Working directory : /state/partition3/1196767/molpro.JQY3g3WHeV/ Global scratch directory : /state/partition3/1196767/molpro.JQY3g3WHeV/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition3/1196767/molpro.JQY3g3WHeV/ id : irsamc Nodes nprocs compute-14-4.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(12,9)/aug-cc-pVTZ 1A1' and triplet 1A2''(n,pi*) calculation memory,2000,m file,2,triaz_sa2cas9_avtz_3a2s.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,42,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} 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' and triplet 1A2''(n,pi*) calcu 64 bit serial version DATE: 28-Jan-22 TIME: 10:13:38 ********************************************************************************************************************************** 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_sa2cas9_avtz_3a2s.wfu assigned. Implementation=df Size= 20.24 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.03060936 0.74756086 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:2) = -278.86688558 -278.69281999 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.84054884 -0.84054884 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00000006 -0.00000006 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.20 0.02 REAL TIME * 0.45 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: 8.73 SEC, REAL TIME: 11.64 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.27 SEC, REAL TIME: 6.84 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 * 40.98 40.78 0.02 REAL TIME * 48.24 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=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 858 (1140 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2296 ( 24 closed/active, 1602 closed/virtual, 0 active/active, 670 active/virtual ) Total number of variables: 5236 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 14 48 0 -278.77985278 -278.77985278 -0.00000000 0.00001348 0.00000000 0.00000001 0.20E-06 6.05 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.31E-08) Final energy: -278.77985278 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99898 2.1 2.00000 0.00000 6 1 s 0.99876 3.1 2.00000 0.00000 3 1 s 1.00080 4.1 2.00000 0.00000 1 1 s 1.00069 5.1 2.00000 0.00000 1 2 s 0.44407 3 2 s 0.38196 4 2 s 0.61546 6.1 2.00000 0.00000 1 2 s 0.51744 3 2 s -0.45219 4 2 s -0.32187 6 2 s 0.43426 6 1 pz 0.29567 7.1 2.00000 0.00000 1 1 pz -0.41645 3 2 s 0.47432 4 2 s -0.30505 4 1 pz 0.43200 6 1 pz 0.32542 9 1 s 0.38813 8.1 2.00000 0.00000 1 2 s -0.26061 1 1 py 0.52313 3 1 pz -0.29209 6 1 pz 0.34584 7 1 s -0.58510 7 3 s 0.28469 9 1 s -0.34657 9.1 2.00000 0.00000 1 1 pz 0.41602 3 1 pz 0.56638 4 1 pz -0.41281 7 1 s -0.38161 9 1 s 0.60872 9 3 s -0.38739 10.1 1.00000 0.00000 1 2 s 0.25588 6 2 s -0.72157 6 1 pz 0.56103 7 1 s 0.32379 11.1 1.00000 0.00000 3 2 s 0.26626 4 2 s -0.49121 4 1 pz -0.42075 4 1 py 0.59978 1.2 1.00000 0.00000 1 1 px 0.38180 3 1 px 0.40327 4 1 px 0.54955 2.2 1.00000 0.00000 1 1 px 0.41797 3 1 px -0.38706 4 1 px -0.30522 6 1 px 0.58925 3.2 1.00000 0.00000 1 1 px -0.32011 3 1 px 0.77148 4 1 px -0.67374 6 1 px 0.46807 4.2 1.00000 0.00000 1 1 px -0.79956 3 1 px -0.27846 4 1 px 0.66137 6 1 px 0.73179 1.3 2.00000 0.00000 4 1 s 0.99880 2.3 2.00000 0.00000 1 1 s 1.00074 3.3 2.00000 0.00000 1 2 s 0.45436 3 1 py -0.26441 4 2 s 0.78356 4.3 2.00000 0.00000 1 2 s -0.67285 3 1 py -0.32315 4 2 s 0.31789 4 1 pz 0.26337 6 1 py 0.37358 7 1 s 0.36805 5.3 2.00000 0.00000 1 1 py 0.27007 1 1 pz -0.52546 3 1 py -0.39843 4 1 py 0.26374 4 1 pz 0.52210 6 1 py -0.42129 6.3 2.00000 0.00000 1 1 py 0.66731 4 1 pz -0.28503 6 1 py -0.35728 7 1 s 