Working directory : /state/partition1/1195599/molpro.X61BRh8KyD/ Global scratch directory : /state/partition1/1195599/molpro.X61BRh8KyD/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195599/molpro.X61BRh8KyD/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,2Ag calculation adding 3s orbital memory,2000,m file,2,pyrazine_sa2cas9_avtz_ag.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,7,2,4,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0 state,1,2} Commands initialized (810), CPU time= 0.00 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,2Ag calculation adding 3s orbit 64 bit serial version DATE: 18-Jan-22 TIME: 17:19:08 ********************************************************************************************************************************** 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_sa2cas9_avtz_ag.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) = -262.84818140 -262.60221274 _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 * 0.12 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: 12.92 SEC, REAL TIME: 15.40 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.37 SEC, REAL TIME: 5.41 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 * 43.11 42.99 0.01 REAL TIME * 48.32 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 ( 2 2 0 1 1 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 734 (2036 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: 0.50000 0.50000 Number of orbital rotations: 1276 ( 14 closed/active, 904 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 5348 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 10 32 0 -262.72519707 -262.72519707 -0.00000000 0.00002632 0.00000000 0.00000001 0.41E-08 3.04 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.64E-08) Final energy: -262.72519707 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99880 2.1 2.00000 0.00000 3 1 s 1.00058 3.1 2.00000 0.00000 1 2 s 0.65566 3 2 s 0.60416 4.1 2.00000 0.00000 1 2 s -0.50192 3 2 s 0.59812 3 1 py 0.34641 3 1 pz 0.50105 7 1 s 0.31162 5.1 2.00000 0.00000 1 1 pz 0.26301 3 1 py -0.46773 3 1 pz 0.55213 7 1 s -0.63360 7 3 s 0.29202 6.1 1.00000 0.00000 1 2 s -0.32240 1 1 pz 0.77547 3 1 pz -0.55558 7 1 s 0.33559 7.1 1.00000 0.00000 1 4 s 0.34109 1 5 s 0.90711 3 4 s 0.64836 3 5 s 1.03434 3 3 py 0.67912 3 4 py 0.63013 3 4 pz -0.41209 7 3 s -1.40740 7 4 s -1.55214 1.2 1.00000 0.00000 1 1 px 0.52480 3 1 px 0.62637 2.2 1.00000 0.00000 1 1 px 0.96106 3 1 px -0.63493 1.3 2.00000 0.00000 3 1 s 1.00103 2.3 2.00000 0.00000 1 1 py 0.29359 3 2 s 0.91224 7 1 s 0.31985 3.3 2.00000 0.00000 1 1 py -0.61055 3 1 py 0.43725 3 1 pz 0.68887 4.3 2.00000 0.00000 3 4 s 0.31210 3 1 py 0.59923 3 1 pz -0.57059 7 1 s 0.72635 7 3 s -0.42872 1.4 1.00000 0.00000 3 1 px 0.88322 1.5 2.00000 0.00000 1 1 s 0.99936 2.5 2.00000 0.00000 3 1 s 1.00061 3.5 2.00000 0.00000 1 2 s 0.77072 3 2 s 0.47239 7 3 s -0.28053 4.5 2.00000 0.00000 3 2 s 0.44717 3 4 s 0.33071 3 1 py 0.54397 7 1 s 0.80989 7 3 s -0.32426 5.5 1.00000 0.00000 1 2 s -0.42990 1 5 s -0.57951 1 1 pz 0.80772 3 2 s 0.33715 3 4 s -0.25060 3 5 s 0.69605 1.6 1.00000 0.00000 1 1 px 0.75203 3 1 px 0.45847 2.6 1.00000 0.00000 1 1 px -0.86360 3 1 px 1.04502 1.7 2.00000 0.00000 3 1 s 1.00033 2.7 2.00000 0.00000 1 1 py 0.51754 1 3 py -0.29649 3 2 s 0.71948 3 5 s 0.26270 3 1 pz -0.35852 7 1 s 0.40925 7 3 s -0.53663 3.7 2.00000 0.00000 1 1 py -0.50553 3 5 s 0.28155 3 1 py 0.69953 7 1 s 0.75598 7 3 s -0.28335 1.8 1.00000 0.00000 3 1 px 1.17085 CI Coefficients