Working directory : /state/partition3/1196699/molpro.cLSPpKZmVH/ Global scratch directory : /state/partition3/1196699/molpro.cLSPpKZmVH/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition3/1196699/molpro.cLSPpKZmVH/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,triazine, CASPT3(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E''(n,pi*) ca memory,2000,m file,2,triaz_sa5cas9_avtz_es.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,11,4,7,2 closed,9,0,6,0 wf,42,1,0 wf,42,2,0 state,2 wf,42,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3 wf,42,2,0 state,1,2} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3 wf,42,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 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(12,9)/aug-cc-pVTZ 1A1',1A1''(n,pi*),1A2''(n,pi*),1E'' 64 bit serial version DATE: 27-Jan-22 TIME: 14:09:38 ********************************************************************************************************************************** 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_sa5cas9_avtz_es.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ(1:5) = 0.00000003 0.00000059 -0.03402602 0.03402623 -0.00000013 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:5) = -278.86337107 -278.67506533 -278.66071831 -278.66071831 -278.64724761 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:5) = 0.00000002 0.00000002 0.00000002 0.00000002 0.00000002 _DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:5) = -0.00000006 -0.00000006 -0.00000006 -0.00000006 -0.00000006 _TRDMX(1:10) = -0.50624454 0.00000017 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.75504124 -0.03402520 -0.00000000 0.00000052 0.38700846 -0.00000000 _TRDMZ(1:10) = -0.00000000 -0.00000000 0.75504103 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 0.38700833 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.01 REAL TIME * 0.19 SEC DISK USED * 31.73 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.91 SEC, REAL TIME: 12.37 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 6.26 SEC, REAL TIME: 8.29 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 40.27 40.13 0.01 REAL TIME * 48.44 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 15 ( 9 0 6 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) State symmetry 1 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 620 (1760 determinants, 7056 intermediate states) State symmetry 3 Number of active electrons: 12 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 608 (1736 determinants, 7056 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.20000 Weight factors for state symmetry 2: 0.20000 0.20000 Weight factors for state symmetry 3: 0.20000 0.20000 Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual ) Total number of variables: 11088 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 11 65 0 -278.70142413 -278.70142413 -0.00000000 0.00004171 0.00000001 0.00000003 0.27E-07 6.23 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.92E-08) Final energy: -278.70142413 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57682 6 1 s 0.81544 2.1 2.00000 0.00000 4 1 s 0.81567 6 1 s 0.57699 3.1 2.00000 0.00000 1 1 s -0.57779 3 1 s 0.81713 4.1 2.00000 0.00000 1 1 s 0.81711 3 1 s 0.57777 5.1 2.00000 0.00000 1 2 s 0.46647 3 2 s 0.32984 4 2 s 0.55485 6 2 s 0.39234 6.1 2.00000 0.00000 1 2 s 0.26778 3 2 s -0.37870 4 2 s -0.45140 6 2 s 0.63837 7.1 2.00000 0.00000 1 2 s -0.38595 1 1 pz -0.29231 3 2 s 0.54581 4 1 pz 0.41928 6 2 s 0.27100 9 1 s 0.30021 8.1 2.00000 0.00000 1 2 s -0.32646 1 1 py 0.43041 3 1 pz -0.35143 7 1 s -0.62977 7 3 s 0.30727 9 1 s -0.44532 9.1 2.00000 0.00000 1 1 pz 0.36949 1 1 py 0.25022 3 1 pz 0.56772 4 1 pz -0.31901 4 1 py -0.29677 7 1 s -0.41822 7 3 s 0.26165 9 1 s 0.59145 9 3 s -0.37003 10.1 1.00000 0.00000 1 2 s 0.27342 4 2 s -0.47776 4 1 pz -0.27227 4 1 py 0.47159 6 2 s -0.33783 6 1 pz 0.38505 11.1 1.00000 0.00000 1 1 pz 0.29187 4 1 pz -0.44510 4 1 py 0.30790 6 1 pz -0.69184 1.2 1.00000 0.00000 1 1 px 0.45107 3 1 px 0.31896 4 1 px 0.49366 6 1 px 0.34907 2.2 1.00000 0.00000 1 1 px 0.29952 3 1 px -0.42359 4 1 px -0.41227 6 1 px 0.58303 3.2 1.00000 0.00000 1 1 px -0.47847 3 1 px 0.67665 4 1 px -0.36554 6 1 px 0.51695 4.2 1.00000 0.00000 1 1 px -0.68848 3 1 px -0.48683 4 1 px 0.80938 6 1 px 0.57232 1.3 2.00000 0.00000 4 1 s 0.99883 2.3 2.00000 0.00000 1 1 s 1.00077 3.3 2.00000 0.00000 1 2 s 0.46381 3 1 py -0.25578 4 2 s 0.78184 4.3 2.00000 0.00000 1 2 s -0.66848 3 1 py -0.30113 4 2 s 0.33190 6 1 py 0.39480 7 1 s 0.36768 5.3 2.00000 0.00000 1 1 py 0.28986 1 1 pz -0.50205 3 1 py -0.40992 4 1 py 0.29551 4 1 pz 0.51184 6 1 py -0.41792 6.3 2.00000 0.00000 1 1 py 0.65841 1 1 pz 0.25022 4 1 pz -0.29677 6 1 py -0.34673 7 1 s 0.72438 7 3 s -0.45319 7.3 1.00000 0.00000 3 1 py -0.28066 4 2 s -0.28183 4 1 py 0.80064 4 1 pz -0.30790 1.4 1.00000 0.00000 1 1 px 0.51879 4 1 px 0.71407 2.4 1.00000 0.00000 1 1 px 0.82873 4 1 px -0.63314 CI Coefficients of symmetry 1 ============================= 22 2200 2 20 0.92902282 22 2200 2 02 -0.13855534 22 2020 2 20 -0.13855534 22 2aa0 2 bb 0.09534047 22 2bb0 2 aa 0.09534047 22 2ab0 2 ab -0.08514585 22 2ba0 2 ba -0.08514585 22 2ba0 2 20 0.06818234 22 2ab0 2 20 -0.06818234 22 2200 2 ab 0.06818233 22 2200 2 ba -0.06818233 22 baab 2 20 -0.06316194 22 abba 2 20 -0.06316194 22 a20a 2 bb 0.06316194 22 b20b 2 aa 0.06316194 Energy: -278.86337107 CI Coefficients of symmetry 2 ============================= 2b 22a0 2 20 -0.43885545 -0.44328966 2a 22b0 2 20 0.43885545 0.44328966 22 2200 a 2b 0.43885549 -0.44328962 22 2200 b 2a -0.43885549 0.44328962 22 2200 a b2 0.10325458 -0.09489717 22 2200 b a2 -0.10325458 0.09489717 2b 2a20 2 20 0.10325456 0.08962930 2a 2b20 2 20 -0.10325456 -0.08962930 22 2ab0 a 2b -0.09236574 0.03008676 22 2ba0 b 2a -0.09236574 0.03008676 2b 22a0 2 ba 0.09236573 0.03008676 2a 22b0 2 ab 0.09236573 0.03008676 2a 22a0 2 bb -0.08681624 0.00667890 2b 22b0 2 aa -0.08681624 0.00667890 22 2aa0 b 2b 0.08681623 0.01194677 22 2bb0 a 2a 0.08681623 0.01194677 2b 220a 2 20 0.00000002 -0.08356374 2a 220b 2 20 -0.00000002 0.08356374 b2 22a0 2 ba -0.00000000 -0.08226239 a2 22b0 2 ab -0.00000000 -0.08226239 b2 220a 2 20 0.07440876 0.00000001 a2 220b 2 20 -0.07440876 -0.00000001 b2 2a20 2 20 -0.03713966 -0.07138373 a2 2b20 2 20 0.03713966 0.07138373 a2 22a0 2 bb -0.03713965 0.07017698 b2 