Working directory : /state/partition1/1196268/molpro.MzKNc2vHmV/ Global scratch directory : /state/partition1/1196268/molpro.MzKNc2vHmV/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196268/molpro.MzKNc2vHmV/ id : irsamc Nodes nprocs compute-14-5.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 ***,pyridazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1 calculation including 3s memory,2000,m file,2,pyrid_sa2cas9_avtz_b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,11,3,8,3 closed,9,0,7,0 wf,42,1,0 wf,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyridazine, CASPT3(10,9)/aug-cc-pVTZ 1Ag,1B1 calculation including 3s 64 bit serial version DATE: 24-Jan-22 TIME: 23:09:54 ********************************************************************************************************************************** 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 pyrid_sa2cas9_avtz_b2.wfu assigned. Implementation=df Size= 20.40 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(1:2) = -1.87100589 1.22880267 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:2) = -262.81551164 -262.59542474 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _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) = 12.15347012 12.15347012 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _TRDMX = -0.00000000 _TRDMY = 0.05630177 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.17 SEC DISK USED * 31.89 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.02 SEC, REAL TIME: 14.82 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.64 SEC, REAL TIME: 8.56 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.68 50.55 0.02 REAL TIME * 59.24 SEC DISK USED * 9.71 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 ( 9 0 7 0 ) Number of active orbitals: 9 ( 2 3 1 3 ) Number of external orbitals: 343 ( 111 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1374 (3996 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 1314 (3960 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 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2512 ( 25 closed/active, 1797 closed/virtual, 0 active/active, 690 active/virtual ) Total number of variables: 10468 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 16 48 0 -262.70546819 -262.70546819 -0.00000000 0.00002925 0.00000000 0.00000000 0.17E-05 7.36 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08) Final energy: -262.70546819 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99940 2.1 2.00000 0.00000 3 1 s 1.00029 3.1 2.00000 0.00000 1 1 s 1.00061 4.1 2.00000 0.00000 3 2 s 0.38079 5 2 s 0.75374 5.1 2.00000 0.00000 1 2 s 0.80158 3 2 s 0.31241 5 2 s -0.28157 6.1 2.00000 0.00000 1 2 s -0.31576 1 1 py 0.25300 3 2 s 0.58566 5 1 py 0.52611 7 1 s 0.37615 7.1 2.00000 0.00000 1 1 pz 0.63212 3 1 pz -0.46602 5 1 py -0.29749 9 1 s -0.47266 8.1 2.00000 0.00000 1 1 py -0.53469 3 1 pz 0.29983 3 1 py -0.37219 5 1 py 0.46147 7 1 s -0.40300 9 1 s -0.34854 9.1 2.00000 0.00000 1 1 py 0.69414 3 1 py -0.48154 5 1 py 0.26143 7 1 s -0.57167 7 3 s 0.32126 9 1 s 0.42332 10.1 1.00000 0.00000 5 2 s 0.40265 5 1 pz 0.72380 5 1 py 0.36316 11.1 1.00000 0.00000 1 5 s 1.13434 1 3 pz -0.40533 1 4 pz -0.28766 3 4 s 0.76068 3 5 s 0.39292 3 3 py 0.39153 3 4 py 0.61138 5 5 s 0.64277 7 3 s -1.06204 7 4 s -1.14902 9 3 s -0.68346 9 4 s -0.97519 1.2 1.00000 0.00000 1 1 px 0.51216 3 1 px 0.45423 5 1 px 0.43497 2.2 1.00000 0.00000 1 1 px 0.55340 5 1 px -0.68249 3.2 1.00000 0.00000 1 1 px -0.45672 3 1 px 0.91105 5 1 px -0.56337 1.3 2.00000 0.00000 5 1 s 0.99901 2.3 2.00000 0.00000 3 1 s 1.00085 3.3 