Working directory : /state/partition1/1195107/molpro.uhLyPf1zg2/ Global scratch directory : /state/partition1/1195107/molpro.uhLyPf1zg2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195107/molpro.uhLyPf1zg2/ id : irsamc Nodes nprocs compute-14-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation memory,2000,m file,2,pyrr_sa2cas6_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.11924634 0.62676569 C 0.00000000 -2.11924634 0.62676569 C 0.00000000 1.34568862 -1.85506908 C 0.00000000 -1.34568862 -1.85506908 N 0.00000000 0.00000000 2.10934391 H 0.00000000 0.00000000 4.00257355 H 0.00000000 3.97648410 1.44830201 H 0.00000000 -3.97648410 1.44830201 H 0.00000000 2.56726559 -3.47837232 H 0.00000000 -2.56726559 -3.47837232} BASIS=AVTZ INT {MULTI occ,10,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 22:54:42 ********************************************************************************************************************************** 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 pyrr_sa2cas6_avtz_a2.wfu assigned. Implementation=df Size= 20.24 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 = 36.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.88380329 -3.64906853 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.77875663 _HOMO = 1.40000000 _EHOMO = -0.29290281 _LUMO = 10.10000000 _ELUMO = 0.17903199 _ENERGY(1:2) = -208.92708614 -208.76211339 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.27557595 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRROLE/molpro.xml _PGROUP = C2v _TIME = 16:43:33 _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) = 1.64397964 1.64397964 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.03180038 -0.03180038 _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 20.24 500 610 700 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 * 0.17 SEC DISK USED * 31.72 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 2.119246340 0.626765690 2 C 6.00 0.000000000 -2.119246340 0.626765690 3 C 6.00 0.000000000 1.345688620 -1.855069080 4 C 6.00 0.000000000 -1.345688620 -1.855069080 5 N 7.00 0.000000000 0.000000000 2.109343910 6 H 1.00 0.000000000 0.000000000 4.002573550 7 H 1.00 0.000000000 3.976484100 1.448302010 8 H 1.00 0.000000000 -3.976484100 1.448302010 9 H 1.00 0.000000000 2.567265590 -3.478372320 10 H 1.00 0.000000000 -2.567265590 -3.478372320 Bond lengths in Bohr (Angstrom) 1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135 ( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255) 2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640 ( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981) Bond angles 1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147 2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997 3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374 4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 470 NUMBER OF SYMMETRY AOS: 415 NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.27557595 Eigenvalues of metric 1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03 2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01 3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03 4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2605.711 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.71 SEC, REAL TIME: 11.55 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.04 SEC, REAL TIME: 6.55 SEC FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2236.