Working directory : /state/partition2/1195561/molpro.1EmPAUpcTv/ Global scratch directory : /state/partition2/1195561/molpro.1EmPAUpcTv/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195561/molpro.1EmPAUpcTv/ 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(10,9)/aug-cc-pVTZ 1Ag,1B2u,2B2u calculation adding n(N) and 3py memory,2000,m file,2,pyrazine_sa3cas9_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,6,2,5,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 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(10,9)/aug-cc-pVTZ 1Ag,1B2u,2B2u calculation adding n( 64 bit serial version DATE: 18-Jan-22 TIME: 15:23:54 ********************************************************************************************************************************** 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_sa3cas9_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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 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(1:3) = -262.85010331 -262.66383802 -262.57467410 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.56442816 -0.29534189 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 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 * 0.18 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: 12.96 SEC, REAL TIME: 15.57 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.41 SEC, REAL TIME: 5.70 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 * 43.60 43.48 0.01 REAL TIME * 165.40 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: 16 ( 5 0 4 0 4 0 3 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 720 (2016 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 654 (1980 determinants, 15876 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1271 ( 13 closed/active, 905 closed/virtual, 0 active/active, 353 active/virtual ) Total number of variables: 7247 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 8 40 0 -262.69620515 -262.69620515 -0.00000000 0.00002476 0.00000000 0.00000002 0.32E-08 3.18 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.12E-07) Final energy: -262.69620515 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99875 2.1 2.00000 0.00000 3 1 s 1.00055 3.1 2.00000 0.00000 1 2 s 0.64977 3 2 s 0.60679 4.1 2.00000 0.00000 1 2 s -0.50183 3 2 s 0.59328 3 1 py 0.34718 3 1 pz 0.50155 7 1 s 0.31058 5.1 2.00000 0.00000 1 1 pz 0.27241 3 1 py -0.46712 3 1 pz 0.54332 7 1 s -0.62992 7 3 s 0.29363 6.1 1.00000 0.00000 1 2 s -0.31629 1 1 pz 0.75948 3 1 pz -0.56410 7 1 s 0.34777 1.2 1.00000 0.00000 1 1 px 0.50869 3 1 px 0.63364 2.2 1.00000 0.00000 1 1 px 0.86915 3 1 px -0.58199 1.3 2.00000 0.00000 3 1 s 1.00101 2.3 2.00000 0.00000 1 1 py 0.28685 3 2 s 0.91216 7 1 s 0.32095 3.3 2.00000 0.00000 1 1 py -0.60387 3 1 py 0.43169 3 1 pz 0.69808 4.3 2.00000 0.00000 3 4 s 0.30912 3 1 py 0.60250 3 1 pz -0.55962 7 1 s 0.72729 7 3 s -0.42530 5.3 1.00000 0.00000 1 4 py 0.29756 3 4 s -0.66924 3 5 s -0.64863 3 3 py -0.48500 3 4 py -1.32075 3 4 pz 1.13511 7 3 s 0.89288 7 4 s 2.82800 1.4 1.00000 0.00000 3 1 px 0.88459 1.5 2.00000 0.00000 1 1 s 0.99933 2.5 2.00000 0.00000 3 1 s 1.00058 3.5 2.00000 0.00000 1 2 s 0.76678 3 2 s 0.47389 7 3 s -0.28437 4.5 2.00000 0.00000 3 2 s 0.44046 3 4 s 0.33881 3 1 py 0.54464 7 1 s 0.80859 7 3 s -0.32677 5.5 1.00000 0.00000 1 2 s -0.42801 1 5 s -0.58126 1 1 pz 0.80122 3 2 s 0.34144 3 5 s 0.69084 1.6 1.00000 0.00000 1 1 px 0.73901 3 1 px 0.47131 2.6 1.00000 0.00000 1 1 px -0.81792 3 1 px 1.03233 1.7 2.00000 0.00000 3 1 s 1.00029 2.7 2.00000 0.00000 1 1 py 0.50834 1 3 py -0.29520 3 2 s 0.72157 3 5 s 0.26718 3 1 pz -0.35921 7 1 s 0.41540 7 3 s -0.53654 3.7 2.00000 0.00000 1 1 py -0.50511 3 5 s 0.27825 3 1 py 0.70015 7 1 s 0.75282 7 3 s -0.28490 1.8 1.00000 0.00000 3 1 px 1.10606 CI Coefficients of symmetry 1 ============================= 2 20 0 2 2 20 0 0.93344942 2 22 0 2 2 00 0 -0.16432729 2 20 0 0 2 20 2 -0.15118740 2 2a 0 b 2 a0 b 0.09623337 2 2b 0 a 2 b0 a 