Working directory : /state/partition1/1196483/molpro.BFe3VB5F4E/ Global scratch directory : /state/partition1/1196483/molpro.BFe3VB5F4E/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196483/molpro.BFe3VB5F4E/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation memory,2000,m file,2,pyrim_sa2cas8_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 2.41518350 C 0.00000000 -0.00000000 -2.60410885 C 0.00000000 2.23272561 -1.22869402 C 0.00000000 -2.23272561 -1.22869402 N 0.00000000 2.26214196 1.29619742 N 0.00000000 -2.26214196 1.29619742 H 0.00000000 0.00000000 4.45780256 H 0.00000000 0.00000000 -4.64120942 H 0.00000000 4.05149341 -2.16351748 H 0.00000000 -4.05149341 -2.16351748} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,10,0,6,0 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= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation 64 bit serial version DATE: 26-Jan-22 TIME: 16:05:51 ********************************************************************************************************************************** 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 pyrim_sa2cas8_avtz_3b1.wfu assigned. Implementation=df Size= 20.42 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) = -0.93891789 -0.15590202 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.90358670 _HOMO = 2.20000000 _EHOMO = -0.37562401 _LUMO = 2.40000000 _ELUMO = 0.10404063 _ENERGY(1:2) = -262.85643220 -262.69292953 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.25154022 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 22-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml _PGROUP = C2v _TIME = 09:39:23 _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) = 6.81084748 6.81084748 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.24155828 -2.24155828 _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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 31.91 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 0.000000000 2.415183500 2 C 6.00 0.000000000 0.000000000 -2.604108850 3 C 6.00 0.000000000 2.232725610 -1.228694020 4 C 6.00 0.000000000 -2.232725610 -1.228694020 5 N 7.00 0.000000000 2.262141960 1.296197420 6 N 7.00 0.000000000 -2.262141960 1.296197420 7 H 1.00 0.000000000 0.000000000 4.457802560 8 H 1.00 0.000000000 0.000000000 -4.641209420 9 H 1.00 0.000000000 4.051493410 -2.163517480 10 H 1.00 0.000000000 -4.051493410 -2.163517480 Bond lengths in Bohr (Angstrom) 1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989 ( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966) 2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728 ( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735) Bond angles 1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557 2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834 4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949 6- 1- 7 116.31965816 6- 4-10 116.53508949 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 209.25154022 Eigenvalues of metric 1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04 2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02 3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03 4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3212.837 MB (compressed) written to integral file ( 58.