Working directory : /state/partition2/1195559/molpro.HGGuDI7CLE/ Global scratch directory : /state/partition2/1195559/molpro.HGGuDI7CLE/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195559/molpro.HGGuDI7CLE/ id : irsamc Nodes nprocs compute-14-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation memory,2000,m file,2,pyrazine_sa2cas6_avtz_b2u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} Commands initialized (810), CPU time= 0.01 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 * pyrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation 64 bit serial version DATE: 18-Jan-22 TIME: 14:49:53 ********************************************************************************************************************************** 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 pyrazine_sa2cas6_avtz_b2u.wfu assigned. Implementation=df Size= 19.77 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 = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:2) = -262.85081685 -262.66806390 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _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 = -0.65932284 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 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 * 0.20 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.95 SEC, REAL TIME: 15.64 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.52 SEC, REAL TIME: 5.60 SEC FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1556.10 500 700 610 900 950 970 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 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.55 43.43 0.01 REAL TIME * 160.33 SEC DISK USED * 5.34 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 0 4 0 5 0 3 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 52 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 40 (96 determinants, 400 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: 1210 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 182 active/virtual ) Total number of variables: 1410 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 7 8 0 -262.75944038 -262.75944038 -0.00000000 0.00000024 0.00000000 0.00000000 0.24E-06 3.16 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.66E-11) Final energy: -262.75944038 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99869 2.1 2.00000 0.00000 3 1 s 1.00051 3.1 2.00000 0.00000 1 2 s 0.64206 3 2 s 0.61204 4.1 2.00000 0.00000 1 2 s -0.51050 3 2 s 0.58436 3 1 py 0.34768 3 1 pz 0.48051 7 1 s 0.32626 5.1 2.00000 0.00000 1 1 pz 0.34821 3 1 py -0.46919 3 1 pz 0.48257 7 1 s -0.59357 7 3 s 0.27287 6.1 2.00000 0.00000 1 2 s -0.27351 1 1 pz 0.71723 3 1 pz -0.63278 7 1 s 0.40326 1.2 1.00000 0.00000 1 1 px 0.47980 3 1 px 0.64507 2.2 1.00000 0.00000 1 1 px 0.85957 3 1 px -0.55712 1.3 2.00000 0.00000 3 1 s 1.00098 2.3 2.00000 0.00000 1 1 py 0.27487 3 2 s 0.91031 7 1 s 0.32750 3.3 2.00000 0.00000 1 1 py -0.59283 3 1 py 0.42198 3 1 pz 0.71386 4.3 2.00000 0.00000 3 4 s 0.32074 3 1 py 0.60249 3 1 pz -0.54060 7 1 s 0.73030 7 3 s -0.42530 1.4 1.00000 0.00000 3 1 px 0.87879 1.5 2.00000 0.00000 1 1 s 0.99929 2.5 2.00000 0.00000 3 1 s 1.00055 3.5 2.00000 0.00000 1 2 s 0.78549 3 2 s 0.45461 7 3 s -0.29025 4.5 2.00000 0.00000 3 2 s 0.44640 3 4 s 0.32301 3 1 py 0.53086 7 1 s 0.81580 7 3 s -0.33084 5.5 2.00000 0.00000 1 2 s -0.36321 1 5 s -0.58542 1 1 pz 0.81520 3 2 s 0.34803 3 5 s 0.69502 1.6 1.00000 0.00000 1 1 px 0.71513 3 1 px 0.48870 2.6 1.00000 0.00000 1 1 px -0.80945 3 1 px 1.03332 1.7 2.00000 0.00000 3 1 s 1.00028 2.7 2.00000 0.00000 1 1 py 0.49099 1 3 py -0.29512 3 2 s 0.72358 3 5 s 0.28401 3 1 pz -0.36050 7 1 s 0.43197 7 3 s -0.54026 3.7 2.00000 0.00000 1 1 py -0.50722 3 5 s 0.28870 3 1 py 0.69662 7 1 s 0.74656 7 3 s -0.26761 1.8 1.00000 0.00000 3 1 px 1.09478 CI Coefficients of symmetry 1 ============================= 20 2 20 0 0.93379552 22 2 00 0 -0.16287300 20 0 20 2 -0.15086612 2a b a0 b 0.09620998 2b a b0 a 0.09620998 2b a a0 b -0.08051880 2a b b0 a -0.08051880 ab 2 ba 0 -0.07026525 ba 2 ab 0 -0.07026525 a0 b 2a b 0.06174994 b0 a 2b a 0.06174994 