0.09623337 2 2b 0 a 2 a0 b -0.08060154 2 2a 0 b 2 b0 a -0.08060154 2 ab 0 2 2 ba 0 -0.07122008 2 ba 0 2 2 ab 0 -0.07122008 2 b0 0 a 2 2b a 0.06169469 2 a0 0 b 2 2a b 0.06169469 2 aa 0 2 2 bb 0 0.05363291 2 bb 0 2 2 aa 0 0.05363291 Energy: -262.85010331 CI Coefficients of symmetry 3 ============================= b 20 a 2 2 20 0 0.00426448 -0.64145722 a 20 b 2 2 20 0 -0.00426448 0.64145722 2 2b 0 a 2 20 0 0.52679986 0.00202488 2 2a 0 b 2 20 0 -0.52679986 -0.00202488 2 20 0 2 2 b0 a 0.33525095 0.00383820 2 20 0 2 2 a0 b -0.33525095 -0.00383820 2 b2 0 a 2 20 0 0.14808360 0.00090408 2 a2 0 b 2 20 0 -0.14808360 -0.00090408 2 2b a 2 b a0 0 0.00058537 -0.12507480 2 2a b 2 a b0 0 0.00058537 -0.12507480 2 2a 0 a 2 bb 0 0.11635875 0.00074610 2 2b 0 b 2 aa 0 0.11635875 0.00074610 2 2b 0 a 2 ba 0 -0.11531869 -0.00090160 2 2a 0 b 2 ab 0 -0.11531869 -0.00090160 2 20 0 0 2 2b a 0.09877249 0.00086491 2 20 0 0 2 2a b -0.09877249 -0.00086491 2 bb 0 2 2 a0 a -0.09808623 -0.00103761 2 aa 0 2 2 b0 b -0.09808623 -0.00103761 2 ab 0 2 2 b0 a 0.09737843 0.00081809 2 ba 0 2 2 a0 b 0.09737843 0.00081809 b 20 a 0 2 20 2 -0.00046843 0.09419138 a 20 b 0 2 20 2 0.00046843 -0.09419138 2 a0 0 b 2 20 2 0.09407481 0.00113732 2 b0 0 a 2 20 2 -0.09407481 -0.00113732 2 2a a 2 b b0 0 -0.00048087 0.09374926 2 2b b 2 a a0 0 -0.00048087 0.09374926 b 22 a 2 2 00 0 -0.00043633 0.07704157 a 22 b 2 2 00 0 0.00043633 -0.07704157 2 20 0 2 2 0b a -0.07135480 -0.00082395 2 20 0 2 2 0a b 0.07135480 0.00082395 b 2b a a 2 b0 a -0.00058712 0.06066396 a 2a b b 2 a0 b 0.00058712 -0.06066396 2 02 0 2 2 b0 a -0.05589444 -0.00057475 2 02 0 2 2 a0 b 0.05589444 0.00057475 2 0b 0 a 2 20 2 -0.05469402 -0.00043563 2 0a 0 b 2 20 2 0.05469402 0.00043563 b 2a a b 2 a0 b -0.00064440 0.05465734 a 2b b a 2 b0 a 0.00064440 -0.05465734 2 20 a b b 20 a -0.00032977 0.05390125 2 20 b a a 20 b -0.00032977 0.05390125 2 2b 0 a 2 02 0 -0.05286390 -0.00034230 2 2a 0 b 2 02 0 0.05286390 0.00034230 b 22 a 0 2 20 0 0.00004864 0.05114699 a 22 b 0 2 20 0 -0.00004864 -0.05114699 Energy: -262.66383802 -262.57467410 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.850103313282 Nuclear energy 209.08204438 Kinetic energy 262.95026279 One electron energy -770.17547936 Two electron energy 298.24333167 Virial ratio 1.99961909 !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 -262.663838021858 Nuclear energy 209.08204438 Kinetic energy 263.51254787 One electron energy -770.13437289 Two electron energy 298.38849049 Virial ratio 1.99677924 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -262.574674102462 Nuclear energy 209.08204438 Kinetic energy 261.39884451 One electron energy -762.29615658 Two electron energy 290.63943810 Virial ratio 2.00449822 !MCSCF STATE 2.3 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> -0.564428176661 au = -1.434539365238 Debye !MCSCF trans <1.1|DMY|2.3> -0.295341885877 au = -0.750635030307 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.63375 1 1 s 0.99875 2.1 2.00000 -11.31323 3 1 s 1.00055 3.1 2.00000 -1.34651 1 2 s 0.64977 3 2 s 0.60679 4.1 2.00000 -0.93575 1 2 s -0.50183 3 2 s 0.59328 3 1 py 0.34718 3 1 pz 0.50155 7 1 s 0.31058 5.1 2.00000 -0.75676 1 1 pz 0.27241 3 1 py -0.46712 3 1 pz 0.54332 7 1 s -0.62992 7 3 s 0.29363 6.1 1.68956 -0.40847 1 2 s -0.31629 1 1 pz 0.75948 3 1 pz -0.56410 7 1 s 0.34777 1.2 1.92159 -0.59419 1 1 px 0.52743 3 1 px 0.62086 2.2 0.35115 0.01892 1 1 px 0.85791 3 1 px -0.59560 1.3 2.00000 -11.31327 3 1 s 1.00101 2.3 2.00000 -1.08700 1 1 py 0.28685 3 2 s 0.91216 7 1 s 0.32095 3.3 2.00000 -0.74005 1 1 py -0.60387 3 1 py 0.43169 3 1 pz 0.69808 4.3 2.00000 -0.64060 3 4 s 0.30912 3 1 py 0.60250 3 1 pz -0.55962 7 1 s 0.72729 7 3 s -0.42530 5.3 0.33333 0.02349 1 4 py 0.29756 3 4 s -0.66924 3 5 s -0.64863 3 3 py -0.48500 3 4 py -1.32075 3 4 pz 1.13511 7 3 s 0.89288 7 4 s 2.82800 1.4 1.68206 -0.35731 3 1 px 0.88459 1.5 2.00000 -15.63376 1 1 s 0.99933 2.5 2.00000 -11.31205 3 1 s 1.00058 3.5 2.00000 -1.25619 