22b0 2 aa -0.03713965 0.07017698 2b 220b 2 aa 0.00801687 -0.06516855 2a 220a 2 bb 0.00801687 -0.06516855 b2 22a0 2 20 0.00000004 0.06187792 a2 22b0 2 20 -0.00000004 -0.06187792 22 2020 a 2b -0.05956635 0.05296139 22 2020 b 2a 0.05956635 -0.05296139 2b 22a0 2 02 0.05956635 0.04793528 2a 22b0 2 02 -0.05956635 -0.04793528 2b 220a 2 ab 0.02417538 0.05319627 2a 220b 2 ba 0.02417538 0.05319627 Energy: -278.67506533 -278.66071831 CI Coefficients of symmetry 4 ============================= 22 22b0 a 20 0.44328962 -0.45169428 22 22a0 b 20 -0.44328962 0.45169428 2a 2200 2 2b -0.44328966 -0.45169425 2b 2200 2 2a 0.44328966 0.45169425 22 220b a 20 -0.08356377 0.00000001 22 220a b 20 0.08356377 -0.00000001 a2 2ab0 2 2b 0.08226239 0.00000000 b2 2ba0 2 2a 0.08226239 0.00000000 2a 2bb0 2 2a -0.07450235 0.04648791 2b 2aa0 2 2b -0.07450235 0.04648791 a2 2200 2 b2 -0.07138372 -0.05747932 b2 2200 2 a2 0.07138372 0.05747932 a2 2bb0 2 2a -0.07017698 0.05747931 b2 2aa0 2 2b -0.07017698 0.05747931 22 22a0 a bb -0.06923449 -0.04648790 22 22b0 b aa -0.06923449 -0.04648790 22 2bba a 20 -0.06516855 0.05598579 22 2aab b 20 -0.06516855 0.05598579 2a 2220 2 b0 -0.06242835 -0.01607630 2b 2220 2 a0 0.06242835 0.01607630 a2 2200 2 2b -0.06187785 0.00000004 b2 2200 2 2a 0.06187785 -0.00000004 22 b220 a 20 0.04904161 -0.06027621 22 a220 b 20 -0.04904161 0.06027621 22 b200 a 22 -0.02602359 0.06027621 22 a200 b 22 0.02602359 -0.06027621 2a b2b0 2 2a -0.02632525 -0.06027620 2b a2a0 2 2b -0.02632525 -0.06027620 2a b2a0 2 2b 0.04873996 0.06027620 2b a2b0 2 2a 0.04873996 0.06027620 2a 2b0b 2 2a -0.02734268 -0.05774737 2b 2a0a 2 2b -0.02734268 -0.05774737 22 2bab a 20 0.05319627 -0.05774737 22 2aba b 20 0.05319627 -0.05774737 22 220b a ba 0.02239109 -0.05774737 22 220a b ab 0.02239109 -0.05774737 2a 22ab 2 b0 -0.04824468 -0.05774737 2b 22ba 2 a0 -0.04824468 -0.05774737 a2 2220 2 b0 -0.01329213 0.05747932 b2 2220 2 a0 0.01329213 -0.05747932 a2 2ba0 2 2b -0.01208541 -0.05747932 b2 2ab0 2 2a -0.01208541 -0.05747932 22 2b00 a 22 -0.05716048 0.01607631 22 2a00 b 22 0.05716048 -0.01607631 2a 22ba 2 b0 0.00543307 0.05598578 2b 22ab 2 a0 0.00543307 0.05598578 22 220a a bb 0.02727327 0.05598578 22 220b b aa 0.02727327 0.05598578 2a 2b0a 2 2b 0.03246220 0.05598577 2b 2a0b 2 2a 0.03246220 0.05598577 22 22b0 a ab 0.03008676 0.05484630 22 22a0 b ba 0.03008676 0.05484630 2a 2ab0 2 2b 0.03008677 -0.05484629 2b 2ba0 2 2a 0.03008677 -0.05484629 22 22b0 a 02 -0.05268305 0.03961543 22 22a0 b 02 0.05268305 -0.03961543 Energy: -278.66071831 -278.64724761 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.863371070647 Nuclear energy 212.10772655 Kinetic energy 278.57464602 One electron energy -797.50240901 Two electron energy 306.53131138 Virial ratio 2.00103644 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000000 Dipole moment /Debye 0.00000000 0.00000000 -0.00000001 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -278.675065328212 Nuclear energy 212.10772655 Kinetic energy 278.63237841 One electron energy -797.36053830 Two electron energy 306.57774642 Virial ratio 2.00015320 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000006 Dipole moment /Debye 0.00000000 0.00000000 0.00000016 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -278.660718314074 Nuclear energy 212.10772655 Kinetic energy 278.63774490 One electron energy -797.38887484 Two electron energy 306.62042998 Virial ratio 2.00008245 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.03402573 Dipole moment /Debye 0.00000000 0.00000000 -0.08647911 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -278.660718314228 Nuclear energy 212.10772655 Kinetic energy 278.63774490 One electron energy -797.38887485 Two electron energy 306.62042998 Virial ratio 2.00008245 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.03402565 Dipole moment /Debye 0.00000000 0.00000000 0.08647890 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -278.647247610045 Nuclear energy 212.10772655 Kinetic energy 278.64202276 One electron energy -797.40613412 Two electron energy 306.65115996 Virial ratio 2.00001875 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000003 Dipole moment /Debye 0.00000000 0.00000000 0.00000007 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.2|DMZ|1.2> 0.000000061133 au = 0.000000155374 Debye !MCSCF expec <2.2|DMZ|2.2> -0.034025728677 au = -0.086479111492 Debye !MCSCF expec <1.4|DMZ|1.4> 0.034025645343 au = 0.086478899691 Debye !MCSCF expec <2.4|DMZ|2.4> 0.000000025769 au = 0.000000065494 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.506244539177 au = -1.286660995881 Debye !MCSCF trans <1.1|DMX|2.2> -0.000000021536 au = -0.000000054737 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.60523 4 1 s -0.57668 6 1 s 0.81554 2.1 2.00000 -15.60520 4 1 s 0.81577 6 1 s 0.57684 3.1 2.00000 -11.30720 1 1 s -0.57780 3 1 s 0.81712 4.1 2.00000 -11.30717 1 1 s 0.81710 3 1 s 0.57778 5.1 2.00000 -1.36144 1 2 s 0.46647 3 2 s 0.32984 4 2 s 0.55485 6 2 s 0.39234 6.1 2.00000 -1.21465 1 2 s 0.26778 3 2 s -0.37870 4 2 s -0.45140 6 2 s 0.63837 7.1 2.00000 -0.92559 1 2 s -0.38595 1 1 pz -0.29231 3 2 s 0.54581 4 1 pz 0.41928 6 2 s 0.27100 9 1 s 0.30021 8.1 2.00000 -0.73069 1 2 s -0.32646 1 1 py 0.43041 3 1 pz -0.35143 7 1 s -0.62977 7 3 s 0.30727 9 1 s -0.44532 9.1 2.00000 -0.59500 1 1 pz 0.36949 1 1 py 0.25022 3 1 pz 0.56772 4 1 pz -0.31901 4 1 py -0.29677 7 1 s -0.41822 7 3 s 0.26165 9 1 s 0.59145 9 3 s -0.37003 10.1 1.95922 -0.56997 1 2 s 0.27342 4 2 s -0.47776 4 1 pz -0.27227 4 1 py 0.47159 6 2 s -0.33783 6 1 pz 0.38505 11.1 1.61875 -0.38770 1 1 pz 0.29187 4 1 pz -0.44510 4 1 py 0.30790 6 1 pz -0.69184 1.2 1.95372 -0.60951 1 1 px 0.44358 3 1 px 0.31366 4 1 px 0.50241 6 1 px 0.35526 2.2 1.89553 -0.44337 1 1 px 0.29082 3 1 px -0.41128 4 1 px -0.41881 6 1 px 0.59229 3.2 0.48675 0.03487 1 1 px -0.48381 3 1 px 0.68421 4 1 px -0.35802 6 1 px 0.50632 4.2 0.08500 0.31981 1 1 px -0.69333 3 1 px -0.49026 4 1 px 0.80397 6 1 px 0.56849 1.3 2.00000 -15.60523 4 1 s 0.99883 2.3 2.00000 -11.30720 1 1 s 1.00077 3.3 2.00000 -1.21465 1 2 s 0.46381 3 1 py -0.25578 4 2 s 0.78184 4.3 2.00000 -0.92559 1 2 s -0.66848 3 1 py -0.30113 4 2 s 0.33190 6 1 py 0.39480 7 1 s 0.36768 5.3 2.00000 -0.74220 1 1 py 0.28986 1 1 pz -0.50205 3 1 py -0.40992 4 1 py 0.29551 4 1 pz 0.51184 6 1 py -0.41792 6.3 2.00000 -0.59500 1 1 py 0.65841 