Working directory : /state/partition2/1196541/molpro.ktkXtRLdpi/ Global scratch directory : /state/partition2/1196541/molpro.ktkXtRLdpi/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196541/molpro.ktkXtRLdpi/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrimidine, CASPT2(10,9)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(n,3s) calculation memory,2000,m file,2,pyrim_sa3cas9_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,12,4,7,2 closed,10,0,6,0 wf,42,1,0 wf,42,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrimidine, CASPT2(10,9)/aug-cc-pVTZ 1A1,1B2(pi,pi*),2B2(n,3s) calcula 64 bit serial version DATE: 27-Jan-22 TIME: 09:30:35 ********************************************************************************************************************************** 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_sa3cas9_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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.98162407 -0.93260482 0.70994827 _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(1:3) = -262.85623700 -262.66074064 -262.60402711 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 6.77015577 6.77015577 6.77015577 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -2.24155828 -2.24155828 -2.24155828 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = 0.27308706 0.16922379 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.00096379 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 * 0.13 0.03 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: 11.76 SEC, REAL TIME: 16.36 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.62 SEC, REAL TIME: 9.91 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 * 50.37 50.24 0.03 REAL TIME * 59.87 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: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 67 101 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1380 (3996 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 1308 (3960 determinants, 15876 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2591 ( 26 closed/active, 1846 closed/virtual, 0 active/active, 719 active/virtual ) Total number of variables: 14507 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 46 0 -262.70700158 -262.70700158 -0.00000000 0.00002907 0.00000000 0.00000002 0.14E-06 7.45 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08) Final energy: -262.70700158 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99914 2.1 2.00000 0.00000 1 1 s 1.00083 3.1 2.00000 0.00000 3 1 s 1.00061 4.1 2.00000 0.00000 2 1 s 1.00011 5.1 2.00000 0.00000 1 2 s 0.43202 2 4 s -0.29763 3 2 s 0.38119 5 2 s 0.65986 8 3 s 0.30586 9 3 s -0.30913 6.1 2.00000 0.00000 1 2 s -0.39161 2 2 s 0.59963 3 2 s 0.52830 7.1 2.00000 0.00000 1 2 s 0.45600 2 2 s 0.45462 3 1 pz -0.36581 5 1 pz 0.41729 7 1 s 0.28614 8 3 s -0.27517 8.1 2.00000 0.00000 1 1 pz 0.32155 3 2 s 0.26536 3 1 py 0.51485 7 1 s 0.38947 9 1 s 0.62052 9.1 2.00000 0.00000 1 1 pz 0.32131 2 1 pz 0.60133 7 1 s 0.36843 8 1 s -0.66951 10.1 2.00000 0.00000 1 1 pz 0.48151 3 1 pz 0.46514 5 1 pz -0.41977 7 1 s 0.51781 7 3 s -0.36001 8 1 s 0.31342 9 1 s -0.43611 9 3 s 0.28020 11.1 1.00000 0.00000 1 2 s -0.27027 5 2 s 0.50932 5 1 pz 0.42396 5 1 py 0.59767 12.1 1.00000 0.00000 1 3 pz 0.52598 1 4 pz 0.55182 2 4 s 0.47018 2 5 s 0.46452 2 4 pz -0.33388 3 4 s 0.61151 3 5 s 1.09559 3 3 py 0.65950 3 4 py 0.49215 3 3 d1- -0.28048 5 4 s 0.28957 5 5 s 0.96791 7 3 s -0.88771 7 4 s -0.86137 8 4 s -0.58743 9 3 s -1.71695 9 4 s -1.17590 1.2 1.00000 0.00000 1 1 px 0.33373 2 1 px 0.30034 3 1 px 0.44893 5 1 px 0.50791 2.2 1.00000 0.00000 1 1 px -0.46996 2 1 px 0.52196 3 1 px 0.37641 5 1 px -0.37490 3.2 1.00000 0.00000 1 1 px 0.67969 2 1 px 0.55556 3 1 px -0.42682 5 1 px -0.48218 4.2 1.00000 0.00000 1 1 px -0.45356 2 1 px 0.57524 3 1 px -0.73425 5 1 px 0.80224 1.3 2.00000 0.00000 5 1 s 0.99880 2.3 2.00000 0.00000 3 1 s 1.00050 3.3 2.00000 0.00000 1 1 py 0.26476 3 2 s 0.45088 5 2 s 0.78258 4.3 2.00000 0.00000 1 1 py -0.35609 2 1 py 0.30713 3 2 s 0.67448 5 2 s -0.32219 5 1 pz -0.30731 9 1 s 0.38304 5.3 2.00000 0.00000 1 1 py -0.37687 2 1 py -0.41205 3 1 pz 