of symmetry 1 ============================= 20 20 2 2 20 0 0.93442070 -0.00723393 ba 20 2 2 20 0 -0.00509729 -0.64383318 ab 20 2 2 20 0 0.00509729 0.64383318 20 22 2 2 00 0 -0.16059240 -0.00053927 20 20 0 2 20 2 -0.14782181 0.00195278 2a 2b 2 b a0 0 0.00193937 0.12742772 2b 2a 2 a b0 0 0.00193937 0.12742772 ba 20 0 2 20 2 0.00062816 0.09405526 ab 20 0 2 20 2 -0.00062816 -0.09405526 2a 2a 2 b b0 0 -0.00207919 -0.09374914 2b 2b 2 a a0 0 -0.00207919 -0.09374914 20 2a b 2 a0 b 0.09306470 -0.00159442 20 2b a 2 b0 a 0.09306470 -0.00159442 ba 22 2 2 00 0 0.00077555 0.08146487 ab 22 2 2 00 0 -0.00077555 -0.08146487 20 2b a 2 a0 b -0.07758435 0.00040494 20 2a b 2 b0 a -0.07758435 0.00040494 20 ba 2 2 ab 0 -0.06959298 0.00057495 20 ab 2 2 ba 0 -0.06959298 0.00057495 ba 2b a 2 b0 a -0.00045238 -0.06109657 ab 2a b 2 a0 b 0.00045238 0.06109657 20 a0 b 2 2a b 0.06063842 -0.00056102 20 b0 a 2 2b a 0.06063842 -0.00056102 ba 2a b 2 a0 b -0.00035630 -0.05449283 ab 2b a 2 b0 a 0.00035630 0.05449283 2a 20 b b 20 a -0.00147346 0.05370919 2b 20 a a 20 b -0.00147346 0.05370919 20 bb 2 2 aa 0 0.05364864 -0.00103643 20 aa 2 2 bb 0 0.05364864 -0.00103643 Energy: -262.84818140 -262.60221274 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.848181395630 Nuclear energy 209.08204438 Kinetic energy 263.18488011 One electron energy -770.54394570 Two electron energy 298.61371992 Virial ratio 1.99872068 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -262.602212735036 Nuclear energy 209.08204438 Kinetic energy 261.64799330 One electron energy -763.51649728 Two electron energy 291.83224016 Virial ratio 2.00364696 !MCSCF STATE 2.1 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 -15.65933 1 1 s 0.99880 2.1 2.00000 -11.32628 3 1 s 1.00058 3.1 2.00000 -1.36025 1 2 s 0.65566 3 2 s 0.60416 4.1 2.00000 -0.94598 1 2 s -0.50192 3 2 s 0.59812 3 1 py 0.34641 3 1 pz 0.50105 7 1 s 0.31162 5.1 2.00000 -0.76586 1 1 pz 0.26301 3 1 py -0.46773 3 1 pz 0.55213 7 1 s -0.63360 7 3 s 0.29202 6.1 1.53464 -0.40192 1 2 s -0.32220 1 1 pz 0.77548 3 1 pz -0.55569 7 1 s 0.33567 7.1 0.49998 0.00603 1 4 s 0.34157 1 5 s 0.90734 3 4 s 0.64804 3 5 s 1.03429 3 3 py 0.67901 3 4 py 0.63014 3 4 pz -0.41205 7 3 s -1.40714 7 4 s -1.55214 1.2 1.95471 -0.61598 1 1 px 0.53547 3 1 px 0.61926 2.2 0.13204 0.05805 1 1 px 0.95515 3 1 px -0.64186 1.3 2.00000 -11.32632 3 1 s 1.00103 2.3 2.00000 -1.09899 1 1 py 0.29359 3 2 s 0.91224 7 1 s 0.31985 3.3 2.00000 -0.75326 1 1 py -0.61055 3 1 py 0.43725 3 1 pz 0.68887 4.3 2.00000 -0.64989 3 4 s 0.31210 3 1 py 0.59923 3 1 pz -0.57059 7 1 s 0.72635 7 3 s -0.42872 1.4 1.90160 -0.39080 3 1 px 0.88322 1.5 2.00000 -15.65935 1 1 s 0.99936 2.5 2.00000 -11.32509 3 1 s 1.00061 3.5 2.00000 -1.27094 1 2 s 0.77072 3 2 s 0.47239 7 3 s -0.28053 4.5 2.00000 -0.71682 3 2 s 0.44717 3 4 s 0.33071 3 1 py 0.54397 7 1 s 0.80989 7 3 s -0.32426 5.5 1.96030 -0.52979 1 2 s -0.42990 1 5 s -0.57951 1 1 pz 0.80772 3 2 s 0.33715 3 4 s -0.25060 3 5 s 0.69605 1.6 1.87874 -0.47831 1 1 px 0.74696 3 1 px 0.46458 2.6 0.04385 0.34630 1 1 px -0.86798 3 1 px 1.04232 1.7 2.00000 -11.32509 3 1 s 1.00033 2.7 2.00000 -0.93795 1 1 py 0.51754 1 3 py -0.29649 3 2 s 0.71948 3 5 s 0.26270 3 1 pz -0.35852 7 1 s 0.40925 7 3 s -0.53663 3.7 2.00000 -0.59538 1 1 py -0.50553 3 5 s 0.28155 3 1 py 0.69953 7 1 s 0.75598 7 3 s -0.28335 1.8 0.09413 0.10669 3 1 px 1.17085 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 20 2 2 20 0 0.93404862 -0.00451128 ba 20 2 2 20 0 -0.00304751 -0.64381740 ab 20 2 2 20 