1 1 pz 0.25022 4 1 pz -0.29677 6 1 py -0.34673 7 1 s 0.72438 7 3 s -0.45319 7.3 1.61875 -0.38770 3 1 py -0.28066 4 2 s -0.28183 4 1 py 0.80064 4 1 pz -0.30790 1.4 1.89553 -0.44337 1 1 px 0.50371 4 1 px 0.72540 2.4 0.48675 0.03487 1 1 px 0.83798 4 1 px -0.62012 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 ============================= 22 2200 2 20 0.92275101 22 2200 2 02 -0.13511699 22 2020 2 20 -0.13511698 22 2aa0 2 bb 0.09532137 22 2bb0 2 aa 0.09532137 22 2ab0 2 ab -0.08850467 22 2ba0 2 ba -0.08850467 22 2200 2 ab 0.08625122 22 2200 2 ba -0.08625122 22 2ba0 2 20 0.08625122 22 2ab0 2 20 -0.08625122 22 a20a 2 bb 0.06281416 22 b20b 2 aa 0.06281416 22 abba 2 20 -0.06281416 22 baab 2 20 -0.06281416 Energy: -278.86337107 CI Coefficients of symmetry 2 ============================= 2b 22a0 2 20 -0.43861480 0.44340517 2a 22b0 2 20 0.43861480 -0.44340517 22 2200 a 2b 0.43861484 0.44340513 22 2200 b 2a -0.43861484 -0.44340513 22 2ab0 a 2b -0.10191994 -0.03936947 22 2ba0 b 2a -0.10191994 -0.03936947 2b 22a0 2 ba 0.10191994 -0.03936948 2a 22b0 2 ab 0.10191994 -0.03936948 22 2200 a b2 0.09502193 0.08676769 22 2200 b a2 -0.09502193 -0.08676769 2b 2a20 2 20 0.09502192 -0.08148164 2a 2b20 2 20 -0.09502192 0.08148164 2a 22a0 2 bb -0.08733691 -0.00633544 2b 22b0 2 aa -0.08733691 -0.00633544 22 2aa0 b 2b 0.08733690 -0.01162151 22 2bb0 a 2a 0.08733690 -0.01162151 b2 22a0 2 ba 0.00000000 0.08396747 a2 22b0 2 ab 0.00000000 0.08396747 2b 220a 2 20 0.00000000 0.08310273 2a 220b 2 20 -0.00000000 -0.08310273 b2 220a 2 20 0.07394148 0.00000000 a2 220b 2 20 -0.07394148 -0.00000000 a2 22a0 2 bb -0.03711106 -0.07039878 b2 22b0 2 aa -0.03711106 -0.07039878 b2 2a20 2 20 -0.03711105 0.07003422 a2 2b20 2 20 0.03711105 -0.07003422 2b 220b 2 aa 0.00820681 0.06512282 2a 220a 2 bb 0.00820681 0.06512282 b2 22a0 2 20 -0.00000000 -0.06133572 a2 22b0 2 20 0.00000000 0.06133572 22 2020 a 2b -0.05792773 -0.05160407 22 2020 b 2a 0.05792773 0.05160407 2b 22a0 2 02 0.05792772 -0.04665854 2a 22b0 2 02 -0.05792772 0.04665854 2b 220a 2 ab 0.02411436 -0.05158873 2a 220b 2 ba 0.02411436 -0.05158873 2b 2baa 2 20 -0.03232117 0.05139908 2a 2abb 2 20 -0.03232117 0.05139908 22 2ba0 a 2b 0.01458304 0.05099099 22 2ab0 b 2a 0.01458304 0.05099099 Energy: -278.67506533 -278.66071831 CI Coefficients of symmetry 4 ============================= 22 22b0 a 20 0.44340514 -0.45220969 22 22a0 b 20 -0.44340514 0.45220969 2a 2200 2 2b -0.44340517 -0.45220966 2b 2200 2 2a 0.44340517 0.45220966 a2 2ab0 2 2b 0.08396747 -0.00000000 b2 2ba0 2 2a 0.08396747 -0.00000000 22 220b a 20 -0.08310273 -0.00000001 22 220a b 20 0.08310273 0.00000001 2a 2bb0 2 2a -0.07489105 0.04632082 2b 2aa0 2 2b -0.07489105 0.04632082 a2 2bb0 2 2a -0.07039878 0.05754115 b2 2aa0 2 2b -0.07039878 0.05754115 a2 2200 2 b2 -0.07003422 -0.05754114 b2 2200 2 a2 0.07003422 0.05754114 22 22a0 a bb -0.06960500 -0.04632081 22 22b0 b aa -0.06960500 -0.04632081 22 2bba a 20 -0.06512282 0.05597707 22 2aab b 20 -0.06512282 0.05597707 2a 2220 2 b0 -0.06286762 -0.01664570 2b 2220 2 a0 0.06286762 0.01664570 a2 2200 2 2b -0.06133574 -0.00000001 b2 2200 2 2a 0.06133574 0.00000001 22 b200 a 22 -0.02616920 0.06030352 22 a200 b 22 0.02616920 -0.06030352 22 b220 a 20 0.04902592 -0.06030352 22 a220 b 20 -0.04902592 0.06030352 2a b2b0 2 2a -0.02633970 -0.06030351 2b a2a0 2 2b -0.02633970 -0.06030351 2a b2a0 2 2b 0.04885543 0.06030351 2b a2b0 2 2a 0.04885543 0.06030351 22 2bab a 20 0.05158873 -0.05778705 22 2aba b 20 0.05158873 -0.05778705 22 220b a ba 0.02394388 -0.05778705 22 220a b ab 0.02394388 -0.05778705 2a 2b0b 2 2a -0.02711362 -0.05778704 2b 2a0a 2 2b -0.02711362 -0.05778704 2a 22ab 2 b0 -0.04841900 -0.05778704 2b 22ba 2 a0 -0.04841900 -0.05778704 22 2b00 a 22 -0.05758157 0.01664572 22 2a00 b 22 0.05758157 -0.01664572 a2 2220 2 b0 -0.01320412 0.05754115 b2 2220 2 a0 0.01320412 -0.05754115 a2 2ba0 2 2b -0.01356869 -0.05754115 b2 2ab0 2 2a -0.01356869 -0.05754115 2a 2b0a 2 2b 0.03228183 0.05597706 2b 2a0b 2 2a 0.03228183 0.05597706 22 220a a bb 0.02745519 0.05597706 22 220b b aa 0.02745519 0.05597706 2a 22ba 2 b0 0.00538580 0.05597706 2b 22ab 2 a0 0.00538580 0.05597706 22 22b0 a 02 -0.05286152 0.04051437 22 22a0 b 02 0.05286152 -0.04051437 22 220b a ab -0.05139908 0.00180998 22 220a b ba -0.05139908 0.00180998 Energy: -278.66071831 -278.64724761 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 51.07 10.80 40.13 0.01 REAL TIME * 60.18 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 426 conf 672 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 55260 conf 245556 CSFs N-2 el internal: 39753 conf 295686 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.88 sec, npass= 1 Memory used: 5.58 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86337107 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 245556 Number of internal configurations: 16822 Number of singly external configurations: 19623142 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23862040 Total number of uncontracted configurations: 4005119812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -22.48309557 Zeroth-order total energy: -146.17412020 First-order energy: -132.68925087 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.07023782 -0.02107135 -278.88444242 -0.02107135 -0.90738718 0.70D-01 0.17D+00 11.50 2 1 1 1.23887358 -0.97987175 -279.84324282 -0.95880040 0.00116238 0.16D-03 0.12D-03 50.59 3 1 1 1.23839057 -0.98042362 -279.84379469 -0.00055187 -0.00054927 0.16D-05 0.23D-06 90.34 4 1 1 1.23845817 -0.98044757 -279.84381864 -0.00002395 0.00000782 0.13D-07 0.42D-08 130.89 5 1 1 1.23845622 -0.98044702 -279.84381809 0.00000055 -0.00000302 0.18D-09 0.25D-10 174.61 6 1 1 1.23845656 -0.98044712 -279.84381819 -0.00000010 0.00000008 0.29D-11 0.50D-12 214.55 Energies without level shift correction: 6 1 1 1.23845656 -0.90891015 -279.77228122 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440326 0.00197415 Space S -0.17729831 0.06926470 Space P -0.72720857 0.16721772 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.7% 4.8% P 0.2% 83.3% 0.4% Initialization: 3.2% Other: 1.0% Total CPU: 214.6 seconds ===================================== gnormi= 1.00197415 gnorms= 0.06926470 gnormp= 0.16721772 gnorm= 1.23845656 ecorri= -0.00440326 ecorrs= -0.17729831 ecorrp= -0.72720857 ecorr= -0.98044712 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9227510 