Working directory : /state/partition1/1196554/molpro.KHBweU0Xx4/ Global scratch directory : /state/partition1/1196554/molpro.KHBweU0Xx4/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196554/molpro.KHBweU0Xx4/ id : irsamc Nodes nprocs compute-12-2.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 ***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1,1B2 calculation adding 3 3px memory,2000,m file,2,pyrim_sa2cas9_avtz_b2.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,11,6,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} Commands initialized (810), CPU time= 0.00 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 * pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1,1B2 calculation adding 3 3px 64 bit serial version DATE: 27-Jan-22 TIME: 09:58:36 ********************************************************************************************************************************** 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_sa2cas9_avtz_b2.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) = -0.93730291 -0.83519685 _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) = -262.86770286 -262.67384560 _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) = 1.42743509 1.42743509 _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 = -0.37489154 _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 0.02 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: 11.72 SEC, REAL TIME: 15.90 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.35 SEC, REAL TIME: 8.28 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 * 49.00 48.88 0.02 REAL TIME * 57.68 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: 18 ( 11 0 7 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 1228 (3496 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2622 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 540 active/virtual ) Total number of variables: 9678 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 18 48 0 -262.77077423 -262.77077423 -0.00000000 0.00002131 0.00000001 0.00000003 0.27E-04 7.69 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07) Final energy: -262.77077423 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99909 2.1 2.00000 0.00000 1 1 s 1.00079 3.1 2.00000 0.00000 3 1 s 1.00048 4.1 2.00000 0.00000 2 1 s 0.99996 5.1 2.00000 0.00000 1 2 s 0.42455 2 4 s -0.30584 3 2 s 0.38723 5 2 s 0.65952 8 3 s 0.30934 9 3 s -0.31360 6.1 2.00000 0.00000 1 2 s -0.37993 2 2 s 0.60623 3 2 s 0.51600 7.1 2.00000 0.00000 1 2 s 0.48845 2 2 s 0.42186 3 1 pz -0.34128 5 1 pz 0.36343 7 1 s 0.29167 8 3 s -0.26269 8.1 2.00000 0.00000 1 1 pz 0.34585 3 1 py 0.46782 5 1 py 0.27058 7 1 s 0.36316 9 1 s 0.53222 9.1 2.00000 0.00000 1 1 pz 0.26207 2 1 pz 0.55035 3 2 s 0.31116 5 2 s -0.30162 7 1 s 0.36107 8 1 s -0.66286 10.1 2.00000 0.00000 1 1 pz 0.49230 3 1 pz 0.31241 3 1 py -0.30431 5 1 py 0.45071 7 1 s 0.42284 7 3 s -0.29429 9 1 s -0.52804 9 3 s 0.33792 11.1 2.00000 0.00000 2 1 pz 0.29429 3 1 pz -0.37786 5 2 s 0.35746 5 1 pz 0.58806 5 1 py 0.35870 7 1 s -0.36288 8 1 s -0.29713 1.2 1.00000 0.00000 1 1 px 0.34417 2 1 px 0.29700 3 1 px 0.43858 5 1 px 0.50349 2.2 1.00000 0.00000 1 1 px -0.45959 2 1 px 0.54526 3 1 px 0.36183 5 1 px -0.35898 3.2 1.00000 0.00000 1 1 px 0.67256 2 1 px 0.53403 3 1 px -0.45825 5 1 px -0.43691 4.2 1.00000 0.00000 1 1 px -0.48532 2 1 px 0.54935 3 1 px -0.74229 5 1 px 0.79912 5.2 1.00000 0.00000 2 1 px -1.05992 2 3 px 0.99440 5 1 px 0.53252 5 3 px -0.39939 6.2 1.00000 0.00000 1 1 px -0.66795 2 1 px -0.30508 2 3 px 0.52628 3 1 px -0.61125 5 1 px -0.77606 5 3 px 0.98892 1.3 2.00000 0.00000 5 1 s 0.99875 2.3 2.00000 0.00000 3 1 s 1.00048 3.3 2.00000 0.00000 1 1 py 0.26091 3 2 s 0.45716 5 2 s 0.77688 4.3 2.00000 0.00000 1 1 py -0.34189 2 1 py 0.31621 3 2 s 0.67253 5 2 s -0.33225 5 1 pz -0.28719 