Working directory : /state/partition1/1195645/molpro.hW53PMHLZa/ Global scratch directory : /state/partition1/1195645/molpro.hW53PMHLZa/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195645/molpro.hW53PMHLZa/ 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 ***,pyrazine, CASPT3/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding three 3px memory,2000,m file,2,pyrazine_sa4cas9_b1u.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,6,4,4,1,5,2,3,2 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,5,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,5,0} {RS3,shift=0.3 wf,42,5,0 state,1,2} {RS3,shift=0.3 wf,42,5,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,5,0 state,1,3} Commands initialized (810), CPU time= 0.01 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 * pyrazine, CASPT3/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding three 3p 64 bit serial version DATE: 19-Jan-22 TIME: 11:12:10 ********************************************************************************************************************************** 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_sa4cas9_b1u.wfu assigned. Implementation=df Size= 19.78 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 = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _EMP2 = -263.50236153 _EMP3 = -263.49852480 _ENERGC(1:3) = -263.34439095 -263.27155395 -263.28057294 _ENERGR = -262.49626940 _ENERGU = -263.41899382 _ENERGY = -263.49852480 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -262.60145766 _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -263.28057294 _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(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.19 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: 15.37 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.32 SEC, REAL TIME: 5.36 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.09 42.95 0.01 REAL TIME * 48.24 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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=Singlet Space symmetry=5 Number of states: 3 Number of CSFs: 620 (1760 determinants, 7056 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1291 ( 0 closed/active, 1028 closed/virtual, 0 active/active, 263 active/virtual ) Total number of variables: 8371 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 10 39 0 -262.60145766 -262.60145766 -0.00000000 0.00003637 0.00000001 0.00000002 0.18E-07 3.07 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07) Final energy: -262.60145766 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99873 2.1 2.00000 0.00000 3 1 s 1.00056 3.1 2.00000 0.00000 1 2 s 0.65057 3 2 s 0.60646 4.1 2.00000 0.00000 1 2 s -0.51375 3 2 s 0.59460 3 1 py 0.33709 3 1 pz 0.49120 7 1 s 0.31377 5.1 2.00000 0.00000 1 1 pz 0.36152 3 1 py -0.48258 3 1 pz 0.46927 7 1 s -0.59175 7 3 s 0.27943 6.1 2.00000 0.00000 1 2 s -0.27775 1 1 pz 0.72644 3 1 pz -0.64360 7 1 s 0.40717 1.2 1.00000 0.00000 1 1 px 0.51064 3 1 px 0.61437 2.2 1.00000 0.00000 1 1 px 0.65738 1 4 px 0.64055 3 1 px -0.49266 3 4 px -0.53093 3.2 1.00000 0.00000 1 4 px 0.60659 3 1 px 0.40182 3 4 px -1.00622 7 3 px 0.28211 4.2 1.00000 0.00000 1 1 px -0.95275 1 3 px 0.67144 1 4 px 1.22168 3 4 px -0.60278 1.3 2.00000 0.00000 3 1 s 1.00101 2.3 2.00000 0.00000 1 1 py 0.28579 3 2 s 0.91430 7 1 s 0.31830 3.3 2.00000 0.00000 1 1 py -0.59864 3 1 py 0.42362 3 1 pz 0.71370 4.3 2.00000 0.00000 3 4 s 0.32487 3 1 py 0.61121 3 1 pz -0.54902 7 1 s 0.72942 7 3 s -0.43603 1.4 1.00000 0.00000 3 1 px 0.87375 1.5 2.00000 0.00000 1 1 s 0.99933 2.5 2.00000 0.00000 3 1 s 1.00060 3.5 2.00000 0.00000 1 2 s 0.79244 3 2 s 0.45149 7 3 s -0.28722 4.5 2.00000 0.00000 3 2 s 0.45541 3 4 s 0.32030 3 1 py 0.53828 7 1 s 0.81152 7 3 s -0.32681 5.5 2.00000 0.00000 1 2 s -0.37490 1 5 s -0.58605 1 1 pz 0.82644 3 2 s 0.35099 3 5 s 0.71311 1.6 1.00000 0.00000 1 1 px 0.72585 3 1 px 0.47002 2.6 1.00000 0.00000 1 1 px -0.81227 3 1 px 1.05420 1.7 2.00000 0.00000 3 1 s 1.00032 2.7 2.00000 0.00000 1 1 py 0.50746 1 3 py -0.30005 3 2 s 0.72441 3 5 s 0.29750 3 1 pz -0.36233 7 1 s 0.41428 7 3 s -0.53115 3.7 2.00000 0.00000 1 1 py -0.50309 3 5 s 0.29545 3 1 py 0.70295 7 1 s 0.75238 7 3 s -0.28419 1.8 1.00000 0.00000 3 1 px 0.77976 3 3 px 0.41628 3 4 px 2.14226 2.8 1.00000 0.00000 3 1 px -0.95366 3 3 px 0.66523 3 4 px 3.89983 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.93691441 2200 2 00 00 -0.12959976 2000 0 20 20 -0.11374968 2b00 a b0 a0 0.07496830 2a00 b a0 b0 0.07496830 2a00 b b0 a0 -0.06608951 2b00 a a0 b0 -0.06608951 ba00 2 ab 00 -0.06266283 ab00 2 ba 