22222222//022222\\ 0.1651015 222222222002222202 -0.1351172 222222220202222220 -0.1351168 2222222220022222/\ 0.1219778 22222222/\02222220 -0.1219776 2222222/20/22222\\ 0.1087973 2222222/\/\2222220 0.1051473 22222222/\022222/\ -0.0816876 2222222/20\2222220 -0.0524548 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 0.00197415 -0.00440326 0.97094743 Singles 0.06926470 -0.17729829 -0.38250560 Pairs 0.16721772 -0.72720856 -1.56888895 Total 1.23845656 -0.90891012 -0.98044712 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86337107 Nuclear energy 212.10772655 Kinetic energy 279.11868386 One electron energy -797.04765078 Two electron energy 305.09610604 Virial quotient -1.00259794 Correlation energy -0.98044712 !RSPT2 STATE 1.1 Energy -279.843818189597 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000020 Dipole moment /Debye 0.00000000 0.00000000 0.00000050 !RSPT expec <1.1|H|1.1> -279.663622025087 Correlation energy -0.99107602 !RSPT3 STATE 1.1 Energy -279.854447089016 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 836.97 785.90 10.80 40.13 0.01 REAL TIME * 854.99 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 20 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67506533 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -21.64899712 Zeroth-order total energy: -145.34002175 First-order energy: -133.33504358 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.90 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 words, CPU-time: 0.01 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 1.09195697 -0.02758709 -278.70265242 -0.02758709 -0.93292470 0.92D-01 0.17D+00 6.59 2 1 1 1.26646240 -1.01587490 -279.69094023 -0.98828781 0.00120961 0.13D-03 0.11D-03 41.85 3 1 1 1.26613191 -1.01631150 -279.69137683 -0.00043660 -0.00040358 0.14D-05 0.18D-06 78.57 4 1 1 1.26618767 -1.01633045 -279.69139578 -0.00001895 0.00000391 0.71D-08 0.39D-08 116.97 5 1 1 1.26618808 -1.01633059 -279.69139592 -0.00000014 -0.00000182 0.18D-09 0.15D-10 161.59 6 1 1 1.26618838 -1.01633068 -279.69139601 -0.00000009 0.00000002 0.16D-11 0.45D-12 200.62 Energies without level shift correction: 6 1 1 1.26618838 -0.93647416 -279.61153949 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00610256 0.00451517 Space S -0.20216991 0.09104651 Space P -0.72820169 0.17062669 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.1% 5.2% P 0.1% 84.6% 0.4% Initialization: 0.7% Other: 1.0% Total CPU: 200.6 seconds ===================================== gnormi= 1.00451517 gnorms= 0.09104651 gnormp= 0.17062669 gnorm= 1.26618838 ecorri= -0.00610256 ecorrs= -0.20216991 ecorrp= -0.72820169 ecorr= -1.01633068 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.6203019 222222/22\02222220 0.6202881 222222/22/022222\\ -0.1512722 22222222//02222\2\ 0.1512711 222222222002222/\2 0.1343826 222222/2\202222220 -0.1343805 22222222/\02222/2\ -0.1165041 222222/22\022222/\ 0.1165023 22222/2220\2222220 -0.1045692 22222/2220/22222\\ 0.0824644 222222220202222/2\ -0.0819238 222222/22\02222202 -0.0819216 2222222/\/\2222/2\ 0.0804437 222222//2\/22222\\ -0.0663134 22222/222/022222\\ -0.0642796 22222/22\/\2222220 0.0619586 22222/22/\\2222220 0.0576099 222222/220\22222/\ -0.0564350 222222222//2222\\0 -0.0559813 222222/2/\\2222220 -0.0559806 2222222/20/2222\2\ 0.0545544 22222/22\002222222 -0.0524830 22222/22\202222220 0.0524816 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00451517 -0.00610256 1.00308475 Singles 0.09104651 -0.20216990 -0.43881932 Pairs 0.17062669 -0.72820168 -1.58059611 Total 1.26618838 -0.93647414 -1.01633068 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67506533 Nuclear energy 212.10772655 Kinetic energy 279.26271433 One electron energy -796.86364037 Two electron energy 305.06451781 Virial quotient -1.00153505 Correlation energy -1.01633068 !RSPT2 STATE 1.2 Energy -279.691396005341 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00001412 Dipole moment /Debye 0.00000000 0.00000000 0.00003590 !RSPT expec <1.2|H|1.2> -279.465868865252 Correlation energy -1.00130624 !RSPT3 STATE 1.2 Energy -279.676371564037 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1592.85 755.88 785.90 10.80 40.13 0.01 REAL TIME * 1618.24 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 20 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.66071831 1 -278.67506533 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -21.65425109 Zeroth-order total energy: -145.34527572 First-order energy: -133.31544260 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 1.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.09906313 -0.02971894 -278.69043725 -0.02971894 -0.94518000 0.99D-01 0.17D+00 9.89 2 1 2 1.27386801 -1.03040019 -279.69111850 -1.00068125 0.00134013 0.16D-03 0.12D-03 46.55 3 1 2 1.27344689 -1.03087562 -279.69159394 -0.00047543 -0.00045189 0.17D-05 0.22D-06 80.77 4 1 2 1.27350476 -1.03089568 -279.69161399 -0.00002005 0.00000521 0.11D-07 0.47D-08 112.84 5 1 2 1.27350555 -1.03089594 -279.69161425 -0.00000026 -0.00000221 0.27D-09 0.26D-10 145.39 6 1 2 1.27350588 -1.03089603 -279.69161435 -0.00000010 0.00000003 0.34D-11 0.67D-12 177.54 Energies without level shift correction: 6 1 2 1.27350588 -0.94884427 -279.60956258 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00663188 0.00499568 Space S -0.21369161 0.09794800 Space P -0.72852078 0.17056221 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 6.6% 5.5% P 0.2% 81.5% 0.5% Initialization: 1.1% Other: 1.0% Total CPU: 177.5 seconds ===================================== gnormi= 1.00499568 gnorms= 0.09794800 gnormp= 0.17056221 gnorm= 1.27350588 ecorri= -0.00663188 ecorrs= -0.21369161 ecorrp= -0.72852078 ecorr= -1.03089603 Reference coefficients greater than 0.0500000 ============================================= 222222/22\02222220 -0.6270700 222222222002222/2\ 0.6270699 222222222002222/\2 0.1227077 22222/222/022222\\ -0.1219350 222222/220\2222220 -0.1175252 222222/2\202222220 0.1152303 222222/220/22222\\ 0.1127957 22222/22\202222220 -0.0990432 22222/222\022222/\ 0.0975350 22222222/\02222/2\ -0.0903610 222222/2/\\2222220 0.0890235 22222/222\02222220 0.0867373 222222/22\022222/\ -0.0850744 2222222/2/02222\2\ 0.0846212 22222222/0/2222\2\ 0.0838658 222222220202222/2\ -0.0729793 2222222/\/\2222/2\ 0.0707735 222222/\2002222222 0.0693338 222222/22\02222202 0.0659849 222222222/\2222/\0 0.0593954 