Working directory : /state/partition1/1195988/molpro.OX1eg2iRF4/ Global scratch directory : /state/partition1/1195988/molpro.OX1eg2iRF4/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195988/molpro.OX1eg2iRF4/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B3u calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_3b3u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B3u calculation 64 bit serial version DATE: 21-Jan-22 TIME: 18:32:05 ********************************************************************************************************************************** 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_sa2cas8_avtz_3b3u.wfu assigned. Implementation=df Size= 19.77 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:2) = -262.85142094 -262.69869622 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 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: 12.93 SEC, REAL TIME: 15.32 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.25 SEC, REAL TIME: 5.28 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 * 42.92 42.80 0.01 REAL TIME * 47.98 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: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 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: 176 (396 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 192 (248 determinants, 1960 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual ) Total number of variables: 1863 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 4 4 0 -262.77505858 -262.77505858 0.00000000 0.00000003 0.00000001 0.00000000 0.15E-07 4.17 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-08) Final energy: -262.77505858 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99874 2.1 2.00000 0.00000 3 1 s 1.00057 3.1 2.00000 0.00000 1 2 s 0.64980 3 2 s 0.60747 4.1 2.00000 0.00000 1 2 s -0.49854 3 2 s 0.58960 3 1 py 0.35494 3 1 pz 0.48499 7 1 s 0.32894 5.1 2.00000 0.00000 3 1 py -0.44695 3 1 pz 0.58078 7 1 s -0.64367 7 3 s 0.29112 6.1 1.00000 0.00000 1 2 s -0.31925 1 1 pz 0.77922 3 1 pz -0.53390 7 1 s 0.30777 1.2 1.00000 0.00000 1 1 px 0.49428 3 1 px 0.64008 2.2 1.00000 0.00000 1 1 px 0.85106 3 1 px -0.56352 1.3 2.00000 0.00000 3 1 s 1.00103 2.3 2.00000 0.00000 1 1 py 0.28472 3 2 s 0.90777 7 1 s 0.33007 3.3 2.00000 0.00000 1 1 py -0.60353 3 1 py 0.43585 3 1 pz 0.69010 4.3 2.00000 0.00000 3 4 s 0.31004 3 1 py 0.58884 3 1 pz -0.56391 7 1 s 0.72758 7 3 s -0.41734 1.4 1.00000 0.00000 3 1 px 0.87526 1.5 2.00000 0.00000 1 1 s 0.99932 2.5 2.00000 0.00000 3 1 s 1.00062 3.5 2.00000 0.00000 1 2 s 0.77873 3 2 s 0.46204 7 3 s -0.28908 4.5 2.00000 0.00000 3 2 s 0.43978 3 4 s 0.32992 3 1 py 0.53346 7 1 s 0.81553 7 3 s -0.33126 5.5 1.00000 0.00000 1 2 s -0.38866 1 5 s -0.58309 1 1 pz 0.80563 3 2 s 0.34601 3 5 s 0.68965 1.6 1.00000 0.00000 1 1 px 0.74103 3 1 px 0.45122 2.6 1.00000 0.00000 1 1 px -0.81333 3 1 px 1.03239 1.7 2.00000 0.00000 3 1 s 1.00036 2.7 2.00000 0.00000 1 1 py 0.50095 1 3 py -0.29740 3 2 s 0.71769 3 5 s 0.28027 3 1 pz -0.35839 7 1 s 0.42651 7 3 s -0.55262 3.7 2.00000 0.00000 1 1 py -0.50882 3 5 s 0.28983 3 1 py 0.69207 7 1 s 0.75115 7 3 s -0.26906 1.8 1.00000 0.00000 3 1 px 1.17484 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93538592 2 22 2 2 00 0 -0.16186336 2 20 0 2 20 2 -0.14567850 2 2b a 2 b0 a 0.09417485 2 2a b 2 a0 b 0.09417485 2 2a b 2 b0 a -0.07922642 2 2b a 2 a0 b -0.07922642 2 ab 2 2 ba 0 -0.07039864 2 ba 2 2 ab 0 -0.07039864 2 a0 b 2 2a b 0.06039083 2 b0 a 2 2b a 0.06039083 2 aa 2 2 bb 0 0.05241973 2 bb 2 2 aa 0 0.05241973 Energy: -262.85142094 CI Coefficients of symmetry 2 ============================= a 2a 2 2 20 0 0.91061112 2 22 2 a a0 0 -0.20490926 2 20 2 a 2a 0 -0.18852031 a 2a 0 2 20 2 -0.12031683 2 2a b a 20 a -0.08995349 