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.47 SEC, REAL TIME: 15.35 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.26 SEC, REAL TIME: 8.17 SEC FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 48.48 48.35 0.01 REAL TIME * 57.21 SEC DISK USED * 9.51 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: 16 ( 10 0 6 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 326 (806 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 384 (500 determinants, 1960 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: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual ) Total number of variables: 3774 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 10 42 0 -262.77468086 -262.77468086 -0.00000000 0.00002465 0.00000000 0.00000001 0.42E-07 6.98 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-08) Final energy: -262.77468086 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99915 2.1 2.00000 0.00000 1 1 s 1.00087 3.1 2.00000 0.00000 3 1 s 0.99994 4.1 2.00000 0.00000 2 1 s 0.99946 5.1 2.00000 0.00000 1 2 s 0.43251 2 4 s -0.30238 3 2 s 0.37210 5 2 s 0.66993 8 3 s 0.31051 9 3 s -0.31047 6.1 2.00000 0.00000 1 2 s -0.39026 2 2 s 0.59886 3 2 s 0.52777 7.1 2.00000 0.00000 1 2 s 0.45801 2 2 s 0.45263 3 1 pz -0.36036 5 1 pz 0.40668 7 1 s 0.29666 8 1 s 0.25377 8 3 s -0.27869 8.1 2.00000 0.00000 1 1 pz 0.33701 3 2 s 0.26585 3 1 py 0.50170 7 1 s 0.41057 9 1 s 0.61564 9.1 2.00000 0.00000 1 1 pz 0.30318 2 1 pz 0.60346 7 1 s 0.35377 8 1 s -0.67654 10.1 2.00000 0.00000 1 1 pz 0.47585 3 1 pz 0.45816 5 1 pz -0.41180 7 1 s 0.50935 7 3 s -0.35444 8 1 s 0.30173 9 1 s -0.45453 9 3 s 0.28380 11.1 1.00000 0.00000 1 2 s -0.26731 5 2 s 0.48342 5 1 pz 0.44168 5 1 py 0.59030 1.2 1.00000 0.00000 1 1 px 0.37684 2 1 px 0.25681 3 1 px 0.40635 5 1 px 0.53569 2.2 1.00000 0.00000 1 1 px -0.43127 2 1 px 0.53495 3 1 px 0.42200 5 1 px -0.32597 3.2 1.00000 0.00000 1 1 px 0.78169 2 1 px 0.41997 5 1 px -0.72503 4.2 1.00000 0.00000 2 1 px 0.74033 3 1 px -0.85565 5 1 px 0.60683 1.3 2.00000 0.00000 5 1 s 0.99881 2.3 2.00000 0.00000 3 1 s 1.00050 3.3 2.00000 0.00000 1 1 py 0.26398 3 2 s 0.44377 5 2 s 0.78603 4.3 2.00000 0.00000 1 1 py -0.35775 2 1 py 0.30254 3 2 s 0.66835 5 2 s -0.31649 5 1 pz -0.31088 9 1 s 0.38711 5.3 2.00000 0.00000 1 1 py -0.37843 2 1 py -0.40813 3 1 pz 0.56898 5 1 py 0.27137 5 1 pz -0.50965 6.3 2.00000 0.00000 2 1 py -0.42067 3 4 s 0.28035 3 1 py 0.70002 9 1 s 0.68529 9 3 s -0.33427 7.3 1.00000 0.00000 1 1 py -0.28855 5 2 s 0.27757 5 1 py 0.79342 5 1 pz 0.32984 1.4 1.00000 0.00000 3 1 px 0.51667 5 1 px 0.70236 2.4 1.00000 0.00000 3 1 px 0.79115 5 1 px -0.64855 CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.93333793 2 2200 2 02 -0.14491126 2 2020 2 20 -0.11122722 2 2bb0 2 aa 0.09233760 2 2aa0 2 bb 0.09233760 2 2200 2 ab 0.07462770 2 2200 2 ba -0.07462770 2 2ab0 2 ab -0.07229866 2 2ba0 2 ba -0.07229866 2 b20b 2 aa 0.05825849 2 a20a 2 bb 0.05825849 2 2002 2 20 -0.05570239 Energy: -262.85643220 CI Coefficients of symmetry 2 ============================= 2 2200 a 2a 0.89648022 a 22a0 2 20 0.18827681 2 2200 a a2 0.14189654 a 22b0 2 aa 0.12551894 a 22a0 2 ba -0.12377059 a 220a 2 20 -0.11288531 2 2a0a a 2b -0.10090708 2 2020 a 2a -0.09724968 2 2b0a a 2a 0.06874811 2 2002 a 2a -0.06202751 2 2aa0 a 2b -0.05193115 2 0220 a 2a -0.05142936 Energy: -262.69292952 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.856432197344 Nuclear energy 209.25154022 Kinetic energy 262.63365910 One electron energy -769.68765345 Two electron energy 297.57968103 Virial ratio 2.00084823 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93891790 Dipole moment /Debye 0.00000000 0.00000000 -2.38633496 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.692929524614 Nuclear energy 209.25154022 Kinetic energy 262.66228600 One electron energy -769.53581171 Two electron energy 297.59134197 Virial ratio 2.00011667 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.15590200 Dipole moment /Debye 0.00000000 0.00000000 -0.39623740 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> -0.938917902790 au = -2.386334963372 Debye !MCSCF expec <1.2|DMZ|1.2> -0.155901998361 au = -0.396237400994 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59131 5 1 s 0.99915 2.1 2.00000 -11.30701 