2.00000 0.00000 1 1 s 1.00030 4.3 2.00000 0.00000 3 2 s 0.66745 5 2 s 0.59134 7 3 s -0.39777 9 3 s 0.29852 5.3 2.00000 0.00000 1 2 s -0.59525 1 1 py -0.28836 3 2 s -0.26680 3 1 pz 0.47882 5 2 s 0.41049 9 1 s -0.32727 6.3 2.00000 0.00000 1 2 s -0.35202 3 2 s 0.30566 3 4 s 0.32176 3 1 py 0.53965 5 2 s -0.27894 7 1 s 0.69624 9 1 s -0.42183 7.3 2.00000 0.00000 1 4 s -0.32803 1 5 s -0.26137 1 1 pz 0.62241 3 1 py -0.43336 3 1 pz -0.32914 7 1 s -0.32957 9 1 s -0.63702 9 3 s 0.41533 8.3 1.00000 0.00000 1 5 s 0.33246 3 5 s -0.34505 3 1 pz -0.36917 5 2 s 0.48412 5 5 s 0.46087 5 1 pz 0.80873 9 3 s -0.34867 1.4 1.00000 0.00000 1 1 px 0.27605 3 1 px 0.68012 5 1 px 0.50447 2.4 1.00000 0.00000 1 1 px -0.59648 3 1 px -0.28208 5 1 px 0.95589 3.4 1.00000 0.00000 1 1 px 0.98156 3 1 px -0.71408 5 1 px 0.57487 CI Coefficients of symmetry 1 ============================= 20 220 2 200 0.92489655 20 200 2 220 -0.15535595 20 222 2 000 -0.13113214 20 2ab 2 ba0 0.09672679 20 2ba 2 ab0 0.09672679 20 220 2 ba0 0.08296893 20 220 2 ab0 -0.08296893 20 2ba 2 200 0.06993870 20 2ab 2 200 -0.06993870 20 2ba 2 ba0 -0.06773305 20 2ab 2 ab0 -0.06773305 20 ba0 2 2ab 0.06297321 20 ab0 2 2ba 0.06297321 20 a2b 2 b0a -0.05772183 20 b2a 2 a0b -0.05772183 Energy: -262.81551165 CI Coefficients of symmetry 3 ============================= 2b 220 a 200 -0.64885786 2a 220 b 200 0.64885786 ab 2b0 2 2a0 0.09524350 ba 2a0 2 2b0 0.09524350 2b 200 a 220 0.08310066 2a 200 b 220 -0.08310066 2b 222 a 000 0.07573480 2a 222 b 000 -0.07573480 2b 220 a ba0 0.07334009 2a 220 b ab0 0.07334009 ab 2a0 2 2b0 -0.07024848 ba 2b0 2 2a0 -0.07024848 2b 220 a 020 0.05941663 2a 220 b 020 -0.05941663 2b 2ba a 200 0.05815470 2a 2ab b 200 0.05815470 2b 2ab a ba0 -0.05486506 2a 2ba b ab0 0.05486506 2b 2ba a ab0 -0.05050870 2a 2ab b ba0 0.05050870 Energy: -262.59542472 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.815511652381 Nuclear energy 208.27029309 Kinetic energy 263.11135642 One electron energy -768.86576207 Two electron energy 297.77995733 Virial ratio 1.99887559 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.87100640 Dipole moment /Debye 0.00000000 0.00000000 -4.75531244 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -262.595424724719 Nuclear energy 208.27029309 Kinetic energy 261.47569943 One electron energy -761.85783003 Two electron energy 290.99211222 Virial ratio 2.00428233 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 1.22881505 Dipole moment /Debye 0.00000000 0.00000000 3.12313175 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -1.871006395962 au = -4.755312435849 Debye !MCSCF expec <1.3|DMZ|1.3> 1.228815049241 au = 3.123131752849 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.056301533277 au = 0.143094850947 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.68950 5 1 s 0.99940 2.1 2.00000 -11.33115 3 1 s 1.00029 3.1 2.00000 -11.29917 1 1 s 1.00061 4.1 2.00000 -1.39803 3 2 s 0.38079 5 2 s 0.75374 5.1 2.00000 -1.14396 1 2 s 0.80158 3 2 s 0.31241 5 2 s -0.28157 6.1 2.00000 -0.92598 1 2 s -0.31576 1 1 py 0.25300 3 2 s 0.58566 5 1 py 0.52611 7 1 s 0.37615 7.1 2.00000 -0.74981 1 1 pz 0.63212 3 1 pz -0.46602 5 1 py -0.29749 9 1 s -0.47266 8.1 2.00000 -0.73808 1 1 py -0.53469 3 1 pz 0.29983 3 1 py -0.37219 5 1 py 0.46147 7 1 s -0.40300 9 1 s -0.34854 9.1 2.00000 -0.59078 1 1 py 0.69414 3 1 py -0.48154 5 1 py 0.26143 7 1 s -0.57167 7 3 s 0.32126 9 1 s 0.42332 10.1 1.97846 -0.61772 5 2 s 0.40281 5 1 pz 0.72380 5 1 py 0.36318 11.1 0.49988 0.00403 1 5 s 1.13429 1 3 pz -0.40523 1 4 pz -0.28766 3 4 s 0.76064 3 5 s 0.39305 3 3 py 0.39177 3 4 py 0.61142 5 5 