0 0.00304751 0.64381740 20 22 2 2 00 0 -0.16059502 -0.00089449 20 20 0 2 20 2 -0.14798452 0.00154932 2a 2b 2 b a0 0 0.00193964 0.12763506 2b 2a 2 a b0 0 0.00193964 0.12763506 ba 20 0 2 20 2 0.00030513 0.09413456 ab 20 0 2 20 2 -0.00030513 -0.09413456 2a 2a 2 b b0 0 -0.00208134 -0.09401289 2b 2b 2 a a0 0 -0.00208134 -0.09401289 20 2a b 2 a0 b 0.09291613 -0.00133850 20 2b a 2 b0 a 0.09291613 -0.00133850 ba 22 2 2 00 0 0.00042514 0.08146338 ab 22 2 2 00 0 -0.00042514 -0.08146338 20 2b a 2 a0 b -0.07758677 0.00022131 20 2a b 2 b0 a -0.07758677 0.00022131 20 ba 2 2 ab 0 -0.06929644 0.00034764 20 ab 2 2 ba 0 -0.06929644 0.00034764 ba 2b a 2 b0 a -0.00024896 -0.06099621 ab 2a b 2 a0 b 0.00024896 0.06099621 20 a0 b 2 2a b 0.06068648 -0.00038674 20 b0 a 2 2b a 0.06068648 -0.00038674 ba 2a b 2 a0 b -0.00015261 -0.05443064 ab 2b a 2 b0 a 0.00015261 0.05443064 2a 20 b b 20 a -0.00147218 0.05396862 2b 20 a a 20 b -0.00147218 0.05396862 20 bb 2 2 aa 0 0.05364881 -0.00090933 20 aa 2 2 bb 0 0.05364881 -0.00090933 Energy: -262.84818140 -262.60221274 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 48.51 5.40 42.99 0.01 REAL TIME * 54.25 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: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 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 ( 2 2 0 1 1 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.03 sec, npass= 1 Memory used: 3.51 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84818140 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26531726 Number of doubly external configurations: 2693476 Total number of contracted configurations: 29270556 Total number of uncontracted configurations: 2974328978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97467677 Zeroth-order valence energy: -20.83252113 Zeroth-order total energy: -133.72515351 First-order energy: -129.12302788 Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.07505098 -0.02251530 -262.87069669 -0.02251530 -0.89190934 0.75D-01 0.17D+00 17.39 2 1 1 1.24313907 -0.94822676 -263.79640815 -0.92571146 0.00447589 0.45D-03 0.48D-03 38.97 3 1 1 1.23560409 -0.94797838 -263.79615978 0.00024838 -0.00130252 0.92D-05 0.32D-05 60.43 4 1 1 1.23599307 -0.94811624 -263.79629763 -0.00013786 0.00009835 0.16D-06 0.75D-07 81.84 5 1 1 1.23597287 -0.94811053 -263.79629193 0.00000571 -0.00001570 0.40D-08 0.13D-08 103.23 6 1 1 1.23597581 -0.94811141 -263.79629281 -0.00000088 0.00000173 0.97D-10 0.35D-10 124.58 7 1 1 1.23597553 -0.94811133 -263.79629272 0.00000008 -0.00000026 0.27D-11 0.84D-12 145.97 Energies without level shift correction: 7 1 1 1.23597553 -0.87731867 -263.72550006 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00473805 0.00215517 Space S -0.17641006 0.07037825 Space P -0.69617056 0.16344210 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 16.4% 14.2% P 0.2% 56.0% 0.3% Initialization: 3.6% Other: 2.6% Total CPU: 146.0 seconds ===================================== gnormi= 1.00215517 gnorms= 0.07037825 gnormp= 0.16344210 gnorm= 1.23597553 ecorri= -0.00473805 ecorrs= -0.17641006 ecorrp= -0.69617056 ecorr= -0.94811133 Reference coefficients greater than 0.0500000 ============================================= 2222020222222220220 0.9340486 222202/222\222/022\ 0.1705030 2222022222222200220 -0.1605949 2222020222022220222 -0.1479848 22220/0222\2222/22\ 0.1016126 22220//2222222\\220 0.0929227 22220/\2222222/\220 0.0849440 22220/\222222220220 -0.0575560 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 0.00215517 -0.00473805 0.93787064 Singles 0.07037825 -0.17641009 -0.38128994 Pairs 0.16344210 -0.69617058 -1.50469203 Total 1.23597553 -0.87731871 -0.94811133 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84818140 Nuclear energy 209.08204438 Kinetic energy 263.35349057 One electron energy -769.32955495 Two electron energy 296.45121785 Virial quotient -1.00168140 Correlation energy -0.94811133 !RSPT2 STATE 1.1 Energy -263.796292723092 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> -263.628943614727 Correlation energy -0.96500307 !RSPT3 STATE 1.1 Energy -263.813184462452 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 * 2063.69 2015.18 5.40 42.99 0.01 REAL TIME * 2082.00 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: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 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 ( 2 2 0 1 1 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60221273 1 -262.84818140 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26531726 Number of doubly external configurations: 2693476 Total number of contracted configurations: 29270556 Total number of uncontracted configurations: 2974328978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97467677 Zeroth-order valence energy: -24.51496906 Zeroth-order total energy: -137.40760145 First-order energy: -125.19461128 Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.09621312 -0.02886394 -262.63107667 -0.02886394 -0.86183960 0.96D-01 0.15D+00 35.81 2 1 2 1.25668617 -0.96041885 -263.56263159 -0.93155492 -0.00232336 0.31D-03 0.22D-03 57.40 3 1 2 1.26276984 -0.96353457 -263.56574731 -0.00311572 -0.00078447 0.50D-05 0.72D-06 78.94 4 1 2 1.26304958 -0.96362762 -263.56584035 -0.00009305 -0.00003523 0.11D-06 0.25D-07 100.36 5 1 2 1.26307089 -0.96363417 -263.56584690 -0.00000655 -0.00000694 0.43D-08 0.45D-09 121.70 6 1 2 1.26307350 -0.96363494 -263.56584768 -0.00000078 -0.00000056 0.27D-09 0.24D-10 143.07 7 1 2 1.26307397 -0.96363508 -263.56584782 -0.00000014 -0.00000011 0.11D-10 0.91D-12 164.44 Energies without level shift correction: 7 1 2 1.26307397 -0.88471289 -263.48692562 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01149451 0.00786071 Space S -0.21946580 0.09903702 Space P -0.65375258 0.15617624 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.8% S 14.6% 12.7% P 0.1% 49.7% 0.2% Initialization: 1.6% Other: 2.3% Total CPU: 164.4 seconds ===================================== gnormi= 1.00786071 gnorms= 0.09903702 gnormp= 0.15617624 gnorm= 1.26307397 ecorri= -0.01149451 ecorrs= -0.21946580 ecorrp= -0.65375258 ecorr= -0.96363508 Reference coefficients greater than 0.0500000 ============================================= 222/\20222222220220 0.9104956 2222/2/222222\\0220 -0.1628358 2222/2\222222/\0220 -0.1612575 222/\2/222\222/022\ 0.1398344 222/\20222022220222 -0.1331262 222/\22222222200220 -0.1152071 222/\/0222\2222/22\ 0.1023020 222/\/\2222222/\220 0.0814804 2222/20222/22\2022\ -0.0805366 222/\//2222222\\220 0.0713985 2222/20222\22/2022\ -0.0614394 222/\22222022220220 -0.0602796 222/\202222222/\220 -0.0601810 222/\02222222220220 -0.0561212 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00786071 -0.01149451 0.93859525 Singles 0.09903702 -0.21946578 -0.47808716 Pairs 0.15617624 -0.65375256 -1.42414317 Total 1.26307397 -0.88471285 -0.96363508 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60221273 Nuclear energy 209.08204438 Kinetic energy 262.60763505 One electron energy -763.82927039 Two electron energy 