Working directory : /state/partition1/1195514/molpro.C1T341N3Wi/ Global scratch directory : /state/partition1/1195514/molpro.C1T341N3Wi/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195514/molpro.C1T341N3Wi/ id : irsamc Nodes nprocs compute-13-1.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 ***,benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1E2G calculation memory,2000,m file,2,benz_sa3cas6_avtz_e2g.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.63144965 0.00000000 C -2.27890225 1.31572483 0.00000000 C -2.27890225 -1.31572483 0.00000000 C 0.00000000 -2.63144965 0.00000000 C 2.27890225 -1.31572483 0.00000000 C 2.27890225 1.31572483 0.00000000 H -4.04725813 2.33668557 0.00000000 H -4.04725813 -2.33668557 0.00000000 H 0.00000000 -4.67337115 0.00000000 H 4.04725813 -2.33668557 0.00000000 H 4.04725813 2.33668557 0.00000000 H 0.00000000 4.67337115 0.00000000} BASIS=AVTZ INT {MULTI occ,6,4,5,3,2,1,2,1 closed,6,4,5,3,0,0,0,0 wf,42,1,0 state,2 wf,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.4 wf,42,1,0} {RS3,shift=0.4 wf,42,1,0 state,1,2} {RS3,shift=0.4 wf,42,4,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * benzene, CASPT3(6,6)/aug-cc-pVTZ 1A1g,1E2G calculation 64 bit serial version DATE: 18-Jan-22 TIME: 11:39:50 ********************************************************************************************************************************** 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 benz_sa3cas6_avtz_e2g.wfu assigned. Implementation=df Size= 20.01 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = RS3 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _EMP2 = -231.42609819 _EMP3 = -231.45998130 _ENERGC = -231.29071736 _ENERGR = -230.54948065 _ENERGU = -231.35759223 _ENERGY = -231.45998130 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -230.64874544 _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -231.29071736 _VERSION = 0.20190010D+07 _DATE = 24-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BENZENE/molpro.xml _PGROUP = D2h _TIME = 14:50:52 _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) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 31.50 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.631449650 0.000000000 2 C 6.00 0.000000000 -2.631449650 0.000000000 3 C 6.00 -2.278902250 1.315724830 0.000000000 4 C 6.00 -2.278902250 -1.315724830 0.000000000 5 C 6.00 2.278902250 -1.315724830 0.000000000 6 C 6.00 2.278902250 1.315724830 0.000000000 7 H 1.00 -4.047258130 2.336685570 0.000000000 8 H 1.00 -4.047258130 -2.336685570 0.000000000 9 H 1.00 4.047258130 -2.336685570 0.000000000 10 H 1.00 4.047258130 2.336685570 0.000000000 11 H 1.00 0.000000000 -4.673371150 0.000000000 12 H 1.00 0.000000000 4.673371150 0.000000000 Bond lengths in Bohr (Angstrom) 1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651 ( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187) 2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660 ( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192) 5- 9 2.041921485 6-10 2.041921485 ( 1.080538316) ( 1.080538316) Bond angles 1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022 2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022 3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028 4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992 6- 1-12 119.99999986 6- 5- 9 119.99999992 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 564 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au ) NUCLEAR REPULSION ENERGY 203.87981897 Eigenvalues of metric 1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03 2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03 3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03 4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03 5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01 6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01 7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02 8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4818.731 MB (compressed) written to integral file ( 97.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.23 SEC, REAL TIME: 23.34 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 7.16 SEC FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3608.11 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 60.66 60.53 0.01 REAL TIME * 70.11 SEC DISK USED * 9.84 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 ( 6 4 5 3 0 0 0 0 ) Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 ) Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 52 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 40 (96 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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 0.33333 Weight factors for state symmetry 2: 0.33333 Number of orbital rotations: 1390 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 206 active/virtual ) Total number of variables: 1694 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 3 4 0 -230.64874544 -230.64874544 -0.00000000 0.00000000 0.00000000 0.00000000 0.43E-11 3.67 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-10) Final energy: -230.64874544 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57793 3 1 s 0.81732 2.1 2.00000 0.00000 1 1 s 0.81635 3 1 s -0.57725 3.1 2.00000 0.00000 1 2 s 0.51667 3 2 s 0.73068 4.1 2.00000 0.00000 1 2 s 0.59296 3 2 s -0.41929 3 1 px 0.35134 3 1 py 0.42751 7 1 s -0.28336 11 1 s 0.40073 5.1 2.00000 0.00000 1 1 py -0.41335 3 1 px 0.50625 3 1 py -0.29228 7 1 s -0.56641 11 1 s -0.40051 6.1 2.00000 0.00000 1 4 s -0.27307 1 1 py -0.48203 3 1 py 0.76180 7 1 s 0.41257 11 1 s -0.58347 1.2 2.00000 0.00000 3 1 s 1.00104 2.2 2.00000 0.00000 3 2 s 0.90232 7 1 s 0.33044 7 3 s -0.26205 3.2 2.00000 0.00000 1 1 px -0.59688 3 1 px 0.42206 3 1 py 0.73103 4.2 2.00000 0.00000 3 4 s -0.25562 3 1 px 0.60457 3 1 py -0.50003 7 1 s -0.72298 1.3 2.00000 0.00000 1 1 s 0.81735 3 1 s 0.57795 2.3 2.00000 0.00000 1 1 s -0.57799 3 1 s 0.81740 3.3 2.00000 0.00000 1 2 s 0.73674 3 2 s 0.52095 11 1 s -0.26980 4.3 2.00000 0.00000 1 2 s -0.34419 1 4 s -0.33895 1 5 s -0.35938 1 1 py -0.27647 3 2 s 0.48676 3 4 s 0.47935 3 5 s 0.50823 3 1 px -0.33861 7 1 s 0.69349 7 3 s -0.34148 11 1 s 0.49037 5.3 2.00000 0.00000 1 1 py 0.63163 3 1 px -0.50003 7 1 s 0.41741 11 1 s -0.59031 1.4 2.00000 0.00000 3 1 s 0.99983 2.4 2.00000 0.00000 1 1 px 0.44573 3 2 s -0.72623 3 1 py -0.35134 7 1 s -0.49079 3.4 2.00000 0.00000 1 1 px -0.55755 3 4 s -0.33444 3 1 px 0.70840 7 1 s -0.71460 7 3 s 0.27712 1.5 1.00000 0.00000 1 1 pz 0.45904 3 1 pz 0.64918 2.5 1.00000 0.00000 1 1 pz 0.81847 3 1 pz -0.57874 1.6 1.00000 0.00000 3 1 pz 0.85854 1.7 1.00000 0.00000 1 1 pz 0.70100 3 1 pz 0.49568 2.7 1.00000 0.00000 1 1 pz -0.69278 1 3 pz -0.39607 3 1 pz 0.97974 3 3 pz 0.56013 3 4 pz 0.35069 1.8 1.00000 0.00000 3 1 pz 1.00241 CI Coefficients of symmetry 1 ============================= 20 2 20 0 0.94081814 -0.00000000 22 2 00 0 -0.14755462 0.44976386 ab 2 20 0 -0.00000000 