0.57461 5 1 py 0.26675 5 1 pz -0.51243 6.3 2.00000 0.00000 2 1 py -0.40717 3 4 s 0.28800 3 1 py 0.70612 9 1 s 0.68171 9 3 s -0.34568 7.3 1.00000 0.00000 1 1 py -0.29035 5 2 s 0.28637 5 1 py 0.79064 5 1 pz 0.31518 1.4 1.00000 0.00000 3 1 px 0.52910 5 1 px 0.70340 2.4 1.00000 0.00000 3 1 px 0.80169 5 1 px -0.68997 CI Coefficients of symmetry 1 ============================= 20 2200 2 20 0.93302000 20 2200 2 02 -0.14676315 20 2020 2 20 -0.14145856 20 2bb0 2 aa 0.10043431 20 2aa0 2 bb 0.10043431 20 2ba0 2 ba -0.07984170 20 2ab0 2 ab -0.07984170 20 a20a 2 bb 0.06677842 20 b20b 2 aa 0.06677842 20 baab 2 20 -0.06158713 20 abba 2 20 -0.06158713 20 2200 2 ab 0.06012914 20 2200 2 ba -0.06012914 Energy: -262.85623700 CI Coefficients of symmetry 3 ============================= 2a 2200 b 20 0.00168600 0.64662519 2b 2200 a 20 -0.00168600 -0.64662519 20 2a00 2 2b -0.48026137 0.00163428 20 2b00 2 2a 0.48026137 -0.00163428 20 22b0 2 a0 0.39568055 -0.00064136 20 22a0 2 b0 -0.39568055 0.00064136 20 200a 2 2b -0.11911372 0.00048931 20 200b 2 2a 0.11911372 -0.00048931 20 b200 2 a2 -0.11786051 0.00030095 20 a200 2 b2 0.11786051 -0.00030095 20 baa0 2 2b -0.11527911 0.00045262 20 abb0 2 2a -0.11527911 0.00045262 20 aba0 2 2b 0.11349662 -0.00053613 20 bab0 2 2a 0.11349662 -0.00053613 20 220a 2 0b 0.09860186 -0.00019722 20 220b 2 0a -0.09860186 0.00019722 20 a220 2 b0 -0.09672010 0.00018177 20 b220 2 a0 0.09672010 -0.00018177 20 2bab 2 a0 0.09309450 -0.00032296 20 2aba 2 b0 0.09309450 -0.00032296 20 2aab 2 b0 -0.09099355 0.00031800 20 2bba 2 a0 -0.09099355 0.00031800 2a 2020 b 20 -0.00007914 -0.09067380 2b 2020 a 20 0.00007914 0.09067380 ba 22b0 2 a0 0.00033779 -0.07772138 ab 22a0 2 b0 0.00033779 -0.07772138 ba 2a00 2 2b -0.00137781 -0.07754286 ab 2b00 2 2a -0.00137781 -0.07754286 2a 2200 b ab 0.00018250 -0.07578662 2b 2200 a ba 0.00018250 -0.07578662 2b 2200 a 02 0.00035812 0.06934801 2a 2200 b 02 -0.00035812 -0.06934801 ba 2b00 2 2a 0.00072604 0.06733837 ab 2a00 2 2b 0.00072604 0.06733837 ba 22a0 2 b0 0.00024644 0.06640448 ab 22b0 2 a0 0.00024644 0.06640448 20 02a0 2 b2 0.05738175 -0.00013006 20 02b0 2 a2 -0.05738175 0.00013006 20 0a20 2 2b 0.05587413 -0.00018445 20 0b20 2 2a -0.05587413 0.00018445 ba 220b 2 a0 -0.00021628 0.05573886 ab 220a 2 b0 -0.00021628 0.05573886 Energy: -262.66074064 -262.60402711 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.856237003177 Nuclear energy 209.25154022 Kinetic energy 262.95544231 One electron energy -770.49402980 Two electron energy 298.38625258 Virial ratio 1.99962273 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.98162403 Dipole moment /Debye 0.00000000 0.00000000 -2.49487601 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.660740636172 Nuclear energy 209.25154022 Kinetic energy 263.48659092 One electron energy -770.33230656 Two electron energy 298.42002571 Virial ratio 1.99686568 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.93260480 Dipole moment /Debye 0.00000000 0.00000000 -2.37028970 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -262.604027113947 Nuclear energy 209.25154022 Kinetic energy 261.48504023 One electron energy -763.50654535 Two electron energy 291.65097801 Virial ratio 2.00427935 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.70994727 Dipole moment /Debye 0.00000000 0.00000000 1.80438778 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> -0.981624034308 au = -2.494876013118 Debye !MCSCF expec <1.3|DMZ|1.3> -0.932604798251 au = -2.370289703138 Debye !MCSCF expec <2.3|DMZ|2.3> 0.709947267823 au = 1.804387776953 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.273087060549 au = 0.694072611351 Debye !MCSCF trans <1.1|DMY|2.3> 0.169223863464 au = 0.430095986903 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62807 5 1 s 0.99914 2.1 2.00000 -11.33566 1 1 s 1.00083 3.1 2.00000 -11.30878 3 1 s 1.00061 4.1 2.00000 -11.27569 2 1 s 1.00011 5.1 2.00000 -1.35081 1 2 s 0.43202 2 4 s -0.29763 3 2 s 0.38119 5 2 s 0.65986 8 3 s 0.30586 9 3 s -0.30913 6.1 2.00000 -1.10140 1 2 s -0.39161 2 2 s 0.59963 3 2 s 0.52830 7.1 2.00000 -0.91857 1 2 s 0.45600 2 2 s 0.45462 3 1 pz -0.36581 5 1 pz 0.41729 