0.71928 7 3 s -0.44548 7.3 1.00000 0.00000 3 1 py -0.29453 4 2 s -0.29541 4 1 py 0.80671 4 1 pz -0.29702 1.4 1.00000 0.00000 1 1 px 0.52016 4 1 px 0.70954 2.4 1.00000 0.00000 1 1 px 0.82255 4 1 px -0.64374 CI Coefficients of symmetry 1 ============================= 22 2200 2 20 0.93344510 22 2200 2 02 -0.14280186 22 2020 2 20 -0.11036591 22 2aa0 2 bb 0.08942412 22 2bb0 2 aa 0.08942412 22 2200 2 ab 0.07600821 22 2200 2 ba -0.07600821 22 2ab0 2 ab -0.07059640 22 2ba0 2 ba -0.07059640 22 2002 2 20 -0.06313971 22 a20a 2 bb 0.05910252 22 b20b 2 aa 0.05910252 22 0220 2 20 -0.05354006 22 20ab 2 20 -0.05261969 22 20ba 2 20 0.05261969 Energy: -278.86688558 CI Coefficients of symmetry 2 ============================= 22 2200 a 2a 0.89092056 2a 22a0 2 20 0.18677863 22 2200 a a2 0.14744122 2a 220a 2 20 -0.12775928 2a 22b0 2 aa 0.12374689 2a 22a0 2 ba -0.12328083 22 2a0a a 2b -0.09684721 22 2020 a 2a -0.09673815 22 2002 a 2a -0.06817928 22 2b0a a 2a 0.06726039 22 2aa0 a 2b -0.06465631 22 0220 a 2a -0.05571897 Energy: -278.69281999 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.866885576181 Nuclear energy 212.10772655 Kinetic energy 278.58696332 One electron energy -797.55300900 Two electron energy 306.57839687 Virial ratio 2.00100479 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.03060939 Dipole moment /Debye 0.00000000 0.00000000 -0.07779621 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -278.692819988495 Nuclear energy 212.10772655 Kinetic energy 278.61129910 One electron energy -797.43487503 Two electron energy 306.63432848 Virial ratio 2.00029260 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.74756073 Dipole moment /Debye 0.00000000 0.00000000 1.89998540 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> -0.030609386891 au = -0.077796205534 Debye !MCSCF expec <1.2|DMZ|1.2> 0.747560730694 au = 1.899985401918 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.60717 4 1 s 0.99898 2.1 2.00000 -15.58302 6 1 s 0.99876 3.1 2.00000 -11.32980 3 1 s 1.00080 4.1 2.00000 -11.29903 1 1 s 1.00069 5.1 2.00000 -1.35583 1 2 s 0.44407 3 2 s 0.38196 4 2 s 0.61546 6.1 2.00000 -1.14162 1 2 s 0.51744 3 2 s -0.45219 4 2 s -0.32187 6 2 s 0.43426 6 1 pz 0.29567 7.1 2.00000 -0.85102 1 1 pz -0.41645 3 2 s 0.47432 4 2 s -0.30504 4 1 pz 0.43200 6 1 pz 0.32542 9 1 s 0.38813 8.1 2.00000 -0.73255 1 2 s -0.26061 1 1 py 0.52313 3 1 pz -0.29210 6 1 pz 0.34584 7 1 s -0.58510 7 3 s 0.28469 9 1 s -0.34658 9.1 2.00000 -0.59436 1 1 pz 0.41602 3 1 pz 0.56638 4 1 pz -0.41281 7 1 s -0.38161 9 1 s 0.60872 9 3 s -0.38739 10.1 1.99549 -0.67204 1 2 s 0.27313 6 2 s -0.72210 6 1 pz 0.52199 7 1 s 0.33379 11.1 1.94658 -0.51621 3 2 s 0.26471 4 2 s -0.47362 4 1 pz -0.41361 4 1 py 0.58974 6 1 pz -0.26773 1.2 1.96087 -0.60798 1 1 px 0.42256 3 1 px 0.34959 4 1 px 0.52712 6 1 px 0.29938 2.2 1.90729 -0.43105 1 1 px 0.36807 3 1 px -0.41081 4 1 px -0.37351 6 1 px 0.57206 3.2 0.12298 0.12151 1 1 px -0.47196 3 1 px 0.71575 4 1 px -0.51930 6 1 px 0.59242 4.2 0.07177 0.33975 1 1 px -0.72488 3 1 px -0.42650 4 1 px 0.77425 6 1 px 0.62628 1.3 2.00000 -15.60719 4 1 s 0.99880 2.3 2.00000 -11.29937 1 1 s 1.00074 3.3 2.00000 -1.21787 1 2 s 0.45436 3 1 py -0.26441 4 2 s 0.78356 4.3 2.00000 -0.92186 1 2 s -0.67285 3 1 py -0.32315 4 2 s 0.31789 4 1 pz 0.26337 6 1 py 0.37358 7 1 s 0.36805 5.3 2.00000 -0.74256 1 1 py 0.27007 1 1 pz -0.52546 3 1 py -0.39843 4 1 py 0.26374 4 1 pz 0.52210 6 1 py -0.42129 6.3 2.00000 -0.59252 1 1 py 0.66731 4 1 pz -0.28503 6 1 py -0.35728 7 1 s 0.71928 7 3 s -0.44548 7.3 1.55188 -0.38432 3 1 py -0.29453 4 2 s -0.29541 4 1 py 0.80671 4 1 pz -0.29702 1.4 1.89882 -0.44044 1 1 px 0.49671 4 1 px 0.72745 