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.35 37.22 0.01 REAL TIME * 44.04 SEC DISK USED * 7.54 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 36 (96 determinants, 400 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: 2020 ( 9 closed/active, 1620 closed/virtual, 0 active/active, 391 active/virtual ) Total number of variables: 2220 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 8 8 0 -208.84459977 -208.84459977 0.00000000 0.00000014 0.00000000 0.00000000 0.67E-06 4.86 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11) Final energy: -208.84459977 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99934 2.1 2.00000 0.00000 1 1 s 1.00056 3.1 2.00000 0.00000 3 1 s 1.00070 4.1 2.00000 0.00000 1 2 s 0.48881 3 2 s 0.25917 3 4 s -0.42291 5 2 s 0.69226 5.1 2.00000 0.00000 1 1 pz -0.29858 3 2 s 0.72938 5 2 s -0.42573 6 1 s -0.28582 6.1 2.00000 0.00000 1 2 s 0.43874 3 2 s -0.39847 3 1 pz 0.34073 5 1 pz -0.45508 6 1 s -0.50541 9 1 s -0.34833 7.1 2.00000 0.00000 1 2 s 0.37478 1 1 py 0.53317 3 1 py 0.30123 5 1 pz 0.29417 7 1 s 0.62828 7 3 s -0.28541 8.1 2.00000 0.00000 1 1 pz -0.44675 3 1 pz 0.57513 5 1 pz 0.45272 6 1 s 0.43459 9 1 s -0.52640 9.1 2.00000 0.00000 1 1 pz -0.39253 3 1 py 0.80345 7 1 s -0.41523 9 1 s 0.38315 10.1 1.00000 0.00000 1 4 s -0.47944 1 5 s -0.45418 1 3 pz -0.28017 1 3 py -0.29198 1 4 pz -0.33981 3 4 s -0.46222 3 5 s -0.97625 5 5 s 0.26835 6 4 s 1.20261 7 3 s 0.77318 7 4 s 0.66798 9 3 s 0.39657 1.2 1.00000 0.00000 1 1 px 0.47755 5 1 px 0.64597 2.2 1.00000 0.00000 3 1 px 0.73391 5 1 px -0.44246 3.2 1.00000 0.00000 1 1 px 0.91357 3 1 px -0.46814 5 1 px -0.66297 1.3 2.00000 0.00000 1 1 s 1.00084 2.3 2.00000 0.00000 3 1 s 1.00030 3.3 2.00000 0.00000 1 2 s 0.78819 3 2 s 0.40786 5 1 py 0.29693 7 1 s 0.31059 7 3 s -0.26346 4.3 2.00000 0.00000 1 4 s 0.39779 1 1 pz 0.48501 3 2 s -0.57214 3 1 py -0.26196 5 1 py 0.39881 9 1 s -0.44539 9 3 s 0.32400 5.3 2.00000 0.00000 1 4 s 0.25796 1 1 py 0.69353 5 1 py -0.46708 7 1 s 0.70314 7 3 s -0.44693 6.3 2.00000 0.00000 1 1 pz -0.50962 3 4 s -0.30877 3 5 s -0.34087 3 1 pz 0.64943 9 1 s -0.67560 9 3 s 0.37683 1.4 1.00000 0.00000 1 1 px 0.77253 3 1 px 0.44139 2.4 1.00000 0.00000 1 1 px -0.62896 3 1 px 1.07117 CI Coefficients of symmetry 1 ============================= 0 220 20 0.96488987 0 222 00 -0.12796423 0 200 22 -0.08909490 0 2ab ba -0.07642002 0 2ba ab -0.07642002 0 220 02 -0.07103601 0 202 20 -0.05764401 0 2ab ab 0.05294607 0 2ba ba 0.05294607 0 022 20 -0.05215204 Energy: -208.92708615 CI Coefficients of symmetry 4 ============================= b 220 a0 0.67499828 a 220 b0 -0.67499828 b 200 2a 0.09330786 a 200 2b -0.09330786 a b2b a0 0.08256378 b a2a b0 0.08256378 b 200 a2 -0.07598136 a 200 b2 0.07598136 a a2b b0 -0.05661575 b b2a a0 -0.05661575 b 022 a0 -0.05611934 a 022 b0 0.05611934 Energy: -208.76211338 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.927086150087 Nuclear energy 161.27557595 Kinetic energy 209.21235974 One electron energy -602.54294120 Two electron energy 232.34027910 Virial ratio 1.99863644 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.88380293 Dipole moment /Debye 0.00000000 0.00000000 2.24625585 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -208.762113380575 Nuclear energy 161.27557595 Kinetic energy 