a 22 a 2 b0 a 0.07110270 a 20 a 2 2a b -0.06968219 2 2b a a 20 a 0.06963327 a 22 a 2 a0 b -0.06096386 a a2 2 2 ba 0 0.05732804 a 2a 2 2 ba 0 0.05571362 a aa b 2 2a b -0.05497091 a ba a 2 2b a -0.05299054 a a0 2 2 20 2 -0.05276172 a 20 a 2 2b a 0.05133316 2 22 2 a 0a 0 0.05048140 Energy: -262.69869622 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.851420940762 Nuclear energy 209.08204438 Kinetic energy 262.59317110 One electron energy -769.27203238 Two electron energy 297.33856706 Virial ratio 2.00098346 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.698696218111 Nuclear energy 209.08204438 Kinetic energy 262.62623948 One electron energy -769.31080893 Two electron energy 297.53006833 Virial ratio 2.00027589 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58650 1 1 s 0.99874 2.1 2.00000 -11.27120 3 1 s 1.00057 3.1 2.00000 -1.30198 1 2 s 0.64980 3 2 s 0.60747 4.1 2.00000 -0.89383 1 2 s -0.49854 3 2 s 0.58960 3 1 py 0.35494 3 1 pz 0.48499 7 1 s 0.32894 5.1 2.00000 -0.71248 3 1 py -0.44695 3 1 pz 0.58078 7 1 s -0.64367 7 3 s 0.29112 6.1 1.55087 -0.35080 1 2 s -0.31925 1 1 pz 0.77922 3 1 pz -0.53390 7 1 s 0.30777 1.2 1.96082 -0.56929 1 1 px 0.52457 3 1 px 0.61940 2.2 0.56866 0.01384 1 1 px 0.83274 3 1 px -0.58618 1.3 2.00000 -11.27124 3 1 s 1.00103 2.3 2.00000 -1.04602 1 1 py 0.28472 3 2 s 0.90777 7 1 s 0.33007 3.3 2.00000 -0.69610 1 1 py -0.60353 3 1 py 0.43585 3 1 pz 0.69010 4.3 2.00000 -0.60204 3 4 s 0.31004 3 1 py 0.58884 3 1 pz -0.56391 7 1 s 0.72758 7 3 s -0.41734 1.4 1.90829 -0.35267 3 1 px 0.87526 1.5 2.00000 -15.58651 1 1 s 0.99932 2.5 2.00000 -11.27000 3 1 s 1.00062 3.5 2.00000 -1.21482 1 2 s 0.77873 3 2 s 0.46204 7 3 s -0.28908 4.5 2.00000 -0.67180 3 2 s 0.43978 3 4 s 0.32992 3 1 py 0.53346 7 1 s 0.81553 7 3 s -0.33126 5.5 1.94558 -0.46727 1 2 s -0.38866 1 5 s -0.58309 1 1 pz 0.80563 3 2 s 0.34601 3 5 s 0.68965 1.6 1.90433 -0.43580 1 1 px 0.74341 3 1 px 0.44819 2.6 0.06655 0.36514 1 1 px -0.81115 3 1 px 1.03371 1.7 2.00000 -11.27000 3 1 s 1.00036 2.7 2.00000 -0.88452 1 1 py 0.50095 1 3 py -0.29740 3 2 s 0.71769 3 5 s 0.28027 3 1 pz -0.35839 7 1 s 0.42651 7 3 s -0.55262 3.7 2.00000 -0.54608 1 1 py -0.50882 3 5 s 0.28983 3 1 py 0.69207 7 1 s 0.75115 7 3 s -0.26906 1.8 0.09489 0.15394 3 1 px 1.17484 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 2 2 20 0 0.93447071 2 22 2 2 00 0 -0.16186336 2 20 0 2 20 2 -0.14591928 2 2b a 2 b0 a 0.09384686 2 2a b 2 a0 b 0.09384686 2 2a b 2 b0 a -0.07923118 2 2b a 2 a0 b -0.07923118 2 ba 2 2 ab 0 -0.06896212 2 ab 2 2 ba 0 -0.06896212 2 a0 b 2 2a b 0.06046827 2 b0 a 2 2b a 0.06046827 2 aa 2 2 bb 0 0.05241973 2 bb 2 2 aa 0 0.05241973 Energy: -262.85142094 CI Coefficients of symmetry 2 ============================= a 2a 2 2 20 0 0.90884693 2 22 2 a a0 0 -0.20505650 2 20 2 a 2a 0 -0.18957096 a 2a 0 2 20 2 -0.12036847 2 2a b a 20 a -0.09019147 a 20 a 2 2a b -0.07123213 a 22 a 2 b0 a 0.07113463 2 2b a a 20 a 0.06952825 a a2 2 2 20 0 0.06896887 a 22 a 2 a0 b -0.06099841 a a2 2 2 ba 0 0.05909602 a aa b 2 2a b -0.05496393 a a0 2 2 20 2 -0.05432559 a 20 a 2 2b a 0.05318102 a ba a 2 2b a -0.05099571 a 2a 2 2 ba 0 0.05083032 Energy: -262.69869622 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 50.70 7.78 42.80 0.01 REAL TIME * 56.31 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 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: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.94 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85142094 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97384980 Zeroth-order valence energy: -21.58559213 Zeroth-order total energy: -134.47739755 First-order energy: -128.37402339 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06622650 -0.01986795 -262.87128889 -0.01986795 -0.87269982 0.66D-01 0.17D+00 4.01 2 1 1 1.23512664 -0.94441801 -263.79583895 -0.92455006 0.00104886 0.98D-04 0.16D-03 7.08 3 1 1 1.23495159 -0.94505869 -263.79647963 -0.00064068 -0.00055494 0.14D-05 0.24D-06 10.16 4 1 1 1.23501188 -0.94508026 -263.79650120 -0.00002157 0.00000636 0.56D-08 0.55D-08 13.25 5 1 1 1.23501136 -0.94508013 -263.79650107 0.00000013 -0.00000287 0.99D-10 0.21D-10 16.31 6 1 1 1.23501166 -0.94508022 -263.79650116 -0.00000009 0.00000005 0.83D-12 0.47D-12 19.38 Energies without level shift correction: 6 1 1 1.23501166 -0.87457672 -263.72599766 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00415978 0.00185865 Space S -0.16496953 0.06543717 Space P -0.70544741 0.16771584 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 15.1% 10.0% P 0.3% 51.5% 1.3% Initialization: 15.0% Other: 2.9% Total CPU: 19.4 seconds ===================================== gnormi= 1.00185865 gnorms= 0.06543717 gnormp= 0.16771584 gnorm= 1.23501166 ecorri= -0.00415978 ecorrs= -0.16496953 ecorrp= -0.70544741 ecorr= -0.94508022 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9344707 22222/222\222/022\ 0.1730781 222222222222200220 -0.1618633 222220222022220222 -0.1459198 2222/0222\2222/22\ 0.1015160 2222//2222222\\220 0.0907938 2222/\2222222/\220 0.0855045 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 0.00185865 -0.00415978 0.93608995 Singles 0.06543717 -0.16496952 -0.35653690 Pairs 0.16771584 -0.70544739 -1.52463327 Total 1.23501166 -0.87457669 -0.94508022 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85142094 Nuclear energy 209.08204438 Kinetic energy 263.15388018 One electron energy -768.85825733 Two electron energy 295.97971179 Virial quotient -1.00244200 Correlation energy -0.94508022 !RSPT2 STATE 1.1 Energy -263.796501159757 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> -263.630963855125 Correlation energy -0.96274457 !RSPT3 STATE 1.1 Energy -263.814165514310 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 214.21 163.51 7.78 42.80 0.01 REAL TIME * 222.13 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 96 conf 192 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 27316 conf 205466 CSFs N-2 el internal: 11528 conf 158081 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: 10 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: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.69869622 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 205466 Number of internal configurations: 9027 Number of singly external configurations: 8014678 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10449835 Total number of uncontracted configurations: 1220502656 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97384980 Zeroth-order valence energy: -20.87502804 Zeroth-order total energy: -133.76683346 First-order energy: -128.93186276 Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.08776113 -0.02632834 -262.72502456 -0.02632834 -0.90277947 0.88D-01 0.17D+00 1.98 2 1 1 1.26100970 -0.98383075 -263.68252697 -0.95750241 0.00127739 0.18D-03 0.16D-03 7.34 3 1 1 1.26048226 -0.98447470 -263.68317092 -0.00064395 -0.00061088 0.22D-05 0.30D-06 12.70 4 1 1 1.26055722 -0.98450149 -263.68319771 -0.00002679 0.00000888 0.14D-07 0.82D-08 18.05 5 1 1 1.26055773 -0.98450169 -263.68319791 -0.00000019 -0.00000364 0.33D-09 0.41D-10 23.40 6 1 1 1.26055812 -0.98450180 -263.68319801 -0.00000011 0.00000007 0.57D-11 0.13D-11 28.72 Energies without level shift correction: 6 1 1 1.26055812 -0.90633436 -263.60503058 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00673886 0.00463634 Space S -0.19644867 0.08686790 Space P -0.70314683 0.16905388 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 14.2% 18.7% P 0.2% 58.2% 0.9% Initialization: 