22222/2220/22222\\ 0.0577784 222222//2\/22222\\ 0.0537289 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00499568 -0.00663188 1.01648525 Singles 0.09794800 -0.21369159 -0.46434137 Pairs 0.17056221 -0.72852077 -1.58303992 Total 1.27350588 -0.94884424 -1.03089603 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.66071831 Nuclear energy 212.10772655 Kinetic energy 279.24058233 One electron energy -796.84998128 Two electron energy 305.05064038 Virial quotient -1.00161521 Correlation energy -1.03089603 !RSPT2 STATE 2.2 Energy -279.691614349019 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.03101171 Dipole moment /Debye 0.00000000 0.00000000 -0.07881875 !RSPT expec <2.2|H|2.2> -279.454363399743 Correlation energy -1.01071167 !RSPT3 STATE 2.2 Energy -279.671429981999 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2316.58 723.73 755.88 785.90 10.80 40.13 0.01 REAL TIME * 2348.41 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 364 conf 608 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54000 conf 243756 CSFs N-2 el internal: 35002 conf 290551 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.66071831 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 243756 Number of internal configurations: 16518 Number of singly external configurations: 19450542 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23689136 Total number of uncontracted configurations: 3935264494 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -21.65424978 Zeroth-order total energy: -145.34527441 First-order energy: -133.31544390 Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.90 seconds. Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.09906114 -0.02971834 -278.69043665 -0.02971834 -0.94518047 0.99D-01 0.17D+00 6.49 2 1 1 1.27386375 -1.03039722 -279.69111554 -1.00067888 0.00134217 0.16D-03 0.12D-03 43.66 3 1 1 1.27344126 -1.03087153 -279.69158985 -0.00047431 -0.00045118 0.17D-05 0.22D-06 84.45 4 1 1 1.27349912 -1.03089158 -279.69160990 -0.00002005 0.00000524 0.11D-07 0.47D-08 127.15 5 1 1 1.27349991 -1.03089184 -279.69161016 -0.00000026 -0.00000220 0.27D-09 0.26D-10 163.56 6 1 1 1.27350024 -1.03089194 -279.69161025 -0.00000010 0.00000004 0.33D-11 0.68D-12 200.50 Energies without level shift correction: 6 1 1 1.27350024 -0.94884187 -279.60956018 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00663211 0.00499743 Space S -0.21368748 0.09793895 Space P -0.72852227 0.17056386 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 5.9% 5.2% P 0.2% 84.8% 0.4% Initialization: 0.7% Other: 1.0% Total CPU: 200.5 seconds ===================================== gnormi= 1.00499743 gnorms= 0.09793895 gnormp= 0.17056386 gnorm= 1.27350024 ecorri= -0.00663211 ecorrs= -0.21368748 ecorrp= -0.72852227 ecorr= -1.03089194 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222\ 0.6270891 222222222/02222\20 0.6270498 22222/22/\0222222\ -0.1454360 222222222/02222/\\ 0.1205631 2222222220/2222\20 -0.1175242 22222222//\2222\20 0.1127923 222222/2\/0222222\ -0.1104108 22222/2220022222\2 0.0990463 222222/222022222\0 0.0889088 22222/22200222222\ 0.0867430 222222/22/\22222\0 0.0838680 22222222/002222\22 -0.0814323 2222222220/2222\/\ -0.0753407 222222/\2/0222222\ -0.0751992 222222222/02222\02 -0.0747549 2222222/2202222\20 0.0693305 222222/2/\0222222\ -0.0681877 222222/2020222222\ -0.0677646 222222/2\0/222222\ -0.0593993 22222/22\/0222222\ -0.0568264 2222222/2//2222\\\ -0.0554374 22222/222\/22222\0 0.0523226 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00499743 -0.00663211 1.01648068 Singles 0.09793895 -0.21368747 -0.46433173 Pairs 0.17056386 -0.72852226 -1.58304088 Total 1.27350024 -0.94884184 -1.03089194 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.66071831 Nuclear energy 212.10772655 Kinetic energy 279.24057949 One electron energy -796.85002015 Two electron energy 305.05068334 Virial quotient -1.00161520 Correlation energy -1.03089194 !RSPT2 STATE 1.4 Energy -279.691610252978 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.03068952 Dipole moment /Debye 0.00000000 0.00000000 0.07799987 !RSPT expec <1.4|H|1.4> -279.454370293362 Correlation energy -1.01071597 !RSPT3 STATE 1.4 Energy -279.671434284509 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3094.36 777.78 723.73 755.88 785.90 10.80 40.13 0.01 REAL TIME * 3133.43 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 364 conf 608 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54000 conf 243756 CSFs N-2 el internal: 35002 conf 290551 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.64724761 1 -278.66071831 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 243756 Number of internal configurations: 16518 Number of singly external configurations: 19450542 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23689136 Total number of uncontracted configurations: 3935264494 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.21D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -21.66083778 Zeroth-order total energy: -145.35186241 First-order energy: -133.29538520 Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 1.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.11133573 -0.03340072 -278.68064833 -0.03340072 -0.96391102 0.11D+00 0.17D+00 12.42 2 1 2 1.28647232 -1.05276998 -279.70001759 -1.01936926 0.00181969 0.18D-03 0.14D-03 53.13 3 1 2 1.28593053 -1.05325461 -279.70050222 -0.00048464 -0.00048208 0.18D-05 0.22D-06 87.18 4 1 2 1.28598708 -1.05327435 -279.70052196 -0.00001974 0.00000604 0.79D-08 0.55D-08 121.57 5 1 2 1.28598734 -1.05327445 -279.70052206 -0.00000010 -0.00000228 0.19D-09 0.20D-10 154.94 Energies without level shift correction: 5 1 2 1.28598734 -0.96747825 -279.61472586 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00736132 0.00605262 Space S -0.23191606 0.10966487 Space P -0.72820087 0.17026984 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.7% S 6.2% 5.0% P 0.3% 80.3% 0.4% Initialization: 1.1% Other: 1.0% Total CPU: 154.9 seconds ===================================== gnormi= 1.00605262 gnorms= 0.10966487 gnormp= 0.17026984 gnorm= 1.28598734 ecorri= -0.00736132 ecorrs= -0.23191606 ecorrp= -0.72820087 ecorr= -1.05327445 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 -0.6395212 222222/2200222222\ 0.6395210 222222/\2/0222222\ -0.1206066 22222/22\/0222222\ 0.1150822 222222/2\0/222222\ -0.1137639 222222/22/\22222\0 