0.39384922 ba 2 20 0 0.00000000 -0.39384922 20 2 ab 0 0.00000000 0.26898586 20 2 ba 0 -0.00000000 -0.26898586 22 0 20 0 -0.03732190 -0.19013892 2a a b0 b -0.01418555 -0.16901049 2b b a0 a -0.01418555 -0.16901049 2a b a0 b 0.09604717 0.16901049 2b a b0 a 0.09604717 0.16901049 20 2 00 2 -0.03732190 -0.14788206 20 0 20 2 -0.14755462 -0.11174289 00 2 20 2 -0.03976131 0.12454106 02 2 20 0 -0.03976131 -0.12454106 20 0 22 0 -0.03328176 0.09815610 20 2 02 0 -0.03328176 -0.09815610 2a b b0 a -0.08186162 0.00000000 2b a a0 b -0.08186162 0.00000000 ab 2 00 2 0.00764364 -0.07414095 ba 2 00 2 -0.00764364 0.07414095 b2 a a0 b -0.00000000 -0.06924365 a2 b b0 a -0.00000000 -0.06924365 2a b 0b a 0.00000000 0.06713769 2b a 0a b 0.00000000 0.06713769 b0 a 2a b -0.04411500 0.06652382 a0 b 2b a -0.04411500 0.06652382 aa 2 bb 0 0.04411500 0.06652382 bb 2 aa 0 0.04411500 0.06652382 a0 b 2a b 0.06272310 -0.00503583 b0 a 2b a 0.06272310 -0.00503583 ba 2 ab 0 -0.06272310 -0.00503583 ab 2 ba 0 -0.06272310 -0.00503583 22 0 ab 0 0.00767856 -0.06269771 22 0 ba 0 -0.00767856 0.06269771 b0 b 2a a -0.01860810 -0.06148799 a0 a 2b b -0.01860810 -0.06148799 ab 2 ab 0 0.01860810 -0.06148799 ba 2 ba 0 0.01860810 -0.06148799 b2 a b0 a 0.00764364 0.05869850 a2 b a0 b 0.00764364 0.05869850 2b a 0b a -0.00767856 -0.05816440 2a b 0a b -0.00767856 -0.05816440 Energy: -230.84727501 -230.54948065 CI Coefficients of symmetry 4 ============================= a0 2 20 b 0.39384922 b0 2 20 a -0.39384922 20 a b0 2 -0.31995139 20 b a0 2 0.31995139 2a 0 20 b -0.29882296 2b 0 20 a 0.29882296 20 a 2b 0 -0.26898586 20 b 2a 0 0.26898586 0a 2 20 b 0.12454106 0b 2 20 a -0.12454106 20 b a2 0 -0.09815610 20 a b2 0 0.09815610 a2 0 20 b -0.07414094 b2 0 20 a 0.07414094 aa b b0 2 0.06924365 bb a a0 2 0.06924365 2a 0 bb a 0.06713769 2b 0 aa b 0.06713769 b0 2 aa b -0.06652382 a0 2 bb a -0.06652382 bb a 2a 0 0.06652382 aa b 2b 0 0.06652382 20 b 0a 2 -0.06269771 20 a 0b 2 0.06269771 b0 2 ba a 0.06148799 a0 2 ab b 0.06148799 ba b 2a 0 -0.06148799 ab a 2b 0 -0.06148799 ab a b0 2 -0.05869850 ba b a0 2 -0.05869850 2a 0 ab b -0.05816440 2b 0 ba a -0.05816440 Energy: -230.54948065 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.648745436226 Nuclear energy 203.87981897 Kinetic energy 230.68412545 One electron energy -714.56749456 Two electron energy 280.03893015 Virial ratio 1.99984663 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -230.549480646743 Nuclear energy 203.87981897 Kinetic energy 231.31627858 One electron energy -714.03215681 Two electron energy 279.60285718 Virial ratio 1.99668507 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -230.549480648771 Nuclear energy 203.87981897 Kinetic energy 231.31627858 One electron energy -714.03215681 Two electron energy 279.60285719 Virial ratio 1.99668507 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.21970 1 1 s 0.57793 3 1 s 0.81732 2.1 2.00000 -11.21796 1 1 s 0.81635 3 1 s -0.57725 3.1 2.00000 -1.14543 1 2 s 0.51667 3 2 s 0.73068 4.1 2.00000 -0.81880 1 2 s 0.59296 3 2 s -0.41929 3 1 px 0.35134 3 1 py 0.42751 7 1 s -0.28336 11 1 s 0.40073 5.1 2.00000 -0.70554 1 1 py -0.41335 3 1 px 0.50625 3 1 py -0.29228 7 1 s -0.56641 11 1 s -0.40051 6.1 2.00000 -0.48834 1 4 s -0.27307 1 1 py -0.48203 3 1 py 0.76180 7 1 s 0.41257 11 1 s -0.58347 1.2 2.00000 -11.21915 3 1 s 1.00104 2.2 2.00000 -1.00835 3 2 s 0.90232 7 1 s 0.33044 7 3 s -0.26205 3.2 2.00000 -0.61307 1 1 px -0.59688 3 1 px 0.42206 3 1 py 0.73103 4.2 2.00000 -0.58332 3 4 s -0.25562 3 1 px 0.60457 3 1 py -0.50003 7 1 s -0.72298 1.3 2.00000 -11.21915 1 1 s 0.81735 3 1 s 0.57795 2.3 2.00000 -11.21737 1 1 s -0.57799 3 1 s 0.81740 3.3 2.00000 -1.00835 1 2 s 0.73674 3 2 s 0.52095 11 1 s -0.26980 4.3 2.00000 -0.63698 1 2 s -0.34419 1 4 s -0.33895 1 5 s -0.35938 1 1 py -0.27647 3 2 s 0.48676 3 4 s 0.47935 3 5 s 0.50823 3 1 px -0.33861 7 1 s 0.69349 7 3 s -0.34148 11 1 s 0.49037 5.3 2.00000 -0.58332 1 1 py 0.63163 3 1 px -0.50003 7 1 s 0.41741 11 1 s -0.59031 1.4 2.00000 -11.21796 3 1 s 0.99983 2.4 2.00000 -0.81880 1 1 px 0.44573 3 2 s -0.72623 3 1 py -0.35134 7 1 s -0.49079 3.4 2.00000 -0.48834 1 1 px -0.55755 3 4 s -0.33444 3 1 px 0.70840 7 1 s -0.71460 7 3 s 0.27712 1.5 1.67687 -0.44371 1 1 pz 0.45904 3 1 pz 0.64918 2.5 0.48736 0.09073 1 1 pz 0.81847 3 1 pz -0.57874 1.6 1.57907 -0.28523 3 1 pz 0.85854 1.7 1.57907 -0.28523 1 1 pz 0.70100 3 1 pz 0.49568 2.7 0.19026 0.33583 1 1 pz -0.69278 1 3 pz -0.39607 3 1 pz 0.97974 3 3 pz 0.56013 3 4 pz 0.35069 1.8 0.48736 0.09073 3 1 pz 1.00241 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 2 20 0 0.94081814 -0.00000000 22 2 00 0 -0.14755462 0.44976386 ab 2 20 0 -0.00000000 0.39384922 ba 2 20 0 0.00000000 -0.39384922 20 2 ab 0 0.00000000 0.26898586 20 2 ba 0 -0.00000000 -0.26898586 22 0 20 0 -0.03732190 -0.19013892 2a a b0 b -0.01418555 -0.16901049 2b b a0 a -0.01418555 -0.16901049 2a b a0 b 0.09604717 0.16901049 2b a b0 a 0.09604717 0.16901049 20 2 00 2 -0.03732190 -0.14788206 20 0 20 2 -0.14755462 -0.11174289 00 2 20 2 -0.03976131 0.12454106 02 2 20 0 -0.03976131 -0.12454106 20 0 22 0 -0.03328176 0.09815610 20 2 02 0 -0.03328176 -0.09815610 2a b b0 a -0.08186162 0.00000000 2b a a0 b -0.08186162 0.00000000 ab 2 00 2 0.00764364 -0.07414095 ba 2 00 2 -0.00764364 0.07414095 a2 b b0 a -0.00000000 -0.06924365 b2 a a0 b -0.00000000 -0.06924365 2a b 0b a 0.00000000 0.06713769 2b a 0a b 0.00000000 0.06713769 a0 b 2b a -0.04411500 0.06652382 b0 a 2a b -0.04411500 0.06652382 bb 2 aa 0 0.04411500 0.06652382 aa 2 bb 0 0.04411500 0.06652382 a0 b 2a b 0.06272310 -0.00503583 b0 a 2b a 0.06272310 -0.00503583 ba 2 ab 0 -0.06272310 -0.00503583 ab 2 ba 0 -0.06272310 -0.00503583 22 0 ba 0 -0.00767856 0.06269771 22 0 ab 0 0.00767856 -0.06269771 b0 b 2a a -0.01860810 -0.06148799 a0 a 2b b -0.01860810 -0.06148799 ba 2 ba 0 0.01860810 -0.06148799 ab 2 ab 0 0.01860810 -0.06148799 a2 b a0 b 0.00764364 0.05869850 b2 a b0 a 0.00764364 0.05869850 2b a 0b a -0.00767856 -0.05816440 2a b 0a b -0.00767856 -0.05816440 Energy: -230.84727501 -230.54948065 CI Coefficients of symmetry 4 ============================= a0 2 20 b 0.39384922 b0 2 20 a -0.39384922 20 a b0 2 -0.31995139 20 b a0 2 0.31995139 2a 0 20 b -0.29882296 2b 0 20 a 0.29882296 20 b 2a 0 0.26898586 20 a 2b 0 -0.26898586 0a 2 20 b 0.12454106 0b 2 20 a -0.12454106 20 a b2 0 0.09815610 20 b a2 0 -0.09815610 b2 0 20 a 0.07414094 a2 0 20 b -0.07414094 bb a a0 2 0.06924365 aa b b0 2 0.06924365 2b 0 aa b 0.06713769 2a 0 bb a 0.06713769 a0 2 bb a -0.06652382 b0 2 aa b -0.06652382 bb a 2a 0 0.06652382 aa b 2b 0 0.06652382 20 a 0b 2 0.06269771 20 b 0a 2 -0.06269771 a0 2 ab b 0.06148799 b0 2 ba a 0.06148799 ba b 2a 0 -0.06148799 ab a 2b 0 -0.06148799 ba b a0 2 -0.05869850 ab a b0 2 -0.05869850 2b 0 ba a -0.05816440 2a 0 ab b -0.05816440 Energy: -230.54948065 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 66.89 6.23 60.53 0.01 REAL TIME * 77.30 SEC DISK USED * 9.84 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 ) Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.84727501 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1376538 Number of doubly external configurations: 3120858 Total number of contracted configurations: 4501292 Total number of uncontracted configurations: 229050132 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.64D-02 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66189190 Zeroth-order valence energy: -19.87059262 Zeroth-order total energy: -110.65266555 First-order energy: -120.19460946 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 507596 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.05345202 -0.02138081 -230.86865582 -0.02138081 -0.79788084 0.53D-01 0.17D+00 1.29 2 1 1 1.21865227 -0.88515454 -231.73242956 -0.86377374 0.00142333 0.44D-04 0.83D-04 2.36 3 1 1 1.21745715 -0.88499179 -231.73226680 0.00016275 -0.00022553 0.27D-06 0.73D-07 3.42 4 1 1 1.21750712 -0.88501250 -231.73228752 -0.00002071 0.00000397 0.29D-09 0.76D-09 4.49 5 1 1 1.21750553 -0.88501186 -231.73228688 0.00000064 -0.00000054 0.46D-11 0.88D-12 5.55 6 1 1 1.21750563 -0.88501190 -231.73228692 -0.00000004 0.00000001 0.54D-14 0.22D-13 6.61 Energies without level shift correction: 6 1 1 1.21750563 -0.79800965 -231.64528466 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00368037 0.00161247 Space S -0.13108305 0.05220788 Space P -0.66324623 0.16368529 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 14.7% 8.3% P 0.3% 50.2% 4.2% Initialization: 12.9% Other: 4.7% Total CPU: 6.6 seconds ===================================== gnormi= 1.00161247 gnorms= 0.05220788 gnormp= 0.16368529 gnorm= 1.21750563 ecorri= -0.00368037 ecorrs= -0.13108305 ecorrp= -0.66324623 ecorr= -0.88501190 Reference coefficients greater than 0.0500000 ============================================= 222222222222202200 0.9408182 2222222222222/\/0\ 0.1779085 222222222222222000 -0.1475546 222222222222200202 -0.1475545 222222222222/0\2/\ 0.1068382 222222222222/\2/\0 0.0813312 222222222222//2\\0 0.0764092 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 0.00161247 -0.00368037 0.87684866 Singles 0.05220788 -0.13108305 -0.29074851 Pairs 0.16368529 -0.66324623 -1.47111205 Total 1.21750563 -0.79800965 -0.88501190 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.84727501 Nuclear energy 203.87981897 Kinetic energy 231.15779372 One electron energy -714.05442420 Two electron energy 278.44231831 Virial quotient -1.00248529 Correlation energy -0.88501190 !RSPT2 STATE 1.1 Energy -231.732286915741 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -231.594956830588 Correlation energy -0.91030682 !RSPT3 STATE 1.1 Energy -231.757581831525 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 118.43 51.54 6.23 60.53 0.01 REAL TIME * 130.36 SEC DISK USED * 9.84 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= 0.40 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: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 ) Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 ) 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 2 -230.54948065 1 -230.84727501 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1376538 Number of doubly external configurations: 3120858 Total number of contracted configurations: 4501292 Total number of uncontracted configurations: 229050132 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.37D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66189190 Zeroth-order valence energy: -19.12033210 Zeroth-order total