7 1 s 0.28614 8 3 s -0.27517 8.1 2.00000 -0.74964 1 1 pz 0.32155 3 2 s 0.26536 3 1 py 0.51485 7 1 s 0.38947 9 1 s 0.62052 9.1 2.00000 -0.67059 1 1 pz 0.32131 2 1 pz 0.60133 7 1 s 0.36843 8 1 s -0.66951 10.1 2.00000 -0.58684 1 1 pz 0.48151 3 1 pz 0.46514 5 1 pz -0.41977 7 1 s 0.51781 7 3 s -0.36001 8 1 s 0.31342 9 1 s -0.43611 9 3 s 0.28020 11.1 1.97689 -0.54702 1 2 s -0.27014 5 2 s 0.50950 5 1 pz 0.42396 5 1 py 0.59767 12.1 0.33338 0.01916 1 3 pz 0.52624 1 4 pz 0.55185 2 4 s 0.47042 2 5 s 0.46452 2 4 pz -0.33390 3 4 s 0.61176 3 5 s 1.09576 3 3 py 0.65959 3 4 py 0.49218 3 3 d1- -0.28056 5 4 s 0.28909 5 5 s 0.96767 7 3 s -0.88784 7 4 s -0.86139 8 4 s -0.58742 9 3 s -1.71715 9 4 s -1.17591 1.2 1.92186 -0.59280 1 1 px 0.37663 3 1 px 0.40381 5 1 px 0.55634 2.2 1.71837 -0.37253 1 1 px -0.42224 2 1 px 0.55826 3 1 px 0.42184 5 1 px -0.31772 3.2 0.22674 0.07972 1 1 px 0.67482 2 1 px 0.56863 3 1 px -0.44628 5 1 px -0.45143 4.2 0.07067 0.33279 1 1 px -0.47372 2 1 px 0.55876 3 1 px -0.72412 5 1 px 0.81263 1.3 2.00000 -15.62809 5 1 s 0.99880 2.3 2.00000 -11.30876 3 1 s 1.00050 3.3 2.00000 -1.23411 1 1 py 0.26476 3 2 s 0.45088 5 2 s 0.78258 4.3 2.00000 -0.92316 1 1 py -0.35609 2 1 py 0.30713 3 2 s 0.67448 5 2 s -0.32219 5 1 pz -0.30731 9 1 s 0.38304 5.3 2.00000 -0.73347 1 1 py -0.37687 2 1 py -0.41205 3 1 pz 0.57461 5 1 py 0.26675 5 1 pz -0.51243 6.3 2.00000 -0.61154 2 1 py -0.40717 3 4 s 0.28800 3 1 py 0.70612 9 1 s 0.68171 9 3 s -0.34568 7.3 1.68619 -0.41368 1 1 py -0.29035 5 2 s 0.28637 5 1 py 0.79064 5 1 pz 0.31518 1.4 1.76786 -0.43199 3 1 px 0.51545 5 1 px 0.71498 2.4 0.29804 0.04870 3 1 px 0.81054 5 1 px -0.67797 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 ============================= 20 2200 2 20 0.93021841 20 2200 2 02 -0.14419513 20 2020 2 20 -0.13800209 20 2bb0 2 aa 0.09883179 20 2aa0 2 bb 0.09883179 20 2ba0 2 ba -0.07982036 20 2ab0 2 ab -0.07982036 20 2200 2 ab 0.07789885 20 2200 2 ba -0.07789885 20 a20a 2 bb 0.06704479 20 b20b 2 aa 0.06704479 20 abba 2 20 -0.05819353 20 baab 2 20 -0.05819353 Energy: -262.85623700 CI Coefficients of symmetry 3 ============================= 2a 2200 b 20 0.00169070 0.64864467 2b 2200 a 20 -0.00169070 -0.64864467 20 2a00 2 2b -0.47497743 0.00162776 20 2b00 2 2a 0.47497743 -0.00162776 20 22b0 2 a0 0.39698190 -0.00030456 20 22a0 2 b0 -0.39698190 0.00030456 20 200a 2 2b -0.11690893 0.00047941 20 200b 2 2a 0.11690893 -0.00047941 20 abb0 2 2a -0.11537078 0.00039052 20 baa0 2 2b -0.11537078 0.00039052 20 b200 2 a2 -0.11164308 0.00043511 20 a200 2 b2 0.11164308 -0.00043511 20 aba0 2 2b 0.10873939 -0.00053592 20 bab0 2 2a 0.10873939 -0.00053592 20 220a 2 0b 0.09852811 -0.00027309 20 220b 2 0a -0.09852811 0.00027309 20 a220 2 b0 -0.09293086 0.00013265 20 b220 2 a0 0.09293086 -0.00013265 20 2bab 2 a0 0.09246938 -0.00027635 20 2aba 2 b0 0.09246938 -0.00027635 20 2aab 2 b0 -0.09131786 0.00024295 20 2bba 2 a0 -0.09131786 0.00024295 2a 2020 b 20 -0.00006701 -0.08935592 2b 2020 a 20 0.00006701 0.08935592 ab 22a0 2 b0 0.00113502 -0.07649364 ba 22b0 2 a0 0.00113502 -0.07649364 ba 2a00 2 2b -0.00236999 -0.07426876 ab 2b00 2 2a -0.00236999 -0.07426876 2b 2200 a 02 0.00035627 0.07113165 2a 2200 b 02 -0.00035627 -0.07113165 ba 22a0 2 b0 -0.00055863 0.06563828 ab 22b0 2 a0 -0.00055863 0.06563828 ba 2b00 2 2a 0.00167126 0.06474454 ab 2a00 2 2b 0.00167126 0.06474454 2a 2200 b ab 0.00021793 -0.06373267 2b 2200 a ba 0.00021793 -0.06373267 ba 220b 2 a0 -0.00018089 0.05800005 ab 220a 2 b0 -0.00018089 0.05800005 20 a200 2 2b 0.05734418 -0.00267586 20 b200 2 2a -0.05734418 0.00267586 20 2b00 2 a2 -0.05625651 -0.00110020 20 2a00 2 b2 0.05625651 0.00110020 20 02a0 2 b2 0.05481181 -0.00015143 20 02b0 2 a2 -0.05481181 0.00015143 20 0a20 2 2b 0.05473293 -0.00018593 20 0b20 2 2a -0.05473293 0.00018593 Energy: -262.66074064 -262.60402711 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 * 63.42 13.05 50.24 0.03 REAL TIME * 74.18 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: 779 conf 1380 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 152769 conf 877840 CSFs N-2 el internal: 74262 conf 664412 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.89 