.02755032 -0.01062227 aa00b00 2b0 0.00793416 -0.05201131 0.02755032 -0.01062227 bb00a00 2a0 0.00793416 -0.05201131 0.02755032 -0.01062227 a202000 0b0 0.00533385 -0.05160732 0.03272219 -0.02832300 b202000 0a0 -0.00533385 0.05160732 -0.03272219 0.02832300 2a0ba00 0b0 -0.00000000 0.05157715 -0.02665655 0.01318027 2b0ab00 0a0 -0.00000000 0.05157715 -0.02665655 0.01318027 2ab0a00 b00 0.00037240 0.03402958 0.05043133 0.01519252 2ba0b00 a00 0.00037240 0.03402958 0.05043133 0.01519252 2bb0a00 a00 0.00037239 -0.03402958 -0.05043133 -0.01519252 2aa0b00 b00 0.00037239 -0.03402958 -0.05043133 -0.01519252 020a000 b20 -0.05010003 -0.01435699 0.00327527 0.00969227 020b000 a20 0.05010003 0.01435699 -0.00327527 -0.00969227 0a02000 2b0 -0.05010003 0.01435699 -0.00327526 -0.00969226 0b02000 2a0 0.05010003 -0.01435699 0.00327526 0.00969226 Energy: -278.67224363 -278.55354339 -278.52291548 -278.50245040 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.873646969093 Nuclear energy 212.10772655 Kinetic energy 278.75669556 One electron energy -798.17141675 Two electron energy 307.19004323 Virial ratio 2.00041955 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000003 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -278.573422580340 Nuclear energy 212.10772655 Kinetic energy 278.95719609 One electron energy -797.32120268 Two electron energy 306.64005354 Virial ratio 1.99862426 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000001 Dipole moment /Debye 0.00000000 0.00000000 0.00000002 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -278.553543386472 Nuclear energy 212.10772655 Kinetic energy 279.21277897 One electron energy -796.73937099 Two electron energy 306.07810105 Virial ratio 1.99763895 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.46263245 Dipole moment /Debye 0.00000000 0.00000000 -1.17581738 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -278.522915477681 Nuclear energy 212.10772655 Kinetic energy 278.15491470 One electron energy -792.47699148 Two electron energy 301.84634945 Virial ratio 2.00132301 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.08773291 Dipole moment /Debye 0.00000000 0.00000000 -0.22298022 Results for state 5.1 ===================== !MCSCF STATE 5.1 Energy -278.502450400877 Nuclear energy 212.10772655 Kinetic energy 278.86504694 One electron energy -796.59231938 Two electron energy 305.98214243 Virial ratio 1.99869974 !MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 0.16758418 Dipole moment /Debye 0.00000000 0.00000000 0.42592860 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -278.672243625274 Nuclear energy 212.10772655 Kinetic energy 279.21246587 One electron energy -797.74047544 Two electron energy 306.96050526 Virial ratio 1.99806519 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.00000000 Dipole moment /Debye 0.00000000 0.00000000 -0.00000000 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -278.553543387818 Nuclear energy 212.10772655 Kinetic energy 279.21277897 One electron energy -796.73937095 Two electron energy 306.07810100 Virial ratio 1.99763895 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.46263245 Dipole moment /Debye 0.00000000 0.00000000 1.17581739 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -278.522915478993 Nuclear energy 212.10772655 Kinetic energy 278.15491467 One electron energy -792.47699136 Two electron energy 301.84634932 Virial ratio 2.00132301 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.08773311 Dipole moment /Debye 0.00000000 0.00000000 0.22298073 Results for state 4.3 ===================== !MCSCF STATE 4.3 Energy -278.502450397018 Nuclear energy 212.10772655 Kinetic energy 278.86504701 One electron energy -796.59231966 Two electron energy 305.98214271 Virial ratio 1.99869974 !MCSCF STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.16758409 Dipole moment /Debye 0.00000000 0.00000000 -0.42592836 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|DMZ|1.1> -0.000000012659 au = -0.000000032175 Debye !MCSCF expec <3.1|DMZ|3.1> -0.462632450381 au = -1.175817383240 Debye !MCSCF expec <4.1|DMZ|4.1> -0.087732913745 au = -0.222980218915 Debye !MCSCF expec <5.1|DMZ|5.1> 0.167584180092 au = 0.425928600438 Debye !MCSCF expec <2.3|DMZ|2.3> 0.462632452746 au = 1.175817389249 Debye !MCSCF expec <3.3|DMZ|3.3> 0.087733113479 au = 0.222980726557 Debye !MCSCF expec <4.3|DMZ|4.3> -0.167584086584 au = -0.425928362781 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|2.3> -0.938735648795 au = -2.385871750263 Debye !MCSCF trans <1.1|DMY|3.3> -0.500525947640 au = -1.272126738002 Debye !MCSCF trans <1.1|DMY|4.3> 1.693737326481 au = 4.304768914238 Debye !MCSCF trans <1.1|DMZ|2.1> 0.000000064048 au = 0.000000162784 Debye !MCSCF trans <1.1|DMZ|3.1> 0.938735675489 au = 2.385871818109 Debye !MCSCF trans <1.1|DMZ|4.1> 0.500525995987 au = 1.272126860881 Debye !MCSCF trans <1.1|DMZ|5.1> 1.693737261452 au = 4.304768748962 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61987 4 1 s -0.57661 6 1 s 0.81546 2.1 2.00000 -15.61983 4 1 s 0.81571 6 1 s 0.57678 3.1 2.00000 -11.35282 1 1 s -0.57779 3 1 s 0.81708 4.1 2.00000 -11.35280 1 1 s 0.81705 3 1 s 0.57777 5.1 2.00000 -1.39495 1 2 s 0.47381 3 2 s 0.33503 4 2 s 0.54420 6 2 s 0.38481 6.1 2.00000 -1.24623 1 2 s 0.27170 3 2 s -0.38424 4 2 s -0.44758 6 2 s 0.63297 7.1 2.00000 -0.95878 1 2 s -0.39163 1 1 pz -0.29723 3 2 s 0.55385 4 1 pz 0.41123 6 2 s 0.27256 9 1 s 0.29910 8.1 2.00000 -0.78260 1 1 pz 0.25582 1 1 py 0.44309 3 1 pz -0.36178 7 1 s -0.55084 7 3 s 0.27346 9 1 s -0.38950 9.1 2.00000 -0.63752 1 1 pz 0.30644 1 1 py 0.28756 3 1 pz 0.56886 4 1 py -0.35277 6 1 pz 0.28241 7 1 s -0.38768 9 1 s 0.54826 9 3 s -0.34638 10.1 2.00000 -0.60781 1 2 s 0.35776 3 2 s 0.25298 4 2 s -0.50723 4 1 py 0.42031 6 2 s -0.35867 6 1 pz 0.34318 7 1 s 0.33222 11.1 2.00000 -0.47243 1 1 pz 0.37206 4 1 pz -0.50125 6 1 pz -0.64464 9 1 s 0.25468 1.2 1.82759 -0.59290 1 1 px 0.44207 3 1 px 0.31259 4 1 px 0.47972 6 1 px 0.33922 2.2 1.49356 -0.39891 1 1 px 0.30061 3 1 px -0.42513 4 1 px -0.39926 6 1 px 0.56464 3.2 0.41491 0.02218 1 1 px -0.46335 3 1 px 0.65528 4 1 px -0.29933 6 1 px 0.42332 4.2 0.22427 0.05323 1 3 px 0.35782 1 4 px 1.48018 3 3 px 0.25301 3 4 px 1.04664 4 4 px -1.13490 6 4 px -0.80249 5.2 0.10408 0.29800 1 1 px -0.76776 3 1 px -0.54289 4 1 px 0.70386 6 1 px 0.49770 6.2 0.00836 0.54645 1 1 px -0.55999 1 4 px -0.76529 3 1 px -0.39597 3 4 px -0.54114 4 1 px -0.63251 4 3 px 0.69595 4 4 px 0.85025 6 1 px -0.44725 6 3 px 0.49211 6 4 px 0.60122 7.2 0.00939 0.65215 1 3 d1+ -0.25840 3 3 px 0.27447 3 4 px 0.34344 4 1 px 0.64902 4 3 px -0.46639 4 4 px -0.36678 6 1 px -0.91786 6 3 px 0.65958 6 4 px 0.51871 1.3 2.00000 -15.61987 4 1 s 0.99873 2.3 2.00000 -11.35282 1 1 s 1.00073 3.3 2.00000 -1.24623 1 2 s 0.47059 3 1 py -0.26125 4 2 s 0.77522 4.3 2.00000 -0.95878 1 2 s -0.67832 3 1 py -0.30603 4 2 s 0.33382 6 1 py 0.38870 7 1 s 0.36633 5.3 2.00000 -0.77635 1 1 py 0.29618 1 1 pz -0.51300 3 1 py -0.41886 4 1 py 0.29195 4 1 pz 0.50567 6 1 py -0.41288 6.3 2.00000 -0.63752 1 1 py 0.63848 1 1 pz 0.28756 4 1 pz -0.35277 6 1 py -0.29367 7 1 s 0.67148 7 3 s -0.42422 7.3 2.00000 -0.47243 3 1 py -0.31470 4 2 s -0.28173 4 1 py 0.77485 6 1 py 0.25771 7 1 s -0.31192 1.4 1.49356 -0.39891 1 1 px 0.52068 4 1 px 0.69154 2.4 0.41491 0.02218 1 1 px 0.80255 4 1 px -0.51846 3.4 0.00939 0.65215 1 3 px 0.33615 1 4 px 0.42063 3 3 d2- 0.28191 4 1 px 1.12414 4 3 px -0.80782 4 4 px -0.63528 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 ============================= 2200000 200 0.93829399 -0.16545267 0.00000001 0.00000000 -0.00000000 2a0b000 200 -0.00000000 -0.00000001 0.24708831 0.56513830 -0.23307333 2b0a000 200 0.00000000 0.00000001 -0.24708831 -0.56513830 0.23307333 2200000 ab0 0.04171204 0.45021337 0.23098018 0.05795452 0.39035569 2200000 ba0 -0.04171204 -0.45021337 -0.23098018 -0.05795452 -0.39035569 2ab0000 200 -0.04171204 -0.45021335 0.23098020 0.05795450 0.39035571 2ba0000 200 0.04171204 0.45021335 -0.23098020 -0.05795450 -0.39035571 2020000 200 -0.12491227 -0.13652035 0.36379872 -0.18474312 -0.06602063 b2a0000 200 0.00000000 -0.00000001 -0.29600114 0.21562171 0.20114337 a2b0000 200 -0.00000000 0.00000001 0.29600114 -0.21562171 -0.20114337 2b00a00 200 0.00000000 0.00000000 0.19621794 -0.13791162 -0.09247684 2a00b00 200 -0.00000000 -0.00000000 -0.19621794 0.13791162 0.09247684 2200000 020 -0.12491228 -0.13652037 -0.11607185 0.02275246 -0.08751005 2220000 000 -0.03407601 -0.02536893 -0.13529463 0.10436581 0.10084394 2ab0000 ba0 -0.00669084 -0.01476064 -0.12386343 0.08099533 0.07676534 2ba0000 ab0 -0.00669084 -0.01476064 -0.12386343 0.08099533 0.07676534 2bb0000 aa0 0.08414543 0.09639080 0.12386343 -0.08099533 -0.07676534 2aa0000 bb0 0.08414543 0.09639080 0.12386343 -0.08099533 -0.07676534 2000000 220 -0.03407601 -0.02536893 -0.11243225 0.05762485 0.05268674 0220000 200 -0.03750032 0.02770901 -0.09132606 0.05527860 0.04316744 0200000 220 -0.03750031 0.02770902 0.09132606 -0.05527860 -0.04316744 2ab0000 ab0 -0.07745459 -0.08163016 0.00000000 -0.00000000 -0.00000000 2ba0000 ba0 -0.07745459 -0.08163016 0.00000000 -0.00000000 -0.00000000 2000200 200 -0.03820107 0.03292214 -0.07827644 0.04705032 0.02538198 2200200 000 -0.03820107 0.03292214 0.07827644 -0.04705033 -0.02538198 22b0a00 000 -0.00787489 0.02389571 0.03586831 0.01476238 0.07133641 22a0b00 000 0.00787489 -0.02389571 -0.03586831 -0.01476238 -0.07133641 ba00000 220 -0.00474047 0.04845913 0.05048657 0.01074226 0.07104605 ab00000 220 0.00474047 -0.04845913 -0.05048657 -0.01074226 -0.07104605 