00 -0.06266283 2000 0 20 ba -0.05914639 2000 0 20 ab 0.05914639 a000 b 2a b0 0.05208037 b000 a 2b a0 0.05208037 Energy: -262.85074687 CI Coefficients of symmetry 5 ============================= 2000 a 20 b0 0.60801441 -0.19881181 -0.20360213 2000 b 20 a0 -0.60801441 0.19881181 0.20360213 20b0 2 a0 00 0.01793461 0.50570846 -0.41711779 20a0 2 b0 00 -0.01793461 -0.50570846 0.41711779 2a00 2 b0 00 -0.30032066 -0.36433238 -0.45949809 2b00 2 a0 00 0.30032066 0.36433238 0.45949809 a200 2 b0 00 0.05488962 0.08041187 0.09347841 b200 2 a0 00 -0.05488962 -0.08041187 -0.09347841 bba0 2 a0 00 -0.00239284 0.07093581 -0.07343275 aab0 2 b0 00 -0.00239284 0.07093581 -0.07343275 200a 2 b0 00 -0.00113606 -0.01938474 -0.06950535 200b 2 a0 00 0.00113606 0.01938474 0.06950535 20a0 2 0b 00 0.00780904 0.06392104 -0.04048172 20b0 2 0a 00 -0.00780904 -0.06392104 0.04048172 bb00 a 20 a0 -0.06319835 -0.00160612 0.00048581 aa00 b 20 b0 -0.06319835 -0.00160612 0.00048581 22b0 0 a0 00 -0.01998213 -0.06296593 0.01646277 22a0 0 b0 00 0.01998213 0.06296593 -0.01646277 a0b0 b 20 a0 -0.00887849 0.06246348 -0.03693080 b0a0 a 20 b0 -0.00887849 0.06246348 -0.03693080 2000 a 20 0b 0.01912006 -0.05672954 -0.06182860 2000 b 20 0a -0.01912006 0.05672954 0.06182860 ab00 b 20 a0 0.06159640 0.02959257 0.03336155 ba00 a 20 b0 0.06159640 0.02959257 0.03336155 2a00 0 b0 20 -0.02096334 0.05028634 0.05802386 2b00 0 a0 20 0.02096334 -0.05028634 -0.05802386 2000 b ab a0 -0.00342330 0.01565384 0.05674812 2000 a ba b0 -0.00342330 0.01565384 0.05674812 a000 2 b0 20 -0.05460020 0.02211124 0.03320050 b000 2 a0 20 0.05460020 -0.02211124 -0.03320050 2200 b 00 a0 0.05110830 -0.04222234 -0.05247826 2200 a 00 b0 -0.05110830 0.04222234 0.05247826 aba0 2 b0 00 0.00360051 -0.03815780 0.05075976 bab0 2 a0 00 0.00360051 -0.03815780 0.05075976 Energy: -262.55516429 -262.50365009 -262.49626940 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.850746865680 Nuclear energy 209.08204438 Kinetic energy 263.00182040 One electron energy -770.32760313 Two electron energy 298.39481189 Virial ratio 1.99942558 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -262.555164287330 Nuclear energy 209.08204438 Kinetic energy 262.70935526 One electron energy -767.85988785 Two electron energy 296.22267918 Virial ratio 1.99941307 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -262.503650091449 Nuclear energy 209.08204438 Kinetic energy 262.03225262 One electron energy -763.87192699 Two electron energy 292.28623252 Virial ratio 2.00179901 !MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 3.5 ===================== !MCSCF STATE 3.5 Energy -262.496269398876 Nuclear energy 209.08204438 Kinetic energy 262.75197301 One electron energy -767.90641715 Two electron energy 296.32810338 Virial ratio 1.99902683 !MCSCF STATE 3.5 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|DMZ|1.5> 0.801000018327 au = 2.035805626580 Debye !MCSCF trans <1.1|DMZ|2.5> -0.623567185812 au = -1.584845888115 Debye !MCSCF trans <1.1|DMZ|3.5> -1.670304570124 au = -4.245212689336 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.63294 1 1 s 0.99873 2.1 2.00000 -11.31760 3 1 s 1.00056 3.1 2.00000 -1.34814 1 2 s 0.65057 3 2 s 0.60646 4.1 2.00000 -0.93829 1 2 s -0.51375 3 2 s 0.59460 3 1 py 0.33709 3 1 pz 0.49120 7 1 s 0.31377 5.1 2.00000 -0.76288 1 1 pz 0.36152 3 1 py -0.48258 3 1 pz 0.46927 7 1 s -0.59175 7 3 s 0.27943 6.1 2.00000 -0.44905 1 2 s -0.27775 1 1 pz 0.72644 3 1 pz -0.64360 7 1 s 0.40717 1.2 1.93014 -0.58051 1 1 px 0.51064 3 1 px 0.61437 2.2 0.31371 0.01473 1 1 px 0.65738 1 4 px 0.64055 3 1 px -0.49266 3 4 px -0.53093 3.2 0.25711 0.07096 1 4 px 0.60659 3 1 px 0.40182 3 4 px -1.00622 7 3 px 0.28211 4.2 0.01284 0.46822 1 1 px -0.95275 1 3 px 0.67144 1 4 px 1.22168 3 4 px -0.60278 1.3 2.00000 -11.31764 3 1 s 1.00101 2.3 2.00000 -1.08757 1 1 py 0.28579 3 2 s 0.91430 7 1 s 0.31830 3.3 2.00000 -0.74286 1 1 py -0.59864 3 1 py 0.42362 3 1 pz 0.71370 4.3 2.00000 -0.64290 3 4 s 0.32487 3 1 py 0.61121 3 1 pz -0.54902 7 1 s 0.72942 7 3 s -0.43603 1.4 1.67207 -0.35137 3 1 px 0.87375 1.5 2.00000 -15.63295 1 1 s 0.99933 2.5 2.00000 -11.31640 3 1 s 1.00060 3.5 2.00000 -1.25964 1 2 s 0.79244 3 2 s 0.45149 7 3 s -0.28722 4.5 2.00000 -0.70746 3 2 s 0.45541 3 4 s 0.32030 3 1 py 0.53828 7 1 s 0.81152 7 3 s -0.32681 5.5 2.00000 -0.54025 1 2 s -0.37490 1 5 s -0.58605 1 1 pz 0.82644 3 2 s 0.35099 3 5 s 0.71311 1.6 1.45998 -0.40157 1 1 px 0.72585 3 1 px 0.47002 2.6 0.04011 0.34586 1 1 px -0.81227 3 1 px 1.05420 1.7 2.00000 -11.31640 3 1 s 1.00032 2.7 2.00000 -0.92541 1 1 py 0.50746 1 3 py -0.30005 3 2 s 0.72441 