Working directory : /state/partition2/1195497/molpro.oPWT8cRIat/ Global scratch directory : /state/partition2/1195497/molpro.oPWT8cRIat/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195497/molpro.oPWT8cRIat/ 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= 0.01 sec ***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B1u calculation memory,2000,m file,2,benz_sa2cas9_avtz_3b1u.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,6,4,5,3,4,1,2,2 closed,6,4,5,3,0,0,0,0 wf,42,1,0 wf,42,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,2} 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 * benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1B1u calculation 64 bit serial version DATE: 17-Jan-22 TIME: 22:15:07 ********************************************************************************************************************************** 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_sa2cas9_avtz_3b1u.wfu assigned. Implementation=df Size= 20.00 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _ENERGY(1:2) = -230.85633783 -230.71500773 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.17 SEC DISK USED * 31.49 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: 19.36 SEC, REAL TIME: 23.56 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 7.18 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 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 61.94 61.81 0.02 REAL TIME * 71.61 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: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 858 (1140 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual ) Total number of variables: 4423 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 12 41 0 -230.78567278 -230.78567278 -0.00000000 0.00001876 0.00000000 0.00000002 0.17E-03 4.12 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -230.78567278 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57794 3 1 s 0.81733 2.1 2.00000 0.00000 1 1 s 0.81639 3 1 s -0.57728 3.1 2.00000 0.00000 1 2 s 0.51710 3 2 s 0.73128 4.1 2.00000 0.00000 1 2 s 0.59239 3 2 s -0.41888 3 1 px 0.35221 3 1 py 0.42516 7 1 s -0.28535 11 1 s 0.40354 5.1 2.00000 0.00000 1 1 py -0.41451 3 1 px 0.50767 3 1 py -0.29310 7 1 s -0.56718 11 1 s -0.40106 6.1 2.00000 0.00000 1 4 s -0.27601 1 1 py -0.48082 3 1 py 0.76411 7 1 s 0.41200 11 1 s -0.58266 1.2 2.00000 0.00000 3 1 s 1.00107 2.2 2.00000 0.00000 3 2 s 0.90182 7 1 s 0.33348 7 3 s -0.26188 3.2 2.00000 0.00000 1 1 px -0.59725 3 1 px 0.42232 3 1 py 0.73148 4.2 2.00000 0.00000 3 4 s -0.25933 3 1 px 0.60379 3 1 py -0.50131 7 1 s -0.72336 1.3 2.00000 0.00000 1 1 s 0.81737 3 1 s 0.57797 2.3 2.00000 0.00000 1 1 s -0.57801 3 1 s 0.81743 3.3 2.00000 0.00000 1 2 s 0.73633 3 2 s 0.52066 11 1 s -0.27228 4.3 2.00000 0.00000 1 2 s -0.34354 1 4 s -0.33780 1 5 s -0.36423 1 1 py -0.27690 3 2 s 0.48584 3 4 s 0.47772 3 5 s 0.51510 3 1 px -0.33914 7 1 s 0.69454 7 3 s -0.33862 11 1 s 0.49111 5.3 2.00000 0.00000 1 1 py 0.63160 3 1 px -0.50131 7 1 s 0.41763 11 1 s -0.59062 1.4 2.00000 0.00000 3 1 s 0.99987 2.4 2.00000 0.00000 1 1 px 0.44442 3 2 s -0.72553 3 1 py -0.35221 7 1 s -0.49423 3.4 2.00000 0.00000 1 1 px -0.56013 3 4 s -0.33804 3 1 px 0.70803 7 1 s -0.71361 7 3 s 0.27478 1.5 1.00000 0.00000 1 1 pz 0.45622 3 1 pz 0.64519 2.5 1.00000 0.00000 1 1 pz 0.83758 3 1 pz -0.59226 3.5 1.00000 0.00000 1 1 pz -0.63821 1 3 pz 0.42828 3 1 pz -0.90257 3 3 pz 0.60568 4.5 1.00000 0.00000 