bb 2 aa 0 0.05334329 aa 2 bb 0 0.05334329 Energy: -262.85081685 CI Coefficients of symmetry 3 ============================= 2a b 20 0 -0.54373570 2b a 20 0 0.54373570 20 2 b0 a 0.31834606 20 2 a0 b -0.31834606 b2 a 20 0 0.12948273 a2 b 20 0 -0.12948273 2a a bb 0 0.11715695 2b b aa 0 0.11715695 ab 2 b0 a 0.10868516 ba 2 a0 b 0.10868516 20 0 2a b -0.09936024 20 0 2b a 0.09936024 2b a ba 0 -0.09698327 2a b ab 0 -0.09698327 bb 2 a0 a -0.09468741 aa 2 b0 b -0.09468741 b0 a 20 2 -0.09054720 a0 b 20 2 0.09054720 20 2 0a b 0.07787143 20 2 0b a -0.07787143 0b a 20 2 -0.05789226 0a b 20 2 0.05789226 2b a 02 0 -0.05591903 2a b 02 0 0.05591903 Energy: -262.66806390 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.850816847192 Nuclear energy 209.08204438 Kinetic energy 262.54358080 One electron energy -769.32038983 Two electron energy 297.38752861 Virial ratio 2.00117023 !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 -262.668063904280 Nuclear energy 209.08204438 Kinetic energy 263.06589878 One electron energy -769.23448260 Two electron energy 297.48437432 Virial ratio 1.99848770 !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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.659323336165 au = -1.675723004731 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57440 1 1 s 0.99869 2.1 2.00000 -11.27308 3 1 s 1.00051 3.1 2.00000 -1.30286 1 2 s 0.64206 3 2 s 0.61204 4.1 2.00000 -0.89995 1 2 s -0.51050 3 2 s 0.58436 3 1 py 0.34768 3 1 pz 0.48051 7 1 s 0.32626 5.1 2.00000 -0.72480 1 1 pz 0.34821 3 1 py -0.46919 3 1 pz 0.48257 7 1 s -0.59357 7 3 s 0.27287 6.1 2.00000 -0.40621 1 2 s -0.27351 1 1 pz 0.71723 3 1 pz -0.63278 7 1 s 0.40326 1.2 1.91059 -0.54886 1 1 px 0.50593 3 1 px 0.62768 2.2 0.45610 0.04702 1 1 px 0.84445 3 1 px -0.57664 1.3 2.00000 -11.27311 3 1 s 1.00098 2.3 2.00000 -1.04843 1 1 py 0.27487 3 2 s 0.91031 7 1 s 0.32750 3.3 2.00000 -0.69890 1 1 py -0.59283 3 1 py 0.42198 3 1 pz 0.71386 4.3 2.00000 -0.60727 3 4 s 0.32074 3 1 py 0.60249 3 1 pz -0.54060 7 1 s 0.73030 7 3 s -0.42530 1.4 1.56611 -0.31014 3 1 px 0.87879 1.5 2.00000 -15.57441 1 1 s 0.99929 2.5 2.00000 -11.27189 3 1 s 1.00055 3.5 2.00000 -1.21403 1 2 s 0.78549 3 2 s 0.45461 7 3 s -0.29025 4.5 2.00000 -0.67469 3 2 s 0.44640 3 4 s 0.32301 3 1 py 0.53086 7 1 s 0.81580 7 3 s -0.33084 5.5 2.00000 -0.49378 1 2 s -0.36321 1 5 s -0.58542 1 1 pz 0.81520 3 2 s 0.34803 3 5 s 0.69502 1.6 1.76776 -0.40472 1 1 px 0.72338 3 1 px 0.47809 2.6 0.07736 0.36451 1 1 px -0.80208 3 1 px 1.03827 1.7 2.00000 -11.27188 3 1 s 1.00028 2.7 2.00000 -0.88416 1 1 py 0.49099 1 3 py -0.29512 3 2 s 0.72358 3 5 s 0.28401 3 1 pz -0.36050 7 1 s 0.43197 7 3 s -0.54026 3.7 2.00000 -0.54639 1 1 py -0.50722 3 5 s 0.28870 3 1 py 0.69662 7 1 s 0.74656 7 3 s -0.26761 1.8 0.22208 0.11904 3 1 px 1.09478 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 0.93528393 22 2 00 0 -0.16287300 20 0 20 2 -0.15130922 2b a b0 a 0.09608580 2a b a0 b 0.09608580 2a b b0 a -0.08060598 2b a a0 b -0.08060598 ab 2 ba 0 -0.07078586 ba 2 ab 0 -0.07078586 b0 a 2b a 0.06186486 a0 b 2a b 0.06186486 aa 2 bb 0 0.05334329 bb 2 aa 0 0.05334329 02 2 20 0 -0.05041858 Energy: -262.85081685 CI Coefficients of symmetry 3 ============================= 2a b 20 0 -0.53865688 2b a 20 0 0.53865688 20 2 b0 a 0.32254627 20 2 a0 b -0.32254627 a2 b 20 0 -0.14615391 b2 a 20 0 0.14615391 2b b aa 0 0.11623383 2a a bb 0 0.11623383 2a b ab 0 -0.10273502 2b a ba 0 -0.10273502 20 0 2b a 0.10010453 20 0 2a b -0.10010453 ab 2 b0 a 0.09745303 ba 2 a0 b 0.09745303 bb 2 a0 a -0.09490341 aa 2 b0 b -0.09490341 b0 a 20 2 -0.09208397 a0 b 20 2 0.09208397 20 2 0b a -0.07503314 20 2 0a b 0.07503314 0a b 20 2 0.05496601 0b a 20 2 -0.05496601 2a b 02 0 0.05451799 2b a 02 0 -0.05451799 02 2 a0 b 0.05335101 02 2 b0 a -0.05335101 Energy: -262.66806390 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 48.69 5.14 43.43 0.01 REAL TIME * 166.93 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 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 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.99 