2ab0000 020 0.01173078 0.03727423 -0.01679548 -0.02058845 -0.06921213 2ba0000 020 -0.01173078 -0.03727423 0.01679548 0.02058845 0.06921213 2020000 ab0 -0.01173078 -0.03727423 -0.01679548 -0.02058845 -0.06921213 2020000 ba0 0.01173078 0.03727423 0.01679548 0.02058845 0.06921213 2a0b000 020 -0.00098214 0.00612146 -0.02307238 -0.06624076 0.03095425 2b0a000 020 0.00098214 -0.00612146 0.02307238 0.06624076 -0.03095425 abab000 200 -0.00452850 -0.00191061 -0.03067737 -0.06053541 0.02985192 baba000 200 -0.00452850 -0.00191061 -0.03067737 -0.06053541 0.02985192 b20a000 ab0 0.00452849 0.00191062 -0.03067738 -0.06053540 0.02985192 a20b000 ba0 0.00452849 0.00191062 -0.03067738 -0.06053540 0.02985192 baa0b00 200 -0.05933781 -0.04999256 0.00946861 0.00884497 0.03465929 abb0a00 200 -0.05933781 -0.04999256 0.00946861 0.00884497 0.03465929 a200a00 bb0 0.05933780 0.04999256 0.00946861 0.00884497 0.03465929 b200b00 aa0 0.05933780 0.04999256 0.00946861 0.00884497 0.03465929 ab20000 200 -0.00474046 0.04845913 0.00460153 -0.03171632 -0.05640921 ba20000 200 0.00474046 -0.04845913 -0.00460153 0.03171632 0.05640921 2a00b00 ba0 0.00787489 -0.02389570 0.05547243 -0.00225154 0.03335634 2b00a00 ab0 0.00787489 -0.02389570 0.05547243 -0.00225154 0.03335634 bba0a00 200 0.01713775 0.02954967 -0.05290859 0.02763712 0.00858755 aab0b00 200 0.01713775 0.02954967 -0.05290859 0.02763712 0.00858755 b200a00 ba0 -0.01713775 -0.02954968 -0.05290859 0.02763712 0.00858755 a200b00 ab0 -0.01713775 -0.02954968 -0.05290859 0.02763712 0.00858755 ab20000 ba0 -0.00000000 0.00000000 0.05290764 -0.02642877 -0.01342690 ba20000 ab0 -0.00000000 0.00000000 0.05290764 -0.02642877 -0.01342690 a0b0000 220 0.00615828 -0.00078421 -0.05120774 0.03331100 0.03008943 b0a0000 220 -0.00615828 0.00078421 0.05120774 -0.03331100 -0.03008943 20b0a00 ab0 0.00000000 0.00000000 0.05013270 -0.02598993 -0.01284388 20a0b00 ba0 0.00000000 0.00000000 0.05013270 -0.02598993 -0.01284388 Energy: -278.87364697 -278.57342258 -278.55354339 -278.52291548 -278.50245040 CI Coefficients of symmetry 3 ============================= 220b000 a00 0.00000002 0.24708830 0.56513830 0.23307334 220a000 b00 -0.00000002 -0.24708830 -0.56513830 -0.23307334 22b0000 a00 0.44341890 -0.23098019 -0.05795453 0.39035569 22a0000 b00 -0.44341890 0.23098019 0.05795453 -0.39035569 2b00000 2a0 0.44341889 0.23098019 0.05795451 -0.39035570 2a00000 2b0 -0.44341889 -0.23098019 -0.05795451 0.39035570 b200000 2a0 0.00000000 -0.29600115 0.21562171 -0.20114337 a200000 2b0 -0.00000000 0.29600115 -0.21562171 0.20114337 2a00000 b20 0.00599650 -0.24954667 0.14455446 -0.08343229 2b00000 a20 -0.00599650 0.24954667 -0.14455446 0.08343229 22b0000 0a0 0.00599650 0.23811549 -0.12118398 0.05935368 22a0000 0b0 -0.00599650 -0.23811549 0.12118398 -0.05935368 2200a00 b00 0.00000000 0.19621794 -0.13791161 0.09247684 2200b00 a00 -0.00000000 -0.19621794 0.13791161 -0.09247684 a200000 b20 0.10299493 -0.00460153 0.03171632 -0.05640920 b200000 a20 -0.10299493 0.00460153 -0.03171632 0.05640920 bab0000 2a0 0.10299493 0.04895808 -0.01435499 -0.02042987 aba0000 2b0 0.10299493 0.04895808 -0.01435499 -0.02042987 abb0000 2a0 -0.10299493 -0.00613002 0.00661907 -0.00579302 baa0000 2b0 -0.10299493 -0.00613002 0.00661907 -0.00579302 b220000 a00 0.10299493 -0.05048657 -0.01074226 0.07104605 a220000 b00 -0.10299493 0.05048657 0.01074226 -0.07104605 2000a00 2b0 -0.09579478 -0.03586831 -0.01476238 0.07133641 2000b00 2a0 0.09579478 0.03586831 0.01476238 -0.07133641 2200a00 0b0 0.09579478 0.03967331 -0.01211891 0.03476049 2200b00 0a0 -0.09579478 -0.03967331 0.01211891 -0.03476049 2ab0a00 b00 0.09579478 -0.05547243 0.00225154 0.03335634 2ba0b00 a00 0.09579478 -0.05547243 0.00225154 0.03335634 2bb0a00 a00 -0.09579478 0.02006919 0.00489502 -0.00321958 2aa0b00 b00 -0.09579478 0.02006919 0.00489502 -0.00321958 20a0000 2b0 0.00599651 0.00961139 -0.04080667 0.09417699 20b0000 2a0 -0.00599651 -0.00961139 0.04080667 -0.09417699 02b0000 2a0 0.00000000 -0.09132607 0.05527860 -0.04316744 02a0000 2b0 -0.00000000 0.09132607 -0.05527860 0.04316744 2b00200 a00 -0.00000000 -0.07827644 0.04705032 -0.02538198 2a00200 b00 0.00000000 0.07827644 -0.04705032 0.02538198 2b20000 a00 0.00599650 0.00181980 0.01743619 -0.07009839 2a20000 b00 -0.00599650 -0.00181980 -0.01743619 0.07009839 20b0000 a20 0.00857082 0.01679548 0.02058846 -0.06921214 20a0000 b20 -0.00857082 -0.01679548 -0.02058846 0.06921214 2b20000 0a0 0.00857082 -0.01679548 -0.02058846 0.06921213 2a20000 0b0 -0.00857082 0.01679548 0.02058846 -0.06921213 202b000 a00 -0.00390784 -0.02307238 -0.06624076 -0.03095425 202a000 b00 0.00390784 0.02307238 0.06624076 0.03095425 ab0b000 2a0 0.00196538 -0.03067738 -0.06053541 -0.02985192 ba0a000 2b0 0.00196538 -0.03067738 -0.06053541 -0.02985192 a2ab000 b00 -0.00196539 -0.03067737 -0.06053541 -0.02985192 b2ba000 a00 -0.00196539 -0.03067737 -0.06053541 -0.02985192 bb00a00 2a0 -0.01021696 -0.05290859 0.02763712 -0.00858755 aa00b00 2b0 -0.01021696 -0.05290859 0.02763712 -0.00858755 a2b0b00 a00 0.01021696 -0.05290858 0.02763711 -0.00858754 b2a0a00 b00 0.01021696 -0.05290858 0.02763711 -0.00858754 bab0000 a20 -0.00000000 0.05290764 -0.02642877 0.01342690 aba0000 b20 -0.00000000 0.05290764 -0.02642877 0.01342690 b220000 0a0 0.00757444 0.05120774 -0.03331100 0.03008943 a220000 0b0 -0.00757444 -0.05120774 0.03331100 -0.03008943 02b0000 a20 -0.05073958 0.01722234 -0.00492848 -0.00867284 02a0000 b20 0.05073958 -0.01722234 0.00492848 0.00867284 0b20000 2a0 -0.05073958 -0.01722234 0.00492848 0.00867284 0a20000 2b0 0.05073958 0.01722234 -0.00492848 -0.00867284 2ab0a00 0b0 0.00000000 0.05013271 -0.02598993 0.01284387 2ba0b00 0a0 0.00000000 0.05013271 -0.02598993 0.01284387 Energy: -278.67224363 -278.55354339 -278.52291548 -278.50245040 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 51.22 13.31 37.73 0.03 REAL TIME * 63.02 SEC DISK USED * 7.47 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: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.26 sec, npass= 1 Memory used: 7.99 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-05 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -22.07879229 Zeroth-order total energy: -145.77093146 First-order energy: -133.10271551 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.45 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07943735 -0.02383120 -278.89747817 -0.02383120 -0.90315861 0.79D-01 0.16D+00 574.02 2 1 1 1.23754186 -0.96622807 -279.83987504 -0.94239687 0.00457588 0.23D-03 0.39D-03 1063.13 3 1 1 1.23316447 -0.96661078 -279.84025775 -0.00038271 -0.00123826 0.10D-04 0.31D-05 1555.15 4 1 1 1.23336227 -0.96670270 -279.84034967 -0.00009192 0.00009532 0.12D-06 0.28D-06 2047.40 5 1 1 1.23335560 -0.96670167 -279.84034864 0.00000103 -0.00002719 0.13D-07 0.40D-08 2536.68 6 1 1 1.23335753 -0.96670228 -279.84034925 -0.00000062 0.00000277 0.21D-09 0.43D-09 3041.36 7 1 1 1.23335757 -0.96670229 -279.84034926 -0.00000001 -0.00000083 0.24D-10 0.88D-11 3544.25 Energies without level shift correction: 7 1 1 1.23335757 -0.89669502 -279.77034199 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00774995 0.00342711 Space S -0.20470007 0.07583694 Space P -0.68424500 0.15409353 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.6% S 9.4% 6.0% P 0.0% 68.2% 0.0% Initialization: 1.8% Other: 1.0% Total CPU: 3544.2 seconds ===================================== gnormi= 1.00342711 gnorms= 0.07583694 gnormp= 0.15409353 gnorm= 1.23335757 ecorri= -0.00774995 ecorrs= -0.20470007 ecorrp= -0.68424500 ecorr= -0.96670229 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222200 0.9382940 22222222//000022222\\0 0.1457444 2222222220000022222020 -0.1249125 2222222202000022222200 -0.1249117 2222222/200/0022222\\0 0.1027762 2222222/\/0\0022222200 0.1015381 22222222/\000022222/\0 -0.0707636 2222222220000022222/\0 0.0589897 22222222/\000022222200 -0.0589895 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 0.00342711 -0.00774995 0.94999241 Singles 0.07583694 -0.20470011 -0.44136309 Pairs 0.15409353 -0.68424508 -1.47533161 Total 1.23335757 -0.89669514 -0.96670229 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87364697 Nuclear energy 212.10772655 Kinetic energy 279.17681928 One electron energy -797.29312594 Two electron energy 305.34505012 Virial quotient -1.00237674 Correlation energy -0.96670229 !RSPT2 STATE 1.1 Energy -279.840349263939 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000047 Dipole moment /Debye 0.00000000 0.00000000 0.00000119 !RSPT expec <1.1|H|1.1> -279.669667464041 Correlation energy -0.98177800 !RSPT3 STATE 1.1 Energy -279.855424965851 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 30901.19 30849.97 13.31 37.73 0.03 REAL TIME * 30966.04 SEC DISK USED * 8.57 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.57342258 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -21.85770594 Zeroth-order total energy: -145.54984511 First-order energy: -133.02357747 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.80 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 2 1.10159047 -0.03047714 -278.60389972 -0.03047714 -0.93702860 0.10D+00 0.16D+00 1965.60 2 1 2 1.26483876 -1.01279952 -279.58622210 -0.98232238 0.00325857 0.25D-03 0.49D-03 2429.42 3 1 2 1.26196180 -1.01389381 -279.58731639 -0.00109429 -0.00156552 0.18D-04 0.39D-05 2903.68 4 1 2 1.26211666 -1.01398603 -279.58740861 -0.00009222 0.00009177 0.19D-06 0.57D-06 3337.17 5 1 2 1.26212043 -1.01398881 -279.58741139 -0.00000278 -0.00003923 0.35D-07 0.79D-08 3787.78 6 1 2 1.26212336 -1.01398976 -279.58741234 -0.00000096 0.00000281 0.61D-09 0.17D-08 4242.27 7 1 2 1.26212394 -1.01398994 -279.58741252 -0.00000018 -0.00000145 0.14D-09 0.42D-10 4713.64 Energies without level shift correction: 7 1 2 1.26212394 -0.93535276 -279.50877534 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00936090 0.00458621 Space S -0.23225964 0.09908500 Space P -0.69373221 0.15845274 ===================================== Analysis of CPU times by interactions ===================================== I S P I 39.9% S 6.9% 4.4% P 0.0% 46.8% 0.0% Initialization: 1.2% Other: 0.8% Total CPU: 4713.6 seconds ===================================== gnormi= 1.00458621 gnorms= 0.09908500 gnormp= 0.15845274 gnorm= 1.26212394 ecorri= -0.00936090 ecorrs= -0.23225964 ecorrp= -0.69373221 ecorr= -1.01398994 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222/\0 0.6367165 22222222/\000022222200 -0.6366792 22222222//000022222\\0 0.1669704 2222222220000022222200 -0.1654528 2222222220000022222020 -0.1365277 2222222202000022222200 -0.1364934 2222222/200/0022222\\0 0.0865908 2222222/2/000022222\\0 -0.0839325 2222222/\/0\0022222200 0.0704388 2222222/\0000022222220 -0.0685361 2222222/\2000022222200 0.0685328 22222222/\000022222/\0 -0.0668602 2222222/\/0\0022222/\0 0.0547331 2222222202000022222/\0 -0.0527146 22222222/\000022222020 0.0527128 2222222//\0\0022222200 0.0511742 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00458621 -0.00936090 0.99369430 Singles 0.09908500 -0.23225967 -0.50357248 Pairs 0.15845274 -0.69373232 -1.50411176 Total 1.26212394 -0.93535290 -1.01398994 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.57342258 Nuclear energy 212.10772655 Kinetic energy 279.40728830 One electron energy -796.59833617 Two electron energy 304.90319710 Virial quotient -1.00064467 Correlation energy -1.01398994 !RSPT2 STATE 2.1 Energy -279.587412519773 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00005634 Dipole moment /Debye 0.00000000 0.00000000 0.00014318 !RSPT expec <2.1|H|2.1> -279.374305069024 Correlation energy -1.01081313 !RSPT3 STATE 2.1 Energy -279.584235708034 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 63228.38 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 63344.72 SEC DISK USED * 8.60 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -278.55354339 2 -278.57342258 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -21.94829596 Zeroth-order total energy: -145.64043512 First-order energy: -132.91310826 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 50.53 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 3 1.09615764 -0.02884729 -278.58239068 -0.02884729 -0.90739313 0.96D-01 0.16D+00 2999.13 2 1 3 1.25829357 -0.98270401 -279.53624740 -0.95385672 0.00209901 0.36D-03 0.44D-03 3477.64 3 1 3 1.25648990 -0.98404204 -279.53758542 -0.00133802 -0.00144806 0.28D-04 0.39D-05 3971.65 4 1 3 1.25666851 -0.98413784 -279.53768122 -0.00009580 0.00007673 0.49D-06 0.53D-06 4446.38 5 1 3 1.25669158 -0.98414634 -279.53768973 -0.00000850 -0.00003613 0.13D-06 0.95D-08 4901.21 6 1 3 1.25669335 -0.98414696 -279.53769034 -0.00000062 0.00000245 0.35D-08 0.20D-08 5339.59 7 1 3 1.25669584 -0.98414771 -279.53769109 -0.00000075 -0.00000141 0.11D-08 0.64D-10 5805.47 Energies without level shift correction: 7 1 3 1.25669584 -0.90713895 -279.46068234 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00779509 0.00384877 Space S -0.21032945 0.09479291 Space P -0.68901441 0.15805416 ===================================== Analysis of CPU times by interactions ===================================== I S P I 50.2% S 5.7% 3.6% P 0.0% 38.9% 0.0% Initialization: 1.0% Other: 0.6% Total CPU: 5805.5 seconds ===================================== gnormi= 1.00384877 gnorms= 0.09479291 gnormp= 0.15805416 gnorm= 1.25669584 ecorri= -0.00779509 ecorrs= -0.21032945 ecorrp= -0.68901441 ecorr= -0.98414771 Reference coefficients greater than 0.0500000 ============================================= 2222222/2\000022222200 0.4185986 2222222202000022222200 0.3637926 22222222/0\00022222200 0.3494577 2222222220000022222/\0 0.3266616 22222222/\000022222200 0.3266614 22222222/00\0022222200 -0.2774858 22222222//000022222\\0 0.2145314 2222222222000022222000 -0.1352906 22222222/\000022222/\0 0.1238611 2222222220000022222020 -0.1160722 2222222200000022222220 -0.1124300 2222222/200\0022222/\0 -0.0963462 2222222/2\000022222/\0 0.0917852 2222222//\0\0022222200 -0.0916385 2222222020000022222220 0.0913238 2222222022000022222200 -0.0913237 22222222/00\0022222/\0 -0.0908755 2222222200020022222200 -0.0782746 2222222220020022222000 0.0782742 222222220/0/0022222\\0 -0.0766864 2222222//2000022222\\0 -0.0734077 2222222/0\000022222220 -0.0724166 2222222/\0000022222220 -0.0714003 22222222/20\0022222000 0.0658757 2222222/\2000022222/\0 -0.0634309 222222220/000\22222200 -0.0605415 222222220/0\0022222200 0.0561058 222222220/0\0022222/\0 -0.0559882 22222222/000\022222200 0.0541983 222222202/0/0022222\\0 0.0522509 222222222/0\0022222000 -0.0507274 2222222/20\00022222/\0 0.0500071 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00384877 -0.00779509 0.96723416 Singles 0.09479291 -0.21032948 -0.45636947 Pairs 0.15805416 -0.68901449 -1.49501240 Total 1.25669584 -0.90713906 -0.98414771 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.55354339 Nuclear energy 212.10772655 Kinetic energy 279.70264199 One electron energy -796.15157388 Two electron energy 304.50615624 Virial quotient -0.99941026 Correlation energy -0.98414771 !RSPT2 STATE 3.1 Energy -279.537691092526 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.44664610 Dipole moment /Debye 0.00000000 0.00000000 -1.13518680 !RSPT expec <3.1|H|3.1> -279.333746219815 Correlation energy -0.98047782 !RSPT3 STATE 3.1 Energy -279.534021202446 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 96622.35 33393.97 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 96792.66 SEC DISK USED * 8.63 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -278.52291548 2 -278.57342258 3 -278.55354339 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -24.87684391 Zeroth-order total energy: -148.56898308 First-order energy: -129.95393240 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 55.53 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 4 1.08855138 -0.02656541 -278.54948089 -0.02656541 -0.87454834 0.89D-01 0.15D+00 4386.65 2 1 4 1.24213259 -0.96430205 -279.48721753 -0.93773664 -0.00128425 0.20D-03 0.26D-03 4933.74 3 1 4 1.24676471 -0.96702723 -279.48994270 -0.00272517 -0.00080955 0.57D-05 0.14D-05 5421.75 4 1 4 1.24704276 -0.96712840 -279.49004388 -0.00010117 0.00000163 0.67D-07 0.12D-06 5899.17 5 1 4 1.24705377 -0.96713218 -279.49004766 -0.00000378 -0.00001383 0.66D-08 0.21D-08 6371.73 6 1 4 1.24705683 -0.96713312 -279.49004860 -0.00000094 -0.00000029 0.18D-09 0.25D-09 6836.72 7 1 4 1.24705728 -0.96713325 -279.49004873 -0.00000014 -0.00000037 0.22D-10 0.86D-11 7291.52 Energies without level shift correction: 7 1 4 1.24705728 -0.89301607 -279.41593155 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01008831 0.00478901 Space S -0.21648299 0.09009862 Space P -0.66644477 0.15216965 ===================================== Analysis of CPU times by interactions ===================================== I S P I 58.9% S 4.6% 2.9% P 0.0% 32.3% 0.0% Initialization: 0.9% Other: 0.5% Total CPU: 7291.5 seconds ===================================== gnormi= 1.00478901 gnorms= 0.09009862 gnormp= 0.15216965 gnorm= 1.24705728 ecorri= -0.01008831 ecorrs= -0.21648299 ecorrp= -0.66644477 ecorr= -0.96713325 Reference coefficients greater than 0.0500000 ============================================= 22222222/0\00022222200 0.7992413 2222222/2\000022222200 -0.3049230 22222222/00\0022222200 0.1950297 2222222202000022222200 -0.1847404 22222222//000022222\\0 -0.1402816 2222222222000022222000 0.1043600 2222222/\/\00022222200 -0.0947490 22222222/0\00022222020 -0.0936809 2222222/20\00022222/\0 0.0868622 2222222220000022222/\0 0.0819349 22222222/\000022222200 0.0819347 22222222/\000022222/\0 -0.0809908 2222222//0\/0022222\\0 0.0721615 2222222200/\0022222200 0.0706360 2222222220/\0022222000 -0.0706357 222222220/\00022222200 0.0697330 2222222/200\0022222/\0 0.0641171 2222222/20/00022222\\0 0.0592568 222222220//00022222\\0 -0.0581539 2222222200000022222220 0.0576228 2222222020000022222220 -0.0552760 2222222022000022222200 0.0552758 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00478901 -0.01008831 0.94528198 Singles 0.09009862 -0.21648297 -0.46890061 Pairs 0.15216965 -0.66644473 -1.44351462 Total 1.24705728 -0.89301600 -0.96713325 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.52291548 Nuclear energy 212.10772655 Kinetic energy 279.06367958 One electron energy -792.71572733 Two electron energy 301.11795204 Virial quotient -1.00152786 Correlation energy -0.96713325 !RSPT2 STATE 4.1 Energy -279.490048731881 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.10649043 Dipole moment /Debye 0.00000000 0.00000000 -0.27065394 !RSPT expec <4.1|H|4.1> -279.304891977662 Correlation energy -0.97516956 !RSPT3 STATE 4.1 Energy -279.498085034078 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 131220.78 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 131447.11 SEC DISK USED * 8.66 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: 5 Number of reference states: 1 Roots: 5 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 5 -278.50245040 2 -278.57342258 3 -278.55354339 4 -278.52291548 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -22.24922339 Zeroth-order total energy: -145.94136256 First-order energy: -132.56108784 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.20 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 5 1.13416687 -0.04025006 -278.54270046 -0.04025006 -0.95843307 0.13D+00 0.16D+00 3992.10 2 1 5 1.29661929 -1.04790259 -279.55035299 -1.00765253 0.00232958 0.32D-03 0.39D-03 4516.11 3 1 5 1.29525350 -1.04923594 -279.55168634 -0.00133334 -0.00139917 0.14D-04 0.30D-05 5005.13 4 1 5 1.29538620 -1.04931051 -279.55176091 -0.00007457 0.00006480 0.15D-06 0.37D-06 5504.83 5 1 5 1.29539234 -1.04931349 -279.55176389 -0.00000298 -0.00002951 0.22D-07 0.53D-08 6003.72 6 1 5 1.29539491 -1.04931431 -279.55176471 -0.00000082 0.00000175 0.43D-09 0.10D-08 6489.00 7 1 5 1.29539552 -1.04931449 -279.55176489 -0.00000018 -0.00000099 0.86D-10 0.24D-10 6993.90 Energies without level shift correction: 7 1 5 1.29539552 -0.96069584 -279.46314624 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00945980 0.00466022 Space S -0.25975094 0.13210287 Space P -0.69148510 0.15863243 ===================================== Analysis of CPU times by interactions ===================================== I S P I 55.8% S 4.8% 3.0% P 0.0% 35.0% 0.0% Initialization: 0.8% Other: 0.5% Total CPU: 6993.9 seconds ===================================== gnormi= 1.00466022 gnorms= 0.13210287 gnormp= 0.15863243 gnorm= 1.29539552 ecorri= -0.00945980 ecorrs= -0.25975094 ecorrp= -0.69148510 ecorr= -1.04931449 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222/\0 0.5520463 22222222/\000022222200 0.5520462 22222222/0\00022222200 -0.3296155 2222222/2\000022222200 -0.2844589 22222222//000022222\\0 -0.1329591 22222222/00\0022222200 0.1307822 222222222/0\0022222000 -0.1008844 2222222222000022222000 0.1008467 2222222/\0000022222220 -0.1004738 22222222/\000022222020 -0.0978814 2222222202000022222/\0 -0.0978799 2222222220000022222020 -0.0875101 2222222/\2000022222200 -0.0797757 2222222/\/0\0022222200 -0.0779059 22222222/\000022222/\0 -0.0767671 22222222/000\022222200 0.0697717 2222222202000022222200 -0.0660201 22222222/00\0022222/\0 -0.0634931 2222222/200/0022222\\0 0.0600315 2222222200000022222220 0.0526900 2222222/200\0022222/\0 0.0518355 RESULTS FOR STATE 5.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00466022 -0.00945980 1.02864973 Singles 0.13210287 -0.25975095 -0.56742294 Pairs 0.15863243 -0.69148514 -1.51054128 Total 1.29539552 -0.96069589 -1.04931449 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.50245040 Nuclear energy 212.10772655 Kinetic energy 279.39300569 One electron energy -795.92429295 Two electron energy 304.26480150 Virial quotient -1.00056823 Correlation energy -1.04931449 !RSPT2 STATE 5.1 Energy -279.551764894941 Properties without orbital relaxation: !RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 0.20715093 Dipole moment /Debye 0.00000000 0.00000000 0.52649067 !RSPT expec <5.1|H|5.1> -279.296376503565 Correlation energy -1.02844843 !RSPT3 STATE 5.1 Energy -279.530898829735 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 165711.03 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 165991.05 SEC DISK USED * 8.68 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.58D-02 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -21.50881263 Zeroth-order total energy: -145.20095179 First-order energy: -133.47129183 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.08396329 -0.02518899 -278.69743261 -0.02518899 -0.90390340 0.84D-01 0.16D+00 585.09 2 1 1 1.24632014 -0.97036979 -279.64261341 -0.94518080 0.00433529 0.28D-03 0.44D-03 1048.20 3 1 1 1.24221348 -0.97091535 -279.64315897 -0.00054556 -0.00129886 0.15D-04 0.43D-05 1505.18 4 1 1 1.24243823 -0.97102246 -279.64326608 -0.00010711 0.00010098 0.20D-06 0.48D-06 1927.63 5 1 1 1.24242902 -0.97102110 -279.64326473 0.00000136 -0.00003292 0.30D-07 0.78D-08 2350.16 6 1 1 1.24243230 -0.97102215 -279.64326578 -0.00000105 0.00000329 0.55D-09 0.14D-08 2790.13 7 1 1 1.24243243 -0.97102219 -279.64326582 -0.00000004 -0.00000121 0.12D-09 0.32D-10 3231.43 Energies without level shift correction: 7 1 1 1.24243243 -0.89829246 -279.57053609 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00774174 0.00379385 Space S -0.19857493 0.08025911 Space P -0.69197579 0.15837947 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.6% S 9.6% 6.2% P 0.0% 65.8% 0.0% Initialization: 1.7% Other: 1.1% Total CPU: 3231.4 seconds ===================================== gnormi= 1.00379385 gnorms= 0.08025911 gnormp= 0.15837947 gnorm= 1.24243243 ecorri= -0.00774174 ecorrs= -0.19857493 ecorrp= -0.69197579 ecorr= -0.97102219 Reference coefficients greater than 0.0500000 ============================================= 222222222/000022222\00 0.6270892 22222222/00000222222\0 0.6270889 2222222/\/0000222222\0 -0.2059897 22222222//0\0022222\00 0.1659213 2222222/20000022222\20 -0.1456568 2222222/22000022222\00 0.1456567 22222222200/00222220\0 -0.1354744 22222222000/00222222\0 0.1354742 22222222/\0/0022222\00 -0.0957949 222222202/000022222\20 -0.0717567 22222220/20000222222\0 -0.0717565 222222220/020022222\00 -0.0680079 22222222/00200222220\0 -0.0680078 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 0.00379385 -0.00774174 0.95428529 Singles 0.08025911 -0.19857498 -0.42930493 Pairs 0.15837947 -0.69197591 -1.49600256 Total 1.24243243 -0.89829263 -0.97102219 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67224363 Nuclear energy 212.10772655 Kinetic energy 279.66336828 One electron energy -796.97086341 Two electron energy 305.21987104 Virial quotient -0.99992812 Correlation energy -0.97102219 !RSPT2 STATE 1.3 Energy -279.643265816514 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000006 Dipole moment /Debye 0.00000000 0.00000000 0.00000016 !RSPT expec <1.3|H|1.3> -279.455771665085 Correlation energy -0.97348081 !RSPT3 STATE 1.3 Energy -279.645724439263 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 194678.64 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 195009.06 SEC DISK USED * 8.68 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.55354339 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -21.94825849 Zeroth-order total energy: -145.64039765 First-order energy: -132.91314573 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.56 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 2 1.09610651 -0.02883195 -278.58237534 -0.02883195 -0.90733449 0.96D-01 0.16D+00 1634.55 2 1 2 1.25832375 -0.98263298 -279.53617636 -0.95380102 0.00212356 0.37D-03 0.44D-03 2147.24 3 1 2 1.25651614 -0.98395741 -279.53750080 -0.00132443 -0.00143130 0.27D-04 0.40D-05 2626.63 4 1 2 1.25672997 -0.98406388 -279.53760727 -0.00010648 0.00007702 0.71D-06 0.53D-06 3098.65 5 1 2 1.25675595 -0.98407332 -279.53761671 -0.00000944 -0.00003596 0.14D-06 0.10D-07 3604.98 6 1 2 1.25676237 -0.98407534 -279.53761873 -0.00000202 0.00000234 0.65D-08 0.21D-08 4093.67 7 1 2 1.25676546 -0.98407627 -279.53761966 -0.00000093 -0.00000143 0.14D-08 0.74D-10 4578.16 8 1 2 1.25676600 -0.98407644 -279.53761983 -0.00000016 0.00000008 0.80D-10 0.17D-10 5072.17 Energies without level shift correction: 8 1 2 1.25676600 -0.90704664 -279.46059003 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00779068 0.00384185 Space S -0.21025434 0.09489214 Space P -0.68900161 0.15803201 ===================================== Analysis of CPU times by interactions ===================================== I S P I 30.5% S 7.2% 4.9% P 0.0% 55.4% 0.0% Initialization: 1.1% Other: 0.8% Total CPU: 5072.2 seconds ===================================== gnormi= 1.00384185 gnorms= 0.09489214 gnormp= 0.15803201 gnorm= 1.25676600 ecorri= -0.00779068 ecorrs= -0.21025434 ecorrp= -0.68900161 ecorr= -0.98407644 Reference coefficients greater than 0.0500000 ============================================= 2222222/200000222222\0 0.4186038 22222222/0000022222\20 -0.3529092 2222222220/00022222\00 -0.3494488 222222222/0000222220\0 -0.3367426 22222222/00000222222\0 -0.3266573 222222222/000022222\00 0.3266567 22222222200/0022222\00 0.2774907 222222202/0000222222\0 0.1291528 22222222/0020022222\00 0.1106982 2222222/\/000022222\20 0.0952896 2222222//00\00222222\0 -0.0916395 22222222/\0/0022222\00 -0.0908759 22222222//0\00222220\0 -0.0766869 2222222/2/0\0022222\00 0.0752393 2222222//\0000222222\0 -0.0741801 2222222/220000222220\0 -0.0724177 2222222/22000022222\00 0.0713993 22222222000/0022222\20 -0.0658770 2222222/2\0/0022222\00 0.0623763 22222222/0/\0022222\00 -0.0609434 22222222200/00222220\0 0.0561056 22222222/\0/00222220\0 0.0559891 2222222/\/0000222222\0 0.0550870 222222222/00002222200\ 0.0541969 222222222000/022222\00 -0.0541960 2222222/2/\00022222\00 -0.0531372 22222220//0\00222222\0 0.0522513 22222222000/00222222\0 -0.0507257 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00384185 -0.00779068 0.96717174 Singles 0.09489214 -0.21025431 -0.45621982 Pairs 0.15803201 -0.68900155 -1.49502836 Total 1.25676600 -0.90704654 -0.98407644 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.55354339 Nuclear energy 212.10772655 Kinetic energy 279.70239127 One electron energy -796.15067494 Two electron energy 304.50532856 Virial quotient -0.99941090 Correlation energy -0.98407644 !RSPT2 STATE 2.3 Energy -279.537619825741 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.45153293 Dipole moment /Debye 0.00000000 0.00000000 1.14760705 !RSPT expec <2.3|H|2.3> -279.333748931205 Correlation energy -0.98053578 !RSPT3 STATE 2.3 Energy -279.534079168601 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 225925.32 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 