0.1000895 2222222220/2222/\\ -0.0969553 22222222//\2222\20 -0.0969551 2222222/2002222\22 0.0852826 2222222/2202222\20 -0.0852821 22222/2220022222\2 0.0813756 22222/2222022222\0 -0.0813754 222222222/02222/\\ 0.0802299 222222/2/\0222222\ 0.0793867 22222222/\/2222\20 0.0595975 2222222220/2222\/\ 0.0595972 222222/2020222222\ -0.0572959 222222222/02222\02 0.0572953 22222/22/0\222222\ -0.0547699 222222/22\/22222\0 -0.0541675 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00605262 -0.00736130 1.03724624 Singles 0.10966487 -0.23191608 -0.50496488 Pairs 0.17026984 -0.72820089 -1.58555581 Total 1.28598734 -0.96747827 -1.05327445 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.64724761 Nuclear energy 212.10772655 Kinetic energy 279.21589481 One electron energy -796.81921053 Two electron energy 305.01096191 Virial quotient -1.00173567 Correlation energy -1.05327445 !RSPT2 STATE 2.4 Energy -279.700522060266 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000097 Dipole moment /Debye 0.00000000 0.00000000 0.00000246 !RSPT expec <2.4|H|2.4> -279.443473715797 Correlation energy -1.02393694 !RSPT3 STATE 2.4 Energy -279.671184545309 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3817.83 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01 REAL TIME * 3862.50 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) 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: 6 Maximum number of spin couplings: 42 Reference space: 426 conf 672 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 55260 conf 245556 CSFs N-2 el internal: 39753 conf 295686 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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 -278.86337107 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 245556 Number of internal configurations: 16822 Number of singly external configurations: 19623142 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23862040 Total number of uncontracted configurations: 4005119812 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -15.11366196 Zeroth-order total energy: -138.80468659 First-order energy: -140.05868448 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 1.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 886191 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 1.06559220 -0.01967766 -278.88304873 -0.01967766 -0.90117606 0.66D-01 0.17D+00 6.44 2 1 1 1.23356158 -0.97231262 -279.83568369 -0.95263496 0.00095361 0.13D-03 0.11D-03 45.45 3 1 1 1.23309775 -0.97281022 -279.83618129 -0.00049761 -0.00050262 0.12D-05 0.17D-06 84.06 4 1 1 1.23315961 -0.97283180 -279.83620287 -0.00002158 0.00000481 0.64D-08 0.31D-08 124.03 5 1 1 1.23315795 -0.97283132 -279.83620239 0.00000048 -0.00000252 0.81D-10 0.12D-10 164.80 6 1 1 1.23315822 -0.97283140 -279.83620247 -0.00000008 0.00000003 0.79D-12 0.24D-12 203.73 Energies without level shift correction: 6 1 1 1.23315822 -0.90288394 -279.76625501 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428542 0.00185630 Space S -0.17275533 0.06494914 Space P -0.72584319 0.16635278 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.0% 5.0% P 0.3% 85.1% 0.4% Initialization: 0.8% Other: 1.0% Total CPU: 203.7 seconds ===================================== gnormi= 1.00185630 gnorms= 0.06494914 gnormp= 0.16635278 gnorm= 1.23315822 ecorri= -0.00428542 ecorrs= -0.17275533 ecorrp= -0.72584319 ecorr= -0.97283140 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9227510 22222222//022222\\ 0.1651015 222222222002222202 -0.1351172 222222220202222220 -0.1351168 2222222220022222/\ 0.1219778 22222222/\02222220 -0.1219776 2222222/20/22222\\ 0.1087973 2222222/\/\2222220 0.1051473 22222222/\022222/\ -0.0816876 2222222/20\2222220 -0.0524548 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 0.00185630 -0.00428542 0.96359656 Singles 0.06494914 -0.17275531 -0.37227775 Pairs 0.16635278 -0.72584319 -1.56415021 Total 1.23315822 -0.90288392 -0.97283140 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86337107 Nuclear energy 212.10772655 Kinetic energy 279.12887425 One electron energy -797.06224063 Two electron energy 305.11831160 Virial quotient -1.00253406 Correlation energy -0.97283140 !RSPT2 STATE 1.1 Energy -279.836202473673 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000019 Dipole moment /Debye 0.00000000 0.00000000 0.00000050 !RSPT expec <1.1|H|1.1> -279.667050484473 Correlation energy -0.99106386 !RSPT3 STATE 1.1 Energy -279.854434929186 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 4602.89 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01 REAL TIME * 4654.77 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 20 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.67506533 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -14.63933879 Zeroth-order total energy: -138.33036342 First-order energy: -140.34470191 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 0.82 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.07511547 -0.02253464 -278.69759997 -0.02253464 -0.91205368 0.75D-01 0.17D+00 6.97 2 1 1 1.24420558 -0.98770329 -279.66276862 -0.96516865 0.00111465 0.75D-04 0.88D-04 43.26 3 1 1 1.24373314 -0.98798826 -279.66305359 -0.00028497 -0.00032581 0.58D-06 0.10D-06 80.79 4 1 1 1.24377763 -0.98800308 -279.66306841 -0.00001483 0.00000303 0.15D-08 0.18D-08 117.55 5 1 1 1.24377707 -0.98800291 -279.66306824 0.00000017 -0.00000120 0.21D-10 0.44D-11 152.33 6 1 1 1.24377724 -0.98800296 -279.66306829 -0.00000005 0.00000001 0.88D-13 0.94D-13 191.81 Energies without level shift correction: 6 1 1 1.24377724 -0.91486979 -279.58993512 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00519749 0.00286994 Space S -0.18794877 0.07434678 Space P -0.72172353 0.16656052 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 6.2% 5.2% P 0.1% 84.1% 0.4% Initialization: 0.7% Other: 1.1% Total CPU: 191.8 seconds ===================================== gnormi= 1.00286994 gnorms= 0.07434678 gnormp= 0.16656052 gnorm= 1.24377724 ecorri= -0.00519749 ecorrs= -0.18794877 ecorrp= -0.72172353 ecorr= -0.98800296 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2\ 0.6203019 222222/22\02222220 0.6202881 222222/22/022222\\ -0.1512722 22222222//02222\2\ 0.1512711 222222222002222/\2 0.1343826 222222/2\202222220 -0.1343805 22222222/\02222/2\ -0.1165041 222222/22\022222/\ 0.1165023 22222/2220\2222220 -0.1045692 22222/2220/22222\\ 