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85081685 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-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: 1225338 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3655364 Total number of uncontracted configurations: 177836580 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97426916 Zeroth-order valence energy: -21.55007257 Zeroth-order total energy: -134.44229735 First-order energy: -128.40851949 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06547771 -0.01964331 -262.87046016 -0.01964331 -0.87261171 0.65D-01 0.17D+00 3.21 2 1 1 1.23570355 -0.94529477 -263.79611162 -0.92565146 0.00121362 0.54D-04 0.13D-03 4.17 3 1 1 1.23520425 -0.94566241 -263.79647926 -0.00036764 -0.00040154 0.70D-06 0.14D-06 5.12 4 1 1 1.23525059 -0.94567818 -263.79649503 -0.00001577 0.00000439 0.10D-08 0.25D-08 6.08 5 1 1 1.23524976 -0.94567792 -263.79649476 0.00000026 -0.00000145 0.21D-10 0.51D-11 7.02 6 1 1 1.23524992 -0.94567796 -263.79649481 -0.00000004 0.00000002 0.60D-13 0.11D-12 7.96 Energies without level shift correction: 6 1 1 1.23524992 -0.87510298 -263.72591983 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00506221 0.00240656 Space S -0.16211280 0.06448076 Space P -0.70792798 0.16836261 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 12.6% 6.5% P 0.4% 35.4% 3.0% Initialization: 34.3% Other: 3.4% Total CPU: 8.0 seconds ===================================== gnormi= 1.00240656 gnorms= 0.06448076 gnormp= 0.16836261 gnorm= 1.23524992 ecorri= -0.00506221 ecorrs= -0.16211280 ecorrp= -0.70792798 ecorr= -0.94567796 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9352840 22222/222\222/022\ 0.1766920 222222222222200220 -0.1628726 222220222022220222 -0.1513087 2222/0222\2222/22\ 0.1034040 2222//2222222\\220 0.0923932 2222/\2222222/\220 0.0882279 222202222222220220 -0.0504193 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 0.00240656 -0.00506221 0.93473701 Singles 0.06448076 -0.16211279 -0.35037361 Pairs 0.16836261 -0.70792796 -1.53004136 Total 1.23524992 -0.87510296 -0.94567796 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85081685 Nuclear energy 209.08204438 Kinetic energy 263.13257350 One electron energy -768.86461874 Two electron energy 295.98607955 Virial quotient -1.00252314 Correlation energy -0.94567796 !RSPT2 STATE 1.1 Energy -263.796494807180 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> -263.630327113516 Correlation energy -0.96288999 !RSPT3 STATE 1.1 Energy -263.813706837349 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 99.85 51.16 5.14 43.43 0.01 REAL TIME * 219.50 SEC DISK USED * 5.34 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: 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 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66806390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 36330 Number of internal configurations: 3780 Number of singly external configurations: 1189030 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3618940 Total number of uncontracted configurations: 171586651 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97426916 Zeroth-order valence energy: -20.86334451 Zeroth-order total energy: -133.75556930 First-order energy: -128.91249461 Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 477485 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 1.07648296 -0.02294489 -262.69100879 -0.02294489 -0.87981495 0.76D-01 0.17D+00 0.67 2 1 1 1.25224315 -0.95712986 -263.62519376 -0.93418497 0.00107746 0.96D-04 0.14D-03 1.59 3 1 1 1.25183834 -0.95754585 -263.62560975 -0.00041599 -0.00038084 0.19D-05 0.31D-06 2.51 4 1 1 1.25191170 -0.95757049 -263.62563439 -0.00002464 0.00000578 0.72D-08 0.78D-08 3.44 5 1 1 1.25191306 -0.95757092 -263.62563483 -0.00000043 -0.00000198 0.41D-09 0.39D-10 4.37 6 1 1 1.25191340 -0.95757102 -263.62563492 -0.00000010 0.00000005 0.27D-11 0.17D-11 5.30 Energies without level shift correction: 6 1 1 1.25191340 -0.88199700 -263.55006090 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00483635 0.00255551 Space S -0.15783673 0.07534163 Space P -0.71932392 0.17401625 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 17.9% 10.0% P 0.6% 51.1% 4.3% Initialization: 3.6% Other: 5.8% Total CPU: 5.3 seconds ===================================== gnormi= 1.00255551 gnorms= 0.07534163 gnormp= 0.17401625 gnorm= 1.25191340 ecorri= -0.00483635 ecorrs= -0.15783673 ecorrp= -0.71932392 ecorr= -0.95757102 Reference coefficients greater than 0.0500000 ============================================= 22222/222\22220220 0.7617758 2222202222222/022\ 0.4561496 2222/2222\22220220 0.2066927 22222/222/222\\220 -0.2013231 2222//2222222\022\ 0.1643778 22222022202222/22\ 0.1415686 2222/0222\22220222 -0.1302266 22222022222220/22\ -0.1061131 2222/\2222222/022\ 0.1000026 22222/222\222/\220 0.0892357 22220/222\22220222 -0.0777337 22222/222\22202220 -0.0770997 2222022222222/022\ -0.0754496 2222202220222/222\ -0.0603285 2222/2222/222\\220 -0.0552203 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 222220222\22220220 3.2 0.0511314 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 0.00255551 -0.00483635 0.94706949 Singles 0.07534163 -0.15783672 -0.34272196 Pairs 0.17401625 -0.71932391 -1.56191854 Total 1.25191340 -0.88199697 -0.95757102 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66806390 Nuclear energy 209.08204438 Kinetic energy 263.55454881 One electron energy -768.66411866 Two electron energy 295.95643936 Virial quotient -1.00026972 Correlation energy -0.95757102 !RSPT2 STATE 1.3 Energy -263.625634921808 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> -263.435412193532 Correlation energy -0.96065359 !RSPT3 STATE 1.3 Energy -263.628717490551 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 147.24 47.38 51.16 5.14 43.43 0.01 REAL TIME * 267.97 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 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 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85081685 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.53D-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: 1225338 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3655364 Total number of uncontracted configurations: 177836580 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97426916 Zeroth-order valence energy: -14.17358617 Zeroth-order total energy: -127.06581096 First-order energy: -135.78500589 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 485378 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 1.06172574 -0.01851772 -262.86933457 -0.01851772 -0.86738220 0.62D-01 0.17D+00 0.67 2 1 1 1.23097348 -0.93865747 -263.78947432 -0.92013975 0.00116257 0.48D-04 0.12D-03 1.62 3 1 1 1.23049341 -0.93899976 -263.78981661 -0.00034229 -0.00037659 0.60D-06 0.12D-06 2.58 4 1 1 1.23053714 -0.93901457 -263.78983142 -0.00001481 0.00000399 0.88D-09 0.21D-08 3.54 5 1 1 1.23053635 -0.93901432 -263.78983117 0.00000025 -0.00000131 0.17D-10 0.44D-11 4.50 6 1 1 1.23053650 -0.93901436 -263.78983121 -0.00000004 0.00000001 0.48D-13 0.85D-13 5.44 Energies without level shift correction: 6 1 1 1.23053650 -0.86985341 -263.72067026 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00492114 0.00225322 Space S -0.15834745 0.06081771 Space P -0.70658483 0.16746557 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 18.0% 9.6% P 0.4% 52.2% 4.4% Initialization: 3.5% Other: 5.5% Total CPU: 5.4 seconds ===================================== gnormi= 1.00225322 gnorms= 0.06081771 gnormp= 0.16746557 gnorm= 1.23053650 ecorri= -0.00492114 ecorrs= -0.15834745 ecorrp= -0.70658483 ecorr= -0.93901436 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9352840 22222/222\222/022\ 0.1766920 222222222222200220 -0.1628726 222220222022220222 -0.1513087 2222/0222\2222/22\ 0.1034040 2222//2222222\\220 0.0923932 2222/\2222222/\220 0.0882279 222202222222220220 -0.0504193 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 0.00225322 -0.00492114 0.92838952 Singles 0.06081771 -0.15834745 -0.34187491 Pairs 0.16746557 -0.70658481 -1.52552898 Total 1.23053650 -0.86985339 -0.93901436 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85081685 Nuclear energy 209.08204438 