0.03 REAL TIME * 226313.91 SEC DISK USED * 8.68 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -278.52291548 2 -278.55354339 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -24.87679429 Zeroth-order total energy: -148.56893346 First-order energy: -129.95398202 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 47.76 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 3 1.08855319 -0.02656596 -278.54948144 -0.02656596 -0.87454233 0.89D-01 0.15D+00 2410.63 2 1 3 1.24212036 -0.96427917 -279.48719465 -0.93771321 -0.00127642 0.20D-03 0.26D-03 2850.95 3 1 3 1.24676204 -0.96702003 -279.48993551 -0.00274086 -0.00081874 0.58D-05 0.14D-05 3295.10 4 1 3 1.24704245 -0.96712203 -279.49003750 -0.00010199 0.00000172 0.69D-07 0.12D-06 3737.24 5 1 3 1.24705350 -0.96712582 -279.49004130 -0.00000380 -0.00001393 0.67D-08 0.21D-08 4177.65 6 1 3 1.24705658 -0.96712676 -279.49004224 -0.00000094 -0.00000029 0.19D-09 0.25D-09 4612.93 7 1 3 1.24705704 -0.96712690 -279.49004238 -0.00000014 -0.00000037 0.23D-10 0.91D-11 5063.77 Energies without level shift correction: 7 1 3 1.24705704 -0.89300979 -279.41592527 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01008794 0.00478881 Space S -0.21647953 0.09010144 Space P -0.66644232 0.15216679 ===================================== Analysis of CPU times by interactions ===================================== I S P I 46.0% S 6.2% 4.0% P 0.0% 42.0% 0.0% Initialization: 1.1% Other: 0.7% Total CPU: 5063.8 seconds ===================================== gnormi= 1.00478881 gnorms= 0.09010144 gnormp= 0.15216679 gnorm= 1.24705704 ecorri= -0.01008794 ecorrs= -0.21647953 ecorrp= -0.66644232 ecorr= -0.96712690 Reference coefficients greater than 0.0500000 ============================================= 2222222220/00022222\00 0.7992354 2222222/200000222222\0 0.3049280 22222222/0000022222\20 -0.2044268 22222222200/0022222\00 0.1950329 222222222/0000222220\0 -0.1713779 2222222/2/\00022222\00 0.1048520 2222222/\0/000222222\0 -0.0947478 2222222202/00022222\00 -0.0936802 22222222/0/\0022222\00 0.0865106 22222222/00000222222\0 0.0819448 222222222/000022222\00 -0.0819443 222222202/0000222222\0 0.0781735 2222222/\//\0022222\00 -0.0732244 2222222220/000222220\0 -0.0697321 22222222/0020022222\00 0.0665379 2222222/2/0\0022222\00 0.0631860 22222222//\000222220\0 0.0581538 222222220/0000222222\0 0.0577065 2222222/\/000022222\20 0.0505280 RESULTS FOR STATE 3.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00478881 -0.01008794 0.94527641 Singles 0.09010144 -0.21647951 -0.46889333 Pairs 0.15216679 -0.66644228 -1.44350998 Total 1.24705704 -0.89300972 -0.96712690 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.52291548 Nuclear energy 212.10772655 Kinetic energy 279.06367759 One electron energy -792.71574174 Two electron energy 301.11797281 Virial quotient -1.00152784 Correlation energy -0.96712690 !RSPT2 STATE 3.3 Energy -279.490042380208 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.10734462 Dipole moment /Debye 0.00000000 0.00000000 0.27282495 !RSPT expec <3.3|H|3.3> -279.304898799425 Correlation energy -0.97517787 !RSPT3 STATE 3.3 Energy -279.498093346784 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 256838.43 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 37.73 REAL TIME * 257278.09 SEC DISK USED * 8.68 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -278.50245040 2 -278.55354339 3 -278.52291548 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -22.24922266 Zeroth-order total energy: -145.94136183 First-order energy: -132.56108857 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.26 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 4 1.13416339 -0.04024902 -278.54269941 -0.04024902 -0.95844830 0.13D+00 0.16D+00 2442.35 2 1 4 1.29653038 -1.04787010 -279.55032050 -1.00762109 0.00233873 0.26D-03 0.39D-03 2915.58 3 1 4 1.29502893 -1.04907986 -279.55153026 -0.00120976 -0.00132113 0.13D-04 0.28D-05 3385.69 4 1 4 1.29515739 -1.04915190 -279.55160229 -0.00007204 0.00006319 0.13D-06 0.36D-06 3827.40 5 1 4 1.29516193 -1.04915435 -279.55160475 -0.00000246 -0.00002826 0.21D-07 0.47D-08 4303.24 6 1 4 1.29516454 -1.04915519 -279.55160558 -0.00000083 0.00000165 0.35D-09 0.97D-09 4776.25 7 1 4 1.29516508 -1.04915535 -279.55160574 -0.00000016 -0.00000094 0.81D-10 0.21D-10 5245.74 Energies without level shift correction: 7 1 4 1.29516508 -0.96060582 -279.46305622 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00945672 0.00465466 Space S -0.25966402 0.13187855 Space P -0.69148509 0.15863187 ===================================== Analysis of CPU times by interactions ===================================== I S P I 44.9% S 6.0% 3.9% P 0.0% 43.3% 0.0% Initialization: 1.1% Other: 0.7% Total CPU: 5245.7 seconds ===================================== gnormi= 1.00465466 gnorms= 0.13187855 gnormp= 0.15863187 gnorm= 1.29516508 ecorri= -0.00945672 ecorrs= -0.25966402 ecorrp= -0.69148509 ecorr= -1.04915535 Reference coefficients greater than 0.0500000 ============================================= 22222222/00000222222\0 -0.5520463 222222222/000022222\00 0.5520461 2222222220/00022222\00 0.3296155 2222222/200000222222\0 -0.2844610 222222220/0000222222\0 -0.1331868 22222222200/0022222\00 -0.1307813 22222222/0000022222\20 0.1179904 22222222000/00222222\0 -0.1008852 2222222/22000022222\00 0.1004742 22222222/2000022222\00 -0.0991342 222222220/000022222\20 -0.0978806 22222222/20000222220\0 0.0978804 222222222/0000222220\0 0.0839386 2222222/20000022222\20 0.0797730 2222222/\00/00222222\0 0.0779066 2222222/2/0\0022222\00 -0.0749058 222222222000/022222\00 -0.0697707 22222222/\0/0022222\00 -0.0634932 222222202/0000222222\0 -0.0610479 2222222/2/\00022222\00 0.0517048 RESULTS FOR STATE 4.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00465466 -0.00945672 1.02849850 Singles 0.13187855 -0.25966403 -0.56720018 Pairs 0.15863187 -0.69148513 -1.51045367 Total 1.29516508 -0.96060587 -1.04915535 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.50245040 Nuclear energy 212.10772655 Kinetic energy 279.39367314 One electron energy -795.92611417 Two electron energy 304.26678187 Virial quotient -1.00056527 Correlation energy -1.04915535 !RSPT2 STATE 4.3 Energy -279.551605743633 Properties without orbital relaxation: !RSPT2 STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.20600479 Dipole moment /Debye 0.00000000 0.00000000 -0.52357766 !RSPT expec <4.3|H|4.3> -279.296578487940 Correlation energy -1.02852708 !RSPT3 STATE 4.3 Energy -279.530977479528 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI CPU TIMES * 288133.44 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 13.31 REAL TIME * 288625.39 SEC DISK USED * 8.68 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: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-05 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -14.69437338 Zeroth-order total energy: -138.38651255 First-order energy: -140.48713442 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 49.76 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 1.07514051 -0.02254215 -278.89618912 -0.02254215 -0.89781467 0.75D-01 0.16D+00 559.41 2 1 1 1.23284844 -0.95972836 -279.83337533 -0.93718621 0.00437535 0.20D-03 0.37D-03 1080.02 3 1 1 1.22852704 -0.96005668 -279.83370364 -0.00032832 -0.00118435 0.94D-05 0.29D-05 1626.79 4 1 1 1.22871610 -0.96014382 -279.83379079 -0.00008714 0.00008973 0.10D-06 0.24D-06 2173.87 5 1 1 1.22870882 -0.96014251 -279.83378948 0.00000131 -0.00002524 0.10D-07 0.34D-08 2717.92 6 1 1 1.22871074 -0.96014311 -279.83379008 -0.00000061 0.00000252 0.17D-09 0.34D-09 3261.92 7 1 1 1.22871073 -0.96014311 -279.83379008 0.00000001 -0.00000074 0.17D-10 0.67D-11 3809.43 Energies without level shift correction: 7 1 1 1.22871073 -0.89152989 -279.76517686 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00758329 0.00324910 Space S -0.20063226 0.07193205 Space P -0.68331435 0.15352958 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.5% S 8.9% 5.7% P 0.0% 70.4% 0.0% Initialization: 1.5% Other: 1.0% Total CPU: 3809.4 seconds ===================================== gnormi= 1.00324910 gnorms= 0.07193205 gnormp= 0.15352958 gnorm= 1.22871073 ecorri= -0.00758329 ecorrs= -0.20063226 ecorrp= -0.68331435 ecorr= -0.96014311 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222200 0.9382940 22222222//000022222\\0 0.1457444 2222222220000022222020 -0.1249125 2222222202000022222200 -0.1249117 2222222/200/0022222\\0 0.1027762 2222222/\/0\0022222200 0.1015381 22222222/\000022222/\0 -0.0707636 2222222220000022222/\0 0.0589897 22222222/\000022222200 -0.0589895 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 0.00324910 -0.00758329 0.94380941 Singles 0.07193205 -0.20063229 -0.43214635 Pairs 0.15352958 -0.68331442 -1.47180616 Total 1.22871073 -0.89153000 -0.96014311 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87364697 Nuclear energy 212.10772655 Kinetic energy 279.20085764 One electron energy -797.37059419 Two electron energy 305.42907756 Virial quotient -1.00226694 Correlation energy -0.96014311 !RSPT2 STATE 1.1 Energy -279.833790078283 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000047 Dipole moment /Debye 0.00000000 0.00000000 0.00000120 !RSPT expec <1.1|H|1.1> -279.672875810461 Correlation energy -0.98202113 !RSPT3 STATE 1.1 Energy -279.855668102759 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 319712.28 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 30849.97 REAL TIME * 320263.40 SEC DISK USED * 8.68 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.57342258 