2.4 0.54432 0.02753 1 1 px 0.83692 4 1 px -0.62343 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 0.92771133 22 2200 2 02 -0.13743091 22 2020 2 20 -0.13129930 22 2200 2 ab 0.10524081 22 2200 2 ba -0.10524081 22 2bb0 2 aa 0.09434124 22 2aa0 2 bb 0.09434124 22 2ab0 2 ab -0.07745016 22 2ba0 2 ba -0.07745016 22 b20b 2 aa 0.06480649 22 a20a 2 bb 0.06480649 22 abba 2 20 -0.05879844 22 baab 2 20 -0.05879844 Energy: -278.86688558 CI Coefficients of symmetry 2 ============================= 22 2200 a 2a 0.89344517 2a 22a0 2 20 0.15723208 2a 220a 2 20 -0.15559272 22 2200 a a2 0.12257033 2a 22a0 2 ba -0.11524238 22 2020 a 2a -0.11427431 2a 22b0 2 aa 0.11131242 22 2a0a a 2b -0.07907871 22 2aa0 a 2b -0.07834874 2a 220a 2 ba 0.07678480 22 2ba0 a 2a 0.07492675 2a 220b 2 aa -0.06726198 22 abba a 2a -0.06050860 22 a2a0 a 2b -0.05527706 22 2b0a a 2a 0.05492744 22 baab a 2a -0.05374771 22 a2b0 a 2a 0.05157779 22 2002 a 2a -0.05026827 Energy: -278.69281999 ********************************************************************************************************************************** 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 * 51.51 10.53 40.78 0.02 REAL TIME * 59.76 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: 3.81 sec, npass= 1 Memory used: 5.58 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86688558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-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= 0.18D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79578163 Zeroth-order valence energy: -22.45973076 Zeroth-order total energy: -146.14778584 First-order energy: -132.71909973 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.92 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 1.06984231 -0.02095269 -278.88783827 -0.02095269 -0.90369688 0.70D-01 0.17D+00 11.02 2 1 1 1.23686394 -0.97466608 -279.84155166 -0.95371339 0.00107090 0.33D-03 0.19D-03 46.28 3 1 1 1.23685039 -0.97597786 -279.84286344 -0.00131178 -0.00112122 0.75D-05 0.87D-06 80.08 4 1 1 1.23695393 -0.97602688 -279.84291246 -0.00004902 0.00000699 0.20D-06 0.25D-07 115.83 5 1 1 1.23696272 -0.97602997 -279.84291555 -0.00000309 -0.00001682 0.81D-08 0.59D-09 152.60 6 1 1 1.23696368 -0.97603027 -279.84291584 -0.00000030 0.00000003 0.39D-09 0.23D-10 185.65 7 1 1 1.23696399 -0.97603036 -279.84291594 -0.00000009 -0.00000044 0.24D-10 0.98D-12 219.27 Energies without level shift correction: 7 1 1 1.23696399 -0.90494116 -279.77182674 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00379414 0.00170543 Space S -0.17887888 0.06945853 Space P -0.72226815 0.16580004 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.4% 5.4% P 0.2% 82.3% 0.4% Initialization: 3.0% Other: 1.0% Total CPU: 219.3 seconds ===================================== gnormi= 1.00170543 gnorms= 0.06945853 gnormp= 0.16580004 gnorm= 1.23696399 ecorri= -0.00379414 ecorrs= -0.17887888 ecorrp= -0.72226815 ecorr= -0.97603036 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9277113 22222222//022222\\ 0.1634044 2222222220022222/\ 0.1488330 222222222002222202 -0.1374309 222222220202222220 -0.1312986 2222222/20/22222\\ 0.1122481 2222222/\/\2222220 0.1015736 22222222/\022222/\ -0.0605585 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 0.00170543 -0.00379413 0.96784597 Singles 0.06945853 -0.17887888 -0.38586203 Pairs 0.16580004 -0.72226814 -1.55801430 Total 1.23696399 -0.90494115 -0.97603036 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86688558 Nuclear energy 212.10772655 Kinetic energy 279.13581612 One electron energy -797.08316024 Two electron energy 305.13251775 Virial quotient -1.00253317 Correlation energy -0.97603036 !RSPT2 STATE 1.1 Energy -279.842915937180 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.02041584 Dipole moment /Debye 0.00000000 0.00000000 0.05188850 !RSPT expec <1.1|H|1.1> -279.665715010220 Correlation energy -0.98812326 !RSPT3 STATE 1.1 Energy -279.855008832047 ********************************************************************************************************************************** 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 * 810.97 759.45 10.53 40.78 0.02 REAL TIME * 827.78 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 382 conf 858 CSFs N elec internal: 27714 conf 104490 CSFs N-1 el internal: 54486 conf 439650 CSFs N-2 el internal: 36435 conf 566311 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.69281999 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 439650 Number of internal configurations: 26326 Number of singly external configurations: 35090311 Number of doubly external configurations: 4222076 Total number of contracted configurations: 39338713 Total number of uncontracted configurations: 7672195107 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79578163 Zeroth-order valence energy: -21.75264521 Zeroth-order total energy: -145.44070029 First-order energy: -133.25211969 Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.50 seconds. Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.08735345 -0.02620604 -278.71902602 -0.02620604 -0.92452634 0.87D-01 0.17D+00 8.70 2 1 1 1.25739253 -1.00197126 -279.69479125 -0.97576522 0.00121825 0.47D-03 0.18D-03 71.09 3 1 1 1.25744946 -1.00343285 -279.69625284 -0.00146159 -0.00124720 0.13D-04 0.91D-06 135.00 4 1 1 1.25755551 -1.00348843 -279.69630842 -0.00005557 0.00001786 0.51D-06 0.32D-07 192.45 5 1 1 1.25757683 -1.00349561 -279.69631560 -0.00000718 -0.00002303 0.36D-07 0.91D-09 255.01 6 1 1 1.25757758 -1.00349588 -279.69631587 -0.00000027 0.00000074 0.33D-08 0.46D-10 319.00 7 1 1 1.25757863 -1.00349620 -279.69631618 -0.00000032 -0.00000080 0.51D-09 0.26D-11 383.28 Energies without level shift correction: 7 1 1 1.25757863 -0.92622261 -279.61904259 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428053 0.00284651 Space S -0.20239267 0.08721596 Space P -0.71954941 0.16751617 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.3% 7.2% P 0.1% 84.6% 0.3% Initialization: 0.5% Other: 0.8% Total CPU: 383.3 seconds ===================================== gnormi= 1.00284651 gnorms= 0.08721596 gnormp= 0.16751617 gnorm= 1.25757863 ecorri= -0.00428053 ecorrs= -0.20239267 ecorrp= -0.71954941 ecorr= -1.00349620 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2/ 0.8934451 222222/22/02222220 0.1572327 222222/220/2222220 -0.1555928 222222/22/022222\/ -0.1456320 222222222002222//2 0.1225701 222222220202222/2/ -0.1142743 2222222/\/\2222/2/ 0.1037256 222222/220/22222\/ 0.0972170 22222222/0/2222/2\ -0.0913120 22222222//02222/2\ -0.0904697 222222/22\022222// 0.0681547 2222222/2/02222/2\ -0.0638284 22222222//02222/\2 -0.0576157 222222222/\2222//0 0.0526157 22222222/\02222/2/ -0.0515470 222222220022222/2/ -0.0502683 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 0.00284651 -0.00428052 0.99422091 Singles 0.08721596 -0.20239268 -0.43855608 Pairs 0.16751617 -0.71954941 -1.55916103 Total 1.25757863 -0.92622261 -1.00349620 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.69281999 Nuclear energy 212.10772655 Kinetic energy 279.25804486 One electron energy -796.94360092 Two electron energy 305.13955818 Virial quotient -1.00156941 Correlation energy -1.00349620 !RSPT2 STATE 1.2 Energy -279.696316184392 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.69481085 Dipole moment /Debye 0.00000000 0.00000000 1.76591736 !RSPT expec <1.2|H|1.2> -279.485682736987 Correlation energy -0.99708727 !RSPT3 STATE 1.2 Energy -279.689907259012 ********************************************************************************************************************************** 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 * 2083.54 1272.57 759.45 10.53 40.78 0.02 REAL TIME * 2112.48 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.86688558 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-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= 0.18D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79578163 Zeroth-order valence energy: -15.08528590 Zeroth-order total energy: -138.77334098 First-order energy: -140.09354459 Diagonal Coupling coefficients finished. Storage:13991211 words, CPU-Time: 0.74 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 1.06542540 -0.01962762 -278.88651320 -0.01962762 -0.89781542 0.65D-01 0.17D+00 4.96 2 1 1 1.23183197 -0.96751445 -279.83440003 -0.94788683 0.00089511 0.27D-03 0.18D-03 36.46 3 1 1 1.23177236 -0.96870849 -279.83559407 -0.00119404 -0.00102900 0.58D-05 0.73D-06 69.29 4 1 1 1.23186960 -0.96875295 -279.83563852 -0.00004446 0.00000265 0.13D-06 0.20D-07 103.35 5 1 1 1.23187663 -0.96875541 -279.83564098 -0.00000246 -0.00001426 0.45D-08 0.42D-09 133.82 6 1 1 1.23187751 -0.96875568 -279.83564125 -0.00000027 -0.00000012 0.17D-09 0.15D-10 165.81 7 1 1 1.23187774 -0.96875575 -279.83564132 -0.00000007 -0.00000033 0.80D-11 0.55D-12 200.86 Energies without level shift correction: 7 1 1 1.23187774 -0.89919242 -279.76607800 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00369357 0.00160438 Space S -0.17450292 0.06528557 Space P -0.72099594 0.16498780 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.9% 5.8% P 0.1% 84.0% 0.5% Initialization: 0.6% Other: 1.0% Total CPU: 200.9 seconds ===================================== gnormi= 1.00160438 gnorms= 0.06528557 gnormp= 0.16498780 gnorm= 1.23187774 ecorri= -0.00369357 ecorrs= -0.17450292 ecorrp= -0.72099594 ecorr= -0.96875575 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9277113 22222222//022222\\ 0.1634044 2222222220022222/\ 0.1488330 222222222002222202 -0.1374309 222222220202222220 -0.1312986 2222222/20/22222\\ 0.1122481 2222222/\/\2222220 0.1015736 22222222/\022222/\ -0.0605585 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 0.00160438 -0.00369356 0.96079712 Singles 0.06528557 -0.17450291 -0.37600562 Pairs 0.16498780 -0.72099593 -1.55354724 Total 1.23187774 -0.89919241 -0.96875575 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.86688558 Nuclear energy 212.10772655 Kinetic energy 279.14195417 One electron energy -797.09340851 Two electron energy 305.15004064 Virial quotient -1.00248507 Correlation energy -0.96875575 !RSPT2 STATE 1.1 Energy -279.835641323106 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.01145312 Dipole moment /Debye 0.00000000 0.00000000 0.02910903 !RSPT expec <1.1|H|1.1> -279.668986162069 Correlation energy -0.98808987 !RSPT3 STATE 1.1 Energy -279.854975441725 ********************************************************************************************************************************** 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 * 2824.54 740.99 1272.57 759.45 10.53 40.78 0.02 REAL TIME * 2860.71 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 382 conf 858 CSFs N elec internal: 27714 conf 104490 CSFs N-1 el internal: 54486 conf 439650 CSFs N-2 el internal: 36435 conf 566311 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.69281999 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 439650 