sec, npass= 1 Memory used: 7.06 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85623700 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 877840 Number of internal configurations: 90222 Number of singly external configurations: 74378222 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79855498 Total number of uncontracted configurations:10440332372 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -21.07576558 Zeroth-order total energy: -133.88619857 First-order energy: -128.97003844 Diagonal Coupling coefficients finished. Storage:51872053 words, CPU-Time: 4.56 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2458546 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 1.07111894 -0.02133568 -262.87757269 -0.02133568 -0.88697303 0.71D-01 0.17D+00 40.81 2 1 1 1.24086151 -0.94866974 -263.80490674 -0.92733406 0.00351270 0.27D-03 0.26D-03 215.18 3 1 1 1.23530735 -0.94817812 -263.80441513 0.00049162 -0.00077360 0.37D-05 0.11D-05 392.58 4 1 1 1.23553215 -0.94825396 -263.80449097 -0.00007584 0.00004379 0.54D-07 0.18D-07 561.07 5 1 1 1.23552194 -0.94825100 -263.80448800 0.00000296 -0.00000629 0.11D-08 0.24D-09 736.33 6 1 1 1.23552317 -0.94825137 -263.80448837 -0.00000037 0.00000055 0.26D-10 0.52D-11 915.22 7 1 1 1.23552307 -0.94825134 -263.80448834 0.00000003 -0.00000008 0.67D-12 0.11D-12 1090.23 Energies without level shift correction: 7 1 1 1.23552307 -0.87759442 -263.73383142 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00463279 0.00213655 Space S -0.16981492 0.06769514 Space P -0.70314671 0.16569138 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 5.9% 5.5% P 0.1% 84.5% 0.1% Initialization: 1.2% Other: 0.7% Total CPU: 1090.2 seconds ===================================== gnormi= 1.00213655 gnorms= 0.06769514 gnormp= 0.16569138 gnorm= 1.23552307 ecorri= -0.00463279 ecorrs= -0.16981492 ecorrp= -0.70314671 ecorr= -0.94825134 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9302184 222222202//022222\\ 0.1711824 2222222022002222202 -0.1441951 2222222020202222220 -0.1380021 22222220/20/22222\\ 0.1161250 22222220220022222/\ 0.1101656 22222220/\/\2222220 0.0978609 222222202/\022222/\ -0.0608089 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 0.00213655 -0.00463279 0.93823978 Singles 0.06769514 -0.16981492 -0.36697413 Pairs 0.16569138 -0.70314671 -1.51951698 Total 1.23552307 -0.87759443 -0.94825134 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85623700 Nuclear energy 209.25154022 Kinetic energy 263.26598171 One electron energy -769.52135818 Two electron energy 296.46532961 Virial quotient -1.00204549 Correlation energy -0.94825134 !RSPT2 STATE 1.1 Energy -263.804488343675 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91708791 Dipole moment /Debye 0.00000000 0.00000000 -2.33085229 !RSPT expec <1.1|H|1.1> -263.636359215838 Correlation energy -0.96385901 !RSPT3 STATE 1.1 Energy -263.820096014212 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 * 4535.14 4471.72 13.05 50.24 0.03 REAL TIME * 4577.88 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: 718 conf 1308 CSFs N elec internal: 111362 conf 357407 CSFs N-1 el internal: 149524 conf 874695 CSFs N-2 el internal: 69745 conf 662065 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66074064 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 874695 Number of internal configurations: 89642 Number of singly external configurations: 74147574 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79624270 Total number of uncontracted configurations:10403845223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -20.36478919 Zeroth-order total energy: -133.17522218 First-order energy: -129.48551846 Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2436754 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 1.08577258 -0.02573177 -262.68647241 -0.02573177 -0.89426446 0.86D-01 0.18D+00 36.80 2 1 1 1.26050110 -0.96156816 -263.62230880 -0.93583639 0.00353989 0.42D-03 0.31D-03 207.33 3 1 1 1.25535289 -0.96129319 -263.62203382 0.00027497 -0.00081144 0.22D-04 0.32D-05 384.68 4 1 1 1.25556006 -0.96137091 -263.62211154 -0.00007772 0.00005969 