1.6% Other: 2.5% Total CPU: 28.7 seconds ===================================== gnormi= 1.00463634 gnorms= 0.08686790 gnormp= 0.16905388 gnorm= 1.26055812 ecorri= -0.00673886 ecorrs= -0.19644867 ecorrp= -0.70314683 ecorr= -0.98450180 Reference coefficients greater than 0.0500000 ============================================= 222/2/222222220220 0.9088469 222222222222//0220 -0.2050566 222220222222/2/220 -0.1895709 222/2/222022220222 -0.1203685 22222/222\22/2022/ -0.1129388 222/20222/2222/22\ -0.0822517 222///222\2222/22\ -0.0705505 222/22222/222/022\ -0.0704351 222//2222222220220 0.0689689 222/2/2222222\/220 0.0674556 222//22222222\/220 0.0637459 222/22222/222\022/ 0.0622189 222//0222222220222 -0.0543253 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00463634 -0.00673886 0.96986163 Singles 0.08686790 -0.19644865 -0.42678302 Pairs 0.16905388 -0.70314681 -1.52758041 Total 1.26055812 -0.90633432 -0.98450180 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.69869622 Nuclear energy 209.08204438 Kinetic energy 263.19819783 One electron energy -768.78412497 Two electron energy 296.01888258 Virial quotient -1.00184272 Correlation energy -0.98450180 !RSPT2 STATE 1.2 Energy -263.683198014656 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -263.475515398032 Correlation energy -0.97922570 !RSPT3 STATE 1.2 Energy -263.677921916032 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 461.90 247.69 163.51 7.78 42.80 0.01 REAL TIME * 473.12 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 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: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85142094 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.49D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97384980 Zeroth-order valence energy: -14.20889810 Zeroth-order total energy: -127.10070352 First-order energy: -135.75071742 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06234101 -0.01870230 -262.87012324 -0.01870230 -0.86734297 0.62D-01 0.17D+00 1.54 2 1 1 1.23034063 -0.93770007 -263.78912101 -0.91899777 0.00097813 0.81D-04 0.15D-03 4.61 3 1 1 1.23015947 -0.93829177 -263.78971271 -0.00059170 -0.00051549 0.11D-05 0.21D-06 7.70 4 1 1 1.23021631 -0.93831187 -263.78973281 -0.00002009 0.00000516 0.37D-08 0.44D-08 10.78 5 1 1 1.23021577 -0.93831173 -263.78973267 0.00000014 -0.00000250 0.61D-10 0.15D-10 13.85 6 1 1 1.23021603 -0.93831180 -263.78973274 -0.00000007 0.00000003 0.38D-12 0.30D-12 16.94 Energies without level shift correction: 6 1 1 1.23021603 -0.86924699 -263.72066793 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00405403 0.00175318 Space S -0.16109996 0.06166894 Space P -0.70409300 0.16679392 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 17.4% 11.6% P 0.3% 59.0% 1.5% Initialization: 2.5% Other: 3.2% Total CPU: 16.9 seconds ===================================== gnormi= 1.00175318 gnorms= 0.06166894 gnormp= 0.16679392 gnorm= 1.23021603 ecorri= -0.00405403 ecorrs= -0.16109996 ecorrp= -0.70409300 ecorr= -0.93831180 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9344707 22222/222\222/022\ 0.1730781 222222222222200220 -0.1618633 222220222022220222 -0.1459198 2222/0222\2222/22\ 0.1015160 2222//2222222\\220 0.0907938 2222/\2222222/\220 0.0855045 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 0.00175318 -0.00405403 0.92955951 Singles 0.06166894 -0.16109995 -0.34779986 Pairs 0.16679392 -0.70409299 -1.52007145 Total 1.23021603 -0.86924697 -0.93831180 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85142094 Nuclear energy 209.08204438 Kinetic energy 263.15217791 One electron energy -768.85918624 Two electron energy 295.98740912 Virial quotient -1.00242276 Correlation energy -0.93831180 !RSPT2 STATE 1.1 Energy -263.789732742154 