1 2 s 0.76678 3 2 s 0.47389 7 3 s -0.28437 4.5 2.00000 -0.70686 3 2 s 0.44046 3 4 s 0.33881 3 1 py 0.54464 7 1 s 0.80859 7 3 s -0.32677 5.5 1.97328 -0.52354 1 2 s -0.42801 1 5 s -0.58126 1 1 pz 0.80122 3 2 s 0.34144 3 5 s 0.69084 1.6 1.79429 -0.45418 1 1 px 0.74142 3 1 px 0.46826 2.6 0.06917 0.33051 1 1 px -0.81574 3 1 px 1.03372 1.7 2.00000 -11.31205 3 1 s 1.00029 2.7 2.00000 -0.92483 1 1 py 0.50834 1 3 py -0.29520 3 2 s 0.72157 3 5 s 0.26718 3 1 pz -0.35921 7 1 s 0.41540 7 3 s -0.53654 3.7 2.00000 -0.58326 1 1 py -0.50511 3 5 s 0.27825 3 1 py 0.70015 7 1 s 0.75282 7 3 s -0.28490 1.8 0.18557 0.09073 3 1 px 1.10606 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 ============================= 2 20 0 2 2 20 0 0.93262454 2 22 0 2 2 00 0 -0.16432729 2 20 0 0 2 20 2 -0.15127452 2 2a 0 b 2 a0 b 0.09602395 2 2b 0 a 2 b0 a 0.09602395 2 2b 0 a 2 a0 b -0.08058698 2 2a 0 b 2 b0 a -0.08058698 2 ab 0 2 2 ba 0 -0.07059897 2 ba 0 2 2 ab 0 -0.07059897 2 b0 0 a 2 2b a 0.06173049 2 a0 0 b 2 2a b 0.06173049 2 bb 0 2 2 aa 0 0.05363291 2 aa 0 2 2 bb 0 0.05363291 Energy: -262.85010331 CI Coefficients of symmetry 3 ============================= b 20 a 2 2 20 0 0.00427850 -0.64303078 a 20 b 2 2 20 0 -0.00427850 0.64303078 2 2b 0 a 2 20 0 0.52312149 0.00200167 2 2a 0 b 2 20 0 -0.52312149 -0.00200167 2 20 0 2 2 b0 a 0.33737303 0.00385152 2 20 0 2 2 a0 b -0.33737303 -0.00385152 2 b2 0 a 2 20 0 0.15945262 0.00094683 2 a2 0 b 2 20 0 -0.15945262 -0.00094683 2 2b a 2 b a0 0 0.00058751 -0.12561973 2 2a b 2 a b0 0 0.00058751 -0.12561973 2 2a 0 b 2 ab 0 -0.11657580 -0.00090309 2 2b 0 a 2 ba 0 -0.11657580 -0.00090309 2 2a 0 a 2 bb 0 0.11562024 0.00074208 2 2b 0 b 2 aa 0 0.11562024 0.00074208 2 20 0 0 2 2b a 0.09926639 0.00086281 2 20 0 0 2 2a b -0.09926639 -0.00086281 2 bb 0 2 2 a0 a -0.09814279 -0.00103821 2 aa 0 2 2 b0 b -0.09814279 -0.00103821 2 b0 0 a 2 20 2 -0.09516269 -0.00114554 2 a0 0 b 2 20 2 0.09516269 0.00114554 b 20 a 0 2 20 2 -0.00047135 0.09444128 a 20 b 0 2 20 2 0.00047135 -0.09444128 2 2a a 2 b b0 0 -0.00048225 0.09434565 2 2b b 2 a a0 0 -0.00048225 0.09434565 2 ab 0 2 2 b0 a 0.08888312 0.00072236 2 ba 0 2 2 a0 b 0.08888312 0.00072236 b 22 a 2 2 00 0 -0.00043633 0.07704157 a 22 b 2 2 00 0 0.00043633 -0.07704157 2 20 0 2 2 0b a -0.07048638 -0.00081249 2 20 0 2 2 0a b 0.07048638 0.00081249 b 2b a a 2 b0 a -0.00058643 0.06060051 a 2a b b 2 a0 b 0.00058643 -0.06060051 2 02 0 2 2 b0 a -0.05785796 -0.00058609 2 02 0 2 2 a0 b 0.05785796 0.00058609 b 2a a b 2 a0 b -0.00064283 0.05463305 a 2b b a 2 b0 a 0.00064283 -0.05463305 2 20 a b b 20 a -0.00033338 0.05438944 2 20 b a a 20 b -0.00033338 0.05438944 2 0b 0 a 2 20 2 -0.05259625 -0.00041031 2 0a 0 b 2 20 2 0.05259625 0.00041031 2 2b 0 a 2 02 0 -0.05208277 -0.00033583 2 2a 0 b 2 02 0 0.05208277 0.00033583 b 22 a 0 2 20 0 0.00004829 0.05117057 a 22 b 0 2 20 0 -0.00004829 -0.05117057 Energy: -262.66383802 -262.57467410 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 49.10 5.50 43.48 0.01 REAL TIME * 171.58 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: 407 conf 720 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 129889 conf 737370 CSFs N-2 el internal: 47122 conf 397062 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 3.51 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85010331 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 737370 Number of internal configurations: 45295 Number of singly external configurations: 30108738 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32847118 Total number of uncontracted configurations: 3079836421 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -21.04201291 Zeroth-order total energy: -133.93462643 First-order energy: -128.91547688 Diagonal Coupling coefficients finished. Storage:38118411 words, CPU-Time: 1.68 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2287662 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 1.07135437 -0.02140631 -262.87150962 -0.02140631 -0.88660344 0.71D-01 0.17D+00 17.67 2 1 1 1.24129345 -0.94790179 -263.79800510 -0.92649548 0.00359682 0.23D-03 0.27D-03 43.57 3 1 1 1.23535442 -0.94722723 -263.79733054 0.00067456 -0.00069017 0.25D-05 0.10D-05 69.37 4 1 1 1.23559785 -0.94730673 -263.79741004 -0.00007950 0.00003772 0.24D-07 0.13D-07 95.10 5 1 1 1.23558630 -0.94730332 -263.79740663 0.00000341 -0.00000453 0.32D-09 0.12D-09 120.87 6 1 1 1.23558750 -0.94730368 -263.79740699 -0.00000036 0.00000035 0.45D-11 0.18D-11 146.59 7 1 1 1.23558741 -0.94730365 -263.79740696 0.00000003 -0.00000004 0.72D-13 0.23D-13 172.31 Energies without level shift correction: 7 1 1 1.23558741 -0.87662743 -263.72673074 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00453414 0.00210462 Space S -0.16922583 0.06776715 Space P -0.70286746 0.16571564 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.7% S 15.0% 13.3% P 0.1% 60.1% 0.3% Initialization: 3.1% Other: 2.4% Total CPU: 172.3 seconds ===================================== gnormi= 1.00210462 gnorms= 0.06776715 gnormp= 0.16571564 gnorm= 1.23558741 ecorri= -0.00453414 ecorrs= -0.16922583 ecorrp= -0.70286746 ecorr= -0.94730365 Reference coefficients greater than 0.0500000 ============================================= 2222202220222220220 0.9326245 22222/2220\222/022\ 0.1766109 2222222220222200220 -0.1643271 2222202220022220222 -0.1512752 2222/02220\2222/22\ 0.1032373 2222//22202222\\220 0.0928952 2222/\22202222/\220 0.0875649 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 0.00210462 -0.00453414 0.93750427 Singles 0.06776715 -0.16922583 -0.36573861 Pairs 0.16571564 -0.70286746 -1.51906931 Total 1.23558741 -0.87662743 -0.94730365 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85010331 Nuclear energy 209.08204438 Kinetic energy 263.27152110 One electron energy -769.18360515 Two electron energy 296.30415381 Virial quotient -1.00199750 Correlation energy -0.94730365 !RSPT2 STATE 1.1 Energy -263.797406962496 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> -263.629416096378 Correlation energy -0.96290908 !RSPT3 STATE 1.1 Energy -263.813012389810 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 2260.77 2211.66 5.50 43.48 0.01 REAL TIME * 2509.06 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: 7 Maximum number of spin couplings: 132 Reference space: 359 conf 654 CSFs N elec internal: 111307 conf 357352 CSFs N-1 el internal: 124259 conf 734445 CSFs N-2 el internal: 42934 conf 394916 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66383802 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 734445 Number of internal configurations: 44838 Number of singly external configurations: 29985226 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32723149 Total number of uncontracted configurations: 3062996306 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -20.31191420 Zeroth-order total energy: -133.20452772 First-order energy: -129.45931030 Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.70 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.09005092 -0.02701528 -262.69085330 -0.02701528 -0.89736002 0.90D-01 0.18D+00 15.79 2 1 1 1.26309687 -0.96294404 -263.62678206 -0.93592876 0.00427894 0.56D-03 0.41D-03 41.30 3 1 1 1.25776910 -0.96288462 -263.62672264 0.00005942 -0.00096732 0.54D-04 0.53D-05 66.73 4 1 1 1.25796420 -0.96296760 -263.62680563 -0.00008299 0.00008856 0.12D-05 0.43D-06 92.13 5 1 1 1.25803244 -0.96298902 -263.62682705 -0.00002142 -0.00001931 0.35D-06 0.13D-07 117.48 6 1 1 1.25802358 -0.96298643 -263.62682445 0.00000259 0.00000284 0.98D-08 0.25D-08 142.79 7 1 1 1.25803106 -0.96298868 -263.62682670 -0.00000225 -0.00000090 0.29D-08 0.92D-10 168.11 8 1 1 1.25802990 -0.96298833 -263.62682635 0.00000035 0.00000016 0.10D-09 0.20D-10 193.38 9 1 1 1.25803061 -0.96298855 -263.62682657 -0.00000021 -0.00000006 0.26D-10 0.90D-12 218.65 Energies without level shift correction: 9 1 1 1.25803061 -0.88557936 -263.54941738 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00460735 