Working directory : /state/partition1/1196249/molpro.YiQZUT6NMK/ Global scratch directory : /state/partition1/1196249/molpro.YiQZUT6NMK/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196249/molpro.YiQZUT6NMK/ 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= 0.00 sec ***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1A2 calculation memory,2000,m file,2,pyrid_sa2cas8_avtz_a2.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,10,3,8,3 closed,9,0,7,0 wf,42,1,0 wf,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} Commands initialized (810), CPU time= 0.01 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 * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1A2 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 18:46:08 ********************************************************************************************************************************** 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 pyrid_sa2cas8_avtz_a2.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) = -1.71822432 -0.62534705 _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) = -262.81705081 -262.63948283 _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) = 11.97803909 11.97803909 _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 = -0.00000000 _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 * 0.12 0.01 REAL TIME * 0.18 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: 10.97 SEC, REAL TIME: 14.57 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.27 SEC, REAL TIME: 8.27 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 * 49.57 49.44 0.01 REAL TIME * 58.00 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: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 320 (788 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 280 (780 determinants, 3136 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 3970 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 13 47 0 -262.72826682 -262.72826682 -0.00000000 0.00002324 0.00000000 0.00000001 0.45E-08 6.77 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08) Final energy: -262.72826682 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99939 2.1 2.00000 0.00000 3 1 s 0.99952 3.1 2.00000 0.00000 1 1 s 0.99986 4.1 2.00000 0.00000 3 2 s 0.35608 5 2 s 0.78949 5.1 2.00000 0.00000 1 2 s 0.79547 3 2 s 0.32474 5 2 s -0.28301 6.1 2.00000 0.00000 1 2 s -0.32411 1 1 py 0.25301 3 2 s 0.58974 5 1 py 0.49291 7 1 s 0.37414 7.1 2.00000 0.00000 1 1 pz 0.62708 3 1 pz -0.33267 3 1 py -0.32056 7 1 s -0.28094 9 1 s -0.56337 9 3 s 0.25486 8.1 2.00000 0.00000 1 1 py -0.55405 3 1 pz 0.43806 3 1 py -0.26234 5 1 py 0.52955 7 1 s -0.31623 9.1 2.00000 0.00000 1 1 py 0.67770 3 1 py -0.47988 5 1 py 0.26192 7 1 s -0.58288 7 3 s 0.31203 9 1 s 0.41396 10.1 1.00000 0.00000 5 2 s 0.30992 5 1 pz 0.72795 5 1 py 0.40669 1.2 1.00000 0.00000 1 1 px 0.46087 3 1 px 0.43120 5 1 px 0.50788 2.2 1.00000 0.00000 1 1 px 0.60805 5 1 px -0.61852 3.2 1.00000 0.00000 1 1 px -0.39460 3 1 px 0.84556 5 1 px -0.40200 1.3 2.00000 0.00000 5 1 s 0.99899 2.3 2.00000 0.00000 3 1 s 1.00019 3.3 2.00000 0.00000 1 1 s 0.99970 4.3 2.00000 0.00000 3 2 s 0.66502 5 2 s 0.58581 7 3 s -0.41087 9 3 s 0.31549 5.3 2.00000 0.00000 1 2 s -0.59463 1 1 py -0.28884 3 1 pz 0.46479 5 2 s 0.41631 9 1 s -0.34603 6.3 2.00000 0.00000 1 2 s -0.34176 3 2 s 0.31677 3 4 s 0.31286 3 1 py 0.49267 5 2 s -0.29481 7 1 s 0.67382 9 1 s -0.46495 7.3 2.00000 0.00000 1 4 s -0.30279 1 5 s -0.25087 1 1 pz 