1 1 pz -0.91405 1 3 pz 0.83032 1 4 pz 0.75652 3 1 pz 0.64633 3 3 pz -0.58712 3 4 pz -0.53494 1.6 1.00000 0.00000 3 1 pz 0.86193 1.7 1.00000 0.00000 1 1 pz 0.70376 3 1 pz 0.49763 2.7 1.00000 0.00000 1 1 pz -0.76091 1 3 pz -0.34399 3 1 pz 1.07609 3 3 pz 0.48648 1.8 1.00000 0.00000 3 1 pz 1.02582 2.8 1.00000 0.00000 3 1 pz -1.11948 3 3 pz 1.01693 3 4 pz 0.92655 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.94117758 2000 0 20 20 -0.14165741 2200 2 00 00 -0.14165741 2b00 a b0 a0 0.09090654 2a00 b a0 b0 0.09090654 2b00 a a0 b0 -0.07910398 2a00 b b0 a0 -0.07910398 ab00 2 ba 00 -0.06201484 ba00 2 ab 00 -0.06201484 b000 a 2b a0 0.06201484 a000 b 2a b0 0.06201484 Energy: -230.85633799 CI Coefficients of symmetry 3 ============================= 2000 a 20 a0 0.66145270 2a00 2 a0 00 0.66145265 a000 2 2a 00 0.18389746 2200 a 00 a0 -0.11831791 2a00 0 a0 20 -0.11831791 ba00 a ab a0 -0.07379413 ab00 a ba a0 -0.06062847 aa00 b aa b0 -0.06062846 a000 0 2a 20 -0.06007936 a200 2 0a 00 -0.06007936 2000 a ba a0 -0.05687955 2000 b aa a0 0.05687953 2a00 0 2a 00 0.05687953 2a00 2 0a 00 -0.05687952 ab00 a 20 a0 0.05057878 aa00 a 20 b0 -0.05057878 a000 2 a0 20 -0.05057877 a200 2 a0 00 0.05057877 Energy: -230.71500756 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.856337994624 Nuclear energy 203.87981897 Kinetic energy 230.73977186 One electron energy -714.56474042 Two electron energy 279.82858345 Virial ratio 2.00050518 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -230.715007562936 Nuclear energy 203.87981897 Kinetic energy 231.02994773 One electron energy -714.15369707 Two electron energy 279.55887053 Virial ratio 1.99863680 !MCSCF STATE 1.3 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 -11.22138 1 1 s 0.57794 3 1 s 0.81733 2.1 2.00000 -11.21960 1 1 s 0.81639 3 1 s -0.57728 3.1 2.00000 -1.14498 1 2 s 0.51710 3 2 s 0.73128 4.1 2.00000 -0.81848 1 2 s 0.59239 3 2 s -0.41888 3 1 px 0.35221 3 1 py 0.42516 7 1 s -0.28535 11 1 s 0.40354 5.1 2.00000 -0.70491 1 1 py -0.41451 3 1 px 0.50767 3 1 py -0.29310 7 1 s -0.56718 11 1 s -0.40106 6.1 2.00000 -0.48842 1 4 s -0.27601 1 1 py -0.48082 3 1 py 0.76411 7 1 s 0.41200 11 1 s -0.58266 1.2 2.00000 -11.22081 3 1 s 1.00107 2.2 2.00000 -1.00809 3 2 s 0.90182 7 1 s 0.33348 7 3 s -0.26188 3.2 2.00000 -0.61252 1 1 px -0.59725 3 1 px 0.42232 3 1 py 0.73148 4.2 2.00000 -0.58263 3 4 s -0.25933 3 1 px 0.60379 3 1 py -0.50131 7 1 s -0.72336 1.3 2.00000 -11.22081 1 1 s 0.81737 3 1 s 0.57797 2.3 2.00000 -11.21899 1 1 s -0.57801 3 1 s 0.81744 3.3 2.00000 -1.00809 1 2 s 0.73633 3 2 s 0.52066 11 1 s -0.27228 4.3 2.00000 -0.63797 1 2 s -0.34354 1 4 s -0.33780 1 5 s -0.36423 1 1 py -0.27690 3 2 s 0.48584 3 4 s 0.47772 3 5 s 0.51510 3 1 px -0.33914 7 1 s 0.69454 7 3 s -0.33862 11 1 s 0.49111 5.3 2.00000 -0.58263 1 1 py 0.63160 3 1 px -0.50131 7 1 s 0.41763 11 1 s -0.59062 1.4 2.00000 -11.21960 3 1 s 0.99987 2.4 2.00000 -0.81848 1 1 px 0.44442 3 2 s -0.72553 3 1 py -0.35221 7 1 s -0.49423 3.4 2.00000 -0.48842 1 1 px -0.56013 3 4 s -0.33804 3 1 px 0.70803 7 1 s -0.71361 7 3 s 0.27478 1.5 1.93809 -0.48068 1 1 pz 0.45006 3 1 pz 0.63648 2.5 0.30212 0.09541 1 1 pz 0.63983 1 3 pz 0.29049 1 4 pz 0.29084 3 1 pz -0.45243 3.5 0.00342 0.52056 1 1 pz -0.64257 1 3 pz 0.42860 3 1 pz -0.90873 3 3 pz 0.60614 4.5 0.01437 0.60738 1 1 pz -1.06191 1 3 pz 0.78839 1 4 pz 0.71303 3 1 pz 0.75088 3 3 pz -0.55747 3 4 pz -0.50419 1.6 1.68288 -0.29920 3 1 pz 0.86193 1.7 