3 5 s 0.29750 3 1 pz -0.36233 7 1 s 0.41428 7 3 s -0.53115 3.7 2.00000 -0.58357 1 1 py -0.50309 3 5 s 0.29545 3 1 py 0.70295 7 1 s 0.75238 7 3 s -0.28419 1.8 0.29377 0.05359 3 1 px 0.77976 3 3 px 0.41628 3 4 px 2.14226 2.8 0.02028 0.27394 3 1 px -0.95366 3 3 px 0.66523 3 4 px 3.89983 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 0.93691441 2200 2 00 00 -0.12959976 2000 0 20 20 -0.11374968 2b00 a b0 a0 0.07496830 2a00 b a0 b0 0.07496830 2a00 b b0 a0 -0.06608951 2b00 a a0 b0 -0.06608951 ba00 2 ab 00 -0.06266283 ab00 2 ba 00 -0.06266283 2000 0 20 ba -0.05914639 2000 0 20 ab 0.05914639 a000 b 2a b0 0.05208037 b000 a 2b a0 0.05208037 Energy: -262.85074687 CI Coefficients of symmetry 5 ============================= 2000 a 20 b0 0.60801441 -0.19881181 -0.20360213 2000 b 20 a0 -0.60801441 0.19881181 0.20360213 20b0 2 a0 00 0.01793461 0.50570846 -0.41711779 20a0 2 b0 00 -0.01793461 -0.50570846 0.41711779 2a00 2 b0 00 -0.30032066 -0.36433238 -0.45949809 2b00 2 a0 00 0.30032066 0.36433238 0.45949809 a200 2 b0 00 0.05488962 0.08041187 0.09347841 b200 2 a0 00 -0.05488962 -0.08041187 -0.09347841 bba0 2 a0 00 -0.00239284 0.07093581 -0.07343275 aab0 2 b0 00 -0.00239284 0.07093581 -0.07343275 200a 2 b0 00 -0.00113606 -0.01938474 -0.06950535 200b 2 a0 00 0.00113606 0.01938474 0.06950535 20a0 2 0b 00 0.00780904 0.06392104 -0.04048172 20b0 2 0a 00 -0.00780904 -0.06392104 0.04048172 bb00 a 20 a0 -0.06319835 -0.00160612 0.00048581 aa00 b 20 b0 -0.06319835 -0.00160612 0.00048581 22b0 0 a0 00 -0.01998213 -0.06296593 0.01646277 22a0 0 b0 00 0.01998213 0.06296593 -0.01646277 a0b0 b 20 a0 -0.00887849 0.06246348 -0.03693080 b0a0 a 20 b0 -0.00887849 0.06246348 -0.03693080 2000 a 20 0b 0.01912006 -0.05672954 -0.06182860 2000 b 20 0a -0.01912006 0.05672954 0.06182860 ab00 b 20 a0 0.06159640 0.02959257 0.03336155 ba00 a 20 b0 0.06159640 0.02959257 0.03336155 2a00 0 b0 20 -0.02096334 0.05028634 0.05802386 2b00 0 a0 20 0.02096334 -0.05028634 -0.05802386 2000 b ab a0 -0.00342330 0.01565384 0.05674812 2000 a ba b0 -0.00342330 0.01565384 0.05674812 a000 2 b0 20 -0.05460020 0.02211124 0.03320050 b000 2 a0 20 0.05460020 -0.02211124 -0.03320050 2200 b 00 a0 0.05110830 -0.04222234 -0.05247826 2200 a 00 b0 -0.05110830 0.04222234 0.05247826 aba0 2 b0 00 0.00360051 -0.03815780 0.05075976 bab0 2 a0 00 0.00360051 -0.03815780 0.05075976 Energy: -262.55516429 -262.50365009 -262.49626940 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 * 48.44 5.35 42.95 0.01 REAL TIME * 54.13 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: 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.02 sec, npass= 1 Memory used: 4.18 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85074687 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.66D-06 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 31375670 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34821061 Total number of uncontracted configurations: 2734083070 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -20.95971735 Zeroth-order total energy: -133.85254841 First-order energy: -128.99819845 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.50 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07597071 -0.02279121 -262.87353808 -0.02279121 -0.88636453 0.76D-01 0.17D+00 76.26 2 1 1 1.24067570 -0.94453872 -263.79528559 -0.92174751 0.00558474 0.35D-03 0.35D-03 114.70 3 1 1 1.23396107 -0.94411390 -263.79486077 0.00042482 -0.00098236 0.61D-05 0.26D-05 153.01 4 1 1 1.23430451 -0.94423478 -263.79498164 -0.00012088 0.00008014 0.70D-07 0.88D-07 191.22 5 1 1 1.23428451 -0.94422910 -263.79497597 0.00000567 -0.00001338 0.29D-08 0.12D-08 229.33 6 1 1 1.23428689 -0.94422983 -263.79497669 -0.00000072 0.00000145 0.46D-10 0.62D-10 267.35 7 1 1 1.23428669 -0.94422977 -263.79497663 0.00000006 -0.00000026 0.26D-11 0.12D-11 305.30 Energies without level shift correction: 7 1 1 1.23428669 -0.87394376 -263.72469062 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00590759 0.00270301 Space S -0.18026682 0.07068538 Space P -0.68776936 0.16089830 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.3% S 18.3% 11.5% P 0.1% 43.9% 0.1% Initialization: 3.0% Other: 2.7% Total CPU: 305.3 seconds ===================================== gnormi= 1.00270301 gnorms= 0.07068538 gnormp= 0.16089830 gnorm= 1.23428669 ecorri= -0.00590759 ecorrs= -0.18026682 ecorrp= -0.68776936 ecorr= -0.94422977 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9369144 22222/00222\222/022\0 0.1410576 222222002222222002200 -0.1296007 222220002220222202220 -0.1137495 2222/000222\2222/22\0 0.0864659 2222200022202222022/\ 