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -14.79182255 Zeroth-order total energy: -138.48396171 First-order energy: -140.08946087 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 53.82 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 2 1.08389308 -0.02516792 -278.59859050 -0.02516792 -0.91730464 0.84D-01 0.16D+00 2142.95 2 1 2 1.24436696 -0.98709629 -279.56051887 -0.96192837 0.00301305 0.19D-03 0.41D-03 2649.01 3 1 2 1.24147263 -0.98795816 -279.56138074 -0.00086187 -0.00135733 0.12D-04 0.29D-05 3168.95 4 1 2 1.24162234 -0.98803946 -279.56146204 -0.00008130 0.00007696 0.11D-06 0.35D-06 3676.59 5 1 2 1.24161999 -0.98803988 -279.56146246 -0.00000041 -0.00003055 0.16D-07 0.37D-08 4207.93 6 1 2 1.24162271 -0.98804073 -279.56146331 -0.00000086 0.00000208 0.19D-09 0.61D-09 4779.61 Energies without level shift correction: 6 1 2 1.24162271 -0.91555392 -279.48897650 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00870271 0.00385096 Space S -0.21722159 0.08188559 Space P -0.68962962 0.15588616 ===================================== Analysis of CPU times by interactions ===================================== I S P I 43.0% S 6.1% 3.8% P 0.0% 45.1% 0.0% Initialization: 1.3% Other: 0.8% Total CPU: 4779.6 seconds ===================================== gnormi= 1.00385096 gnorms= 0.08188559 gnormp= 0.15588616 gnorm= 1.24162271 ecorri= -0.00870271 ecorrs= -0.21722159 ecorrp= -0.68962962 ecorr= -0.98804073 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222/\0 0.6367165 22222222/\000022222200 -0.6366792 22222222//000022222\\0 0.1669704 2222222220000022222200 -0.1654528 2222222220000022222020 -0.1365277 2222222202000022222200 -0.1364934 2222222/200/0022222\\0 0.0865908 2222222/2/000022222\\0 -0.0839325 2222222/\/0\0022222200 0.0704388 2222222/\0000022222220 -0.0685361 2222222/\2000022222200 0.0685328 22222222/\000022222/\0 -0.0668602 2222222/\/0\0022222/\0 0.0547331 2222222202000022222/\0 -0.0527146 22222222/\000022222020 0.0527128 2222222//\0\0022222200 0.0511742 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00385096 -0.00870270 0.96925605 Singles 0.08188559 -0.21722137 -0.46883896 Pairs 0.15588616 -0.68962870 -1.48845783 Total 1.24162271 -0.91555277 -0.98804073 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.57342258 Nuclear energy 212.10772655 Kinetic energy 279.42388814 One electron energy -796.66685971 Two electron energy 304.99766984 Virial quotient -1.00049235 Correlation energy -0.98804073 !RSPT2 STATE 2.1 Energy -279.561463314700 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00005541 Dipole moment /Debye 0.00000000 0.00000000 0.00014083 !RSPT expec <2.1|H|2.1> -279.384996942368 Correlation energy -1.00766863 !RSPT3 STATE 2.1 Energy -279.581091210254 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 353671.30 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 32327.18 REAL TIME * 354331.78 SEC DISK USED * 8.68 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -278.55354339 2 -278.57342258 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.29D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -14.98260373 Zeroth-order total energy: -138.67474290 First-order energy: -139.87880049 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.78 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 3 1.07542319 -0.02262696 -278.57617034 -0.02262696 -0.88685969 0.75D-01 0.16D+00 2992.42 2 1 3 1.23455585 -0.95530271 -279.50884610 -0.93267575 0.00189899 0.22D-03 0.35D-03 3460.89 3 1 3 1.23235759 -0.95622480 -279.50976819 -0.00092209 -0.00117921 0.10D-04 0.27D-05 3940.35 4 1 3 1.23253630 -0.95630890 -279.50985229 -0.00008410 0.00006007 0.11D-06 0.27D-06 4431.42 5 1 3 1.23252968 -0.95630781 -279.50985120 0.00000108 -0.00002510 0.13D-07 0.33D-08 4877.29 6 1 3 1.23253247 -0.95630869 -279.50985207 -0.00000087 0.00000159 0.19D-09 0.48D-09 5317.99 7 1 3 1.23253246 -0.95630868 -279.50985207 0.00000000 -0.00000076 0.30D-10 0.85D-11 5780.86 Energies without level shift correction: 7 1 3 1.23253246 -0.88654895 -279.44009233 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00726152 0.00323385 Space S -0.19485618 0.07426222 Space P -0.68443124 0.15503639 ===================================== Analysis of CPU times by interactions ===================================== I S P I 50.3% S 5.8% 3.6% P 0.0% 38.6% 0.0% Initialization: 1.0% Other: 0.6% Total CPU: 5780.9 seconds ===================================== gnormi= 1.00323385 gnorms= 0.07426222 gnormp= 0.15503639 gnorm= 1.23253246 ecorri= -0.00726152 ecorrs= -0.19485618 ecorrp= -0.68443124 ecorr= -0.95630868 Reference coefficients greater than 0.0500000 ============================================= 2222222/2\000022222200 0.4185986 2222222202000022222200 0.3637926 22222222/0\00022222200 0.3494577 2222222220000022222/\0 0.3266616 22222222/\000022222200 0.3266614 22222222/00\0022222200 -0.2774858 22222222//000022222\\0 0.2145314 2222222222000022222000 -0.1352906 22222222/\000022222/\0 0.1238611 2222222220000022222020 -0.1160722 2222222200000022222220 -0.1124300 2222222/200\0022222/\0 -0.0963462 2222222/2\000022222/\0 0.0917852 2222222//\0\0022222200 -0.0916385 2222222020000022222220 0.0913238 2222222022000022222200 -0.0913237 22222222/00\0022222/\0 -0.0908755 2222222200020022222200 -0.0782746 2222222220020022222000 0.0782742 222222220/0/0022222\\0 -0.0766864 2222222//2000022222\\0 -0.0734077 2222222/0\000022222220 -0.0724166 2222222/\0000022222220 -0.0714003 22222222/20\0022222000 0.0658757 2222222/\2000022222/\0 -0.0634309 222222220/000\22222200 -0.0605415 222222220/0\0022222200 0.0561058 222222220/0\0022222/\0 -0.0559882 22222222/000\022222200 0.0541983 222222202/0/0022222\\0 0.0522509 222222222/0\0022222000 -0.0507274 2222222/20\00022222/\0 0.0500071 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00323385 -0.00726152 0.94064293 Singles 0.07426222 -0.19485620 -0.42037761 Pairs 0.15503639 -0.68443129 -1.47657400 Total 1.23253246 -0.88654901 -0.95630868 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.55354339 Nuclear energy 212.10772655 Kinetic energy 279.71424814 One electron energy -796.19877268 Two electron energy 304.58119406 Virial quotient -0.99926927 Correlation energy -0.95630868 !RSPT2 STATE 3.1 Energy -279.509852069191 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.42032102 Dipole moment /Debye 0.00000000 0.00000000 -1.06827951 !RSPT expec <3.1|H|3.1> -279.347589395239 Correlation energy -0.97868757 !RSPT3 STATE 3.1 Energy -279.532230957552 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 386988.33 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 33393.97 REAL TIME * 387699.85 SEC DISK USED * 8.68 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -278.52291548 2 -278.57342258 3 -278.55354339 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -17.82152979 Zeroth-order total energy: -141.51366895 First-order energy: -137.00924652 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.86 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 4 1.07559727 -0.02267918 -278.54559466 -0.02267918 -0.86025124 0.76D-01 0.15D+00 4477.99 2 1 4 1.22605590 -0.94459387 -279.46750935 -0.92191469 -0.00101445 0.15D-03 0.24D-03 4983.26 3 1 4 1.23054000 -0.94716482 -279.47008029 -0.00257094 -0.00072557 0.42D-05 0.11D-05 5462.65 4 1 4 1.23079092 -0.94725492 -279.47017039 -0.00009010 0.00000353 0.34D-07 0.81D-07 5936.10 5 1 4 1.23079739 -0.94725720 -279.47017267 -0.00000228 -0.00001157 0.31D-08 0.92D-09 6422.71 6 1 4 1.23079948 -0.94725784 -279.47017331 -0.00000064 -0.00000018 0.51D-10 0.87D-10 6958.97 7 1 4 1.23079966 -0.94725789 -279.47017336 -0.00000005 -0.00000027 0.46D-11 0.19D-11 7490.90 Energies without level shift correction: 7 1 4 1.23079966 -0.87801799 -279.40093347 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00957923 0.00421998 Space S -0.20489460 0.07662685 Space P -0.66354416 0.14995283 ===================================== Analysis of CPU times by interactions ===================================== I S P I 58.6% S 4.5% 2.8% P 0.0% 32.8% 0.0% Initialization: 0.8% Other: 0.5% Total CPU: 7490.9 seconds ===================================== gnormi= 1.00421998 gnorms= 0.07662685 gnormp= 0.14995283 gnorm= 1.23079966 ecorri= -0.00957923 ecorrs= -0.20489460 ecorrp= -0.66354416 ecorr= -0.94725789 Reference coefficients greater than 0.0500000 ============================================= 22222222/0\00022222200 0.7992413 2222222/2\000022222200 -0.3049230 22222222/00\0022222200 0.1950297 2222222202000022222200 -0.1847404 22222222//000022222\\0 -0.1402816 2222222222000022222000 0.1043600 2222222/\/\00022222200 -0.0947490 22222222/0\00022222020 -0.0936809 2222222/20\00022222/\0 0.0868622 2222222220000022222/\0 0.0819349 22222222/\000022222200 0.0819347 22222222/\000022222/\0 -0.0809908 2222222//0\/0022222\\0 0.0721615 2222222200/\0022222200 0.0706360 2222222220/\0022222000 -0.0706357 222222220/\00022222200 0.0697330 2222222/200\0022222/\0 0.0641171 2222222/20/00022222\\0 0.0592568 222222220//00022222\\0 -0.0581539 2222222200000022222220 0.0576228 2222222020000022222220 -0.0552760 2222222022000022222200 0.0552758 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00421998 -0.00957923 0.92658854 Singles 0.07662685 -0.20489458 -0.44210487 Pairs 0.14995283 -0.66354412 -1.43174156 Total 1.23079966 -0.87801794 -0.94725789 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.52291548 Nuclear energy 212.10772655 Kinetic energy 279.00743675 One electron energy -792.60697176 Two electron energy 301.02907185 Virial quotient -1.00165851 Correlation