1.68288 -0.29920 1 1 pz 0.70376 3 1 pz 0.49763 2.7 0.05975 0.39733 1 1 pz -0.76091 1 3 pz -0.34399 3 1 pz 1.07609 3 3 pz 0.48648 1.8 0.30212 0.09541 3 1 pz 0.78363 3 3 pz 0.35578 3 4 pz 0.35621 2.8 0.01437 0.60738 3 1 pz -1.30056 3 3 pz 0.96557 3 4 pz 0.87328 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 ============================= 2000 2 20 00 0.94111334 2200 2 00 00 -0.12977447 2000 0 20 20 -0.12977446 2b00 a b0 a0 0.08365599 2a00 b a0 b0 0.08365599 2b00 a a0 b0 -0.07541451 2a00 b b0 a0 -0.07541451 b000 a 2b a0 0.05872061 a000 b 2a b0 0.05872061 ab00 2 ba 00 -0.05872061 ba00 2 ab 00 -0.05872061 Energy: -230.85633799 CI Coefficients of symmetry 3 ============================= 2000 a 20 a0 0.65334716 2a00 2 a0 00 0.65334706 a000 2 2a 00 0.18385093 2200 a 00 a0 -0.10729961 2a00 0 a0 20 -0.10729959 2000 a 20 0a -0.10596445 200a 2 a0 00 -0.10596443 ba00 a ab a0 -0.06899370 2000 a ba a0 -0.05684295 2000 b aa a0 0.05684295 2a00 0 2a 00 0.05684295 2a00 2 0a 00 -0.05684293 ab00 a ba a0 -0.05614384 aa00 b aa b0 -0.05614383 a000 0 2a 20 -0.05535495 a200 2 0a 00 -0.05535494 Energy: -230.71500756 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 * 68.75 6.81 61.81 0.02 REAL TIME * 79.51 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= 0.30 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: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 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: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.56 sec, npass= 1 Memory used: 5.31 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85633799 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66178158 Zeroth-order valence energy: -19.86444631 Zeroth-order total energy: -110.64640892 First-order energy: -120.20992908 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.47 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06569777 -0.01970933 -230.87604733 -0.01970933 -0.81065498 0.66D-01 0.16D+00 78.49 2 1 1 1.22928507 -0.87961409 -231.73595209 -0.85990476 0.00148376 0.11D-03 0.26D-03 122.08 3 1 1 1.22867104 -0.88044746 -231.73678546 -0.00083337 -0.00079562 0.60D-05 0.14D-05 165.39 4 1 1 1.22877453 -0.88049564 -231.73683363 -0.00004818 0.00003542 0.40D-07 0.13D-06 208.70 5 1 1 1.22877498 -0.88049617 -231.73683417 -0.00000053 -0.00001418 0.44D-08 0.10D-08 251.90 6 1 1 1.22877657 -0.88049666 -231.73683466 -0.00000049 0.00000076 0.45D-10 0.12D-09 294.91 Energies without level shift correction: 6 1 1 1.22877657 -0.81186369 -231.66820168 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00493206 0.00214384 Space S -0.16355036 0.06469548 Space P -0.64338126 0.16193725 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.5% S 16.9% 10.5% P 0.1% 45.1% 0.1% Initialization: 3.4% Other: 2.5% Total CPU: 294.9 seconds ===================================== gnormi= 1.00214384 gnorms= 0.06469548 gnormp= 0.16193725 gnorm= 1.22877657 ecorri= -0.00493206 ecorrs= -0.16355036 ecorrp= -0.64338126 ecorr= -0.88049666 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9411134 2222222222222/00\/0\0 0.1590704 222222222222220020000 -0.1297746 222222222222200002020 -0.1297743 222222222222/000\2/\0 0.0993083 222222222222/\002/\00 0.0768536 222222222222//002\\00 0.0702998 2222222222222/0\20000 0.0589675 2222222222222000020/\ 0.0589674 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 0.00214384 -0.00493206 0.86979819 Singles 0.06469548 -0.16355028 -0.35475294 Pairs 