1 1 s 1.00087 3.1 2.00000 -11.26218 3 1 s 0.99994 4.1 2.00000 -11.24287 2 1 s 0.99946 5.1 2.00000 -1.31473 1 2 s 0.43251 2 4 s -0.30238 3 2 s 0.37210 5 2 s 0.66993 8 3 s 0.31051 9 3 s -0.31047 6.1 2.00000 -1.06529 1 2 s -0.39026 2 2 s 0.59886 3 2 s 0.52777 7.1 2.00000 -0.88575 1 2 s 0.45801 2 2 s 0.45263 3 1 pz -0.36036 5 1 pz 0.40668 7 1 s 0.29666 8 1 s 0.25377 8 3 s -0.27869 8.1 2.00000 -0.71428 1 1 pz 0.33701 3 2 s 0.26585 3 1 py 0.50170 7 1 s 0.41057 9 1 s 0.61564 9.1 2.00000 -0.64092 1 1 pz 0.30318 2 1 pz 0.60346 7 1 s 0.35377 8 1 s -0.67654 10.1 2.00000 -0.55748 1 1 pz 0.47585 3 1 pz 0.45816 5 1 pz -0.41180 7 1 s 0.50935 7 3 s -0.35444 8 1 s 0.30173 9 1 s -0.45453 9 3 s 0.28380 11.1 1.94724 -0.49910 1 2 s -0.26731 5 2 s 0.48342 5 1 pz 0.44168 5 1 py 0.59030 1.2 1.96170 -0.57619 1 1 px 0.38646 3 1 px 0.38465 5 1 px 0.56593 2.2 1.90952 -0.37045 1 1 px -0.40140 2 1 px 0.55253 3 1 px 0.44116 5 1 px -0.30414 3.2 0.11840 0.14100 1 1 px 0.70431 2 1 px 0.59567 3 1 px -0.46184 5 1 px -0.53075 4.2 0.06618 0.36135 1 1 px -0.43244 2 1 px 0.60593 3 1 px -0.76260 5 1 px 0.76985 1.3 2.00000 -15.59132 5 1 s 0.99881 2.3 2.00000 -11.26215 3 1 s 1.00050 3.3 2.00000 -1.19752 1 1 py 0.26398 3 2 s 0.44377 5 2 s 0.78603 4.3 2.00000 -0.88687 1 1 py -0.35775 2 1 py 0.30254 3 2 s 0.66835 5 2 s -0.31649 5 1 pz -0.31088 9 1 s 0.38711 5.3 2.00000 -0.69592 1 1 py -0.37843 2 1 py -0.40813 3 1 pz 0.56898 5 1 py 0.27137 5 1 pz -0.50965 6.3 2.00000 -0.57203 2 1 py -0.42067 3 4 s 0.28035 3 1 py 0.70002 9 1 s 0.68529 9 3 s -0.33427 7.3 1.54935 -0.35885 1 1 py -0.28855 5 2 s 0.27757 5 1 py 0.79342 5 1 pz 0.32984 1.4 1.89868 -0.42324 3 1 px 0.49609 5 1 px 0.71885 2.4 0.54893 0.03389 3 1 px 0.80421 5 1 px -0.63022 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 ============================= 2 2200 2 20 0.92825451 2 2200 2 02 -0.14013861 2 2020 2 20 -0.12691961 2 2200 2 ba -0.10180812 2 2200 2 ab 0.10180812 2 2bb0 2 aa 0.09617339 2 2aa0 2 bb 0.09617339 2 2ab0 2 ab -0.07706140 2 2ba0 2 ba -0.07706140 2 a20a 2 bb 0.06502137 2 b20b 2 aa 0.06502137 2 abba 2 20 -0.05420144 2 baab 2 20 -0.05420144 Energy: -262.85643220 CI Coefficients of symmetry 2 ============================= 2 2200 a 2a 0.89908910 a 220a 2 20 -0.15685533 a 22a0 2 20 0.15070838 2 2200 a a2 0.11879178 a 22a0 2 ba -0.11499810 a 22b0 2 aa 0.11360472 2 2020 a 2a -0.11157589 2 2a0a a 2b -0.08608919 2 2aa0 a 2b -0.08046452 a 220a 2 ba 0.07298124 a 220b 2 aa -0.06429474 2 2ba0 a 2a 0.06284746 2 abba a 2a -0.05540267 2 2b0a a 2a 0.05425767 2 2aa0 a b2 -0.05263287 2 a2b0 a 2a 0.05109114 2 22ba a a0 -0.05007339 Energy: -262.69292952 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 60.89 12.41 48.35 0.01 REAL TIME * 70.73 SEC DISK USED * 9.51 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: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.84 sec, npass= 1 Memory used: 6.38 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85643220 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06129756 Zeroth-order valence energy: -21.55735158 Zeroth-order total energy: -134.36710893 First-order energy: -128.48932327 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06664747 -0.01999424 -262.87642644 -0.01999424 -0.87528937 0.67D-01 0.17D+00 9.77 2 1 1 1.23571726 -0.94634604 -263.80277823 -0.92635180 0.00111572 0.18D-03 0.18D-03 30.45 3 1 1 1.23537421 -0.94713451 -263.80356670 -0.00078847 -0.00069802 0.26D-05 0.43D-06 51.13 4 1 1 1.23546625 -0.94716814 -263.80360033 -0.00003363 0.00001097 0.25D-07 0.96D-08 71.78 5 1 1 1.23546621 -0.94716819 -263.80360039 -0.00000005 -0.00000501 0.47D-09 0.75D-10 92.44 Energies without level shift correction: 5 1 1 1.23546621 -0.87652833 -263.73296052 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00413282 0.00185382 