0.60593 3 1 py -0.45931 3 1 pz -0.33071 7 1 s -0.38157 9 1 s -0.60294 9 3 s 0.38095 8.3 1.00000 0.00000 1 5 s 0.35767 3 5 s -0.35542 3 1 pz -0.36834 5 2 s 0.46353 5 5 s 0.48431 5 1 pz 0.81253 9 3 s -0.35177 1.4 1.00000 0.00000 1 1 px 0.25911 3 1 px 0.67645 5 1 px 0.50689 2.4 1.00000 0.00000 1 1 px -0.55155 3 1 px -0.37588 5 1 px 0.91807 3.4 1.00000 0.00000 1 1 px 1.01243 3 1 px -0.70234 5 1 px 0.45806 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.92128456 2 200 2 220 -0.14468136 2 222 2 000 -0.14205578 2 220 2 ba0 0.09920271 2 220 2 ab0 -0.09920271 2 2ab 2 ba0 0.09368542 2 2ba 2 ab0 0.09368542 2 2ba 2 ba0 -0.07072609 2 2ab 2 ab0 -0.07072609 2 ab0 2 2ba 0.05608769 2 ba0 2 2ab 0.05608769 2 a2b 2 b0a -0.05558175 2 b2a 2 a0b -0.05558175 Energy: -262.81705081 CI Coefficients of symmetry 4 ============================= 2 22b a 200 -0.62049870 2 22a b 200 0.62049870 a 220 2 2b0 -0.13293942 b 220 2 2a0 0.13293942 2 22b a ba0 0.12081833 2 22a b ab0 0.12081833 2 22b b aa0 -0.10465305 2 22a a bb0 -0.10465305 2 22a b 020 -0.08555714 2 22b a 020 0.08555714 b 2aa 2 2b0 -0.07368367 a 2bb 2 2a0 -0.07368367 b 2ba 2 2a0 0.06503942 a 2ab 2 2b0 0.06503942 2 20b a 220 0.06151089 2 20a b 220 -0.06151089 2 2a0 b 2ba -0.06080595 2 2b0 a 2ab -0.06080595 2 b22 a 200 -0.05407867 2 a22 b 200 0.05407867 2 22a a b0b -0.05175842 2 22b b a0a -0.05175842 2 2a2 b 200 -0.05112479 2 2b2 a 200 0.05112479 Energy: -262.63948283 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.817050811693 Nuclear energy 208.27029309 Kinetic energy 262.59847783 One electron energy -767.68731581 Two electron energy 296.59997191 Virial ratio 2.00083235 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.71822432 Dipole moment /Debye 0.00000000 0.00000000 -4.36700457 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.639482834933 Nuclear energy 208.27029309 Kinetic energy 262.42078897 One electron energy -767.42807127 Two electron energy 296.51829535 Virial ratio 2.00083337 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.62534704 Dipole moment /Debye 0.00000000 0.00000000 -1.58936954 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> -1.718224321985 au = -4.367004572271 Debye !MCSCF expec <1.4|DMZ|1.4> -0.625347042327 au = -1.589369535837 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62617 5 1 s 0.99939 2.1 2.00000 -11.26329 3 1 s 0.99952 3.1 2.00000 -11.24975 1 1 s 0.99986 4.1 2.00000 -1.34882 3 2 s 0.35608 5 2 s 0.78949 5.1 2.00000 -1.09854 1 2 s 0.79547 3 2 s 0.32474 5 2 s -0.28301 6.1 2.00000 -0.87697 1 2 s -0.32411 1 1 py 0.25301 3 2 s 0.58974 5 1 py 0.49291 7 1 s 0.37414 7.1 2.00000 -0.70388 1 1 pz 0.62708 3 1 pz -0.33267 3 1 py -0.32056 7 1 s -0.28094 9 1 s -0.56337 9 3 s 0.25486 8.1 2.00000 -0.68529 1 1 py -0.55405 3 1 pz 0.43806 3 1 py -0.26234 5 1 py 0.52955 7 1 s -0.31623 9.1 2.00000 -0.54278 1 1 py 0.67770 3 1 py -0.47988 5 1 py 0.26192 7 1 s -0.58288 7 3 s 0.31203 9 1 s 0.41396 10.1 1.95948 -0.53741 5 2 s 0.30992 5 1 pz 0.72795 5 1 py 0.40669 1.2 1.94782 -0.57886 1 1 px 0.27717 3 1 px 0.40907 5 1 px 0.65732 2.2 1.89964 -0.39733 1 1 px 0.70343 5 1 px -0.46363 3.2 0.53341 0.05482 1 1 px -0.40768 3 1 px 0.84272 5 1 px -0.39381 1.3 2.00000 -15.62536 5 1 s 0.99899 2.3 2.00000 -11.26331 3 1 s 1.00019 3.3 2.00000 -11.24840 1 1 s 0.99970 4.3 2.00000 -1.11325 3 2 s 0.66502 5 2 s 0.58581 7 3 s -0.41087 9 3 s 0.31549 5.3 2.00000 -0.89041 1 2 s -0.59463 1 1 py -0.28884 3 1 pz 0.46479 5 2 s 0.41631 9 1 s -0.34603 6.3 