0.0824644 222222220202222/2\ -0.0819238 222222/22\02222202 -0.0819216 2222222/\/\2222/2\ 0.0804437 222222//2\/22222\\ -0.0663134 22222/222/022222\\ -0.0642796 22222/22\/\2222220 0.0619586 22222/22/\\2222220 0.0576099 222222/220\22222/\ -0.0564350 222222222//2222\\0 -0.0559813 222222/2/\\2222220 -0.0559806 2222222/20/2222\2\ 0.0545544 22222/22\002222222 -0.0524830 22222/22\202222220 0.0524816 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00286994 -0.00519749 0.97677700 Singles 0.07434678 -0.18794877 -0.40594616 Pairs 0.16656052 -0.72172352 -1.55883380 Total 1.24377724 -0.91486978 -0.98800296 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.67506533 Nuclear energy 212.10772655 Kinetic energy 279.26346522 One electron energy -796.91665100 Two electron energy 305.14585616 Virial quotient -1.00143092 Correlation energy -0.98800296 !RSPT2 STATE 1.2 Energy -279.663068292015 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00001449 Dipole moment /Debye 0.00000000 0.00000000 0.00003683 !RSPT expec <1.2|H|1.2> -279.479148502102 Correlation energy -1.00010035 !RSPT3 STATE 1.2 Energy -279.675165674241 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 5354.08 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13 0.01 REAL TIME * 5413.29 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 382 conf 620 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54486 conf 244404 CSFs N-2 el internal: 36435 conf 292625 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 20 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.66071831 1 -278.67506533 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.65D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 244404 Number of internal configurations: 16570 Number of singly external configurations: 19518049 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23756695 Total number of uncontracted configurations: 3964363539 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -14.63637274 Zeroth-order total energy: -138.32739737 First-order energy: -140.33332094 Diagonal Coupling coefficients finished. Storage:13790547 words, CPU-Time: 1.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 878671 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 1.08019046 -0.02405714 -278.68477545 -0.02405714 -0.92285258 0.80D-01 0.17D+00 10.37 2 1 2 1.24960223 -1.00018403 -279.66090234 -0.97612689 0.00117377 0.89D-04 0.92D-04 45.37 3 1 2 1.24901501 -1.00047342 -279.66119174 -0.00028939 -0.00035625 0.67D-06 0.12D-06 77.88 4 1 2 1.24906100 -1.00048889 -279.66120720 -0.00001547 0.00000339 0.21D-08 0.20D-08 111.03 5 1 2 1.24906045 -1.00048872 -279.66120704 0.00000016 -0.00000137 0.28D-10 0.60D-11 149.33 6 1 2 1.24906064 -1.00048878 -279.66120709 -0.00000005 0.00000001 0.15D-12 0.12D-12 184.46 Energies without level shift correction: 6 1 2 1.24906064 -0.92577059 -279.58648890 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00560933 0.00316356 Space S -0.19801151 0.07933399 Space P -0.72214975 0.16656309 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 6.4% 5.2% P 0.4% 81.9% 0.5% Initialization: 1.0% Other: 1.0% Total CPU: 184.5 seconds ===================================== gnormi= 1.00316356 gnorms= 0.07933399 gnormp= 0.16656309 gnorm= 1.24906064 ecorri= -0.00560933 ecorrs= -0.19801151 ecorrp= -0.72214975 ecorr= -1.00048878 Reference coefficients greater than 0.0500000 ============================================= 222222/22\02222220 -0.6270700 222222222002222/2\ 0.6270699 222222222002222/\2 0.1227077 22222/222/022222\\ -0.1219350 222222/220\2222220 -0.1175252 222222/2\202222220 0.1152303 222222/220/22222\\ 0.1127957 22222/22\202222220 -0.0990432 22222/222\022222/\ 0.0975350 22222222/\02222/2\ -0.0903610 222222/2/\\2222220 0.0890235 22222/222\02222220 0.0867373 222222/22\022222/\ -0.0850744 2222222/2/02222\2\ 0.0846212 22222222/0/2222\2\ 0.0838658 222222220202222/2\ -0.0729793 2222222/\/\2222/2\ 0.0707735 222222/\2002222222 0.0693338 222222/22\02222202 0.0659849 222222222/\2222/\0 0.0593954 22222/2220/22222\\ 0.0577784 222222//2\/22222\\ 0.0537289 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00316356 -0.00560932 0.98836466 Singles 0.07933399 -0.19801150 -0.42798571 Pairs 0.16656309 -0.72214974 -1.56086773 Total 1.24906064 -0.92577057 -1.00048878 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.66071831 Nuclear energy 212.10772655 Kinetic energy 279.24805459 One electron energy -796.91349581 Two electron energy 305.14456216 Virial quotient -1.00147952 Correlation energy -1.00048878 !RSPT2 STATE 2.2 Energy -279.661207092655 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.02947978 Dipole moment /Debye 0.00000000 0.00000000 -0.07492522 !RSPT expec <2.2|H|2.2> -279.469110476488 Correlation energy -1.00973082 !RSPT3 STATE 2.2 Energy -279.670449136646 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 6084.46 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80 40.13 REAL TIME * 6150.44 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 364 conf 608 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54000 conf 243756 CSFs N-2 el internal: 35002 conf 290551 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.66071831 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.58D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 243756 Number of internal configurations: 16518 Number of singly external configurations: 19450542 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23689136 Total number of uncontracted configurations: 3935264494 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.45D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -14.63637175 Zeroth-order total energy: -138.32739638 First-order energy: -140.33332194 Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.08018971 -0.02405691 -278.68477523 -0.02405691 -0.92285288 0.80D-01 0.17D+00 6.03 2 1 1 1.24960048 -1.00018263 -279.66090094 -0.97612572 0.00117483 0.89D-04 0.92D-04 43.11 3 1 1 1.24901270 -1.00047124 -279.66118955 -0.00028861 -0.00035564 0.67D-06 0.12D-06 80.59 4 1 1 1.24905867 -1.00048670 -279.66120501 -0.00001546 0.00000341 0.21D-08 0.20D-08 113.87 5 1 1 1.24905813 -1.00048654 -279.66120485 0.00000016 -0.00000136 0.28D-10 0.60D-11 148.05 6 1 1 1.24905831 -1.00048659 -279.66120490 -0.00000005 0.00000001 0.15D-12 0.12D-12 183.94 Energies without level shift correction: 