s 0.64255 7 3 s -1.06197 7 4 s -1.14905 9 3 s -0.68359 9 4 s -0.97517 1.2 1.94624 -0.62779 1 1 px 0.27246 3 1 px 0.41933 5 1 px 0.66222 2.2 1.89278 -0.43458 1 1 px 0.70179 5 1 px -0.47441 3.2 0.09177 0.10766 1 1 px -0.45872 3 1 px 0.91332 5 1 px -0.55568 1.3 2.00000 -15.68866 5 1 s 0.99901 2.3 2.00000 -11.33117 3 1 s 1.00085 3.3 2.00000 -11.29783 1 1 s 1.00030 4.3 2.00000 -1.17082 3 2 s 0.66745 5 2 s 0.59134 7 3 s -0.39777 9 3 s 0.29852 5.3 2.00000 -0.94043 1 2 s -0.59525 1 1 py -0.28836 3 2 s -0.26680 3 1 pz 0.47882 5 2 s 0.41049 9 1 s -0.32727 6.3 2.00000 -0.70252 1 2 s -0.35202 3 2 s 0.30566 3 4 s 0.32176 3 1 py 0.53965 5 2 s -0.27894 7 1 s 0.69624 9 1 s -0.42183 7.3 2.00000 -0.63095 1 4 s -0.32803 1 5 s -0.26137 1 1 pz 0.62241 3 1 py -0.43336 3 1 pz -0.32914 7 1 s -0.32957 9 1 s -0.63702 9 3 s 0.41533 8.3 1.51677 -0.39244 1 5 s 0.33246 3 5 s -0.34505 3 1 pz -0.36917 5 2 s 0.48412 5 5 s 0.46087 5 1 pz 0.80873 9 3 s -0.34867 1.4 1.89667 -0.42578 1 1 px 0.26728 3 1 px 0.68108 5 1 px 0.50914 2.4 0.13464 0.05281 1 1 px -0.75312 5 1 px 0.84327 3.4 0.04279 0.34154 1 1 px 0.86996 3 1 px -0.74889 5 1 px 0.72689 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 ============================= 20 220 2 200 0.92226389 20 200 2 220 -0.14129093 20 222 2 000 -0.13113091 20 220 2 ab0 -0.09041494 20 220 2 ba0 0.09041494 20 2ab 2 ba0 0.08514292 20 2ba 2 ab0 0.08514292 20 2ba 2 200 0.06844881 20 2ab 2 200 -0.06844881 20 2ba 2 ba0 -0.06522065 20 2ab 2 ab0 -0.06522065 20 020 2 220 -0.06186138 20 a2b 2 b0a -0.05731368 20 b2a 2 a0b -0.05731368 20 ba0 2 2ab 0.05325041 20 ab0 2 2ba 0.05325041 Energy: -262.81551165 CI Coefficients of symmetry 3 ============================= 2b 220 a 200 -0.65039402 2a 220 b 200 0.65039402 2b 200 a 220 0.08990139 2a 200 b 220 -0.08990139 2b 222 a 000 0.07573581 2a 222 b 000 -0.07573581 ab 2b0 2 2a0 0.07484780 ba 2a0 2 2b0 0.07484780 2b 220 a ba0 0.06458956 2a 220 b ab0 0.06458956 ab 2a0 2 2b0 -0.05448172 ba 2b0 2 2a0 -0.05448172 ab b20 2 2a0 -0.05353817 ba a20 2 2b0 -0.05353817 2b 220 a 020 0.05222123 2a 220 b 020 -0.05222123 Energy: -262.59542472 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 63.67 12.99 50.55 0.02 REAL TIME * 73.36 SEC DISK USED * 9.71 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: 766 conf 1374 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 152824 conf 879825 CSFs N-2 el internal: 73707 conf 666367 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 3 1 3 ) Number of external orbitals: 343 ( 111 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.71 sec, npass= 1 Memory used: 7.06 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81551165 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 879825 Number of internal configurations: 90159 Number of singly external configurations: 74486332 Number of doubly external configurations: 5382315 Total number of contracted configurations: 79958806 Total number of uncontracted configurations:10464266801 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.87D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50802823 Zeroth-order valence energy: -20.78471629 Zeroth-order total energy: -134.02245144 First-order energy: -128.79306022 Diagonal Coupling coefficients finished. Storage:51674343 words, CPU-Time: 4.26 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2457547 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 1.07552313 -0.02265694 -262.83816859 -0.02265694 -0.89344156 0.76D-01 0.17D+00 41.63 2 1 1 1.24582557 -0.94996376 -263.76547541 -0.92730682 0.00381006 0.56D-03 0.52D-03 186.93 3 1 1 1.23797069 -0.94991474 -263.76542639 0.00004902 -0.00154121 0.17D-04 0.43D-05 322.95 4 1 1 1.23838653 -0.95007188 -263.76558353 -0.00015714 0.00012430 0.57D-06 0.13D-06 458.64 5 1 1 1.23836966 -0.95006768 -263.76557934 0.00000419 -0.00002643 0.27D-07 0.40D-08 594.57 6 1 1 1.23837229 -0.95006851 -263.76558016 -0.00000082 0.00000359 0.15D-08 0.18D-09 731.13 7 1 1 1.23837218 -0.95006847 -263.76558012 0.00000003 -0.00000076 0.86D-10 0.92D-11 867.45 Energies without level shift correction: 7 1 1 1.23837218 -0.87855682 -263.69406847 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00456049 0.00211230 Space S -0.17728083 0.07144437 Space P -0.69671550 0.16481552 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 7.5% 6.6% P 0.1% 80.9% 0.2% Initialization: 1.4% Other: 0.8% Total CPU: 867.4 seconds ===================================== gnormi= 1.00211230 gnorms= 0.07144437 gnormp= 0.16481552 gnorm= 1.23837218 ecorri= -0.00456049 ecorrs= -0.17728083 ecorrp= -0.69671550 ecorr= -0.95006847 Reference coefficients greater than 0.0500000 ============================================= 2222222022022222200 0.9222639 222222202/\22222/\0 -0.1503635 2222222020022222220 -0.1412906 2222222022222222000 -0.1311312 2222222022022222/\0 -0.1278659 222222202/\22222200 -0.0968013 22222220/\0222222/\ -0.0873444 22222220/2/22222\0\ 0.0758206 22222220/2\22222/0\ 0.0708523 22222220/2\22222/\0 0.0662381 2222222002022222220 -0.0618614 22222220200222222/\ 0.0605185 22222220/\022222220 -0.0593284 22222220/2\22222200 0.0591078 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 0.00211230 -0.00456049 0.94020525 Singles 0.07144437 -0.17728094 -0.38342193 Pairs 0.16481552 -0.69671555 -1.50685179 Total 1.23837218 -0.87855697 -0.95006847 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81551165 Nuclear energy 208.27029309 Kinetic energy 263.30050121 One electron energy -767.68332237 Two electron energy 295.64744916 Virial quotient -1.00176634 Correlation energy -0.95006847 !RSPT2 STATE 1.1 Energy -263.765580124382 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68663802 Dipole moment /Debye 0.00000000 0.00000000 -4.28672546 !RSPT expec <1.1|H|1.1> -263.596659111038 Correlation energy -0.96735144 !RSPT3 STATE 1.1 Energy -263.782863092650 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 4160.09 4096.40 12.99 50.55 0.02 REAL TIME * 4192.95 SEC DISK USED * 9.71 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: 731 conf 1314 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 151339 conf 878430 CSFs N-2 el internal: 71200 conf 664665 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 3 1 3 ) Number of external orbitals: 343 ( 111 59 114 59 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.59542472 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 878430 Number of internal configurations: 89729 Number of singly external configurations: 74361769 Number of doubly external configurations: 5382315 Total number of contracted configurations: 79833813 Total number of uncontracted configurations:10437548674 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.96D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50802823 Zeroth-order valence energy: -24.51255330 Zeroth-order total energy: -137.75028845 First-order energy: -124.84513628 Diagonal Coupling coefficients finished. Storage:51431183 words, CPU-Time: 3.42 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2447172 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 1.08946710 -0.02684013 -262.62226486 -0.02684013 -0.85545989 0.89D-01 0.15D+00 31.53 2 1 1 1.24850848 -0.94932507 -263.54474979 -0.92248494 -0.00268642 0.63D-03 0.23D-03 167.78 3 1 1 1.25527713 -0.95312143 -263.54854616 -0.00379637 -0.00121232 0.19D-04 0.14D-05 303.89 4 1 1 1.25567230 -0.95326850 -263.54869323 -0.00014707 -0.00006323 0.20D-05 0.73D-07 440.30 5 1 1 1.25573300 -0.95328808 -263.54871281 -0.00001958 -0.00002281 0.13D-06 0.55D-08 576.48 6 1 1 1.25574478 -0.95329172 -263.54871644 -0.00000363 -0.00000229 0.20D-07 0.58D-09 712.74 7 1 1 1.25574878 -0.95329292 -263.54871764 -0.00000120 -0.00000098 0.15D-08 0.64D-10 848.74 8 1 1 1.25574985 -0.95329324 -263.54871797 -0.00000032 -0.00000016 0.23D-09 0.72D-11 984.70 9 1 1 1.25575023 -0.95329336 -263.54871808 -0.00000012 -0.00000007 0.21D-10 0.83D-12 1120.46 Energies without level shift correction: 9 1 1 1.25575023 -0.87656829 -263.47199301 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00834502 0.00520556 Space S -0.21224574 0.09299989 Space P -0.65597753 0.15754478 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.5% 6.8% P 0.0% 82.4% 0.2% Initialization: 0.4% Other: 0.8% Total CPU: 1120.5 seconds ===================================== gnormi= 1.00520556 gnorms= 0.09299989 gnormp= 0.15754478 gnorm= 1.25575023 ecorri= -0.00834502 ecorrs= -0.21224574 ecorrp= -0.65597753 ecorr= -0.95329336 Reference coefficients greater than 0.0500000 ============================================= 2222222/2202222\200 0.9197960 222222/\2/0222222\0 -0.1293296 2222222/2002222\220 -0.1271396 2222222/2/\2222\/\0 -0.1117119 2222222/2222222\000 -0.1071067 2222222/2202222\/\0 0.1002194 222222/\/20222222\0 0.0952812 2222222/2/\2222\200 0.0811688 2222222/2202222\020 -0.0738517 2222222//\02222\2/\ -0.0693848 2222222/2\/2222\/\0 0.0684887 222222/\2/02222220\ -0.0607273 2222222//2/2222\\0\ 0.0583569 2222222//2\2222\/0\ 0.0548293 2222222/2202222\0/\ -0.0546503 2222222/2202222/\\0 -0.0501599 2222222/2002222\2/\ 0.0500628 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 0.00520556 -0.00834502 0.93514241 Singles 0.09299989 -0.21224571 -0.46164673 Pairs 0.15754478 -0.65597752 -1.42678905 Total 1.25575023 -0.87656824 -0.95329336 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.59542472 Nuclear energy 208.27029309 Kinetic energy 262.42528473 One electron energy -762.15270127 Two electron energy 290.33369010 Virial quotient -1.00428096 Correlation energy -0.95329336 !RSPT2 STATE 1.3 Energy -263.548718082014 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.11899632 Dipole moment /Debye 0.00000000 0.00000000 2.84401866 !RSPT expec <1.3|H|1.3> -263.357447598327 Correlation energy -0.95691042 !RSPT3 STATE 1.3 Energy -263.552335145105 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 8506.06 4345.98 4096.40 12.99 50.55 0.02 REAL TIME * 8565.77 SEC DISK USED * 9.71 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: 766 conf 1374 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 152824 conf 879825 CSFs N-2 el internal: 73707 conf 666367 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 3 1 3 ) Number of external orbitals: 343 ( 111 59 114 59 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81551165 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 879825 Number of internal configurations: 90159 Number of singly external configurations: 74486332 Number of doubly external configurations: 5382315 Total number of contracted configurations: 79958806 Total number of uncontracted configurations:10464266801 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.87D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50802823 Zeroth-order valence energy: -13.41762259 Zeroth-order total energy: -126.65535773 First-order energy: -136.16015392 Diagonal Coupling coefficients finished. Storage:51674343 words, CPU-Time: 3.