energy -0.94725789 !RSPT2 STATE 4.1 Energy -279.470173364837 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.08967420 Dipole moment /Debye 0.00000000 0.00000000 -0.22791416 !RSPT expec <4.1|H|4.1> -279.313582509750 Correlation energy -0.97315275 !RSPT3 STATE 4.1 Energy -279.496068225301 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 422203.03 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 34598.42 REAL TIME * 422969.48 SEC DISK USED * 8.68 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: 5 Number of reference states: 1 Roots: 5 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1492 conf 2528 CSFs N elec internal: 587400 conf 2624490 CSFs N-1 el internal: 405372 conf 2751540 CSFs N-2 el internal: 134415 conf 1266231 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 5 -278.50245040 2 -278.57342258 3 -278.55354339 4 -278.52291548 1 -278.87364697 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.68D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2751540 Number of internal configurations: 1230006 Number of singly external configurations: 154554254 Number of doubly external configurations: 6092185 Total number of contracted configurations: 161876445 Total number of uncontracted configurations:17447681037 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -15.22509717 Zeroth-order total energy: -138.91723633 First-order energy: -139.58521407 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 48.45 seconds. Energy denominators for pairs finished in 0 passes. Storage:10100123 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 5 1.09745929 -0.02923779 -278.53168819 -0.02923779 -0.92976145 0.97D-01 0.16D+00 3957.01 2 1 5 1.25732468 -1.00766405 -279.51011445 -0.97842626 0.00191398 0.20D-03 0.32D-03 4420.63 3 1 5 1.25569912 -1.00865796 -279.51110836 -0.00099391 -0.00116201 0.88D-05 0.22D-05 4887.69 4 1 5 1.25582439 -1.00872272 -279.51117312 -0.00006477 0.00005209 0.80D-07 0.22D-06 5366.42 5 1 5 1.25582206 -1.00872278 -279.51117318 -0.00000006 -0.00002258 0.96D-08 0.24D-08 5844.73 6 1 5 1.25582430 -1.00872348 -279.51117389 -0.00000070 0.00000125 0.13D-09 0.32D-09 6306.57 Energies without level shift correction: 6 1 5 1.25582430 -0.93197619 -279.43442660 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00879728 0.00390180 Space S -0.23615635 0.09620083 Space P -0.68702256 0.15572168 ===================================== Analysis of CPU times by interactions ===================================== I S P I 61.4% S 4.4% 2.7% P 0.0% 30.0% 0.0% Initialization: 0.9% Other: 0.5% Total CPU: 6306.6 seconds ===================================== gnormi= 1.00390180 gnorms= 0.09620083 gnormp= 0.15572168 gnorm= 1.25582430 ecorri= -0.00879728 ecorrs= -0.23615635 ecorrp= -0.68702256 ecorr= -1.00872348 Reference coefficients greater than 0.0500000 ============================================= 2222222220000022222/\0 0.5520463 22222222/\000022222200 0.5520462 22222222/0\00022222200 -0.3296155 2222222/2\000022222200 -0.2844589 22222222//000022222\\0 -0.1329591 22222222/00\0022222200 0.1307822 222222222/0\0022222000 -0.1008844 2222222222000022222000 0.1008467 2222222/\0000022222220 -0.1004738 22222222/\000022222020 -0.0978814 2222222202000022222/\0 -0.0978799 2222222220000022222020 -0.0875101 2222222/\2000022222200 -0.0797757 2222222/\/0\0022222200 -0.0779059 22222222/\000022222/\0 -0.0767671 22222222/000\022222200 0.0697717 2222222202000022222200 -0.0660201 22222222/00\0022222/\0 -0.0634931 2222222/200/0022222\\0 0.0600315 2222222200000022222220 0.0526900 2222222/200\0022222/\0 0.0518355 RESULTS FOR STATE 5.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00390180 -0.00879728 0.98967917 Singles 0.09620083 -0.23615618 -0.51120698 Pairs 0.15572168 -0.68702195 -1.48719568 Total 1.25582430 -0.93197540 -1.00872348 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.50245040 Nuclear energy 212.10772655 Kinetic energy 279.41138397 One electron energy -796.01545182 Two electron energy 304.39655138 Virial quotient -1.00035714 Correlation energy -1.00872348 !RSPT2 STATE 5.1 Energy -279.511173885514 Properties without orbital relaxation: !RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 0.17284685 Dipole moment /Debye 0.00000000 0.00000000 0.43930411 !RSPT expec <5.1|H|5.1> -279.318168920853 Correlation energy -1.02439879 !RSPT3 STATE 5.1 Energy -279.526849189693 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 456254.70 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 34490.25 REAL TIME * 457070.54 SEC DISK USED * 8.68 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.58D-02 FXMAX= 0.97D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -14.47605924 Zeroth-order total energy: -138.16819840 First-order energy: -140.50404522 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 51.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 1.07104811 -0.02131443 -278.69355806 -0.02131443 -0.88718710 0.71D-01 0.16D+00 617.89 2 1 1 1.23082482 -0.94945162 -279.62169525 -0.92813719 0.00393689 0.20D-03 0.36D-03 1136.20 3 1 1 1.22685398 -0.94983867 -279.62208229 -0.00038705 -0.00114027 0.10D-04 0.32D-05 1633.06 4 1 1 1.22705233 -0.94992993 -279.62217356 -0.00009127 0.00008533 0.12D-06 0.29D-06 2080.50 5 1 1 1.22704145 -0.94992763 -279.62217126 0.00000230 -0.00002590 0.14D-07 0.41D-08 2510.91 6 1 1 1.22704414 -0.94992848 -279.62217211 -0.00000085 0.00000247 0.22D-09 0.50D-09 2947.77 7 1 1 1.22704403 -0.94992845 -279.62217207 0.00000003 -0.00000081 0.30D-10 0.91D-11 3394.33 Energies without level shift correction: 7 1 1 1.22704403 -0.88181524 -279.55405886 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00720491 0.00318017 Space S -0.18686559 0.06813705 Space P -0.68774474 0.15572681 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.7% S 9.3% 6.0% P 0.0% 66.3% 0.0% Initialization: 1.7% Other: 1.0% Total CPU: 3394.3 seconds ===================================== gnormi= 1.00318017 gnorms= 0.06813705 gnormp= 0.15572681 gnorm= 1.22704403 ecorri= -0.00720491 ecorrs= -0.18686559 ecorrp= -0.68774474 ecorr= -0.94992845 Reference coefficients greater than 0.0500000 ============================================= 222222222/000022222\00 0.6270892 22222222/00000222222\0 0.6270889 2222222/\/0000222222\0 -0.2059897 22222222//0\0022222\00 0.1659213 2222222/20000022222\20 -0.1456568 2222222/22000022222\00 0.1456567 22222222200/00222220\0 -0.1354744 22222222000/00222222\0 0.1354742 22222222/\0/0022222\00 -0.0957949 222222202/000022222\20 -0.0717567 22222220/20000222222\0 -0.0717565 222222220/020022222\00 -0.0680079 22222222/00200222220\0 -0.0680078 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 0.00318017 -0.00720491 0.93440570 Singles 0.06813705 -0.18686563 -0.40259898 Pairs 0.15572681 -0.68774481 -1.48173517 Total 1.22704403 -0.88181535 -0.94992845 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67224363 Nuclear energy 212.10772655 Kinetic energy 279.67418882 One electron energy -797.03963352 Two electron energy 305.30973489 Virial quotient -0.99981401 Correlation energy -0.94992845 !RSPT2 STATE 1.3 Energy -279.622172071015 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000006 Dipole moment /Debye 0.00000000 0.00000000 0.00000016 !RSPT expec <1.3|H|1.3> -279.464794459581 Correlation energy -0.97249488 !RSPT3 STATE 1.3 Energy -279.644738502500 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 485526.98 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 28967.61 REAL TIME * 486393.46 SEC DISK USED * 8.68 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.55354339 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -14.98256672 Zeroth-order total energy: -138.67470588 First-order energy: -139.87883750 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 46.83 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 2 1.07542297 -0.02262689 -278.57617028 -0.02262689 -0.88684520 0.75D-01 0.16D+00 1598.89 2 1 2 1.23452854 -0.95527595 -279.50881934 -0.93264906 0.00189620 0.21D-03 0.35D-03 2059.29 3 1 2 1.23232191 -0.95618976 -279.50973315 -0.00091381 -0.00117010 0.10D-04 0.27D-05 2522.32 4 1 2 1.23250249 -0.95627435 -279.50981774 -0.00008459 0.00006096 0.10D-06 0.27D-06 2988.28 5 1 2 1.23249530 -0.95627310 -279.50981649 0.00000125 -0.00002503 0.13D-07 0.34D-08 3465.44 6 1 2 1.23249806 -0.95627397 -279.50981736 -0.00000087 0.00000164 0.19D-09 0.50D-09 3891.18 7 1 2 1.23249805 -0.95627396 -279.50981735 0.00000001 -0.00000076 0.31D-10 0.87D-11 4337.74 Energies without level shift correction: 7 1 2 1.23249805 -0.88652455 -279.44006794 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00726012 0.00323179 Space S -0.19484328 0.07424270 Space P -0.68442115 0.15502355 ===================================== Analysis of CPU times by interactions ===================================== I S P I 35.0% S 7.2% 4.7% P 0.0% 51.0% 0.0% Initialization: 1.2% Other: 0.8% Total CPU: 4337.7 seconds ===================================== gnormi= 1.00323179 gnorms= 0.07424270 gnormp= 0.15502355 gnorm= 1.23249805 ecorri= -0.00726012 ecorrs= -0.19484328 ecorrp= -0.68442115 ecorr= -0.95627396 Reference coefficients greater than 0.0500000 ============================================= 2222222/200000222222\0 0.4186038 22222222/0000022222\20 -0.3529092 2222222220/00022222\00 -0.3494488 222222222/0000222220\0 -0.3367426 22222222/00000222222\0 -0.3266573 222222222/000022222\00 0.3266567 22222222200/0022222\00 0.2774907 222222202/0000222222\0 0.1291528 22222222/0020022222\00 0.1106982 2222222/\/000022222\20 0.0952896 2222222//00\00222222\0 -0.0916395 22222222/\0/0022222\00 -0.0908759 22222222//0\00222220\0 -0.0766869 2222222/2/0\0022222\00 0.0752393 2222222//\0000222222\0 -0.0741801 2222222/220000222220\0 -0.0724177 2222222/22000022222\00 0.0713993 22222222000/0022222\20 -0.0658770 2222222/2\0/0022222\00 0.0623763 22222222/0/\0022222\00 -0.0609434 22222222200/00222220\0 0.0561056 22222222/\0/00222220\0 0.0559891 2222222/\/0000222222\0 0.0550870 222222222/00002222200\ 0.0541969 222222222000/022222\00 -0.0541960 2222222/2/\00022222\00 -0.0531372 22222220//0\00222222\0 0.0522513 22222222000/00222222\0 -0.0507257 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00323179 -0.00726012 0.94061139 Singles 0.07424270 -0.19484330 -0.42034610 Pairs 0.15502355 -0.68442120 -1.47653925 Total 1.23249805 -0.88652462 -0.95627396 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.55354339 Nuclear energy 212.10772655 Kinetic energy 279.71426923 One electron energy -796.19880926 Two electron energy 304.58126535 Virial quotient -0.99926907 Correlation energy -0.95627396 !RSPT2 STATE 2.3 Energy -279.509817350284 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.42443623 Dipole moment /Debye 0.00000000 0.00000000 1.07873864 !RSPT expec <2.3|H|2.3> -279.347629848695 Correlation energy -0.97871010 !RSPT3 STATE 2.3 Energy -279.532253491984 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 516125.23 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 31246.67 REAL TIME * 517044.43 SEC DISK USED * 8.68 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -278.52291548 2 -278.55354339 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -17.82148328 Zeroth-order total energy: -141.51362244 First-order energy: -137.00929304 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.74 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 3 1.07559737 -0.02267921 -278.54559469 -0.02267921 -0.86025173 0.76D-01 0.15D+00 2457.53 2 1 3 1.22606054 -0.94459511 -279.46751059 -0.92191590 -0.00101534 0.15D-03 0.24D-03 2947.14 3 1 3 1.23055131 -0.94717825 -279.47009372 -0.00258313 -0.00073292 0.43D-05 0.11D-05 3437.82 4 1 3 1.23080408 -0.94726898 -279.47018446 -0.00009073 0.00000354 0.34D-07 0.81D-07 3922.35 5 1 3 1.23081055 -0.94727126 -279.47018674 -0.00000228 -0.00001164 0.31D-08 0.93D-09 4396.21 6 1 3 1.23081264 -0.94727190 -279.47018738 -0.00000064 -0.00000018 0.51D-10 0.88D-10 4828.18 7 1 3 1.23081281 -0.94727195 -279.47018743 -0.00000005 -0.00000027 0.46D-11 0.19D-11 5297.97 Energies without level shift correction: 7 1 3 1.23081281 -0.87802810 -279.40094358 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00957937 0.00422039 Space S -0.20490159 0.07663769 Space P -0.66354715 0.14995473 ===================================== Analysis of CPU times by interactions ===================================== I S P I 44.7% S 6.0% 3.9% P 0.0% 43.5% 0.0% Initialization: 1.1% Other: 0.7% Total CPU: 5298.0 seconds ===================================== gnormi= 1.00422039 gnorms= 0.07663769 gnormp= 0.14995473 gnorm= 1.23081281 ecorri= -0.00957937 ecorrs= -0.20490159 ecorrp= -0.66354715 ecorr= -0.94727195 Reference coefficients greater than 0.0500000 ============================================= 2222222220/00022222\00 0.7992354 2222222/200000222222\0 0.3049280 22222222/0000022222\20 -0.2044268 22222222200/0022222\00 0.1950329 222222222/0000222220\0 -0.1713779 2222222/2/\00022222\00 0.1048520 2222222/\0/000222222\0 -0.0947478 2222222202/00022222\00 -0.0936802 22222222/0/\0022222\00 0.0865106 22222222/00000222222\0 0.0819448 222222222/000022222\00 -0.0819443 222222202/0000222222\0 0.0781735 2222222/\//\0022222\00 -0.0732244 2222222220/000222220\0 -0.0697321 22222222/0020022222\00 0.0665379 2222222/2/0\0022222\00 0.0631860 22222222//\000222220\0 0.0581538 222222220/0000222222\0 0.0577065 2222222/\/000022222\20 0.0505280 RESULTS FOR STATE 3.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00422039 -0.00957937 0.92660224 Singles 0.07663769 -0.20490157 -0.44212143 Pairs 0.14995473 -0.66354711 -1.43175276 Total 1.23081281 -0.87802806 -0.94727195 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.52291548 Nuclear energy 212.10772655 Kinetic energy 279.00748762 One electron energy -792.60709496 Two electron energy 301.02918098 Virial quotient -1.00165838 Correlation energy -0.94727195 !RSPT2 STATE 3.3 Energy -279.470187428098 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.09000990 Dipole moment /Debye 0.00000000 0.00000000 0.22876737 !RSPT expec <3.3|H|3.3> -279.313571219861 Correlation energy -0.97314925 !RSPT3 STATE 3.3 Energy -279.496064730849 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 547330.88 31205.64 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 30913.11 REAL TIME * 548336.86 SEC DISK USED * 8.68 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 1358 conf 2422 CSFs N elec internal: 559554 conf 2547462 CSFs N-1 el internal: 374718 conf 2612772 CSFs N-2 el internal: 123963 conf 1260711 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: 10 ( 0 7 0 3 ) Number of external orbitals: 317 ( 114 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -278.50245040 2 -278.55354339 3 -278.52291548 1 -278.67224363 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.47D-04 Number of N-2 electron functions: 484 Number of N-1 electron functions: 2612772 Number of internal configurations: 1190434 Number of singly external configurations: 147128742 Number of doubly external configurations: 6092185 Total number of contracted configurations: 154411361 Total number of uncontracted configurations:17362930644 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.72D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79986572 Zeroth-order valence energy: -15.22509628 Zeroth-order total energy: -138.91723545 First-order energy: -139.58521495 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 52.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9667081 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 4 1.09745889 -0.02923767 -278.53168806 -0.02923767 -0.92976558 0.97D-01 0.16D+00 2395.52 2 1 4 1.25729486 -1.00764937 -279.51009977 -0.97841170 0.00191619 0.17D-03 0.32D-03 2877.54 3 1 4 1.25561190 -1.00857421 -279.51102460 -0.00092484 -0.00111311 0.86D-05 0.21D-05 3314.41 4 1 4 1.25573464 -1.00863755 -279.51108794 -0.00006334 0.00005143 0.73D-07 0.21D-06 3723.27 5 1 4 1.25573195 -1.00863747 -279.51108787 0.00000007 -0.00002193 0.92D-08 0.22D-08 4203.51 6 1 4 1.25573419 -1.00863818 -279.51108857 -0.00000070 0.00000121 0.12D-09 0.31D-09 4681.53 Energies without level shift correction: 6 1 4 1.25573419 -0.93191792 -279.43436831 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00879512 0.00389862 Space S -0.23610504 0.09611876 Space P -0.68701776 0.15571682 ===================================== Analysis of CPU times by interactions ===================================== I S P I 49.3% S 5.7% 3.6% P 0.0% 39.4% 0.0% Initialization: 1.3% Other: 0.7% Total CPU: 4681.5 seconds ===================================== gnormi= 1.00389862 gnorms= 0.09611876 gnormp= 0.15571682 gnorm= 1.25573419 ecorri= -0.00879512 ecorrs= -0.23610504 ecorrp= -0.68701776 ecorr= -1.00863818 Reference coefficients greater than 0.0500000 ============================================= 22222222/00000222222\0 -0.5520463 222222222/000022222\00 0.5520461 2222222220/00022222\00 0.3296155 2222222/200000222222\0 -0.2844610 222222220/0000222222\0 -0.1331868 22222222200/0022222\00 -0.1307813 22222222/0000022222\20 0.1179904 22222222000/00222222\0 -0.1008852 2222222/22000022222\00 0.1004742 22222222/2000022222\00 -0.0991342 222222220/000022222\20 -0.0978806 22222222/20000222220\0 0.0978804 222222222/0000222220\0 0.0839386 2222222/20000022222\20 0.0797730 2222222/\00/00222222\0 0.0779066 2222222/2/0\0022222\00 -0.0749058 222222222000/022222\00 -0.0697707 22222222/\0/0022222\00 -0.0634932 222222202/0000222222\0 -0.0610479 2222222/2/\00022222\00 0.0517048 RESULTS FOR STATE 4.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00389862 -0.00879511 0.98959900 Singles 0.09611876 -0.23610488 -0.51108467 Pairs 0.15571682 -0.68701715 -1.48715251 Total 1.25573419 -0.93191715 -1.00863818 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.50245040 Nuclear energy 212.10772655 Kinetic energy 279.41156363 One electron energy -796.01598170 Two electron energy 304.39716657 Virial quotient -1.00035619 Correlation energy -1.00863818 !RSPT2 STATE 4.3 Energy -279.511088572325 Properties without orbital relaxation: !RSPT2 STATE 4.3 Dipole moment 0.00000000 0.00000000 -0.17309886 Dipole moment /Debye 0.00000000 0.00000000 -0.43994459 !RSPT expec <4.3|H|4.3> -279.318251984418 Correlation energy -1.02442960 !RSPT3 STATE 4.3 Energy -279.526879998842 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2331.33 500 700 610 900 950 970 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 17 50.05 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF 2143 2144 2145 2146 2147 2148 2149 MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 577603.23 30272.36 31205.64 30598.25 29272.28 34051.67 35214.70 33317.03 33959.01 31578.84 31295.00 REAL TIME * 578654.49 SEC DISK USED * 8.68 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.526879998842 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -279.52688000 -279.49606473 -279.53225349 -279.64473850 -279.52684919 -279.49606823 -279.53223096 -279.58109121 ********************************************************************************************************************************** Molpro calculation terminated