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> -263.633934016006 Correlation energy -0.96266012 !RSPT3 STATE 1.1 Energy -263.814081060833 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 622.89 160.99 247.69 163.51 7.78 42.80 0.01 REAL TIME * 636.17 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 96 conf 192 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 27316 conf 205466 CSFs N-2 el internal: 11528 conf 158081 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: 10 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: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.69869622 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 205466 Number of internal configurations: 9027 Number of singly external configurations: 8014678 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10449835 Total number of uncontracted configurations: 1220502656 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.44D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97384980 Zeroth-order valence energy: -13.74074126 Zeroth-order total energy: -126.63254668 First-order energy: -136.06614954 Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.07519757 -0.02255927 -262.72125549 -0.02255927 -0.88680203 0.75D-01 0.17D+00 1.98 2 1 1 1.24448158 -0.96242530 -263.66112152 -0.93986603 0.00116097 0.12D-03 0.14D-03 7.34 3 1 1 1.24385806 -0.96292439 -263.66162060 -0.00049909 -0.00052488 0.13D-05 0.22D-06 12.71 4 1 1 1.24392410 -0.96294745 -263.66164367 -0.00002306 0.00000693 0.46D-08 0.51D-08 18.05 5 1 1 1.24392369 -0.96294735 -263.66164357 0.00000010 -0.00000269 0.81D-10 0.15D-10 23.41 Energies without level shift correction: 5 1 1 1.24392369 -0.88977024 -263.58846646 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00595015 0.00340138 Space S -0.18530496 0.07443698 Space P -0.69851513 0.16608533 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 14.3% 18.4% P 0.2% 57.2% 0.9% Initialization: 2.0% Other: 2.7% Total CPU: 23.4 seconds ===================================== gnormi= 1.00340138 gnorms= 0.07443698 gnormp= 0.16608533 gnorm= 1.24392369 ecorri= -0.00595015 ecorrs= -0.18530496 ecorrp= -0.69851513 ecorr= -0.96294735 Reference coefficients greater than 0.0500000 ============================================= 222/2/222222220220 0.9088469 222222222222//0220 -0.2050566 222220222222/2/220 -0.1895709 222/2/222022220222 -0.1203685 22222/222\22/2022/ -0.1129388 222/20222/2222/22\ -0.0822517 222///222\2222/22\ -0.0705505 222/22222/222/022\ -0.0704351 222//2222222220220 0.0689689 222/2/2222222\/220 0.0674556 222//22222222\/220 0.0637459 222/22222/222\022/ 0.0622189 222//0222222220222 -0.0543253 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00340138 -0.00595014 0.95006840 Singles 0.07443698 -0.18530499 -0.40108991 Pairs 0.16608533 -0.69851516 -1.51192584 Total 1.24392369 -0.88977029 -0.96294735 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.69869622 Nuclear energy 209.08204438 Kinetic energy 263.19532935 One electron energy -768.81859129 Two electron energy 296.07490335 Virial quotient -1.00177174 Correlation energy -0.96294735 !RSPT2 STATE 1.2 Energy -263.661643569216 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -263.485382337283 Correlation energy -0.97857777 !RSPT3 STATE 1.2 Energy -263.677273993013 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 865.48 242.59 160.99 247.69 163.51 7.78 42.80 0.01 REAL TIME * 881.60 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.677273993013 RS3 RS3 RS3 RS3 MULTI -263.67727399 -263.81408106 -263.67792192 -263.81416551 -262.69869622 ********************************************************************************************************************************** Molpro calculation terminated