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2457547 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 1.06888157 -0.02066447 -262.83617612 -0.02066447 -0.88611743 0.69D-01 0.17D+00 31.61 2 1 1 1.23934650 -0.94161444 -263.75712610 -0.92094997 0.00324612 0.38D-03 0.48D-03 167.57 3 1 1 1.23149491 -0.94134601 -263.75685766 0.00026844 -0.00135154 0.96D-05 0.31D-05 303.16 4 1 1 1.23190793 -0.94149387 -263.75700552 -0.00014786 0.00009294 0.21D-06 0.78D-07 438.61 5 1 1 1.23189054 -0.94148913 -263.75700079 0.00000473 -0.00001916 0.72D-08 0.16D-08 574.13 6 1 1 1.23189307 -0.94148990 -263.75700155 -0.00000077 0.00000209 0.26D-09 0.57D-10 710.06 7 1 1 1.23189294 -0.94148986 -263.75700151 0.00000004 -0.00000041 0.11D-10 0.19D-11 846.01 Energies without level shift correction: 7 1 1 1.23189294 -0.87192198 -263.68743363 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00442771 0.00197378 Space S -0.17203094 0.06594612 Space P -0.69546332 0.16397304 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 7.6% 6.7% P 0.0% 81.7% 0.2% Initialization: 0.6% Other: 0.8% Total CPU: 846.0 seconds ===================================== gnormi= 1.00197378 gnorms= 0.06594612 gnormp= 0.16397304 gnorm= 1.23189294 ecorri= -0.00442771 ecorrs= -0.17203094 ecorrp= -0.69546332 ecorr= -0.94148986 Reference coefficients greater than 0.0500000 ============================================= 2222222022022222200 0.9222639 222222202/\22222/\0 -0.1503635 2222222020022222220 -0.1412906 2222222022222222000 -0.1311312 2222222022022222/\0 -0.1278659 222222202/\22222200 -0.0968013 22222220/\0222222/\ -0.0873444 22222220/2/22222\0\ 0.0758206 22222220/2\22222/0\ 0.0708523 22222220/2\22222/\0 0.0662381 2222222002022222220 -0.0618614 22222220200222222/\ 0.0605185 22222220/\022222220 -0.0593284 22222220/2\22222200 0.0591078 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 0.00197378 -0.00442771 0.93192796 Singles 0.06594612 -0.17203098 -0.37151353 Pairs 0.16397304 -0.69546335 -1.50190429 Total 1.23189294 -0.87192204 -0.94148986 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81551165 Nuclear energy 208.27029309 Kinetic energy 263.35161036 One electron energy -767.82019759 Two electron energy 295.79290300 Virial quotient -1.00153935 Correlation energy -0.94148986 !RSPT2 STATE 1.1 Energy -263.757001511824 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71894136 Dipole moment /Debye 0.00000000 0.00000000 -4.36882697 !RSPT expec <1.1|H|1.1> -263.600402162930 Correlation energy -0.96690115 !RSPT3 STATE 1.1 Energy -263.782412803927 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 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 * 12574.24 4068.18 4345.98 4096.40 12.99 50.55 0.02 REAL TIME * 12656.98 SEC DISK USED * 9.71 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: 731 conf 1314 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 151339 conf 878430 CSFs N-2 el internal: 71200 conf 664665 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 9 ( 2 3 1 3 ) Number of external orbitals: 343 ( 111 59 114 59 ) 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: 19 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.59542472 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 878430 Number of internal configurations: 89729 Number of singly external configurations: 74361769 Number of doubly external configurations: 5382315 Total number of contracted configurations: 79833813 Total number of uncontracted