energy: -109.90240503 First-order energy: -120.64707562 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 507596 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.05944009 -0.02377604 -230.57325668 -0.02377604 -0.80094777 0.59D-01 0.17D+00 1.45 2 1 2 1.23171565 -0.89527417 -231.44475481 -0.87149813 0.00060376 0.83D-04 0.76D-04 2.51 3 1 2 1.23161220 -0.89553616 -231.44501681 -0.00026200 -0.00021604 0.21D-05 0.25D-06 3.58 4 1 2 1.23167118 -0.89556131 -231.44504196 -0.00002515 0.00000130 0.19D-07 0.78D-08 4.65 5 1 2 1.23167451 -0.89556266 -231.44504331 -0.00000135 -0.00000118 0.27D-08 0.15D-09 5.72 6 1 2 1.23167484 -0.89556279 -231.44504344 -0.00000013 0.00000002 0.28D-10 0.88D-11 6.77 7 1 2 1.23167498 -0.89556285 -231.44504349 -0.00000005 -0.00000002 0.61D-11 0.24D-12 7.83 Energies without level shift correction: 7 1 2 1.23167498 -0.80289286 -231.35237350 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00308855 0.00149966 Space S -0.12340280 0.05901743 Space P -0.67640151 0.17115789 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.2% S 15.1% 8.3% P 0.3% 50.8% 4.3% Initialization: 2.7% Other: 4.5% Total CPU: 7.8 seconds ===================================== gnormi= 1.00149966 gnorms= 0.05901743 gnormp= 0.17115789 gnorm= 1.23167498 ecorri= -0.00308855 ecorrs= -0.12340280 ecorrp= -0.67640151 ecorr= -0.89556285 Reference coefficients greater than 0.0500000 ============================================= 222222222222/\2200 0.5569868 222222222222222000 0.4497640 222222222222202/\0 0.3804039 2222222222222//\0\ -0.2927345 222222222222220200 -0.1901389 2222222222222/\/0\ 0.1690104 222222222222202002 -0.1478820 222222222222/2\/0\ 0.1279423 2222222222222/\0/\ -0.1253023 222222222222022200 -0.1245410 222222222222002202 0.1245409 222222222222//2\\0 0.1152227 222222222222200202 -0.1117428 222222222222/0/2\\ -0.1065002 222222222222/\2002 -0.1048511 222222222222202020 -0.0981561 222222222222200220 0.0981560 222222222222220/\0 -0.0886678 2222222222220/\2/\ 0.0743973 222222222222/0\2/\ -0.0715595 222222222222/0\/2\ -0.0564664 222222222222/\2/\0 -0.0564522 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00149966 -0.00308855 0.88867278 Singles 0.05901743 -0.12340279 -0.27529192 Pairs 0.17115789 -0.67640151 -1.50894370 Total 1.23167498 -0.80289285 -0.89556285 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.54948065 Nuclear energy 203.87981897 Kinetic energy 231.78145775 One electron energy -713.62105701 Two electron energy 278.29619454 Virial quotient -0.99854857 Correlation energy -0.89556285 !RSPT2 STATE 2.1 Energy -231.445043493285 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.1|H|2.1> -231.286826728275 Correlation energy -0.90817072 !RSPT3 STATE 2.1 Energy -231.457651368402 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 171.14 52.70 51.54 6.23 60.53 0.01 REAL TIME * 184.53 SEC DISK USED * 9.84 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 32 conf 40 CSFs N elec internal: 8595 conf 17737 CSFs N-1 el internal: 9906 conf 36330 CSFs N-2 el internal: 3833 conf 21953 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 6 ( 0 0 0 0 2 1 2 1 ) Number of external orbitals: 390 ( 70 58 71 59 37 29 37 29 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.54948065 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 36330 Number of internal configurations: 3775 Number of singly external configurations: 1335708 Number of doubly external configurations: 3120858 Total number of contracted configurations: 