0.0836454 2222//002222222\\2200 0.0807184 2222/\002222222/\2200 0.0787230 22222/00222\222/0220\ -0.0705189 22222/0\2222222002200 0.0697763 222220/0222\222/022\0 -0.0546295 2222/000222\2222/220\ -0.0508433 22222/\02222222002200 0.0500190 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 61 2.8 1.8 14.5 14.5 1 1 1 0.05743266 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 0.00270301 -0.00590759 0.93146441 Singles 0.07068538 -0.18026683 -0.38952919 Pairs 0.16089830 -0.68776938 -1.48616499 Total 1.23428669 -0.87394380 -0.94422977 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85074687 Nuclear energy 209.08204438 Kinetic energy 263.28467524 One electron energy -769.22747112 Two electron energy 296.35045011 Virial quotient -1.00193821 Correlation energy -0.94422977 !RSPT2 STATE 1.1 Energy -263.794976633005 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> -263.630864244460 Correlation energy -0.96288855 !RSPT3 STATE 1.1 Energy -263.813635411300 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 * 5594.90 5546.46 5.35 42.95 0.01 REAL TIME * 5616.52 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.95D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -21.93305313 Zeroth-order total energy: -134.82588419 First-order energy: -127.72928010 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.40 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.09668955 -0.02900687 -262.58417115 -0.02900687 -0.91196386 0.97D-01 0.17D+00 88.71 2 1 1 1.26424055 -0.99217766 -263.54734195 -0.96317079 0.00227182 0.15D-03 0.31D-03 126.52 3 1 1 1.26303175 -0.99295889 -263.54812318 -0.00078123 -0.00089352 0.64D-05 0.12D-05 164.12 4 1 1 1.26313898 -0.99300491 -263.54816920 -0.00004602 0.00003396 0.34D-07 0.11D-06 201.54 5 1 1 1.26313951 -0.99300534 -263.54816963 -0.00000043 -0.00001177 0.43D-08 0.70D-09 238.95 6 1 1 1.26314053 -0.99300565 -263.54816994 -0.00000031 0.00000063 0.34D-10 0.11D-09 276.38 Energies without level shift correction: 6 1 1 1.26314053 -0.91406349 -263.46922778 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00810565 0.00392378 Space S -0.21611149 0.09488011 Space P -0.68984635 0.16433664 ===================================== Analysis of CPU times by interactions ===================================== I S P I 28.0% S 16.8% 10.3% P 0.1% 39.8% 0.1% Initialization: 2.4% Other: 2.5% Total CPU: 276.4 seconds ===================================== gnormi= 1.00392378 gnorms= 0.09488011 gnormp= 0.16433664 gnorm= 1.26314053 ecorri= -0.00810565 ecorrs= -0.21611149 ecorrp= -0.68984635 ecorr= -0.99300565 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022\0 0.8598626 22222/002222222\02200 -0.4247170 2222//00222\2222022\0 -0.1094627 2222/2002222222\02200 0.0776258 2222/0002222222\02220 -0.0772162 22222200222/2220022\0 -0.0722780 2222/\00222/2222022\0 -0.0599942 222220/022202222\2200 -0.0593575 2222//00222/222\\22\0 0.0582321 22222/0022202222\2200 0.0557099 22222/0\222/2220022\0 0.0548329 22220200222/2222022\0 -0.0543628 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00392378 -0.00810565 0.97539399 Singles 0.09488011 -0.21611144 -0.46955143 Pairs 0.16433664 -0.68984613 -1.49884821 Total 1.26314053 -0.91406322 -0.99300565 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55516429 Nuclear energy 209.08204438 Kinetic energy 263.21112954 One electron energy -767.35788561 Two electron energy 294.72767130 Virial quotient -1.00128049 Correlation energy -0.99300565 !RSPT2 STATE 1.5 Energy -263.548169936427 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.344390944806 Correlation energy -0.99690401 !RSPT3 STATE 1.5 Energy -263.552068295305 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 * 10919.99 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 10955.16 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.50365009 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -24.33434104 Zeroth-order total energy: -137.22717211 First-order energy: -125.27647799 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08695989 -0.02608797 -262.52973806 -0.02608797 -0.85174226 0.87D-01 0.15D+00 351.25 2 1 2 1.24494524 -0.94465988 -263.44830997 -0.91857191 -0.00263658 0.16D-03 0.20D-03 389.18 3 1 2 1.25040846 -0.94727620 -263.45092629 -0.00261632 -0.00051714 0.27D-05 0.70D-06 426.94 4 1 2 1.25067730 -0.94736418 -263.45101427 -0.00008798 -0.00001931 0.25D-07 0.37D-07 464.54 5 1 2 1.25068983 -0.94736808 -263.45101817 -0.00000390 -0.00000555 0.18D-08 0.56D-09 502.09 6 1 2 1.25069152 -0.94736858 -263.45101867 -0.00000051 -0.00000038 0.41D-10 0.43D-10 539.58 7 1 2 1.25069175 -0.94736865 -263.45101874 -0.00000007 -0.00000011 0.29D-11 0.14D-11 577.03 Energies without level shift correction: 7 1 2 1.25069175 -0.87216113 -263.37581122 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00873444 0.00420973 Space S -0.20058827 0.08942065 Space P -0.66283842 0.15706137 ===================================== Analysis of CPU times by interactions ===================================== I S P I 58.9% S 9.5% 5.9% P 0.0% 23.0% 0.1% Initialization: 1.1% Other: 1.4% Total CPU: 577.0 seconds ===================================== gnormi= 1.00420973 gnorms= 0.08942065 gnormp= 0.15706137 gnorm= 1.25069175 ecorri= -0.00873444 ecorrs= -0.20058827 ecorrp= -0.66283842 ecorr= -0.94736865 Reference coefficients greater than 0.0500000 ============================================= 222220/02222222\02200 0.7151503 22222/002222222\02200 0.5152759 22222000222/2222022\0 0.2811766 2222//\02222222\02200 -0.1228585 2222/2002222222\02200 -0.1137260 222220/022222220\2200 -0.0903949 2222/0\0222/2222022\0 0.0897318 222222/02220222\02200 -0.0890460 22222000222/22220220\ 0.0802326 22222/002220222\02220 -0.0711197 222220/022202222\2200 0.0679422 22222/0022202222\2200 0.0670671 222220/02220222\02220 -0.0643627 222202/02222222\02200 -0.0623492 2222/0/0222\2222022\0 0.0609532 22222200222/2220022\0 -0.0597148 2222/\00222/2222022\0 0.0575826 222220/02220222\022/\ 0.0551785 22222//0222\2220022\0 -0.0520623 2222/0/0222\222\/22\0 -0.0506756 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00420973 -0.00873444 0.92839336 Singles 0.08942065 -0.20058826 -0.43577047 Pairs 0.15706137 -0.66283839 -1.43999154 Total 1.25069175 -0.87216108 -0.94736865 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.50365009 Nuclear energy 209.08204438 Kinetic energy 262.94705384 One electron energy -764.18523693 Two electron energy 291.65217381 Virial quotient -1.00191660 Correlation energy -0.94736865 !RSPT2 STATE 2.5 Energy -263.451018743933 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.271553948680 Correlation energy -0.96041104 !RSPT3 STATE 2.5 Energy -263.464061128935 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 * 16545.53 5625.54 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 16595.52 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -262.49626940 2 -262.50365009 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D-01 FXMAX= 0.33D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -21.77975801 Zeroth-order total energy: -134.67258908 First-order energy: -127.82368032 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 3 1.10879625 -0.03263887 -262.52890827 -0.03263887 -0.91768842 0.11D+00 0.17D+00 224.59 2 1 3 1.27900685 -1.00538225 -263.50165165 -0.97274337 -0.00046403 0.13D-03 0.27D-03 262.52 3 1 3 1.27779012 -1.00604933 -263.50231873 -0.00066708 -0.00080984 0.53D-05 0.89D-06 300.15 4 1 3 1.27788956 -1.00609102 -263.50236042 -0.00004169 0.00001392 0.27D-07 0.10D-06 337.69 5 1 3 1.27789134 -1.00609182 -263.50236121 -0.00000079 -0.00001004 0.51D-08 0.66D-09 375.09 6 1 3 1.27789237 -1.00609213 -263.50236153 -0.00000031 0.00000034 0.37D-10 0.17D-09 412.56 Energies without level shift correction: 6 1 3 1.27789237 -0.92272442 -263.41899382 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00805318 0.00413462 Space S -0.22526384 0.10934012 Space P -0.68940739 0.16441763 ===================================== Analysis of CPU times by interactions ===================================== I S P I 51.7% S 11.2% 6.9% P 0.1% 26.7% 0.1% Initialization: 1.6% Other: 1.7% Total CPU: 412.6 seconds ===================================== gnormi= 1.00413462 gnorms= 0.10934012 gnormp= 0.16441763 gnorm= 1.27789237 ecorri= -0.00805318 ecorrs= -0.22526384 ecorrp= -0.68940739 ecorr= -1.00609213 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222\02200 0.6498285 222220/02222222\02200 -0.5898937 22222000222/2222022\0 0.2879369 2222/2002222222\02200 -0.1321995 2222//\02222222\02200 0.1271885 2222200/2222222\02200 0.0982956 22222000222/222\/22\0 -0.0902171 22222000222/22220220\ 0.0874388 22222/002220222\02220 -0.0820574 22222200222/2220022\0 -0.0742152 2222/\00222/2222022\0 0.0672092 2222200/22222220\2200 -0.0630751 2222/0\0222/2222022\0 -0.0626896 22222/0022202222\2200 0.0616713 222220/022202222\2200 -0.0603325 222220/02220222\02220 0.0597172 222220/022222220\2200 0.0572484 RESULTS FOR STATE 3.