0.16193725 -0.64338093 -1.39554192 Total 1.22877657 -0.81186327 -0.88049666 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85633799 Nuclear energy 203.87981897 Kinetic energy 231.21203353 One electron energy -714.05502489 Two electron energy 278.43837126 Virial quotient -1.00226978 Correlation energy -0.88049666 !RSPT2 STATE 1.1 Energy -231.736834655205 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> -231.595937297165 Correlation energy -0.90880214 !RSPT3 STATE 1.1 Energy -231.765140134483 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 * 5742.94 5674.18 6.81 61.81 0.02 REAL TIME * 5770.52 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= 0.30 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 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: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.71500756 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 65654343 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70196614 Total number of uncontracted configurations: 6802612932 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66178158 Zeroth-order valence energy: -19.43496784 Zeroth-order total energy: -110.21693045 First-order energy: -120.49807711 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.06662879 -0.01998864 -230.73499620 -0.01998864 -0.80613740 0.67D-01 0.17D+00 146.07 2 1 1 1.23239923 -0.87667758 -231.59168514 -0.85668894 0.00105277 0.12D-03 0.34D-03 218.13 3 1 1 1.23234342 -0.87785244 -231.59286000 -0.00117485 -0.00095687 0.11D-04 0.20D-05 289.42 4 1 1 1.23245692 -0.87791194 -231.59291951 -0.00005951 0.00003839 0.72D-07 0.34D-06 360.43 5 1 1 1.23246565 -0.87791538 -231.59292294 -0.00000343 -0.00002195 0.20D-07 0.22D-08 431.52 6 1 1 1.23246774 -0.87791604 -231.59292360 -0.00000066 0.00000098 0.13D-09 0.96D-09 502.35 7 1 1 1.23246841 -0.87791624 -231.59292380 -0.00000020 -0.00000073 0.81D-10 0.68D-11 573.63 Energies without level shift correction: 7 1 1 1.23246841 -0.80817572 -231.52318328 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00471008 0.00218406 Space S -0.15729197 0.06598550 Space P -0.64617366 0.16429885 ===================================== Analysis of CPU times by interactions ===================================== I S P I 22.3% S 16.6% 21.5% P 0.0% 35.6% 0.1% Initialization: 1.7% Other: 2.1% Total CPU: 573.6 seconds ===================================== gnormi= 1.00218406 gnorms= 0.06598550 gnormp= 0.16429885 gnorm= 1.23246841 ecorri= -0.00471008 ecorrs= -0.15729197 ecorrp= -0.64617366 ecorr= -0.87791624 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002/000 0.6533483 2222222222222000/20/0 0.6533459 222222222222/00022/00 0.1838510 2222222222222/000/020 -0.1073001 2222222222222200/00/0 -0.1072994 222222222222200/2/000 -0.1059650 2222222222222000/200/ -0.1059644 2222222222222000/\//0 -0.0803878 222222222222//00\//\0 -0.0764574 222222222222/\00//\/0 0.0604109 2222222222222/0020/00 -0.0568432 2222222222222/0002/00 0.0568428 222222222222/20020/00 -0.0553549 222222222222/00002/20 -0.0553549 222222222222//00/20\0 -0.0545027 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 0.00218406 -0.00471008 0.86768318 Singles 0.06598550 -0.15729197 -0.34173058 Pairs 0.16429885 -0.64617367 -1.40386885 Total 1.23246841 -0.80817573 -0.87791624 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.71500756 Nuclear energy 203.87981897 Kinetic energy 231.55724033 One electron energy -713.83152431 Two electron