2.00000 -0.65457 1 2 s -0.34176 3 2 s 0.31677 3 4 s 0.31286 3 1 py 0.49267 5 2 s -0.29481 7 1 s 0.67382 9 1 s -0.46495 7.3 2.00000 -0.58370 1 4 s -0.30279 1 5 s -0.25087 1 1 pz 0.60593 3 1 py -0.45931 3 1 pz -0.33071 7 1 s -0.38157 9 1 s -0.60294 9 3 s 0.38095 8.3 1.53694 -0.34047 1 5 s 0.35767 3 5 s -0.35542 3 1 pz -0.36834 5 2 s 0.46353 5 5 s 0.48431 5 1 pz 0.81253 9 3 s -0.35177 1.4 1.87714 -0.37763 1 1 px 0.25974 3 1 px 0.68122 5 1 px 0.49911 2.4 0.18332 0.08678 1 1 px -0.73003 5 1 px 0.81899 3.4 0.06225 0.35711 1 1 px 0.89216 3 1 px -0.75740 5 1 px 0.62431 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 ============================= 2 220 2 200 0.92100335 2 222 2 000 -0.14205576 2 200 2 220 -0.13683957 2 220 2 ba0 0.09469262 2 220 2 ab0 -0.09469262 2 2ab 2 ba0 0.08612382 2 2ba 2 ab0 0.08612382 2 2ba 2 ba0 -0.06952928 2 2ab 2 ab0 -0.06952928 2 020 2 220 -0.06478950 2 a2b 2 b0a -0.05626916 2 b2a 2 a0b -0.05626916 2 2ab 2 200 -0.05284124 2 2ba 2 200 0.05284124 2 ab0 2 2ba 0.05171295 2 ba0 2 2ab 0.05171295 Energy: -262.81705081 CI Coefficients of symmetry 4 ============================= 2 22b a 200 -0.62002426 2 22a b 200 0.62002426 a 220 2 2b0 -0.12401547 b 220 2 2a0 0.12401547 2 22b a ba0 0.11772828 2 22a b ab0 0.11772828 2 22b b aa0 -0.09308082 2 22a a bb0 -0.09308082 2 20a b 220 -0.07291818 2 20b a 220 0.07291818 2 22a b 020 -0.07264189 2 22b a 020 0.07264189 2 22a a b0b -0.07030647 2 22b b a0a -0.07030647 2 b22 a 200 -0.06632423 2 a22 b 200 0.06632423 2 2a0 b 220 -0.06228629 2 2b0 a 220 0.06228629 2 2a0 b 2ba -0.06211244 2 2b0 a 2ab -0.06211244 b 2aa 2 2b0 -0.05985566 a 2bb 2 2a0 -0.05985566 b 220 2 20a 0.05344686 a 220 2 20b -0.05344686 2 22b a b0a 0.05076205 2 22a b a0b 0.05076205 b 2ba 2 2a0 0.05069657 a 2ab 2 2b0 0.05069657 Energy: -262.63948283 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 * 61.59 12.02 49.44 0.01 REAL TIME * 71.04 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: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.74 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81705081 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50666188 Zeroth-order valence energy: -21.48370747 Zeroth-order total energy: -134.72007627 First-order energy: -128.09697455 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.32 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06767641 -0.02030292 -262.83735374 -0.02030292 -0.87624052 0.68D-01 0.17D+00 9.81 2 1 1 1.23839077 -0.94781773 -263.76486854 -0.92751481 0.00106554 0.22D-03 0.16D-03 31.48 3 1 1 1.23778774 -0.94852757 -263.76557838 -0.00070984 -0.00068174 0.33D-05 0.45D-06 53.48 4 1 1 1.23789468 -0.94856638 -263.76561719 -0.00003880 0.00001065 0.48D-07 0.10D-07 75.91 5 1 1 1.23789456 -0.94856643 -263.76561725 -0.00000006 -0.00000558 0.11D-08 0.11D-09 99.03 Energies without level shift correction: 5 1 1 1.23789456 -0.87719806 -263.69424888 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00416629 0.00189346 Space S -0.16594509 0.06674968 Space P -0.70708669 0.16925142 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.2% 4.6% P 0.2% 78.4% 0.8% Initialization: 7.3% Other: 1.0% Total CPU: 99.0 seconds ===================================== gnormi= 1.00189346 gnorms= 0.06674968 gnormp= 0.16925142 gnorm= 1.23789456 ecorri= -0.00416629 ecorrs= -0.16594509 ecorrp= -0.70708669 ecorr= -0.94856643 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9210034 22222222/\22222/\0 -0.1556530 222222222222222000 -0.1420564 