291.18137820 Virial quotient -1.00364884 Correlation energy -0.96363508 !RSPT2 STATE 2.1 Energy -263.565847817297 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.1|H|2.1> -263.363039654456 Correlation energy -0.96098071 !RSPT3 STATE 2.1 Energy -263.563193446568 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 * 4096.40 2032.70 2015.18 5.40 42.99 0.01 REAL TIME * 4126.26 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: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 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 ( 2 2 0 1 1 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84818140 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26531726 Number of doubly external configurations: 2693476 Total number of contracted configurations: 29270556 Total number of uncontracted configurations: 2974328978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97467677 Zeroth-order valence energy: -13.45593435 Zeroth-order total energy: -126.34856674 First-order energy: -136.49961466 Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.06900589 -0.02070177 -262.86888316 -0.02070177 -0.88519319 0.69D-01 0.17D+00 14.82 2 1 1 1.23718862 -0.94053617 -263.78871756 -0.91983440 0.00399753 0.31D-03 0.43D-03 36.39 3 1 1 1.22972312 -0.94012716 -263.78830856 0.00040901 -0.00116708 0.60D-05 0.24D-05 57.94 4 1 1 1.23008915 -0.94025356 -263.78843496 -0.00012640 0.00008016 0.70D-07 0.50D-07 79.45 5 1 1 1.23007191 -0.94024862 -263.78843002 0.00000494 -0.00001242 0.16D-08 0.66D-09 100.90 6 1 1 1.23007413 -0.94024928 -263.78843068 -0.00000066 0.00000123 0.28D-10 0.16D-10 122.37 7 1 1 1.23007395 -0.94024923 -263.78843063 0.00000005 -0.00000018 0.68D-12 0.29D-12 143.84 Energies without level shift correction: 7 1 1 1.23007395 -0.87122705 -263.71940844 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00460990 0.00202322 Space S -0.17159487 0.06537351 Space P -0.69502228 0.16267722 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 16.7% 14.5% P 0.2% 57.0% 0.3% Initialization: 1.9% Other: 2.6% Total CPU: 143.8 seconds ===================================== gnormi= 1.00202322 gnorms= 0.06537351 gnormp= 0.16267722 gnorm= 1.23007395 ecorri= -0.00460990 ecorrs= -0.17159487 ecorrp= -0.69502228 ecorr= -0.94024923 Reference coefficients greater than 0.0500000 ============================================= 2222020222222220220 0.9340486 222202/222\222/022\ 0.1705030 2222022222222200220 -0.1605949 2222020222022220222 -0.1479848 22220/0222\2222/22\ 0.1016126 22220//2222222\\220 0.0929227 22220/\2222222/\220 0.0849440 22220/\222222220220 -0.0575560 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 0.00202322 -0.00460990 0.93029903 Singles 0.06537351 -0.17159488 -0.37037866 Pairs 0.16267722 -0.69502229 -1.50016960 Total 1.23007395 -0.87122707 -0.94024923 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84818140 Nuclear energy 209.08204438 Kinetic energy 263.40699499 One electron energy -769.47022712 Two electron energy 296.59975211 Virial quotient -1.00144808 Correlation energy -0.94024923 !RSPT2 STATE 1.1 Energy -263.788430625829 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> -263.632572762813 Correlation energy -0.96485942 !RSPT3 STATE 1.1 Energy -263.813040820330 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 * 6108.53 2012.13 2032.70 2015.18 5.40 42.99 0.01 REAL TIME * 6150.01 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 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 ( 2 2 0 1 1 