6 1 1 1.24905831 -0.92576909 -279.58648741 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00560932 0.00316359 Space S -0.19800914 0.07933070 Space P -0.72215064 0.16656401 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.3% 5.3% P 0.1% 84.3% 0.4% Initialization: 0.7% Other: 1.0% Total CPU: 183.9 seconds ===================================== gnormi= 1.00316359 gnorms= 0.07933070 gnormp= 0.16656401 gnorm= 1.24905831 ecorri= -0.00560932 ecorrs= -0.19800914 ecorrp= -0.72215064 ecorr= -1.00048659 Reference coefficients greater than 0.0500000 ============================================= 222222/2200222222\ 0.6270891 222222222/02222\20 0.6270498 22222/22/\0222222\ -0.1454360 222222222/02222/\\ 0.1205631 2222222220/2222\20 -0.1175242 22222222//\2222\20 0.1127923 222222/2\/0222222\ -0.1104108 22222/2220022222\2 0.0990463 222222/222022222\0 0.0889088 22222/22200222222\ 0.0867430 222222/22/\22222\0 0.0838680 22222222/002222\22 -0.0814323 2222222220/2222\/\ -0.0753407 222222/\2/0222222\ -0.0751992 222222222/02222\02 -0.0747549 2222222/2202222\20 0.0693305 222222/2/\0222222\ -0.0681877 222222/2020222222\ -0.0677646 222222/2\0/222222\ -0.0593993 22222/22\/0222222\ -0.0568264 2222222/2//2222\\\ -0.0554374 22222/222\/22222\0 0.0523226 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00316359 -0.00560932 0.98836250 Singles 0.07933070 -0.19800913 -0.42798033 Pairs 0.16656401 -0.72215063 -1.56086875 Total 1.24905831 -0.92576908 -1.00048659 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.66071831 Nuclear energy 212.10772655 Kinetic energy 279.24805067 One electron energy -796.91350183 Two electron energy 305.14457038 Virial quotient -1.00147952 Correlation energy -1.00048659 !RSPT2 STATE 1.4 Energy -279.661204903119 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.02937162 Dipole moment /Debye 0.00000000 0.00000000 0.07465031 !RSPT expec <1.4|H|1.4> -279.469112853266 Correlation energy -1.00973191 !RSPT3 STATE 1.4 Energy -279.670450228070 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI CPU TIMES * 6825.59 741.13 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90 10.80 REAL TIME * 6898.49 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 364 conf 608 CSFs N elec internal: 28122 conf 66510 CSFs N-1 el internal: 54000 conf 243756 CSFs N-2 el internal: 35002 conf 290551 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: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 321 ( 114 62 96 49 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.64724761 1 -278.66071831 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 243756 Number of internal configurations: 16518 Number of singly external configurations: 19450542 Number of doubly external configurations: 4222076 Total number of contracted configurations: 23689136 Total number of uncontracted configurations: 3935264494 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.21D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79875118 Zeroth-order valence energy: -14.63432772 Zeroth-order total energy: -138.32535235 First-order energy: -140.32189526 Diagonal Coupling coefficients finished. Storage:13689049 words, CPU-Time: 0.89 seconds. Energy denominators for pairs finished in 0 passes. Storage: 874742 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 1.08870802 -0.02661241 -278.67386002 -0.02661241 -0.93906048 0.89D-01 0.17D+00 10.02 2 1 2 1.25813137 -1.01872456 -279.66597217 -0.99211215 0.00156965 0.91D-04 0.10D-03 44.71 3 1 2 1.25740861 -1.01899486 -279.66624247 -0.00027030 -0.00037294 0.70D-06 0.12D-06 78.73 4 1 2 1.25745359 -1.01901004 -279.66625765 -0.00001519 0.00000411 0.17D-08 0.22D-08 113.67 5 1 2 1.25745279 -1.01900980 -279.66625741 0.00000024 -0.00000139 0.27D-10 0.52D-11 153.39 6 1 2 1.25745297 -1.01900985 -279.66625746 -0.00000005 0.00000002 0.11D-12 0.13D-12 196.95 Energies without level shift correction: 6 1 2 1.25745297 -0.94177396 -279.58902157 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00608591 0.00357537 Space S -0.21367749 0.08747528 Space P -0.72201056 0.16640232 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 6.1% 5.2% P 0.2% 82.9% 0.4% Initialization: 0.7% Other: 1.0% Total CPU: 196.9 seconds ===================================== gnormi= 1.00357537 gnorms= 0.08747528 gnormp= 0.16640232 gnorm= 1.25745297 ecorri= -0.00608591 ecorrs= -0.21367749 ecorrp= -0.72201056 ecorr= -1.01900985 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 -0.6395212 222222/2200222222\ 0.6395210 222222/\2/0222222\ -0.1206066 22222/22\/0222222\ 0.1150822 222222/2\0/222222\ -0.1137639 222222/22/\22222\0 0.1000895 2222222220/2222/\\ -0.0969553 22222222//\2222\20 -0.0969551 2222222/2002222\22 0.0852826 2222222/2202222\20 -0.0852821 22222/2220022222\2 0.0813756 22222/2222022222\0 -0.0813754 222222222/02222/\\ 0.0802299 222222/2/\0222222\ 0.0793867 22222222/\/2222\20 0.0595975 2222222220/2222\/\ 0.0595972 222222/2020222222\ -0.0572959 222222222/02222\02 0.0572953 22222/22/0\222222\ -0.0547699 222222/22\/22222\0 -0.0541675 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00357537 -0.00608591 1.00583979 Singles 0.08747528 -0.21367749 -0.46240282 Pairs 0.16640232 -0.72201055 -1.56244682 Total 1.25745297 -0.94177395 -1.01900985 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.64724761 Nuclear energy 212.10772655 Kinetic energy 279.23124691 One electron energy -796.89623784 Two electron energy 305.12225382 Virial quotient -1.00155789 Correlation energy -1.01900985 !RSPT2 STATE 2.4 Energy -279.666257464078 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 0.00000099 Dipole moment /Debye 0.00000000 0.00000000 0.00000251 !RSPT expec <2.4|H|2.4> -279.461158845169 Correlation energy -1.02345509 !RSPT3 STATE 2.4 Energy -279.670702699709 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2296.48 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 7571.75 746.16 741.13 730.38 751.19 785.06 723.45 777.78 723.73 755.88 785.90 REAL TIME * 7651.86 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.670702699709 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -279.67070270 -279.67045023 -279.67044914 -279.67516567 -279.85443493 -279.67118455 -279.67143428 -279.67142998 ********************************************************************************************************************************** Molpro calculation terminated