222222220022222220 -0.1368399 222222222022222/\0 -0.1339152 2222222/\0222222/\ -0.0847081 22222222/\22222200 -0.0747289 2222222/2/22222\0\ 0.0729268 2222222/2\22222/0\ 0.0704340 2222222/2\22222200 0.0683653 2222222/2\22222/\0 0.0672125 222222202022222220 -0.0647894 2222222/\022222220 -0.0632751 2222222200222222/\ 0.0630231 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 0.00189346 -0.00416628 0.93955614 Singles 0.06674968 -0.16594524 -0.35889275 Pairs 0.16925142 -0.70708674 -1.52922983 Total 1.23789456 -0.87719825 -0.94856643 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81705081 Nuclear energy 208.27029309 Kinetic energy 263.11849647 One electron energy -767.23178943 Two electron energy 295.19587910 Virial quotient -1.00245943 Correlation energy -0.94856643 !RSPT2 STATE 1.1 Energy -263.765617245083 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.61048271 Dipole moment /Debye 0.00000000 0.00000000 -4.09317066 !RSPT expec <1.1|H|1.1> -263.597391117519 Correlation energy -0.96597970 !RSPT3 STATE 1.1 Energy -263.783030507626 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 * 487.14 425.55 12.02 49.44 0.01 REAL TIME * 501.44 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63948283 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50666188 Zeroth-order valence energy: -20.85158418 Zeroth-order total energy: -134.08795297 First-order energy: -128.55152986 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08654479 -0.02596344 -262.66544627 -0.02596344 -0.90090659 0.87D-01 0.17D+00 3.30 2 1 1 1.26220195 -0.98284619 -263.62232903 -0.95688276 0.00107598 0.39D-03 0.16D-03 25.18 3 1 1 1.26220666 -0.98391183 -263.62339467 -0.00106564 -0.00083792 0.73D-05 0.61D-06 46.75 4 1 1 1.26231242 -0.98395370 -263.62343654 -0.00004187 0.00001121 0.18D-06 0.17D-07 68.25 5 1 1 1.26232272 -0.98395698 -263.62343981 -0.00000327 -0.00000900 0.96D-08 0.41D-09 90.74 6 1 1 1.26232307 -0.98395709 -263.62343992 -0.00000011 0.00000025 0.44D-09 0.20D-10 113.96 7 1 1 1.26232346 -0.98395720 -263.62344004 -0.00000012 -0.00000018 0.35D-10 0.12D-11 137.32 Energies without level shift correction: 7 1 1 1.26232346 -0.90526017 -263.54474300 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00641186 0.00444788 Space S -0.19161662 0.08566888 Space P -0.70723169 0.17220670 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.2% 4.9% P 0.1% 85.2% 0.8% Initialization: 0.5% Other: 1.0% Total CPU: 137.3 seconds ===================================== gnormi= 1.00444788 gnorms= 0.08566888 gnormp= 0.17220670 gnorm= 1.26232346 ecorri= -0.00641186 ecorrs= -0.19161662 ecorrp= -0.70723169 ecorr= -0.98395720 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222\200 0.8768465 222222/220222222\0 -0.1753855 222222222/2222/\\0 -0.1612208 222222222/2222\/\0 0.1423753 222222222/2222/\0\ -0.1217741 222222220/2222\220 -0.1031219 222222222/2222\020 -0.1027305 2222222/222222\200 0.0937965 22222222/02222\220 -0.0880870 222222/2/\222222\0 0.0878087 22222222/02222\2/\ 0.0868655 222222//2\222222\0 -0.0823197 222222/2202222220\ -0.0755853 222222222/2222\0/\ -0.0738950 2222222/\/2222\2/\ -0.0702715 22222222/22222\/\0 0.0697737 222222/2\/222222\0 0.0690154 22222222/02222/2\\ 0.0647078 222222220/2222\2/\ 0.0628421 222222//2\22222\20 0.0535750 222222/2/\2222220\ 0.0514030 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00444788 -0.00641186 0.97001868 Singles 0.08566888 -0.19161663 -0.41654888 Pairs 0.17220670 -0.70723168 -1.53742700 