0.00246135 Space S -0.16672639 0.08452264 Space P -0.71424563 0.17104662 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 15.4% 14.1% P 0.1% 61.6% 0.3% Initialization: 1.3% Other: 2.4% Total CPU: 218.7 seconds ===================================== gnormi= 1.00246135 gnorms= 0.08452264 gnormp= 0.17104662 gnorm= 1.25803061 ecorri= -0.00460735 ecorrs= -0.16672639 ecorrp= -0.71424563 ecorr= -0.96298855 Reference coefficients greater than 0.0500000 ============================================= 22222/2220\22220220 0.7398055 22222022202222/022\ 0.4771174 2222/22220\22220220 0.2255001 22222/2220/222\\220 -0.2002601 2222//22202222\022\ 0.1699882 222220222002222/22\ 0.1403839 2222/02220\22220222 -0.1345804 22222/2220\222/\220 0.1175316 222220222022220/22\ -0.0996826 22220222202222/022\ -0.0818234 2222/\22202222/022\ 0.0796235 22220/2220\22220222 -0.0743820 22222/2220\22202220 -0.0736564 22222022200222/222\ -0.0647122 2222/22220/222\\220 -0.0611344 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2222202220\22220220 3.2 0.0717528 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 0.00246135 -0.00460735 0.95296839 Singles 0.08452264 -0.16672639 -0.36260014 Pairs 0.17104662 -0.71424563 -1.55335679 Total 1.25803061 -0.88557937 -0.96298855 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66383802 Nuclear energy 209.08204438 Kinetic energy 263.69051634 One electron energy -768.95472671 Two electron energy 296.24585577 Virial quotient -0.99975847 Correlation energy -0.96298855 !RSPT2 STATE 1.3 Energy -263.626826566928 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> -263.429184722957 Correlation energy -0.96282958 !RSPT3 STATE 1.3 Energy -263.626667604451 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 4510.17 2249.40 2211.66 5.50 43.48 0.01 REAL TIME * 4875.62 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 359 conf 654 CSFs N elec internal: 111307 conf 357352 CSFs N-1 el internal: 124259 conf 734445 CSFs N-2 el internal: 42934 conf 394916 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.57467410 1 -262.66383802 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 734445 Number of internal configurations: 44838 Number of singly external configurations: 29985226 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32723149 Total number of uncontracted configurations: 3062996306 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -25.28801848 Zeroth-order total energy: -138.18063200 First-order energy: -124.39404211 Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.90 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.09723589 -0.02917077 -262.60384487 -0.02917077 -0.86006877 0.97D-01 0.15D+00 28.85 2 1 2 1.25595438 -0.96396974 -263.53864384 -0.93479897 -0.00351420 0.38D-03 0.21D-03 54.74 3 1 2 1.26393839 -0.96780222 -263.54247633 -0.00383248 -0.00071354 0.47D-05 0.86D-06 80.56 4 1 2 1.26435253 -0.96793619 -263.54261030 -0.00013397 -0.00003551 0.13D-06 0.11D-07 106.71 5 1 2 1.26437727 -0.96794376 -263.54261786 -0.00000756 -0.00000679 0.38D-08 0.42D-09 132.44 6 1 2 1.26437989 -0.96794454 -263.54261864 -0.00000078 -0.00000049 0.41D-09 0.12D-10 157.92 7 1 2 1.26438026 -0.96794465 -263.54261875 -0.00000011 -0.00000011 0.15D-10 0.17D-11 183.23 Energies without level shift correction: 7 1 2 1.26438026 -0.88863057 -263.46330467 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01160960 0.00821445 Space S -0.22135588 0.10067533 Space P -0.65566509 0.15549048 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 14.1% 12.6% P 0.1% 56.2% 0.3% Initialization: 1.6% Other: 2.3% Total CPU: 183.2 seconds ===================================== gnormi= 1.00821445 gnorms= 0.10067533 gnormp= 0.15549048 gnorm= 1.26438026 ecorri= -0.01160960 ecorrs= -0.22135588 ecorrp= -0.65566509 ecorr= -0.96794465 Reference coefficients greater than 0.0500000 ============================================= 222/20222\222220220 0.9093830 22222/222/222\\0220 0.1634112 