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.60221273 1 -262.84818140 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26531726 Number of doubly external configurations: 2693476 Total number of contracted configurations: 29270556 Total number of uncontracted configurations: 2974328978 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.51D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97467677 Zeroth-order valence energy: -17.41453741 Zeroth-order total energy: -130.30716980 First-order energy: -132.29504294 Diagonal Coupling coefficients finished. Storage:37467547 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256515 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 1.08226914 -0.02468074 -262.62689348 -0.02468074 -0.84716209 0.82D-01 0.15D+00 35.72 2 1 2 1.23784472 -0.93878154 -263.54099428 -0.91410080 -0.00210914 0.19D-03 0.19D-03 57.27 3 1 2 1.24344131 -0.94156807 -263.54378081 -0.00278653 -0.00066380 0.22D-05 0.49D-06 78.79 4 1 2 1.24367241 -0.94164350 -263.54385623 -0.00007542 -0.00002861 0.18D-07 0.10D-07 100.27 5 1 2 1.24368421 -0.94164710 -263.54385984 -0.00000361 -0.00000478 0.39D-09 0.96D-10 121.70 6 1 2 1.24368530 -0.94164742 -263.54386016 -0.00000032 -0.00000035 0.57D-11 0.26D-11 143.09 7 1 2 1.24368542 -0.94164746 -263.54386019 -0.00000004 -0.00000005 0.15D-12 0.40D-13 164.51 Energies without level shift correction: 7 1 2 1.24368542 -0.86854183 -263.47075457 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01032982 0.00599360 Space S -0.20828335 0.08438442 Space P -0.64992865 0.15330739 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.7% S 14.6% 12.6% P 0.1% 49.8% 0.2% Initialization: 1.6% Other: 2.3% Total CPU: 164.5 seconds ===================================== gnormi= 1.00599360 gnorms= 0.08438442 gnormp= 0.15330739 gnorm= 1.24368542 ecorri= -0.01032982 ecorrs= -0.20828335 ecorrp= -0.64992865 ecorr= -0.94164746 Reference coefficients greater than 0.0500000 ============================================= 222/\20222222220220 0.9104956 2222/2/222222\\0220 -0.1628358 2222/2\222222/\0220 -0.1612575 222/\2/222\222/022\ 0.1398344 222/\20222022220222 -0.1331262 222/\22222222200220 -0.1152071 222/\/0222\2222/22\ 0.1023020 222/\/\2222222/\220 0.0814804 2222/20222/22\2022\ -0.0805366 222/\//2222222\\220 0.0713985 2222/20222\22/2022\ -0.0614394 222/\22222022220220 -0.0602796 222/\202222222/\220 -0.0601810 222/\02222222220220 -0.0561212 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00599360 -0.01032982 0.91924885 Singles 0.08438442 -0.20828335 -0.45162934 Pairs 0.15330739 -0.64992863 -1.40926696 Total 1.24368542 -0.86854180 -0.94164746 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.60221273 Nuclear energy 209.08204438 Kinetic energy 262.54251610 One electron energy -763.71147064 Two electron energy 291.08556607 Virial quotient -1.00381403 Correlation energy -0.94164746 !RSPT2 STATE 2.1 Energy -263.543860192433 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.1|H|2.1> -263.374573654408 Correlation energy -0.96057402 !RSPT3 STATE 2.1 Energy -263.562786754192 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 * 8141.68 2033.15 2012.13 2032.70 2015.18 5.40 42.99 0.01 REAL TIME * 8194.79 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.562786754192 RS3 RS3 RS3 RS3 MULTI -263.56278675 -263.81304082 -263.56319345 -263.81318446 -262.60221274 ********************************************************************************************************************************** Molpro calculation terminated