configurations:10437548674 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.96D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50802823 Zeroth-order valence energy: -17.39474204 Zeroth-order total energy: -130.63247718 First-order energy: -131.96294754 Diagonal Coupling coefficients finished. Storage:51431183 words, CPU-Time: 3.42 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2447172 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 1.07821218 -0.02346365 -262.61888838 -0.02346365 -0.84240936 0.78D-01 0.15D+00 31.49 2 1 1 1.23371543 -0.93115130 -263.52657603 -0.90768765 -0.00263359 0.34D-03 0.21D-03 167.31 3 1 1 1.23983906 -0.93448499 -263.52990972 -0.00333369 -0.00099929 0.64D-05 0.83D-06 303.07 4 1 1 1.24013793 -0.93459062 -263.53001534 -0.00010563 -0.00005269 0.15D-06 0.20D-07 438.87 5 1 1 1.24016224 -0.93459827 -263.53002299 -0.00000765 -0.00001331 0.56D-08 0.41D-09 574.77 6 1 1 1.24016498 -0.93459909 -263.53002382 -0.00000082 -0.00000118 0.22D-09 0.18D-10 710.30 7 1 1 1.24016551 -0.93459925 -263.53002397 -0.00000015 -0.00000029 0.10D-10 0.63D-12 846.29 Energies without level shift correction: 7 1 1 1.24016551 -0.86254960 -263.45797432 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00766588 0.00417189 Space S -0.20239116 0.08106696 Space P -0.65249255 0.15492665 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 7.6% 6.7% P 0.0% 81.7% 0.2% Initialization: 0.6% Other: 0.8% Total CPU: 846.3 seconds ===================================== gnormi= 1.00417189 gnorms= 0.08106696 gnormp= 0.15492665 gnorm= 1.24016551 ecorri= -0.00766588 ecorrs= -0.20239116 ecorrp= -0.65249255 ecorr= -0.93459925 Reference coefficients greater than 0.0500000 ============================================= 2222222/2202222\200 0.9197960 222222/\2/0222222\0 -0.1293296 2222222/2002222\220 -0.1271396 2222222/2/\2222\/\0 -0.1117119 2222222/2222222\000 -0.1071067 2222222/2202222\/\0 0.1002194 222222/\/20222222\0 0.0952812 2222222/2/\2222\200 0.0811688 2222222/2202222\020 -0.0738517 2222222//\02222\2/\ -0.0693848 2222222/2\/2222\/\0 0.0684887 222222/\2/02222220\ -0.0607273 2222222//2/2222\\0\ 0.0583569 2222222//2\2222\/0\ 0.0548293 2222222/2202222\0/\ -0.0546503 2222222/2202222/\\0 -0.0501599 2222222/2002222\2/\ 0.0500628 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 0.00417189 -0.00766588 0.91798674 Singles 0.08106696 -0.20239112 -0.43859416 Pairs 0.15492665 -0.65249253 -1.41399183 Total 1.24016551 -0.86254953 -0.93459925 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.59542472 Nuclear energy 208.27029309 Kinetic energy 262.36026723 One electron energy -762.03765553 Two electron energy 290.23733847 Virial quotient -1.00445859 Correlation energy -0.93459925 !RSPT2 STATE 1.3 Energy -263.530023971843 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.10056162 Dipole moment /Debye 0.00000000 0.00000000 2.79716540 !RSPT expec <1.3|H|1.3> -263.366412480526 Correlation energy -0.95615244 !RSPT3 STATE 1.3 Energy -263.551577163207 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2961.39 500 700 610 900 950 970 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 20.41 500 610 700 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 * 16643.91 4069.66 4068.18 4345.98 4096.40 12.99 50.55 0.02 REAL TIME * 16748.14 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.551577163207 RS3 RS3 RS3 RS3 MULTI -263.55157716 -263.78241280 -263.55233515 -263.78286309 -262.59542472 ********************************************************************************************************************************** Molpro calculation terminated