22222/222\222/\0220 -0.1568943 222/20222\022220222 -0.1335601 222/2/222\\222/022\ -0.1234359 222/22222\222200220 -0.1089547 222//0222\\2222/22\ -0.0879376 222220222//22\2022\ -0.0820684 222/20222\2222/\220 -0.0738386 222/22222\022220220 -0.0723656 222/2\222/\222/022\ -0.0662054 222//\222\2222/\220 0.0636933 222220222/\22/2022\ -0.0613966 222///222\2222\\220 0.0577190 222/02222\222220220 -0.0547827 222/\0222/\2222/22\ -0.0511993 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00821445 -0.01160960 0.94265299 Singles 0.10067533 -0.22135586 -0.48222565 Pairs 0.15549048 -0.65566507 -1.42837198 Total 1.26438026 -0.88863053 -0.96794465 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.57467410 Nuclear energy 209.08204438 Kinetic energy 262.52457445 One electron energy -762.93601566 Two electron energy 290.31135253 Virial quotient -1.00387790 Correlation energy -0.96794465 !RSPT2 STATE 2.3 Energy -263.542618748914 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -263.339098414493 Correlation energy -0.96652303 !RSPT3 STATE 2.3 Energy -263.541197136258 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 6722.28 2212.11 2249.40 2211.66 5.50 43.48 0.01 REAL TIME * 7177.52 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) 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: 407 conf 720 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 129889 conf 737370 CSFs N-2 el internal: 47122 conf 397062 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85010331 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 737370 Number of internal configurations: 45295 Number of singly external configurations: 30108738 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32847118 Total number of uncontracted configurations: 3079836421 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -13.66937532 Zeroth-order total energy: -126.56198884 First-order energy: -136.28811447 Diagonal Coupling coefficients finished. Storage:38118411 words, CPU-Time: 1.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2287662 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 1.06614588 -0.01984377 -262.86994708 -0.01984377 -0.88034256 0.66D-01 0.17D+00 15.12 2 1 1 1.23564768 -0.94042936 -263.79053268 -0.92058560 0.00329562 0.17D-03 0.24D-03 40.91 3 1 1 1.22982811 -0.93969727 -263.78980059 0.00073209 -0.00062727 0.17D-05 0.77D-06 66.80 4 1 1 1.23005126 -0.93976943 -263.78987274 -0.00007215 0.00003171 0.11D-07 0.87D-08 92.96 5 1 1 1.23004179 -0.93976662 -263.78986994 0.00000280 -0.00000372 0.14D-09 0.63D-10 119.11 6 1 1 1.23004267 -0.93976688 -263.78987020 -0.00000026 0.00000026 0.13D-11 0.85D-12 145.02 7 1 1 1.23004261 -0.93976687 -263.78987018 0.00000002 -0.00000003 0.19D-13 0.80D-14 170.75 Energies without level shift correction: 7 1 1 1.23004261 -0.87075408 -263.72085740 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00440735 0.00197086 Space S -0.16477833 0.06321110 Space P -0.70156840 0.16486065 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.8% S 15.2% 13.5% P 0.1% 61.1% 0.3% Initialization: 1.6% Other: 2.4% Total CPU: 170.8 seconds ===================================== gnormi= 1.00197086 gnorms= 0.06321110 gnormp= 0.16486065 gnorm= 1.23004261 ecorri= -0.00440735 ecorrs= -0.16477833 ecorrp= -0.70156840 ecorr= -0.93976687 Reference coefficients greater than 0.0500000 ============================================= 2222202220222220220 0.9326245 22222/2220\222/022\ 0.1766109 2222222220222200220 -0.1643271 2222202220022220222 -0.1512752 2222/02220\2222/22\ 0.1032373 2222//22202222\\220 0.0928952 2222/\22202222/\220 0.0875649 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 0.00197086 -0.00440735 0.93025356 Singles 0.06321110 -0.16477833 -0.35567612 Pairs 0.16486065 -0.70156840 -1.51434430 Total 1.23004261 -0.87075409 -0.93976687 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85010331 Nuclear energy 209.08204438 Kinetic energy 263.30811962 One electron energy -769.29289519 Two electron