Total 1.26232346 -0.90526016 -0.98395720 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63948283 Nuclear energy 208.27029309 Kinetic energy 263.04206181 One electron energy -766.94217116 Two electron energy 295.04843804 Virial quotient -1.00221021 Correlation energy -0.98395720 !RSPT2 STATE 1.4 Energy -263.623440038059 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.72176999 Dipole moment /Debye 0.00000000 0.00000000 -1.83443616 !RSPT expec <1.4|H|1.4> -263.415090489921 Correlation energy -0.97906775 !RSPT3 STATE 1.4 Energy -263.618550584451 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 * 944.68 457.54 425.55 12.02 49.44 0.01 REAL TIME * 963.79 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: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81705081 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50666188 Zeroth-order valence energy: -14.11937699 Zeroth-order total energy: -127.35574578 First-order energy: -135.46130503 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.38 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06279801 -0.01883940 -262.83589021 -0.01883940 -0.86993354 0.63D-01 0.17D+00 3.74 2 1 1 1.23281505 -0.94012185 -263.75717266 -0.92128245 0.00083512 0.16D-03 0.15D-03 28.66 3 1 1 1.23220482 -0.94074464 -263.75779545 -0.00062279 -0.00061198 0.22D-05 0.34D-06 53.51 4 1 1 1.23230511 -0.94077993 -263.75783075 -0.00003530 0.00000550 0.21D-07 0.68D-08 78.07 5 1 1 1.23230479 -0.94077990 -263.75783071 0.00000004 -0.00000435 0.40D-09 0.55D-10 102.77 Energies without level shift correction: 5 1 1 1.23230479 -0.87108846 -263.68813927 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00404913 0.00177545 Space S -0.16141689 0.06227666 Space P -0.70562244 0.16825268 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 6.1% 4.6% P 0.3% 84.6% 0.7% Initialization: 0.8% Other: 1.0% Total CPU: 102.8 seconds ===================================== gnormi= 1.00177545 gnorms= 0.06227666 gnormp= 0.16825268 gnorm= 1.23230479 ecorri= -0.00404913 ecorrs= -0.16141689 ecorrp= -0.70562244 ecorr= -0.94077990 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9210034 22222222/\22222/\0 -0.1556530 222222222222222000 -0.1420564 222222220022222220 -0.1368399 222222222022222/\0 -0.1339152 2222222/\0222222/\ -0.0847081 22222222/\22222200 -0.0747289 2222222/2/22222\0\ 0.0729268 2222222/2\22222/0\ 0.0704340 2222222/2\22222200 0.0683653 2222222/2\22222/\0 0.0672125 222222202022222220 -0.0647894 2222222/\022222220 -0.0632751 2222222200222222/\ 0.0630231 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 0.00177545 -0.00404912 0.93203380 Singles 0.06227666 -0.16141694 -0.34866215 Pairs 0.16825268 -0.70562245 -1.52415155 Total 1.23230479 -0.87108852 -0.94077990 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81705081 Nuclear energy 208.27029309 Kinetic energy 263.12261599 One electron energy -767.24330368 Two electron energy 295.21517988 Virial quotient -1.00241414 Correlation energy -0.94077990 !RSPT2 STATE 1.1 Energy -263.757830709102 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62884417 Dipole moment /Debye 0.00000000 0.00000000 -4.13983776 !RSPT expec <1.1|H|1.1> -263.600644364857 Correlation energy -0.96562653 !RSPT3 STATE 1.1 Energy -263.782677344768 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 * 1377.48 432.80 457.54 425.55 12.02 49.44 0.01 REAL TIME * 1400.62 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: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 