0.49D-06 0.16D-06 563.85 5 1 1 1.25557498 -0.96137582 -263.62211645 -0.00000491 -0.00001186 0.67D-07 0.48D-08 740.42 6 1 1 1.25557361 -0.96137543 -263.62211606 0.00000039 0.00000148 0.21D-08 0.46D-09 909.48 7 1 1 1.25557518 -0.96137590 -263.62211654 -0.00000047 -0.00000037 0.34D-09 0.19D-10 1085.79 Energies without level shift correction: 7 1 1 1.25557518 -0.88470334 -263.54544398 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00464441 0.00245322 Space S -0.16533767 0.08154794 Space P -0.71472127 0.17157402 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 5.9% 5.6% P 0.1% 84.7% 0.1% Initialization: 0.5% Other: 0.8% Total CPU: 1085.8 seconds ===================================== gnormi= 1.00245322 gnorms= 0.08154794 gnormp= 0.17157402 gnorm= 1.25557518 ecorri= -0.00464441 ecorrs= -0.16533767 ecorrp= -0.71472127 ecorr= -0.96137590 Reference coefficients greater than 0.0500000 ============================================= 222222202/00222222\ 0.6717196 2222222022/022222\0 0.5614169 22222220/\/0222222\ -0.2241103 22222220200/222222\ 0.1653342 222222202//\22222\0 0.1581672 22222220/20022222\2 -0.1578866 22222220220/222220\ -0.1393398 22222220/22022222\0 0.1314245 222222202/\/22222\0 -0.0936208 22222220/200222222\ -0.0810984 222222202/0022222\2 -0.0795575 2222222002/022222\2 -0.0775156 222222200/20222222\ -0.0774044 222222202/02222220\ -0.0705391 2222222020/222222\0 -0.0671650 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 0.00245322 -0.00464441 0.95128215 Singles 0.08154794 -0.16533771 -0.35933326 Pairs 0.17157402 -0.71472130 -1.55332479 Total 1.25557518 -0.88470342 -0.96137590 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66074064 Nuclear energy 209.25154022 Kinetic energy 263.71172372 One electron energy -769.24514574 Two electron energy 296.37148898 Virial quotient -0.99966021 Correlation energy -0.96137590 !RSPT2 STATE 1.3 Energy -263.622116536191 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.84860194 Dipole moment /Debye 0.00000000 0.00000000 -2.15678972 !RSPT expec <1.3|H|1.3> -263.426430829862 Correlation energy -0.96138170 !RSPT3 STATE 1.3 Energy -263.622122338213 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 * 9070.80 4535.65 4471.72 13.05 50.24 0.03 REAL TIME * 9144.80 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 718 conf 1308 CSFs N elec internal: 111362 conf 357407 CSFs N-1 el internal: 149524 conf 874695 CSFs N-2 el internal: 69745 conf 662065 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60402711 1 -262.66074064 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 874695 Number of internal configurations: 89642 Number of singly external configurations: 74147574 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79624270 Total number of uncontracted configurations:10403845223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -24.75830094 Zeroth-order total energy: -137.56873393 First-order energy: -125.03529318 Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 5.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2436754 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.09307546 -0.02792264 -262.63194975 -0.02792264 -0.85927568 0.93D-01 0.15D+00 74.24 2 1 2 1.25147670 -0.95751450 -263.56154161 -0.92959186 -0.00337967 0.55D-03 0.19D-03 263.91 3 1 2 1.25925305 -0.96134754 -263.56537466 -0.00383304 -0.00086533 0.14D-04 0.12D-05 458.43 4 1 2 1.25968994 -0.96149724 -263.56552435 -0.00014970 -0.00004820 0.15D-05 0.28D-07 651.75 5 1 2 1.25973840 -0.96151263 -263.56553974 -0.00001539 -0.00001380 0.79D-07 0.49D-08 842.14 6 1 2 1.25974758 -0.96151545 -263.56554256 -0.00000282 -0.00000133 0.15D-07 0.23D-09 1039.01 7 1 2 1.25975039 -0.96151630 -263.56554341 -0.00000085 -0.00000057 0.87D-09 0.56D-10 1214.99 8 1 2 1.25975116 -0.96151653 -263.56554364 -0.00000023 -0.00000008 0.18D-09 0.31D-11 1404.60 Energies without level shift correction: 8 1 2 1.25975116 -0.88359118 -263.48761829 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00823727 0.00528655 Space S -0.21528166 0.09684628 Space P -0.66007225 0.15761833 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.3% S 5.4% 5.1% P 0.1% 83.7% 