9 1 s 0.39565 5.3 2.00000 0.00000 1 1 py -0.39965 2 1 py -0.40904 3 1 pz 0.55982 5 1 py 0.30270 5 1 pz -0.49374 6.3 2.00000 0.00000 2 1 py -0.34806 3 4 s 0.28470 3 1 py 0.65422 5 1 pz 0.31841 9 1 s 0.63952 9 3 s -0.31881 7.3 2.00000 0.00000 1 1 py -0.30248 2 1 py 0.30509 3 1 py -0.26329 5 1 py 0.74782 5 1 pz 0.27228 9 1 s -0.32614 1.4 1.00000 0.00000 3 1 px 0.55089 5 1 px 0.67660 2.4 1.00000 0.00000 3 1 px 0.78356 5 1 px -0.66320 3.4 1.00000 0.00000 1 2 d2- 0.26109 5 1 px -1.18540 5 3 px 0.89597 5 4 px 0.33974 CI Coefficients of symmetry 1 ============================= 220000 200 0.93962157 220000 020 -0.13596784 202000 200 -0.13410891 2aa000 bb0 0.09265615 2bb000 aa0 0.09265615 2ab000 ab0 -0.07712056 2ba000 ba0 -0.07712056 a20a00 bb0 0.06340139 b20b00 aa0 0.06340139 baab00 200 -0.06034724 abba00 200 -0.06034724 Energy: -262.86770284 CI Coefficients of symmetry 3 ============================= 2b0000 2a0 -0.49897515 2a0000 2b0 0.49897515 22a000 b00 0.38344410 22b000 a00 -0.38344410 b20000 a20 0.11280780 a20000 b20 -0.11280780 aba000 2b0 -0.11097067 bab000 2a0 -0.11097067 200a00 2b0 0.10641237 200b00 2a0 -0.10641237 baa000 2b0 0.10327594 abb000 2a0 0.10327594 a22000 b00 0.09742012 b22000 a00 -0.09742012 2aab00 b00 0.09726459 2bba00 a00 0.09726459 220a00 0b0 -0.09404784 220b00 0a0 0.09404784 2bab00 a00 -0.08849348 2aba00 b00 -0.08849348 0a2000 2b0 -0.05548906 0b2000 2a0 0.05548906 2b0200 0a0 0.05140970 2a0200 0b0 -0.05140970 02a000 b20 -0.05094960 02b000 a20 0.05094960 Energy: -262.67384562 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.867702836911 Nuclear energy 209.25154022 Kinetic energy 262.55749316 One electron energy -769.67898584 Two electron energy 297.55974278 Virial ratio 2.00118149 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.93730358 Dipole moment /Debye 0.00000000 0.00000000 -2.38223204 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.673845624947 Nuclear energy 209.25154022 Kinetic energy 263.06713944 One electron energy -769.50413469 Two electron energy 297.57874885 Virial ratio 1.99850497 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.83519636 Dipole moment /Debye 0.00000000 0.00000000 -2.12271835 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> -0.937303583702 au = -2.382232042266 Debye !MCSCF expec <1.3|DMZ|1.3> -0.835196355888 au = -2.122718354199 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.374892602103 au = -0.952819539652 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57238 5 1 s 0.99909 2.1 2.00000 -11.29800 1 1 s 1.00079 3.1 2.00000 -11.27625 3 1 s 1.00048 4.1 2.00000 -11.24737 2 1 s 0.99996 5.1 2.00000 -1.31190 1 2 s 0.42455 2 4 s -0.30584 3 2 s 0.38723 5 2 s 0.65952 8 3 s 0.30934 9 3 s -0.31360 6.1 2.00000 -1.07143 1 2 s -0.37993 2 2 s 0.60623 3 2 s 0.51600 7.1 2.00000 -0.88909 1 2 s 0.48845 2 2 s 0.42186 3 1 pz -0.34128 5 1 pz 0.36343 7 1 s 0.29167 8 3 s -0.26269 8.1 2.00000 -0.73390 1 1 pz 0.34585 3 1 py 0.46782 5 1 py 0.27058 7 1 s 0.36316 9 1 s 0.53222 9.1 2.00000 -0.65186 1 1 pz 0.26207 2 1 pz 0.55035 3 2 s 0.31116 5 2 s -0.30162 7 1 s 0.36107 8 1 s -0.66286 10.1 2.00000 -0.58200 1 1 pz 0.49230 3 1 pz 0.31241 3 1 py -0.30431 5 1 py 0.45071 7 1 s 0.42284 7 3 s -0.29429 9 1 s -0.52804 9 3 s 0.33792 11.1 2.00000 -0.47502 2 1 pz 0.29429 3 1 pz -0.37786 5 2 s 0.35746 5 1 pz 0.58806 5 1 py 0.35870 7 1 s -0.36288 8 1 s -0.29713 1.2 1.91054 -0.55228 1 1 px 0.35816 2 1 px 0.25129 3 1 px 0.40938 5 1 px 0.52145 2.2 1.61723 -0.33344 1 1 px -0.42617 2 1 px 0.53915 3 1 px 0.39435 5 1 px -0.31681 3.2 0.26914 0.09429 1 1 px 0.67496 2 1 px 0.43162 3 1 px -0.48449 5 1 px -0.35270 4.2 0.07416 0.36169 1 1 px -0.56043 2 1 px 0.53461 3 1 px -0.77872 5 1 px 0.72165 5.2 0.00499 0.52576 1 1 px -0.42504 2 1 px -1.04466 2 3 px 1.06183 2 4 px 0.25282 3 1 px -0.48647 5 3 px 