energy 278.35878154 Virial quotient -1.00015410 Correlation energy -0.87791624 !RSPT2 STATE 1.3 Energy -231.592923802667 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -231.445507436994 Correlation energy -0.90031808 !RSPT3 STATE 1.3 Energy -231.615325643967 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 * 14007.64 8264.70 5674.18 6.81 61.81 0.02 REAL TIME * 14065.27 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) 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: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 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: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85633799 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66178158 Zeroth-order valence energy: -12.47792764 Zeroth-order total energy: -103.25989025 First-order energy: -127.59644774 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.72 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 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 1.06259323 -0.01877797 -230.87511596 -0.01877797 -0.80632405 0.63D-01 0.16D+00 76.83 2 1 1 1.22528018 -0.87409039 -231.73042839 -0.85531242 0.00145679 0.99D-04 0.25D-03 121.25 3 1 1 1.22466601 -0.87488822 -231.73122621 -0.00079782 -0.00076632 0.54D-05 0.13D-05 165.30 4 1 1 1.22476540 -0.87493410 -231.73127210 -0.00004589 0.00003386 0.36D-07 0.11D-06 209.23 5 1 1 1.22476521 -0.87493439 -231.73127239 -0.00000029 -0.00001323 0.36D-08 0.87D-09 253.09 6 1 1 1.22476673 -0.87493487 -231.73127287 -0.00000048 0.00000070 0.35D-10 0.96D-10 296.99 Energies without level shift correction: 6 1 1 1.22476673 -0.80750485 -231.66384285 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00483407 0.00204421 Space S -0.16046069 0.06164528 Space P -0.64221010 0.16107725 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.7% S 17.0% 10.6% P 0.1% 45.6% 0.1% Initialization: 2.4% Other: 2.5% Total CPU: 297.0 seconds ===================================== gnormi= 1.00204421 gnorms= 0.06164528 gnormp= 0.16107725 gnorm= 1.22476673 ecorri= -0.00483407 ecorrs= -0.16046069 ecorrp= -0.64221010 ecorr= -0.87493487 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9411134 2222222222222/00\/0\0 0.1590704 222222222222220020000 -0.1297746 222222222222200002020 -0.1297743 222222222222/000\2/\0 0.0993083 222222222222/\002/\00 0.0768536 222222222222//002\\00 0.0702998 2222222222222/0\20000 0.0589675 2222222222222000020/\ 0.0589674 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 0.00204421 -0.00483407 0.86445900 Singles 0.06164528 -0.16046061 -0.34771956 Pairs 0.16107725 -0.64220980 -1.39167431 Total 1.22476673 -0.80750448 -0.87493487 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85633799 Nuclear energy 203.87981897 Kinetic energy 231.21259678 One electron energy -714.07309555 Two electron energy 278.46200371 Virial quotient -1.00224329 Correlation energy -0.87493487 !RSPT2 STATE 1.1 Energy -231.731272866762 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> -231.598290074780 Correlation energy -0.90871808 !RSPT3 STATE 1.1 Energy -231.765056071006 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 * 19823.53 5815.89 8264.70 5674.18 6.81 61.81 0.02 REAL TIME * 19896.90 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) 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 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: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.71500756 