0.1% Initialization: 0.5% Other: 0.7% Total CPU: 1404.6 seconds ===================================== gnormi= 1.00528655 gnorms= 0.09684628 gnormp= 0.15761833 gnorm= 1.25975116 ecorri= -0.00823727 ecorrs= -0.21528166 ecorrp= -0.66007225 ecorr= -0.96151653 Reference coefficients greater than 0.0500000 ============================================= 2222222/22002222\20 0.9173222 222222/\22/022222\0 -0.1421313 222222/\2/00222222\ 0.1390136 2222222/20202222\20 -0.1263685 222222/\220/22222\0 0.1012719 2222222/22002222\02 -0.1005954 2222222/22002222\/\ -0.0975297 2222222/2//02222\\\ 0.0958511 2222222//\/\2222\20 0.0701605 2222222//20/2222\\\ 0.0686830 222222/\/200222222\ -0.0648562 2222222/20002222\22 -0.0566275 2222222/2\/02222/\\ 0.0560785 2222222/22002222/\\ 0.0518502 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00528655 -0.00823727 0.94358897 Singles 0.09684628 -0.21528158 -0.46853531 Pairs 0.15761833 -0.66007223 -1.43657018 Total 1.25975116 -0.88359108 -0.96151653 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60402711 Nuclear energy 209.25154022 Kinetic energy 262.57497356 One electron energy -764.03826006 Two electron energy 291.22117620 Virial quotient -1.00377252 Correlation energy -0.96151653 !RSPT2 STATE 2.3 Energy -263.565543640079 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.65363340 Dipole moment /Debye 0.00000000 0.00000000 1.66126159 !RSPT expec <2.3|H|2.3> -263.369259996889 Correlation energy -0.96400305 !RSPT3 STATE 2.3 Energy -263.568030168433 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 * 13935.29 4864.48 4535.65 4471.72 13.05 50.24 0.03 REAL TIME * 14045.54 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: 779 conf 1380 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 152769 conf 877840 CSFs N-2 el internal: 74262 conf 664412 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85623700 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 877840 Number of internal configurations: 90222 Number of singly external configurations: 74378222 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79855498 Total number of uncontracted configurations:10440332372 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -13.70198229 Zeroth-order total energy: -126.51241528 First-order energy: -136.34382172 Diagonal Coupling coefficients finished. Storage:51872053 words, CPU-Time: 4.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2458546 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 1.06593262 -0.01977978 -262.87601679 -0.01977978 -0.88069431 0.66D-01 0.17D+00 34.49 2 1 1 1.23530410 -0.94124999 -263.79748699 -0.92147020 0.00317166 0.20D-03 0.24D-03 213.14 3 1 1 1.22984825 -0.94068305 -263.79692005 0.00056694 -0.00069697 0.24D-05 0.82D-06 391.45 4 1 1 1.23005668 -0.94075212 -263.79698913 -0.00006907 0.00003537 0.22D-07 0.11D-07 569.29 5 1 1 1.23004820 -0.94074964 -263.79698665 0.00000248 -0.00000496 0.36D-09 0.11D-09 744.42 6 1 1 1.23004910 -0.94074991 -263.79698691 -0.00000027 0.00000037 0.56D-11 0.19D-11 934.15 7 1 1 1.23004904 -0.94074989 -263.79698690 0.00000002 -0.00000005 0.11D-12 0.27D-13 1153.71 Energies without level shift correction: 7 1 1 1.23004904 -0.87173518 -263.72797218 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00450693 0.00200624 Space S -0.16536786 0.06319573 Space P -0.70186039 0.16484708 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 5.8% 5.4% P 0.0% 85.5% 0.2% Initialization: 0.5% Other: 0.8% Total CPU: 1153.7 seconds ===================================== gnormi= 1.00200624 gnorms= 0.06319573 gnormp= 0.16484708 gnorm= 1.23004904 ecorri= -0.00450693 ecorrs= -0.16536786 ecorrp= -0.70186039 ecorr= -0.94074989 Reference coefficients greater than 0.0500000 ============================================= 2222222022002222220 0.9302184 222222202//022222\\ 0.1711824 2222222022002222202 -0.1441951 2222222020202222220 -0.1380021 22222220/20/22222\\ 0.1161250 22222220220022222/\ 0.1101656 22222220/\/\2222220 0.0978609 222222202/\022222/\ -0.0608089 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 0.00200624 -0.00450693 0.93102242 Singles 0.06319573 -0.16536786 -0.35691986 Pairs 