Space S -0.16577534 0.06573320 Space P -0.70662016 0.16787918 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 6.6% 5.0% P 0.2% 77.0% 0.8% Initialization: 7.9% Other: 1.0% Total CPU: 92.4 seconds ===================================== gnormi= 1.00185382 gnorms= 0.06573320 gnormp= 0.16787918 gnorm= 1.23546621 ecorri= -0.00413282 ecorrs= -0.16577534 ecorrp= -0.70662016 ecorr= -0.94716819 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9282545 22222222//022222\\ 0.1665769 2222222220022222/\ 0.1439782 222222222002222202 -0.1401383 222222220202222220 -0.1269207 2222222/20/22222\\ 0.1126206 2222222/\/\2222220 0.0911281 22222222/\022222/\ -0.0579497 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 0.00185382 -0.00413281 0.93823658 Singles 0.06573320 -0.16577544 -0.35827063 Pairs 0.16787918 -0.70662022 -1.52713414 Total 1.23546621 -0.87652847 -0.94716819 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85643220 Nuclear energy 209.25154022 Kinetic energy 263.15919919 One electron energy -769.23127552 Two electron energy 296.17613491 Virial quotient -1.00244871 Correlation energy -0.94716819 !RSPT2 STATE 1.1 Energy -263.803600385601 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.88141087 Dipole moment /Debye 0.00000000 0.00000000 -2.24017625 !RSPT expec <1.1|H|1.1> -263.637089634366 Correlation energy -0.96447640 !RSPT3 STATE 1.1 Energy -263.820908592856 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 468.53 407.64 12.41 48.35 0.01 REAL TIME * 483.59 SEC DISK USED * 9.51 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: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33431 conf 257581 CSFs N-2 el internal: 18023 conf 273004 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.69292952 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257581 Number of internal configurations: 18060 Number of singly external configurations: 21732511 Number of doubly external configurations: 4851392 Total number of contracted configurations: 26601963 Total number of uncontracted configurations: 4285084915 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06129756 Zeroth-order valence energy: -20.91912112 Zeroth-order total energy: -133.72887846 First-order energy: -128.96405107 Diagonal Coupling coefficients finished. Storage:10260839 words, CPU-Time: 0.40 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.08457284 -0.02537185 -262.71830138 -0.02537185 -0.89676584 0.85D-01 0.17D+00 4.41 2 1 1 1.25652050 -0.97477855 -263.66770808 -0.94940670 0.00124889 0.29D-03 0.17D-03 39.48 3 1 1 1.25618309 -0.97563637 -263.66856590 -0.00085782 -0.00074728 0.42D-05 0.45D-06 74.53 4 1 1 1.25628718 -0.97567462 -263.66860415 -0.00003825 0.00000921 0.76D-07 0.11D-07 109.60 5 1 1 1.25629101 -0.97567586 -263.66860539 -0.00000124 -0.00000601 0.23D-08 0.13D-09 144.56 6 1 1 1.25629158 -0.97567603 -263.66860556 -0.00000017 0.00000012 0.10D-09 0.47D-11 179.52 7 1 1 1.25629171 -0.97567607 -263.66860559 -0.00000004 -0.00000008 0.40D-11 0.16D-12 214.55 Energies without level shift correction: 7 1 1 1.25629171 -0.89878855 -263.59171808 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00477206 0.00319284 Space S -0.19035829 0.08366644 Space P -0.70365821 0.16943242 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.7% 7.3% P 0.1% 84.1% 0.5% Initialization: 0.4% Other: 0.9% Total CPU: 214.6 seconds ===================================== gnormi= 1.00319284 gnorms= 0.08366644 gnormp= 0.16943242 gnorm= 1.25629171 ecorri= -0.00477206 ecorrs= -0.19035829 ecorrp= -0.70365821 ecorr= -0.97567607 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2/ 0.8990890 222222/220/2222220 -0.1568553 222222/22/02222220 0.1507090 222222/22/022222\/ -0.1463618 222222222002222//2 0.1187915 222222220202222/2/ -0.1115758 