4460341 Total number of uncontracted configurations: 221003871 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.37D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66189190 Zeroth-order valence energy: -19.12033208 Zeroth-order total energy: -109.90240501 First-order energy: -120.64707564 Diagonal Coupling coefficients finished. Storage: 3110251 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 499703 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.05939000 -0.02375600 -230.57323665 -0.02375600 -0.80089450 0.59D-01 0.17D+00 0.61 2 1 1 1.23161592 -0.89517744 -231.44465808 -0.87142144 0.00060629 0.78D-04 0.76D-04 1.65 3 1 1 1.23150861 -0.89543237 -231.44491302 -0.00025494 -0.00021123 0.18D-05 0.21D-06 2.69 4 1 1 1.23156784 -0.89545750 -231.44493815 -0.00002513 0.00000177 0.15D-07 0.69D-08 3.73 5 1 1 1.23157070 -0.89545866 -231.44493931 -0.00000116 -0.00000112 0.15D-08 0.80D-10 4.77 6 1 1 1.23157105 -0.89545880 -231.44493945 -0.00000014 0.00000001 0.21D-10 0.49D-11 5.81 7 1 1 1.23157116 -0.89545885 -231.44493949 -0.00000004 -0.00000002 0.24D-11 0.10D-12 6.85 Energies without level shift correction: 7 1 1 1.23157116 -0.80283038 -231.35231103 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00308706 0.00149781 Space S -0.12335967 0.05893510 Space P -0.67638365 0.17113825 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 16.4% 9.2% P 0.4% 56.8% 5.1% Initialization: 2.8% Other: 5.1% Total CPU: 6.8 seconds ===================================== gnormi= 1.00149781 gnorms= 0.05893510 gnormp= 0.17113825 gnorm= 1.23157116 ecorri= -0.00308706 ecorrs= -0.12335967 ecorrp= -0.67638365 ecorr= -0.89545885 Reference coefficients greater than 0.0500000 ============================================= 222222222222/0220\ 0.5569869 22222222222220/\02 -0.4524796 2222222222222/020\ -0.4225995 22222222222220/2\0 -0.3804034 2222222222220/220\ 0.1761276 22222222222220/\20 0.1388137 222222222222//\\02 0.1199335 222222222222//\2\0 0.1152226 222222222222/02/\\ 0.1065003 222222222222/2020\ -0.1048511 2222222222222/0/\\ -0.1007436 22222222222220/0\2 0.0886681 2222222222222/0\/\ -0.0761110 222222222222/02\/\ 0.0715597 2222222222220/2/\\ 0.0647607 222222222222/\/2\0 -0.0564522 2222222222222/200\ 0.0554343 22222222222202/\02 0.0534497 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00149781 -0.00308706 0.88857236 Singles 0.05893510 -0.12335967 -0.27518517 Pairs 0.17113825 -0.67638364 -1.50884603 Total 1.23157116 -0.80283038 -0.89545885 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.54948065 Nuclear energy 203.87981897 Kinetic energy 231.78099951 One electron energy -713.61977603 Two electron energy 278.29501756 Virial quotient -0.99855010 Correlation energy -0.89545885 !RSPT2 STATE 1.4 Energy -231.444939494549 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -231.286926037637 Correlation energy -0.90821647 !RSPT3 STATE 1.4 Energy -231.457697120906 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3684.54 500 700 610 900 950 970 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 20.01 500 610 700 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 * 222.02 50.88 52.70 51.54 6.23 60.53 0.01 REAL TIME * 236.89 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.457697120906 RS3 RS3 RS3 MULTI -231.45769712 -231.45765137 -231.75758183 -230.54948065 ********************************************************************************************************************************** Molpro calculation terminated