0.16484708 -0.70186040 -1.51485246 Total 1.23004904 -0.87173519 -0.94074989 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85623700 Nuclear energy 209.25154022 Kinetic energy 263.30446387 One electron energy -769.62656827 Two electron energy 296.57804116 Virial quotient -1.00187055 Correlation energy -0.94074989 !RSPT2 STATE 1.1 Energy -263.796986896580 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92936595 Dipole moment /Debye 0.00000000 0.00000000 -2.36205792 !RSPT expec <1.1|H|1.1> -263.639882012145 Correlation energy -0.96392180 !RSPT3 STATE 1.1 Energy -263.820158805323 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 * 18603.78 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03 REAL TIME * 18746.09 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: 718 conf 1308 CSFs N elec internal: 111362 conf 357407 CSFs N-1 el internal: 149524 conf 874695 CSFs N-2 el internal: 69745 conf 662065 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66074064 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 874695 Number of internal configurations: 89642 Number of singly external configurations: 74147574 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79624270 Total number of uncontracted configurations:10403845223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -13.33048260 Zeroth-order total energy: -126.14091559 First-order energy: -136.51982505 Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.50 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2436754 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 1.06307213 -0.01892164 -262.67966228 -0.01892164 -0.87414368 0.63D-01 0.17D+00 39.32 2 1 1 1.23572648 -0.93502640 -263.59576704 -0.91610476 0.00289844 0.22D-03 0.21D-03 221.28 3 1 1 1.23019656 -0.93434155 -263.59508218 0.00068486 -0.00056426 0.26D-05 0.13D-05 417.18 4 1 1 1.23043888 -0.93442130 -263.59516193 -0.00007975 0.00003266 0.40D-07 0.19D-07 604.70 5 1 1 1.23042668 -0.93441773 -263.59515836 0.00000357 -0.00000458 0.69D-09 0.35D-09 820.85 6 1 1 1.23042846 -0.93441826 -263.59515890 -0.00000053 0.00000041 0.16D-10 0.61D-11 1014.14 7 1 1 1.23042830 -0.93441821 -263.59515885 0.00000005 -0.00000006 0.32D-12 0.14D-12 1204.91 Energies without level shift correction: 7 1 1 1.23042830 -0.86528972 -263.52603036 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00422929 0.00197897 Space S -0.15161120 0.06036703 Space P -0.70944923 0.16808230 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 5.4% 5.2% P 0.1% 85.7% 0.1% Initialization: 0.5% Other: 0.8% Total CPU: 1204.9 seconds ===================================== gnormi= 1.00197897 gnorms= 0.06036703 gnormp= 0.16808230 gnorm= 1.23042830 ecorri= -0.00422929 ecorrs= -0.15161120 ecorrp= -0.70944923 ecorr= -0.93441821 Reference coefficients greater than 0.0500000 ============================================= 222222202/00222222\ 0.6717196 2222222022/022222\0 0.5614169 22222220/\/0222222\ -0.2241103 22222220200/222222\ 0.1653342 222222202//\22222\0 0.1581672 22222220/20022222\2 -0.1578866 22222220220/222220\ -0.1393398 22222220/22022222\0 0.1314245 222222202/\/22222\0 -0.0936208 22222220/200222222\ -0.0810984 222222202/0022222\2 -0.0795575 2222222002/022222\2 -0.0775156 222222200/20222222\ -0.0774044 222222202/02222220\ -0.0705391 2222222020/222222\0 -0.0671650 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 0.00197897 -0.00422929 0.92528388 Singles 0.06036703 -0.15161120 -0.32744702 Pairs 0.16808230 -0.70944924 -1.53225508 Total 1.23042830 -0.86528973 -0.93441821 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66074064 Nuclear energy 209.25154022 Kinetic energy 263.78423289 One electron energy -769.45224530 Two electron energy 296.60554623 Virial quotient -0.99928322 Correlation energy -0.93441821 !RSPT2 STATE 1.3 Energy -263.595158849638 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.87551918 Dipole moment /Debye 0.00000000 0.00000000 -2.22520205 !RSPT expec <1.3|H|1.3> -263.440450315412 Correlation energy -0.95937688 !RSPT3 STATE 1.3 Energy -263.620117517571 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 23291.18 4687.40 