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 65654343 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70196614 Total number of uncontracted configurations: 6802612932 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.72D-02 FXMAX= 0.26D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66178158 Zeroth-order valence energy: -12.37285076 Zeroth-order total energy: -103.15481337 First-order energy: -127.56019420 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.49 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.05790190 -0.01737057 -230.73237813 -0.01737057 -0.79312568 0.58D-01 0.16D+00 149.65 2 1 1 1.22044687 -0.86012366 -231.57513123 -0.84275309 0.00102948 0.11D-03 0.28D-03 222.62 3 1 1 1.22032962 -0.86114096 -231.57614853 -0.00101730 -0.00083092 0.71D-05 0.15D-05 295.86 4 1 1 1.22043446 -0.86119173 -231.57619930 -0.00005077 0.00003164 0.44D-07 0.17D-06 368.46 5 1 1 1.22043670 -0.86119289 -231.57620045 -0.00000115 -0.00001621 0.68D-08 0.11D-08 440.39 6 1 1 1.22043850 -0.86119345 -231.57620101 -0.00000056 0.00000069 0.44D-10 0.22D-09 512.31 7 1 1 1.22043869 -0.86119351 -231.57620107 -0.00000006 -0.00000042 0.11D-10 0.14D-11 584.19 Energies without level shift correction: 7 1 1 1.22043869 -0.79506190 -231.51006946 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00443707 0.00190528 Space S -0.14876369 0.05728839 Space P -0.64186113 0.16124502 ===================================== Analysis of CPU times by interactions ===================================== I S P I 22.4% S 16.6% 21.5% P 0.0% 35.6% 0.1% Initialization: 1.7% Other: 2.1% Total CPU: 584.2 seconds ===================================== gnormi= 1.00190528 gnorms= 0.05728839 gnormp= 0.16124502 gnorm= 1.22043869 ecorri= -0.00443707 ecorrs= -0.14876369 ecorrp= -0.64186113 ecorr= -0.86119351 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002/000 0.6533483 2222222222222000/20/0 0.6533459 222222222222/00022/00 0.1838510 2222222222222/000/020 -0.1073001 2222222222222200/00/0 -0.1072994 222222222222200/2/000 -0.1059650 2222222222222000/200/ -0.1059644 2222222222222000/\//0 -0.0803878 222222222222//00\//\0 -0.0764574 222222222222/\00//\/0 0.0604109 2222222222222/0020/00 -0.0568432 2222222222222/0002/00 0.0568428 222222222222/20020/00 -0.0553549 222222222222/00002/20 -0.0553549 222222222222//00/20\0 -0.0545027 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 0.00190528 -0.00443707 0.85158123 Singles 0.05728839 -0.14876370 -0.32227510 Pairs 0.16124502 -0.64186114 -1.39049964 Total 1.22043869 -0.79506191 -0.86119351 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.71500756 Nuclear energy 203.87981897 Kinetic energy 231.54107758 One electron energy -713.81648401 Two electron energy 278.36046397 Virial quotient -1.00015169 Correlation energy -0.86119351 !RSPT2 STATE 1.3 Energy -231.576201070575 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -231.450772327508 Correlation energy -0.89795582 !RSPT3 STATE 1.3 Energy -231.612963387500 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 27986.19 8162.66 5815.89 8264.70 5674.18 6.81 61.81 0.02 REAL TIME * 28089.58 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.612963387500 RS3 RS3 RS3 RS3 MULTI -231.61296339 -231.76505607 -231.61532564 -231.76514013 -230.71500756 ********************************************************************************************************************************** Molpro calculation terminated