0.40401 6.2 0.00554 0.71995 1 1 px -0.45928 2 1 px 0.52129 2 3 px -0.30685 3 1 px -0.29470 5 1 px -1.02609 5 3 px 0.98577 1.3 2.00000 -15.57240 5 1 s 0.99875 2.3 2.00000 -11.27623 3 1 s 1.00048 3.3 2.00000 -1.19453 1 1 py 0.26091 3 2 s 0.45716 5 2 s 0.77688 4.3 2.00000 -0.89146 1 1 py -0.34189 2 1 py 0.31621 3 2 s 0.67253 5 2 s -0.33225 5 1 pz -0.28719 9 1 s 0.39565 5.3 2.00000 -0.69878 1 1 py -0.39965 2 1 py -0.40904 3 1 pz 0.55982 5 1 py 0.30270 5 1 pz -0.49374 6.3 2.00000 -0.58964 2 1 py -0.34806 3 4 s 0.28470 3 1 py 0.65422 5 1 pz 0.31841 9 1 s 0.63952 9 3 s -0.31881 7.3 2.00000 -0.41749 1 1 py -0.30248 2 1 py 0.30509 3 1 py -0.26329 5 1 py 0.74782 5 1 pz 0.27228 9 1 s -0.32614 1.4 1.72512 -0.38758 3 1 px 0.53689 5 1 px 0.66754 2.4 0.38522 0.05829 3 1 px 0.78934 5 1 px -0.53558 3.4 0.00807 0.80779 1 2 d2- 0.25625 5 1 px -1.25314 5 3 px 0.88604 5 4 px 0.32861 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 ============================= 220000 200 0.93932676 220000 020 -0.13095959 202000 200 -0.12749346 2aa000 bb0 0.09012956 2bb000 aa0 0.09012956 2ab000 ab0 -0.07653048 2ba000 ba0 -0.07653048 a20a00 bb0 0.06171988 b20b00 aa0 0.06171988 baab00 200 -0.05848237 abba00 200 -0.05848237 200000 220 -0.05150115 Energy: -262.86770284 CI Coefficients of symmetry 3 ============================= 2b0000 2a0 -0.49516851 2a0000 2b0 0.49516851 22a000 b00 0.38467598 22b000 a00 -0.38467598 200a00 2b0 0.10949428 200b00 2a0 -0.10949428 b20000 a20 0.10913739 a20000 b20 -0.10913739 aba000 2b0 -0.10580119 bab000 2a0 -0.10580119 baa000 2b0 0.10367751 abb000 2a0 0.10367751 220a00 0b0 -0.09266147 220b00 0a0 0.09266147 2aab00 b00 0.09220385 2bba00 a00 0.09220385 a22000 b00 0.09149985 b22000 a00 -0.09149985 2bab00 a00 -0.08689821 2aba00 b00 -0.08689821 0a2000 2b0 -0.05283662 0b2000 2a0 0.05283662 Energy: -262.67384562 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 * 62.60 13.60 48.88 0.02 REAL TIME * 72.37 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: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 5.22 sec, npass= 1 Memory used: 8.38 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.86770284 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 72564846 Number of doubly external configurations: 6432195 Total number of contracted configurations: 79454633 Total number of uncontracted configurations:10091458398 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06153176 Zeroth-order valence energy: -21.55553259 Zeroth-order total energy: -134.36552413 First-order energy: -128.50217871 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07435025 -0.02230508 -262.89000791 -0.02230508 -0.86293983 0.74D-01 0.16D+00 179.71 2 1 1 1.23103487 -0.93274910 -263.80045194 -0.91044403 0.00185896 0.13D-03 0.39D-03 370.22 3 1 1 1.23070947 -0.93425916 -263.80196199 -0.00151005 -0.00130411 0.12D-04 0.24D-05 559.78 4 1 1 1.23082131 -0.93432944 -263.80203228 -0.00007029 0.00005438 0.98D-07 0.35D-06 750.03 5 1 1 1.23083652 -0.93433521 -263.80203805 -0.00000577 -0.00003135 0.17D-07 0.36D-08 941.40 6 1 1 1.23083901 -0.93433601 -263.80203884 -0.00000080 0.00000154 0.22D-09 0.62D-09 1175.43 7 1 1 1.23083976 -0.93433623 -263.80203907 -0.00000023 -0.00000104 0.36D-10 0.11D-10 1399.60 Energies without level shift correction: 7 1 1 1.23083976 -0.86508430 -263.73278714 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00679914 0.00297393 Space S -0.19510433 0.07322152 Space P -0.66318083 0.15464432 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.2% S 9.2% 5.8% P 0.0% 71.8% 0.1% Initialization: 1.9% Other: 1.0% Total CPU: 1399.6 seconds ===================================== gnormi= 1.00297393 gnorms= 0.07322152 gnormp= 0.15464432 gnorm= 1.23083976 ecorri= -0.00679914 ecorrs= -0.19510433 ecorrp= -0.66318083 ecorr= -0.93433623 