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03 REAL TIME * 23465.04 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 718 conf 1308 CSFs N elec internal: 111362 conf 357407 CSFs N-1 el internal: 149524 conf 874695 CSFs N-2 el internal: 69745 conf 662065 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 4 1 2 ) Number of external orbitals: 343 ( 124 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60402711 1 -262.66074064 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 874695 Number of internal configurations: 89642 Number of singly external configurations: 74147574 Number of doubly external configurations: 5387054 Total number of contracted configurations: 79624270 Total number of uncontracted configurations:10403845223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06197321 Zeroth-order valence energy: -17.64281367 Zeroth-order total energy: -130.45324665 First-order energy: -132.15078046 Diagonal Coupling coefficients finished. Storage:51370020 words, CPU-Time: 4.27 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2436754 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.07991697 -0.02397509 -262.62800220 -0.02397509 -0.84515678 0.80D-01 0.15D+00 73.71 2 1 2 1.23453077 -0.93756454 -263.54159165 -0.91358945 -0.00323498 0.30D-03 0.17D-03 256.47 3 1 2 1.24171758 -0.94099135 -263.54501846 -0.00342681 -0.00068986 0.37D-05 0.63D-06 449.73 4 1 2 1.24206396 -0.94110468 -263.54513179 -0.00011333 -0.00003887 0.78D-07 0.70D-08 640.25 5 1 2 1.24208389 -0.94111081 -263.54513793 -0.00000614 -0.00000716 0.22D-08 0.15D-09 824.67 6 1 2 1.24208591 -0.94111142 -263.54513853 -0.00000061 -0.00000062 0.79D-10 0.41D-11 1003.05 7 1 2 1.24208619 -0.94111150 -263.54513862 -0.00000008 -0.00000012 0.30D-11 0.16D-12 1178.40 Energies without level shift correction: 7 1 2 1.24208619 -0.86848565 -263.47251276 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00757898 0.00420144 Space S -0.20443842 0.08292615 Space P -0.65646825 0.15495860 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 5.5% 5.1% P 0.0% 82.7% 0.1% Initialization: 0.5% Other: 0.8% Total CPU: 1178.4 seconds ===================================== gnormi= 1.00420144 gnorms= 0.08292615 gnormp= 0.15495860 gnorm= 1.24208619 ecorri= -0.00757898 ecorrs= -0.20443842 ecorrp= -0.65646825 ecorr= -0.94111150 Reference coefficients greater than 0.0500000 ============================================= 2222222/22002222\20 0.9173222 222222/\22/022222\0 -0.1421313 222222/\2/00222222\ 0.1390136 2222222/20202222\20 -0.1263685 222222/\220/22222\0 0.1012719 2222222/22002222\02 -0.1005954 2222222/22002222\/\ -0.0975297 2222222/2//02222\\\ 0.0958511 2222222//\/\2222\20 0.0701605 2222222//20/2222\\\ 0.0686830 222222/\/200222222\ -0.0648562 2222222/20002222\22 -0.0566275 2222222/2\/02222/\\ 0.0560785 2222222/22002222/\\ 0.0518502 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00420144 -0.00757898 0.92468593 Singles 0.08292615 -0.20443839 -0.44306854 Pairs 0.15495860 -0.65646823 -1.42272889 Total 1.24208619 -0.86848560 -0.94111150 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60402711 Nuclear energy 209.25154022 Kinetic energy 262.49536017 One electron energy -763.89461600 Two electron energy 291.09793717 Virial quotient -1.00399923 Correlation energy -0.94111150 !RSPT2 STATE 2.3 Energy -263.545138616590 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.63182176 Dipole moment /Debye 0.00000000 0.00000000 1.60582554 !RSPT expec <2.3|H|2.3> -263.379242524033 Correlation energy -0.96288437 !RSPT3 STATE 2.3 Energy -263.566911479625 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2907.31 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 27868.79 4577.61 4687.40 4668.49 4864.48 4535.65 4471.72 13.05 50.24 0.03 REAL TIME * 28073.72 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.566911479625 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.56691148 -263.62011752 -263.82015881 -263.56803017 -263.62212234 -263.82009601 -262.60402711 ********************************************************************************************************************************** Molpro calculation terminated