energy 296.42098063 Virial quotient -1.00182961 Correlation energy -0.93976687 !RSPT2 STATE 1.1 Energy -263.789870181256 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> -263.633049544305 Correlation energy -0.96305723 !RSPT3 STATE 1.1 Energy -263.813160547447 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 8931.19 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01 REAL TIME * 9488.89 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: 7 Maximum number of spin couplings: 132 Reference space: 359 conf 654 CSFs N elec internal: 111307 conf 357352 CSFs N-1 el internal: 124259 conf 734445 CSFs N-2 el internal: 42934 conf 394916 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66383802 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.50D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 734445 Number of internal configurations: 44838 Number of singly external configurations: 29985226 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32723149 Total number of uncontracted configurations: 3062996306 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -13.26059936 Zeroth-order total energy: -126.15321288 First-order energy: -136.51062514 Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.70 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.06445387 -0.01933616 -262.68317418 -0.01933616 -0.87682025 0.64D-01 0.17D+00 15.89 2 1 1 1.23675871 -0.93597671 -263.59981474 -0.91664055 0.00338622 0.27D-03 0.25D-03 41.51 3 1 1 1.23050071 -0.93525007 -263.59908809 0.00072665 -0.00063259 0.35D-05 0.21D-05 67.47 4 1 1 1.23080980 -0.93535244 -263.59919046 -0.00010237 0.00004393 0.62D-07 0.31D-07 93.42 5 1 1 1.23079099 -0.93534693 -263.59918495 0.00000551 -0.00000584 0.11D-08 0.67D-09 119.32 6 1 1 1.23079367 -0.93534774 -263.59918576 -0.00000081 0.00000062 0.26D-10 0.12D-10 145.36 7 1 1 1.23079340 -0.93534766 -263.59918568 0.00000008 -0.00000008 0.52D-12 0.30D-12 170.97 Energies without level shift correction: 7 1 1 1.23079340 -0.86610964 -263.52994766 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00419480 0.00198029 Space S -0.15265578 0.06108271 Space P -0.70925906 0.16773039 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.2% S 15.3% 13.7% P 0.1% 60.3% 0.3% Initialization: 1.6% Other: 2.4% Total CPU: 171.0 seconds ===================================== gnormi= 1.00198029 gnorms= 0.06108271 gnormp= 0.16773039 gnorm= 1.23079340 ecorri= -0.00419480 ecorrs= -0.15265578 ecorrp= -0.70925906 ecorr= -0.93534766 Reference coefficients greater than 0.0500000 ============================================= 22222/2220\22220220 0.7398055 22222022202222/022\ 0.4771174 2222/22220\22220220 0.2255001 22222/2220/222\\220 -0.2002601 2222//22202222\022\ 0.1699882 222220222002222/22\ 0.1403839 2222/02220\22220222 -0.1345804 22222/2220\222/\220 0.1175316 222220222022220/22\ -0.0996826 22220222202222/022\ -0.0818234 2222/\22202222/022\ 0.0796235 22220/2220\22220222 -0.0743820 22222/2220\22202220 -0.0736564 22222022200222/222\ -0.0647122 2222/22220/222\\220 -0.0611344 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 0.00198029 -0.00419480 0.92628740 Singles 0.06108271 -0.15265578 -0.32971859 Pairs 0.16773039 -0.70925907 -1.53191646 Total 1.23079340 -0.86610965 -0.93534766 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66383802 Nuclear energy 209.08204438 Kinetic energy 263.77534673 One electron energy -769.19232718 Two electron energy 296.51109712 Virial quotient -0.99933215 Correlation energy -0.93534766 !RSPT2 STATE 1.3 Energy -263.599185677868 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> -263.444450566349 Correlation energy -0.96077281 !RSPT3 STATE 1.3 Energy -263.624610831909 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 11143.50 2212.31 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01 REAL TIME * 11798.73 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 359 conf 654 CSFs N elec internal: 111307 conf 357352 CSFs N-1 el internal: 