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9393268 22222222//00022222\\0 0.1561090 222222222000022222020 -0.1309596 222222220200022222200 -0.1274932 2222222/20/0022222\\0 0.1069020 2222222/\/\0022222200 0.0988634 22222222/\00022222/\0 -0.0629315 222222220000022222220 -0.0515010 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 0.00297393 -0.00679914 0.91964942 Singles 0.07322152 -0.19510433 -0.42144574 Pairs 0.15464432 -0.66318087 -1.43253992 Total 1.23083976 -0.86508434 -0.93433623 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.86770284 Nuclear energy 209.25154022 Kinetic energy 263.12575426 One electron energy -769.22176451 Two electron energy 296.16818522 Virial quotient -1.00257020 Correlation energy -0.93433623 !RSPT2 STATE 1.1 Energy -263.802039070229 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92570613 Dipole moment /Debye 0.00000000 0.00000000 -2.35275618 !RSPT expec <1.1|H|1.1> -263.643529507803 Correlation energy -0.95491841 !RSPT3 STATE 1.1 Energy -263.822621245328 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 * 9600.61 9538.01 13.60 48.88 0.02 REAL TIME * 9635.89 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 746 conf 1228 CSFs N elec internal: 248928 conf 971712 CSFs N-1 el internal: 189414 conf 1157562 CSFs N-2 el internal: 69186 conf 628878 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67384562 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1157562 Number of internal configurations: 449314 Number of singly external configurations: 70504248 Number of doubly external configurations: 6432195 Total number of contracted configurations: 77385757 Total number of uncontracted configurations: 9991123284 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06153176 Zeroth-order valence energy: -20.87675943 Zeroth-order total energy: -133.68675096 First-order energy: -128.98709466 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4652598 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 1.08300317 -0.02490095 -262.69874657 -0.02490095 -0.86995944 0.83D-01 0.16D+00 202.35 2 1 1 1.24459201 -0.94330733 -263.61715295 -0.91840638 0.00190182 0.18D-03 0.47D-03 443.81 3 1 1 1.24422702 -0.94500181 -263.61884743 -0.00169448 -0.00146143 0.18D-04 0.35D-05 691.40 4 1 1 1.24436490 -0.94509100 -263.61893662 -0.00008919 0.00007057 0.18D-06 0.65D-06 942.89 5 1 1 1.24438377 -0.94509855 -263.61894418 -0.00000756 -0.00004150 0.43D-07 0.88D-08 1211.57 6 1 1 1.24438717 -0.94509967 -263.61894530 -0.00000112 0.00000238 0.77D-09 0.23D-08 1466.18 7 1 1 1.24438843 -0.94510005 -263.61894568 -0.00000038 -0.00000167 0.21D-09 0.61D-10 1699.66 8 1 1 1.24438858 -0.94510010 -263.61894573 -0.00000005 0.00000010 0.74D-11 0.15D-10 1943.04 Energies without level shift correction: 8 1 1 1.24438858 -0.87178353 -263.54562915 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00688317 0.00334617 Space S -0.19261993 0.08174725 Space P -0.67228043 0.15929516 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 7.7% 5.1% P 0.0% 76.4% 0.1% Initialization: 1.0% Other: 0.9% Total CPU: 1943.0 seconds ===================================== gnormi= 1.00334617 gnorms= 0.08174725 gnormp= 0.15929516 gnorm= 1.24438858 ecorri= -0.00688317 ecorrs= -0.19261993 ecorrp= -0.67228043 ecorr= -0.94510010 Reference coefficients greater than 0.0500000 ============================================= 22222222/0000222222\0 0.7002739 222222222/00022222\00 0.5440142 2222222/\/000222222\0 -0.2094787 22222222//\0022222\00 0.1597018 2222222200/00222222\0 0.1548483 2222222/2000022222\20 -0.1543434 2222222220/00222220\0 -0.1310432 2222222/2200022222\00 0.1294004 22222222/\/0022222\00 -0.0815926 22222220/2000222222\0 -0.0747222 22222222/0200222220\0 -0.0697878 222222202/00022222\20 -0.0696467 222222220/20022222\00 -0.0624219 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00334617 -0.00688317 0.93017590 Singles 0.08174725 -0.19261991 -0.41763832 Pairs 0.15929516 -0.67228034 -1.45763768 Total 1.24438858 -0.87178342 -0.94510010 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67384562 Nuclear energy 209.25154022 Kinetic energy 263.58250255 One electron energy -768.98598903 Two electron energy 296.11550308 Virial quotient -1.00013826 Correlation energy -0.94510010 !RSPT2 STATE 1.3 Energy -263.618945725112 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.82742022 Dipole moment /Debye 0.00000000 0.00000000 -2.10295469 !RSPT expec <1.3|H|1.3> -263.438656744321 Correlation energy -0.95172222 !RSPT3 STATE 1.3 Energy -263.625567847654 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 * 19663.24 10062.63 9538.01 13.60 48.88 0.02 REAL TIME * 19726.91 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: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.86770284 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 72564846 Number of doubly external configurations: 6432195 Total number of contracted configurations: 79454633 Total number of uncontracted configurations:10091458398 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06153176 Zeroth-order valence energy: -14.17174425 Zeroth-order total energy: -126.98173579 First-order energy: -135.88596705 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 18.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07083873 -0.02125162 -262.88895445 -0.02125162 -0.85821865 0.71D-01 0.16D+00 190.58 2 1 1 1.22679969 -0.92674706 -263.79444989 -0.90549544 0.00184156 0.13D-03 0.37D-03 428.99 3 1 1 1.22644721 -0.92819288 -263.79589572 -0.00144582 -0.00125452 0.11D-04 0.22D-05 677.99 4 1 1 1.22655662 -0.92826021 -263.79596304 -0.00006732 0.00005245 0.88D-07 0.31D-06 904.81 5 1 1 1.22656935 -0.92826512 -263.79596796 -0.00000491 -0.00002931 0.14D-07 0.31D-08 1123.41 6 1 1 1.22657172 -0.92826587 -263.79596871 -0.00000075 0.00000144 0.17D-09 0.50D-09 1357.90 7 1 1 1.22657234 -0.92826606 -263.79596890 -0.00000019 -0.00000093 0.27D-10 0.82D-11 1579.82 Energies without level shift correction: 7 1 1 1.22657234 -0.86029436 -263.72799719 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00665423 0.00282037 Space S -0.19144040 0.06974512 Space P -0.66219973 0.15400685 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 8.4% 5.3% P 0.0% 73.9% 0.1% Initialization: 1.4% Other: 0.9% Total CPU: 1579.8 seconds ===================================== gnormi= 1.00282037 gnorms= 0.06974512 gnormp= 0.15400685 gnorm= 1.22657234 ecorri= -0.00665423 ecorrs= -0.19144040 ecorrp= -0.66219973 ecorr= -0.92826606 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9393268 22222222//00022222\\0 0.1561090 222222222000022222020 -0.1309596 222222220200022222200 -0.1274932 2222222/20/0022222\\0 0.1069020 2222222/\/\0022222200 0.0988634 22222222/\00022222/\0 -0.0629315 222222220000022222220 -0.0515010 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 0.00282037 -0.00665423 0.91390614 Singles 0.06974512 -0.19144041 -0.41313215 Pairs 0.15400685 -0.66219976 -1.42904005 Total 1.22657234 -0.86029439 -0.92826606 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.86770284 Nuclear energy 209.25154022 Kinetic energy 263.12043622 One electron energy -769.22530664 Two electron energy 296.17779753 Virial quotient -1.00256739 Correlation energy -0.92826606 !RSPT2 STATE 1.1 Energy -263.795968896805 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92713988 Dipole moment /Debye 0.00000000 0.00000000 -2.35640016 !RSPT expec <1.1|H|1.1> -263.646320118018 Correlation energy -0.95503050 !RSPT3 STATE 1.1 Energy -263.822733341416 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 * 29376.85 9713.61 10062.63 9538.01 13.60 48.88 0.02 REAL TIME * 29465.34 