22222222/0/2222/2\ -0.0994072 22222222//02222/2\ -0.0929128 222222/220/22222\/ 0.0926459 2222222/\/\2222/2/ 0.0918308 222222/22\022222// 0.0697870 22222222//02222/\2 -0.0607753 2222222/2/02222/2\ -0.0544637 222222222/\2222//0 0.0538046 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 0.00319284 -0.00477206 0.96531549 Singles 0.08366644 -0.19035828 -0.41328524 Pairs 0.16943242 -0.70365821 -1.52770631 Total 1.25629171 -0.89878855 -0.97567607 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.69292952 Nuclear energy 209.25154022 Kinetic energy 263.26713266 One electron energy -769.05662257 Two electron energy 296.13647676 Virial quotient -1.00152496 Correlation energy -0.97567607 !RSPT2 STATE 1.2 Energy -263.668605591379 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.20033136 Dipole moment /Debye 0.00000000 0.00000000 -0.50915817 !RSPT expec <1.2|H|1.2> -263.468431561178 Correlation energy -0.97425679 !RSPT3 STATE 1.2 Energy -263.667186311239 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1175.79 707.26 407.64 12.41 48.35 0.01 REAL TIME * 1198.66 SEC DISK USED * 9.51 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: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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 -262.85643220 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.52D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06129756 Zeroth-order valence energy: -14.18249391 Zeroth-order total energy: -126.99225125 First-order energy: -135.86418095 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06235327 -0.01870598 -262.87513818 -0.01870598 -0.86958549 0.62D-01 0.17D+00 3.12 2 1 1 1.23073164 -0.93936991 -263.79580211 -0.92066393 0.00093777 0.14D-03 0.16D-03 23.77 3 1 1 1.23038092 -0.94008471 -263.79651691 -0.00071480 -0.00063995 0.20D-05 0.35D-06 44.48 4 1 1 1.23046695 -0.94011554 -263.79654774 -0.00003083 0.00000758 0.14D-07 0.73D-08 65.15 5 1 1 1.23046683 -0.94011555 -263.79654775 -0.00000001 -0.00000420 0.22D-09 0.47D-10 85.79 Energies without level shift correction: 5 1 1 1.23046683 -0.87097551 -263.72740770 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00402630 0.00174736 Space S -0.16167011 0.06174541 Space P -0.70527909 0.16697406 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 7.1% 5.4% P 0.2% 82.9% 0.8% Initialization: 0.8% Other: 1.1% Total CPU: 85.8 seconds ===================================== gnormi= 1.00174736 gnorms= 0.06174541 gnormp= 0.16697406 gnorm= 1.23046683 ecorri= -0.00402630 ecorrs= -0.16167011 ecorrp= -0.70527909 ecorr= -0.94011555 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9282545 22222222//022222\\ 0.1665769 2222222220022222/\ 0.1439782 222222222002222202 -0.1401383 222222220202222220 -0.1269207 2222222/20/22222\\ 0.1126206 2222222/\/\2222220 0.0911281 22222222/\022222/\ -0.0579497 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 0.00174736 -0.00402629 0.93142381 Singles 0.06174541 -0.16167016 -0.34900777 Pairs 0.16697406 -0.70527913 -1.52253159 Total 1.23046683 -0.87097558 -0.94011555 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85643220 Nuclear energy 209.25154022 Kinetic energy 263.16398460 One electron energy -769.24138986 Two electron energy 296.19330189 Virial quotient -1.00240368 Correlation energy -0.94011555 !RSPT2 STATE 1.1 Energy -263.796547750783 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.89132411 Dipole moment /Debye 0.00000000 0.00000000 -2.26537154 !RSPT expec <1.1|H|1.1> -263.640085877843 Correlation energy -0.96426024 !RSPT3 STATE 1.1 Energy -263.820692433585 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.42 500 610 700 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 * 1577.34 401.55 707.26 407.64 12.41 48.35 0.01 REAL TIME * 1604.13 SEC DISK