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00413462 -0.00805318 0.98853027 Singles 0.10934012 -0.22526380 -0.49123260 Pairs 0.16441763 -0.68940717 -1.50338980 Total 1.27789237 -0.92272415 -1.00609213 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.49626940 Nuclear energy 209.08204438 Kinetic energy 263.31874119 One electron energy -767.42230597 Two electron energy 294.83790007 Virial quotient -1.00069733 Correlation energy -1.00609213 !RSPT2 STATE 3.5 Energy -263.502361526879 Properties without orbital relaxation: !RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <3.5|H|3.5> -263.280572940852 Correlation energy -1.00225540 !RSPT3 STATE 3.5 Energy -263.498524803610 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 * 22001.73 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 22065.01 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: 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85074687 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.66D-06 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 31375670 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34821061 Total number of uncontracted configurations: 2734083070 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -13.58085577 Zeroth-order total energy: -126.47368683 First-order energy: -136.37706003 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.49 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4560510 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 1.07083366 -0.02125010 -262.87199696 -0.02125010 -0.88046165 0.71D-01 0.17D+00 73.56 2 1 1 1.23540665 -0.93763853 -263.78838539 -0.91638843 0.00521602 0.26D-03 0.33D-03 111.92 3 1 1 1.22883066 -0.93714530 -263.78789217 0.00049322 -0.00091455 0.50D-05 0.22D-05 150.05 4 1 1 1.22914432 -0.93725518 -263.78800205 -0.00010988 0.00007220 0.52D-07 0.74D-07 188.05 5 1 1 1.22912728 -0.93725035 -263.78799721 0.00000483 -0.00001199 0.22D-08 0.97D-09 226.02 6 1 1 1.22912919 -0.93725093 -263.78799779 -0.00000058 0.00000127 0.35D-10 0.48D-10 263.87 7 1 1 1.22912903 -0.93725088 -263.78799775 0.00000005 -0.00000023 0.19D-11 0.87D-12 301.74 Energies without level shift correction: 7 1 1 1.22912903 -0.86851217 -263.71925904 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00577305 0.00255695 Space S -0.17604059 0.06636980 Space P -0.68669853 0.16020228 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.5% S 18.4% 11.6% P 0.1% 44.2% 0.1% Initialization: 2.2% Other: 2.7% Total CPU: 301.7 seconds ===================================== gnormi= 1.00255695 gnorms= 0.06636980 gnormp= 0.16020228 gnorm= 1.22912903 ecorri= -0.00577305 ecorrs= -0.17604059 ecorrp= -0.68669853 ecorr= -0.93725088 Reference coefficients greater than 0.0500000 ============================================= 222220002222222202200 0.9369144 22222/00222\222/022\0 0.1410576 222222002222222002200 -0.1296007 222220002220222202220 -0.1137495 2222/000222\2222/22\0 0.0864659 2222200022202222022/\ 0.0836454 2222//002222222\\2200 0.0807184 2222/\002222222/\2200 0.0787230 22222/00222\222/0220\ -0.0705189 22222/0\2222222002200 0.0697763 222220/0222\222/022\0 -0.0546295 2222/000222\2222/220\ -0.0508433 22222/\02222222002200 0.0500190 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 0.00255695 -0.00577305 0.92479099 Singles 0.06636980 -0.17604060 -0.37994678 Pairs 0.16020228 -0.68669855 -1.48209509 Total 1.22912903 -0.86851221 -0.93725088 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85074687 Nuclear energy 209.08204438 Kinetic energy 263.32337959 One electron energy -769.34674348 Two electron energy 296.47670136 Virial quotient -1.00176444 Correlation energy -0.93725088 !RSPT2 STATE 1.1 Energy -263.787997747416 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> -263.634139225708 Correlation energy -0.96289033 !RSPT3 STATE 1.1 Energy -263.813637194466 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 27544.72 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 27622.97 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.14D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.95D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -14.81145648 Zeroth-order total energy: -127.70428755 First-order energy: -134.85087674 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.37 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 1.08224443 -0.02467333 -262.57983762 -0.02467333 -0.89495584 0.82D-01 0.16D+00 88.74 2 1 1 1.24654510 -0.96985638 -263.52502067 -0.94518305 0.00213810 0.12D-03 0.25D-03 126.62 3 1 1 1.24529580 -0.97048738 -263.52565167 -0.00063100 -0.00077400 0.41D-05 0.86D-06 164.37 4 1 1 1.24539201 -0.97052698 -263.52569127 -0.00003960 0.00002885 0.20D-07 0.55D-07 202.09 5 1 1 1.24538977 -0.97052648 -263.52569077 0.00000050 -0.00000890 0.16D-08 0.35D-09 239.63 6 1 1 1.24539062 -0.97052674 -263.52569103 -0.00000026 0.00000047 0.12D-10 0.31D-10 277.13 Energies without level shift correction: 6 1 1 1.24539062 -0.89690956 -263.45207384 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00764391 0.00342791 Space S -0.20361272 0.08068194 Space P -0.68565293 0.16128077 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.9% S 16.8% 10.3% P 0.1% 39.9% 0.1% Initialization: 2.3% Other: 2.5% Total CPU: 277.1 seconds ===================================== gnormi= 1.00342791 gnorms= 0.08068194 gnormp= 0.16128077 gnorm= 1.24539062 ecorri= -0.00764391 ecorrs= -0.20361272 ecorrp= -0.68565293 ecorr= -0.97052674 Reference coefficients greater than 0.0500000 ============================================= 22222000222/2222022\0 0.8598626 22222/002222222\02200 -0.4247170 2222//00222\2222022\0 -0.1094627 2222/2002222222\02200 0.0776258 2222/0002222222\02220 -0.0772162 22222200222/2220022\0 -0.0722780 2222/\00222/2222022\0 -0.0599942 222220/022202222\2200 -0.0593575 2222//00222/222\\22\0 0.0582321 22222/0022202222\2200 0.0557099 22222/0\222/2220022\0 0.0548329 22220200222/2222022\0 -0.0543628 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00342791 -0.00764391 0.95398393 Singles 0.08068194 -0.20361268 -0.44064993 Pairs 0.16128077 -0.68565279 -1.48386074 Total 1.24539062 -0.89690938 -0.97052674 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55516429 Nuclear energy 209.08204438 Kinetic energy 263.21511662 One electron energy -767.37858168 Two electron energy 294.77084627 Virial quotient -1.00117993 Correlation energy -0.97052674 !RSPT2 STATE 1.5 Energy -263.525691029494 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.353161538842 Correlation energy -0.99381817 !RSPT3 STATE 1.5 Energy -263.548982457444 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 32869.54 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 32961.08 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.50365009 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.67D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -17.26083165 Zeroth-order total energy: -130.15366271 First-order energy: -132.34998738 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.07313428 -0.02194028 -262.52559038 -0.02194028 -0.83745680 0.73D-01 0.15D+00 351.18 2 1 2 1.22788092 -0.92462874 -263.42827883 -0.90268846 -0.00233199 0.12D-03 0.17D-03 389.13 3 1 2 1.23318939 -0.92710641 -263.43075650 -0.00247766 -0.00044913 0.16D-05 0.51D-06 426.86 4 1 2 1.23343257 -0.92718487 -263.43083496 -0.00007846 -0.00001588 0.11D-07 0.18D-07 464.50 5 1 2 1.23344128 -0.92718756 -263.43083765 -0.00000269 -0.00000414 0.53D-09 0.17D-09 501.97 6 1 2 1.23344233 -0.92718787 -263.43083797 -0.00000031 -0.00000026 0.75D-11 0.95D-11 539.43 7 1 2 1.23344241 -0.92718790 -263.43083799 -0.00000003 -0.00000006 0.39D-12 0.17D-12 577.03 Energies without level shift correction: 7 1 2 1.23344241 -0.85715518 -263.36080527 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00827825 0.00369391 Space S -0.18900434 0.07505295 Space P -0.65987259 0.15469555 ===================================== Analysis of CPU times by interactions ===================================== I S P I 58.9% S 9.5% 5.9% P 0.0% 23.0% 0.1% Initialization: 1.1% Other: 1.4% Total CPU: 577.0 seconds ===================================== gnormi= 1.00369391 gnorms= 0.07505295 gnormp= 0.15469555 gnorm= 1.23344241 ecorri= -0.00827825 ecorrs= -0.18900434 ecorrp= -0.65987259 ecorr= -0.92718790 Reference coefficients greater than 0.0500000 ============================================= 222220/02222222\02200 0.7151503 22222/002222222\02200 0.5152759 22222000222/2222022\0 0.2811766 2222//\02222222\02200 -0.1228585 2222/2002222222\02200 -0.1137260 222220/022222220\2200 -0.0903949 2222/0\0222/2222022\0 0.0897318 222222/02220222\02200 -0.0890460 22222000222/22220220\ 0.0802326 22222/002220222\02220 -0.0711197 222220/022202222\2200 0.0679422 22222/0022202222\2200 0.0670671 222220/02220222\02220 -0.0643627 222202/02222222\02200 -0.0623492 2222/0/0222\2222022\0 0.0609532 22222200222/2220022\0 -0.0597148 2222/\00222/2222022\0 0.0575826 222220/02220222\022/\ 0.0551785 22222//0222\2220022\0 -0.0520623 2222/0/0222\222\/22\0 -0.0506756 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00369391 -0.00827825 0.90927864 Singles 0.07505295 -0.18900433 -0.40889337 Pairs 0.15469555 -0.65987256 -1.42757317 Total 1.23344241 -0.85715514 -0.92718790 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.50365009 Nuclear energy 209.08204438 Kinetic energy 262.88752476 One electron energy -764.06910220 Two electron energy 291.55621984 Virial quotient -1.00206671 Correlation energy -0.92718790 !RSPT2 STATE 2.5 Energy -263.430837991101 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.279926727802 Correlation energy -0.95749254 !RSPT3 STATE 2.5 Energy -263.461142626737 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 38495.47 5625.92 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 0.01 REAL TIME * 38601.79 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 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 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: 9 ( 0 4 0 1 0 2 0 2 ) Number of external orbitals: 341 ( 59 30 53 27 60 32 54 26 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -262.49626940 2 -262.50365009 1 -262.55516429 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.45D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 31121969 Number of doubly external configurations: 3216211 Total number of contracted configurations: 34562370 Total number of uncontracted configurations: 2706463265 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D-01 FXMAX= 0.33D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97487544 Zeroth-order valence energy: -14.70342869 Zeroth-order total energy: -127.59625975 First-order energy: -134.90000965 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4431130 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 3 1.08598014 -0.02579404 -262.52206344 -0.02579404 -0.89605229 0.86D-01 0.16D+00 225.04 2 1 3 1.25252316 -0.97557585 -263.47184525 -0.94978181 -0.00040525 0.10D-03 0.21D-03 263.20 3 1 3 1.25122325 -0.97606562 -263.47233502 -0.00048977 -0.00067730 0.32D-05 0.63D-06 301.01 4 1 3 1.25130947 -0.97610011 -263.47236951 -0.00003449 0.00001092 0.14D-07 0.45D-07 338.73 5 1 3 1.25130836 -0.97609992 -263.47236932 0.00000019 -0.00000707 0.14D-08 0.25D-09 376.25 6 1 3 1.25130917 -0.97610016 -263.47236956 -0.00000024 0.00000020 0.91D-11 0.33D-10 413.82 Energies without level shift correction: 6 1 3 1.25130917 -0.90070741 -263.39697681 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00754292 0.00348509 Space S -0.20820868 0.08652525 Space P -0.68495581 0.16129883 ===================================== Analysis of CPU times by interactions ===================================== I S P I 51.7% S 11.2% 6.9% P 0.1% 26.8% 0.1% Initialization: 1.6% Other: 1.7% Total CPU: 413.8 seconds ===================================== gnormi= 1.00348509 gnorms= 0.08652525 gnormp= 0.16129883 gnorm= 1.25130917 ecorri= -0.00754292 ecorrs= -0.20820868 ecorrp= -0.68495581 ecorr= -0.97610016 Reference coefficients greater than 0.0500000 ============================================= 22222/002222222\02200 0.6498285 222220/02222222\02200 -0.5898937 22222000222/2222022\0 0.2879369 2222/2002222222\02200 -0.1321995 2222//\02222222\02200 0.1271885 2222200/2222222\02200 0.0982956 22222000222/222\/22\0 -0.0902171 22222000222/22220220\ 0.0874388 22222/002220222\02220 -0.0820574 22222200222/2220022\0 -0.0742152 2222/\00222/2222022\0 0.0672092 2222200/22222220\2200 -0.0630751 2222/0\0222/2222022\0 -0.0626896 22222/0022202222\2200 0.0616713 222220/022202222\2200 -0.0603325 222220/02220222\02220 0.0597172 222220/022222220\2200 0.0572484 RESULTS FOR STATE 3.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00348509 -0.00754292 0.95975141 Singles 0.08652525 -0.20820865 -0.45127309 Pairs 0.16129883 -0.68495569 -1.48457848 Total 1.25130917 -0.90070726 -0.97610016 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.49626940 Nuclear energy 209.08204438 Kinetic energy 263.31437372 One electron energy -767.45090863 Two electron energy 294.89649470 Virial quotient -1.00060003 Correlation energy -0.97610016 !RSPT2 STATE 3.5 Energy -263.472369558905 Properties without orbital relaxation: !RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <3.5|H|3.5> -263.294181846483 Correlation energy -0.99843508 !RSPT3 STATE 3.5 Energy -263.494704478206 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1630.90 500 700 610 900 950 970 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 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 43957.95 5462.49 5625.92 5324.82 5542.99 5456.20 5625.54 5325.09 5546.46 5.35 42.95 REAL TIME * 44077.54 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.494704478206 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -263.49470448 -263.46114263 -263.54898246 -263.81363719 -263.49852480 -263.46406113 -263.55206830 -263.81363541 ********************************************************************************************************************************** Molpro calculation terminated