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 746 conf 1228 CSFs N elec internal: 248928 conf 971712 CSFs N-1 el internal: 189414 conf 1157562 CSFs N-2 el internal: 69186 conf 628878 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67384562 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1157562 Number of internal configurations: 449314 Number of singly external configurations: 70504248 Number of doubly external configurations: 6432195 Total number of contracted configurations: 77385757 Total number of uncontracted configurations: 9991123284 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06153176 Zeroth-order valence energy: -13.83604014 Zeroth-order total energy: -126.64603168 First-order energy: -136.02781395 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 20.47 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4652598 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 1.06847586 -0.02054276 -262.69438838 -0.02054276 -0.85341829 0.68D-01 0.16D+00 203.77 2 1 1 1.22694614 -0.92148271 -263.59532833 -0.90093995 0.00182918 0.15D-03 0.39D-03 459.56 3 1 1 1.22649744 -0.92295671 -263.59680233 -0.00147400 -0.00129079 0.13D-04 0.27D-05 717.60 4 1 1 1.22662124 -0.92303244 -263.59687806 -0.00007573 0.00006090 0.12D-06 0.40D-06 971.29 5 1 1 1.22663144 -0.92303681 -263.59688243 -0.00000437 -0.00003301 0.20D-07 0.43D-08 1210.47 6 1 1 1.22663418 -0.92303769 -263.59688331 -0.00000088 0.00000183 0.27D-09 0.81D-09 1445.56 7 1 1 1.22663478 -0.92303787 -263.59688349 -0.00000018 -0.00000114 0.52D-10 0.13D-10 1700.26 Energies without level shift correction: 7 1 1 1.22663478 -0.85504743 -263.52889306 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00639819 0.00280059 Space S -0.18063418 0.06737196 Space P -0.66801507 0.15646223 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.9% S 7.7% 5.0% P 0.0% 75.0% 0.1% Initialization: 1.4% Other: 0.9% Total CPU: 1700.3 seconds ===================================== gnormi= 1.00280059 gnorms= 0.06737196 gnormp= 0.15646223 gnorm= 1.22663478 ecorri= -0.00639819 ecorrs= -0.18063418 ecorrp= -0.66801507 ecorr= -0.92303787 Reference coefficients greater than 0.0500000 ============================================= 22222222/0000222222\0 0.7002739 222222222/00022222\00 0.5440142 2222222/\/000222222\0 -0.2094787 22222222//\0022222\00 0.1597018 2222222200/00222222\0 0.1548483 2222222/2000022222\20 -0.1543434 2222222220/00222220\0 -0.1310432 2222222/2200022222\00 0.1294004 22222222/\/0022222\00 -0.0815926 22222220/2000222222\0 -0.0747222 22222222/0200222220\0 -0.0697878 222222202/00022222\20 -0.0696467 222222220/20022222\00 -0.0624219 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00280059 -0.00639819 0.90922404 Singles 0.06737196 -0.18063419 -0.38999518 Pairs 0.15646223 -0.66801512 -1.44226672 Total 1.22663478 -0.85504749 -0.92303787 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67384562 Nuclear energy 209.25154022 Kinetic energy 263.58901808 One electron energy -769.04020255 Two electron energy 296.19177883 Virial quotient -1.00002984 Correlation energy -0.92303787 !RSPT2 STATE 1.3 Energy -263.596883491421 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.83475836 Dipole moment /Debye 0.00000000 0.00000000 -2.12160514 !RSPT expec <1.3|H|1.3> -263.448373622032 Correlation energy -0.95006308 !RSPT3 STATE 1.3 Energy -263.623908708742 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 * 39196.07 9819.22 9713.61 10062.63 9538.01 13.60 48.88 0.02 REAL TIME * 39310.54 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.623908708742 RS3 RS3 RS3 RS3 MULTI -263.62390871 -263.82273334 -263.62556785 -263.82262125 -262.67384562 ********************************************************************************************************************************** Molpro calculation terminated