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 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63948283 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.53D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50666188 Zeroth-order valence energy: -13.75481691 Zeroth-order total energy: -126.99118570 First-order energy: -135.64829713 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07254724 -0.02176417 -262.66124701 -0.02176417 -0.88354131 0.73D-01 0.17D+00 3.69 2 1 1 1.24429588 -0.95986669 -263.59934952 -0.93810252 0.00072467 0.23D-03 0.13D-03 26.46 3 1 1 1.24401596 -0.96062897 -263.60011181 -0.00076228 -0.00065774 0.27D-05 0.32D-06 49.06 4 1 1 1.24411309 -0.96066402 -263.60014685 -0.00003504 0.00000298 0.31D-07 0.64D-08 70.73 5 1 1 1.24411545 -0.96066479 -263.60014763 -0.00000078 -0.00000511 0.59D-09 0.51D-10 92.39 6 1 1 1.24411600 -0.96066496 -263.60014779 -0.00000016 0.00000001 0.12D-10 0.13D-11 116.26 Energies without level shift correction: 6 1 1 1.24411600 -0.88743016 -263.52691299 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00557648 0.00315643 Space S -0.17977097 0.07217733 Space P -0.70208270 0.16878224 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.3% 4.9% P 0.2% 84.6% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 116.3 seconds ===================================== gnormi= 1.00315643 gnorms= 0.07217733 gnormp= 0.16878224 gnorm= 1.24411600 ecorri= -0.00557648 ecorrs= -0.17977097 ecorrp= -0.70208270 ecorr= -0.96066496 Reference coefficients greater than 0.0500000 ============================================= 222222222/2222\200 0.8768465 222222/220222222\0 -0.1753855 222222222/2222/\\0 -0.1612208 222222222/2222\/\0 0.1423753 222222222/2222/\0\ -0.1217741 222222220/2222\220 -0.1031219 222222222/2222\020 -0.1027305 2222222/222222\200 0.0937965 22222222/02222\220 -0.0880870 222222/2/\222222\0 0.0878087 22222222/02222\2/\ 0.0868655 222222//2\222222\0 -0.0823197 222222/2202222220\ -0.0755853 222222222/2222\0/\ -0.0738950 2222222/\/2222\2/\ -0.0702715 22222222/22222\/\0 0.0697737 222222/2\/222222\0 0.0690154 22222222/02222/2\\ 0.0647078 222222220/2222\2/\ 0.0628421 222222//2\22222\20 0.0535750 222222/2/\2222220\ 0.0514030 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00315643 -0.00557648 0.94859151 Singles 0.07217733 -0.17977092 -0.38921294 Pairs 0.16878224 -0.70208268 -1.52004353 Total 1.24411600 -0.88743008 -0.96066496 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63948283 Nuclear energy 208.27029309 Kinetic energy 263.03170084 One electron energy -766.97871281 Two electron energy 295.10827194 Virial quotient -1.00216113 Correlation energy -0.96066496 !RSPT2 STATE 1.4 Energy -263.600147792820 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.70316275 Dipole moment /Debye 0.00000000 0.00000000 -1.78714438 !RSPT expec <1.4|H|1.4> -263.425609855726 Correlation energy -0.97803319 !RSPT3 STATE 1.4 Energy -263.617516022504 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 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 * 1816.92 439.44 432.80 457.54 425.55 12.02 49.44 0.01 REAL TIME * 1844.38 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.617516022504 RS3 RS3 RS3 RS3 MULTI -263.61751602 -263.78267734 -263.61855058 -263.78303051 -262.63948283 ********************************************************************************************************************************** Molpro calculation terminated