USED * 9.51 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: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33431 conf 257581 CSFs N-2 el internal: 18023 conf 273004 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: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.69292952 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257581 Number of internal configurations: 18060 Number of singly external configurations: 21732511 Number of doubly external configurations: 4851392 Total number of contracted configurations: 26601963 Total number of uncontracted configurations: 4285084915 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06129756 Zeroth-order valence energy: -13.79481607 Zeroth-order total energy: -126.60457342 First-order energy: -136.08835611 Diagonal Coupling coefficients finished. Storage:10260839 words, CPU-Time: 0.40 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.07214709 -0.02164413 -262.71457365 -0.02164413 -0.88094472 0.72D-01 0.17D+00 4.39 2 1 1 1.24064914 -0.95410121 -263.64703074 -0.93245709 0.00103980 0.18D-03 0.14D-03 39.47 3 1 1 1.24014098 -0.95474578 -263.64767530 -0.00064456 -0.00061653 0.20D-05 0.29D-06 74.57 4 1 1 1.24023211 -0.95477774 -263.64770727 -0.00003197 0.00000531 0.14D-07 0.61D-08 109.67 5 1 1 1.24023259 -0.95477793 -263.64770746 -0.00000019 -0.00000390 0.24D-09 0.32D-10 144.66 6 1 1 1.24023306 -0.95477807 -263.64770759 -0.00000014 0.00000003 0.32D-11 0.75D-12 179.62 Energies without level shift correction: 6 1 1 1.24023306 -0.88270815 -263.57563768 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00425643 0.00235390 Space S -0.17952506 0.07151270 Space P -0.69892666 0.16636646 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 5.8% 7.3% P 0.1% 83.7% 0.5% Initialization: 0.4% Other: 0.9% Total CPU: 179.6 seconds ===================================== gnormi= 1.00235390 gnorms= 0.07151270 gnormp= 0.16636646 gnorm= 1.24023306 ecorri= -0.00425643 ecorrs= -0.17952506 ecorrp= -0.69892666 ecorr= -0.95477807 Reference coefficients greater than 0.0500000 ============================================= 222222222002222/2/ 0.8990890 222222/220/2222220 -0.1568553 222222/22/02222220 0.1507090 222222/22/022222\/ -0.1463618 222222222002222//2 0.1187915 222222220202222/2/ -0.1115758 22222222/0/2222/2\ -0.0994072 22222222//02222/2\ -0.0929128 222222/220/22222\/ 0.0926459 2222222/\/\2222/2/ 0.0918308 222222/22\022222// 0.0697870 22222222//02222/\2 -0.0607753 2222222/2/02222/2\ -0.0544637 222222222/\2222//0 0.0538046 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 0.00235390 -0.00425643 0.94557011 Singles 0.07151270 -0.17952503 -0.38836523 Pairs 0.16636646 -0.69892664 -1.51198295 Total 1.24023306 -0.88270810 -0.95477807 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.69292952 Nuclear energy 209.25154022 Kinetic energy 263.25907020 One electron energy -769.08367736 Two electron energy 296.18442955 Virial quotient -1.00147625 Correlation energy -0.95477807 !RSPT2 STATE 1.2 Energy -263.647707593272 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.19527836 Dipole moment /Debye 0.00000000 0.00000000 -0.49631558 !RSPT expec <1.2|H|1.2> -263.477650810452 Correlation energy -0.97323726 !RSPT3 STATE 1.2 Energy -263.666166788301 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.42 500 610 700 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 * 2249.18 671.84 401.55 707.26 407.64 12.41 48.35 0.01 REAL TIME * 2282.53 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.666166788301 RS3 RS3 RS3 RS3 MULTI -263.66616679 -263.82069243 -263.66718631 -263.82090859 -262.69292952 ********************************************************************************************************************************** Molpro calculation terminated