124259 conf 734445 CSFs N-2 el internal: 42934 conf 394916 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 1 1 1 2 0 1 ) Number of external orbitals: 343 ( 59 32 52 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.57467410 1 -262.66383802 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 734445 Number of internal configurations: 44838 Number of singly external configurations: 29985226 Number of doubly external configurations: 2693085 Total number of contracted configurations: 32723149 Total number of uncontracted configurations: 3062996306 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97465790 Zeroth-order valence energy: -18.18855285 Zeroth-order total energy: -131.08116637 First-order energy: -131.49350774 Diagonal Coupling coefficients finished. Storage:37441428 words, CPU-Time: 1.77 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2254084 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 1.08276038 -0.02482811 -262.59950222 -0.02482811 -0.84501381 0.83D-01 0.15D+00 28.43 2 1 2 1.23686008 -0.94185218 -263.51652628 -0.91702407 -0.00327855 0.25D-03 0.19D-03 54.71 3 1 2 1.24442296 -0.94536625 -263.52004035 -0.00351407 -0.00057669 0.21D-05 0.64D-06 80.64 4 1 2 1.24479393 -0.94548409 -263.52015819 -0.00011784 -0.00002954 0.26D-07 0.52D-08 106.54 5 1 2 1.24481195 -0.94548956 -263.52016366 -0.00000547 -0.00000436 0.40D-09 0.68D-10 132.38 6 1 2 1.24481348 -0.94549001 -263.52016412 -0.00000046 -0.00000033 0.75D-11 0.12D-11 158.19 7 1 2 1.24481362 -0.94549005 -263.52016415 -0.00000004 -0.00000005 0.16D-12 0.24D-13 183.99 Energies without level shift correction: 7 1 2 1.24481362 -0.87204597 -263.44672007 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01039423 0.00617455 Space S -0.20949252 0.08560759 Space P -0.65215922 0.15303148 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.5% S 14.2% 12.7% P 0.1% 56.4% 0.3% Initialization: 1.6% Other: 2.3% Total CPU: 184.0 seconds ===================================== gnormi= 1.00617455 gnorms= 0.08560759 gnormp= 0.15303148 gnorm= 1.24481362 ecorri= -0.01039423 ecorrs= -0.20949252 ecorrp= -0.65215922 ecorr= -0.94549005 Reference coefficients greater than 0.0500000 ============================================= 222/20222\222220220 0.9093830 22222/222/222\\0220 0.1634112 22222/222\222/\0220 -0.1568943 222/20222\022220222 -0.1335601 222/2/222\\222/022\ -0.1234359 222/22222\222200220 -0.1089547 222//0222\\2222/22\ -0.0879376 222220222//22\2022\ -0.0820684 222/20222\2222/\220 -0.0738386 222/22222\022220220 -0.0723656 222/2\222/\222/022\ -0.0662054 222//\222\2222/\220 0.0636933 222220222/\22/2022\ -0.0613966 222///222\2222\\220 0.0577190 222/02222\222220220 -0.0547827 222/\0222/\2222/22\ -0.0511993 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00617455 -0.01039423 0.92295075 Singles 0.08560759 -0.20949251 -0.45427213 Pairs 0.15303148 -0.65215920 -1.41416867 Total 1.24481362 -0.87204594 -0.94549005 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.57467410 Nuclear energy 209.08204438 Kinetic energy 262.43868369 One electron energy -762.76372800 Two electron energy 290.16151947 Virial quotient -1.00412089 Correlation energy -0.94549005 !RSPT2 STATE 2.3 Energy -263.520164154566 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -263.350318359139 Correlation energy -0.96553254 !RSPT3 STATE 2.3 Energy -263.540206640896 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.49 500 700 610 900 950 970 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 * 13390.25 2246.75 2212.31 2208.91 2212.11 2249.40 2211.66 5.50 43.48 0.01 REAL TIME * 14183.60 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.540206640896 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.54020664 -263.62461083 -263.81316055 -263.54119714 -263.62666760 -263.81301239 -262.57467410 ********************************************************************************************************************************** Molpro calculation terminated