Number of internal configurations: 26326 Number of singly external configurations: 35090311 Number of doubly external configurations: 4222076 Total number of contracted configurations: 39338713 Total number of uncontracted configurations: 7672195107 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79578163 Zeroth-order valence energy: -14.63520237 Zeroth-order total energy: -138.32325745 First-order energy: -140.36956253 Diagonal Coupling coefficients finished. Storage:15574673 words, CPU-Time: 1.71 seconds. Energy denominators for pairs finished in 0 passes. Storage: 967071 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 1.07483965 -0.02245190 -278.71527188 -0.02245190 -0.90844001 0.75D-01 0.17D+00 8.08 2 1 1 1.24147022 -0.98100118 -279.67382117 -0.95854928 0.00106729 0.32D-03 0.16D-03 66.20 3 1 1 1.24125751 -0.98215765 -279.67497764 -0.00115647 -0.00105056 0.72D-05 0.67D-06 122.92 4 1 1 1.24134908 -0.98220214 -279.67502213 -0.00004449 0.00001223 0.20D-06 0.21D-07 178.51 5 1 1 1.24135986 -0.98220583 -279.67502582 -0.00000369 -0.00001645 0.85D-08 0.49D-09 228.91 6 1 1 1.24136046 -0.98220602 -279.67502600 -0.00000019 0.00000037 0.44D-09 0.19D-10 279.27 7 1 1 1.24136084 -0.98220613 -279.67502612 -0.00000011 -0.00000045 0.29D-10 0.75D-12 329.60 Energies without level shift correction: 7 1 1 1.24136084 -0.90979788 -279.60261787 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00380947 0.00209877 Space S -0.19115843 0.07473552 Space P -0.71482998 0.16452655 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.0% 8.1% P 0.1% 82.8% 0.3% Initialization: 0.7% Other: 0.9% Total CPU: 329.6 seconds ===================================== gnormi= 1.00209877 gnorms= 0.07473552 gnormp= 0.16452655 gnorm= 1.24136084 ecorri= -0.00380947 ecorrs= -0.19115843 ecorrp= -0.71482998 ecorr= -0.98220613 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2/ 0.8934451 222222/22/02222220 0.1572327 222222/220/2222220 -0.1555928 222222/22/022222\/ -0.1456320 222222222002222//2 0.1225701 222222220202222/2/ -0.1142743 2222222/\/\2222/2/ 0.1037256 222222/220/22222\/ 0.0972170 22222222/0/2222/2\ -0.0913120 22222222//02222/2\ -0.0904697 222222/22\022222// 0.0681547 2222222/2/02222/2\ -0.0638284 22222222//02222/\2 -0.0576157 222222222/\2222//0 0.0526157 22222222/\02222/2/ -0.0515470 222222220022222/2/ -0.0502683 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 0.00209877 -0.00380947 0.97398081 Singles 0.07473552 -0.19115843 -0.41274438 Pairs 0.16452655 -0.71482997 -1.54344256 Total 1.24136084 -0.90979788 -0.98220613 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.69281999 Nuclear energy 212.10772655 Kinetic energy 279.24900731 One electron energy -796.97016541 Two electron energy 305.18741274 Virial quotient -1.00152559 Correlation energy -0.98220613 !RSPT2 STATE 1.2 Energy -279.675026117261 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.70270818 Dipole moment /Debye 0.00000000 0.00000000 1.78598905 !RSPT expec <1.2|H|1.2> -279.495403472227 Correlation energy -0.99629571 !RSPT3 STATE 1.2 Energy -279.689115702015 ********************************************************************************************************************************** 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 * 3985.78 1161.24 740.99 1272.57 759.45 10.53 40.78 0.02 REAL TIME * 4032.74 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.689115702015 RS3 RS3 RS3 RS3 MULTI -279.68911570 -279.85497544 -279.68990726 -279.85500883 -278.69281999 ********************************************************************************************************************************** Molpro calculation terminated