Kinetic energy 263.12873833 One electron energy -768.87502986 Two electron energy 296.00315427 Virial quotient -1.00251243 Correlation energy -0.93901436 !RSPT2 STATE 1.1 Energy -263.789831208971 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> -263.633380188814 Correlation energy -0.96297275 !RSPT3 STATE 1.1 Energy -263.813789598588 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 195.76 48.52 47.38 51.16 5.14 43.43 0.01 REAL TIME * 317.64 SEC DISK USED * 5.34 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: 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 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66806390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 36330 Number of internal configurations: 3780 Number of singly external configurations: 1189030 Number of doubly external configurations: 2426130 Total number of contracted configurations: 3618940 Total number of uncontracted configurations: 171586651 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.52D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97426916 Zeroth-order valence energy: -13.80305575 Zeroth-order total energy: -126.69528054 First-order energy: -135.97278337 Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 477485 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 1.05888721 -0.01766616 -262.68573007 -0.01766616 -0.86211288 0.59D-01 0.17D+00 0.66 2 1 1 1.23110342 -0.93308006 -263.60114396 -0.91541390 0.00093962 0.63D-04 0.10D-03 1.59 3 1 1 1.23060548 -0.93336506 -263.60142896 -0.00028500 -0.00030294 0.61D-06 0.18D-06 2.52 4 1 1 1.23066790 -0.93338552 -263.60144942 -0.00002046 0.00000365 0.17D-08 0.27D-08 3.44 5 1 1 1.23066750 -0.93338539 -263.60144929 0.00000013 -0.00000125 0.29D-10 0.89D-11 4.35 6 1 1 1.23066779 -0.93338547 -263.60144937 -0.00000008 0.00000002 0.12D-12 0.19D-12 5.27 Energies without level shift correction: 6 1 1 1.23066779 -0.86418513 -263.53224904 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00442808 0.00209229 Space S -0.14566049 0.05810857 Space P -0.71409656 0.17046692 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 18.4% 9.7% P 0.4% 51.8% 4.4% Initialization: 3.6% Other: 5.1% Total CPU: 5.3 seconds ===================================== gnormi= 1.00209229 gnorms= 0.05810857 gnormp= 0.17046692 gnorm= 1.23066779 ecorri= -0.00442808 ecorrs= -0.14566049 ecorrp= -0.71409656 ecorr= -0.93338547 Reference coefficients greater than 0.0500000 ============================================= 22222/222\22220220 0.7617758 2222202222222/022\ 0.4561496 2222/2222\22220220 0.2066927 22222/222/222\\220 -0.2013231 2222//2222222\022\ 0.1643778 22222022202222/22\ 0.1415686 2222/0222\22220222 -0.1302266 22222022222220/22\ -0.1061131 2222/\2222222/022\ 0.1000026 22222/222\222/\220 0.0892357 22220/222\22220222 -0.0777337 22222/222\22202220 -0.0770997 2222022222222/022\ -0.0754496 2222202220222/222\ -0.0603285 2222/2222/222\\220 -0.0552203 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 0.00209229 -0.00442808 0.92382013 Singles 0.05810857 -0.14566049 -0.31464875 Pairs 0.17046692 -0.71409655 -1.54255685 Total 1.23066779 -0.86418512 -0.93338547 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66806390 Nuclear energy 209.08204438 Kinetic energy 263.58036416 One electron energy -768.75792859 Two electron energy 296.07443484 Virial quotient -1.00008000 Correlation energy -0.93338547 !RSPT2 STATE 1.3 Energy -263.601449373014 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> -263.447085390696 Correlation energy -0.95871664 !RSPT3 STATE 1.3 Energy -263.626780546570 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 19.78 500 610 700 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 * 243.21 47.44 48.52 47.38 51.16 5.14 43.43 0.01 REAL TIME * 366.19 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.626780546570 RS3 RS3 RS3 RS3 MULTI -263.62678055 -263.81378960 -263.62871749 -263.81370684 -262.66806390 ********************************************************************************************************************************** Molpro calculation terminated