208.13024935 One electron energy -596.00116928 Two electron energy 225.96347995 Virial ratio 2.00303591 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.64906800 Dipole moment /Debye 0.00000000 0.00000000 -9.27439825 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> 0.883802928003 au = 2.246255845754 Debye !MCSCF expec <1.4|DMZ|1.4> -3.649067999967 au = -9.274398247357 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65141 5 1 s 0.99934 2.1 2.00000 -11.30818 1 1 s 1.00056 3.1 2.00000 -11.25849 3 1 s 1.00070 4.1 2.00000 -1.34325 1 2 s 0.48881 3 2 s 0.25917 3 4 s -0.42291 5 2 s 0.69226 5.1 2.00000 -1.09162 1 1 pz -0.29858 3 2 s 0.72938 5 2 s -0.42573 6 1 s -0.28582 6.1 2.00000 -0.83707 1 2 s 0.43874 3 2 s -0.39847 3 1 pz 0.34073 5 1 pz -0.45508 6 1 s -0.50541 9 1 s -0.34833 7.1 2.00000 -0.78614 1 2 s 0.37478 1 1 py 0.53317 3 1 py 0.30123 5 1 pz 0.29417 7 1 s 0.62828 7 3 s -0.28541 8.1 2.00000 -0.63990 1 1 pz -0.44675 3 1 pz 0.57513 5 1 pz 0.45272 6 1 s 0.43459 9 1 s -0.52640 9.1 2.00000 -0.57746 1 1 pz -0.39253 3 1 py 0.80345 7 1 s -0.41523 9 1 s 0.38315 10.1 0.50000 0.00977 1 4 s -0.47944 1 5 s -0.45418 1 3 pz -0.28017 1 3 py -0.29198 1 4 pz -0.33981 3 4 s -0.46222 3 5 s -0.97625 5 5 s 0.26835 6 4 s 1.20261 7 3 s 0.77318 7 4 s 0.66798 9 3 s 0.39657 1.2 1.96649 -0.60082 1 1 px 0.47607 3 1 px 0.31306 5 1 px 0.59809 2.2 1.93151 -0.38173 3 1 px 0.69767 5 1 px -0.52203 3.2 0.07208 0.18892 1 1 px 0.91883 3 1 px -0.47209 5 1 px -0.64988 1.3 2.00000 -11.30821 1 1 s 1.00084 2.3 2.00000 -11.25743 3 1 s 1.00030 3.3 2.00000 -1.02908 1 2 s 0.78819 3 2 s 0.40786 5 1 py 0.29693 7 1 s 0.31059 7 3 s -0.26346 4.3 2.00000 -0.81797 1 4 s 0.39779 1 1 pz 0.48501 3 2 s -0.57214 3 1 py -0.26196 5 1 py 0.39881 9 1 s -0.44539 9 3 s 0.32400 5.3 2.00000 -0.63179 1 4 s 0.25796 1 1 py 0.69353 5 1 py -0.46708 7 1 s 0.70314 7 3 s -0.44693 6.3 2.00000 -0.59899 1 1 pz -0.50962 3 4 s -0.30877 3 5 s -0.34087 3 1 pz 0.64943 9 1 s -0.67560 9 3 s 0.37683 1.4 1.46910 -0.27501 1 1 px 0.76396 3 1 px 0.45582 2.4 0.06081 0.25221 1 1 px -0.63934 3 1 px 1.06511 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 ============================= 0 220 20 0.96639027 0 222 00 -0.12796423 0 200 22 -0.08193414 0 220 02 -0.07154574 0 2ab ba -0.07132925 0 2ba ab -0.07132925 0 202 20 -0.06317341 0 2ba ba 0.05304804 0 2ab ab 0.05304804 Energy: -208.92708615 CI Coefficients of symmetry 4 ============================= a 220 b0 -0.67321048 b 220 a0 0.67321048 a 200 2b -0.09075469 b 200 2a 0.09075469 a b2b a0 0.08009659 b a2a b0 0.08009659 b 200 a2 -0.06914880 a 200 b2 0.06914880 a a2b b0 -0.06095975 b b2a a0 -0.06095975 a 2ab b0 0.05136983 b 2ba a0 0.05136983 a 202 b0 0.05134653 b 202 a0 -0.05134653 Energy: -208.76211338 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 46.04 8.68 37.22 0.01 REAL TIME * 53.51 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.55 sec, npass= 1 Memory used: 4.57 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92708615 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1672827 Number of doubly external configurations: 3411146 Total number of contracted configurations: 5087571 Total number of uncontracted configurations: 226171301 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70912951 Zeroth-order valence energy: -17.18174902 Zeroth-order total energy: -107.61530259 First-order energy: -101.31178356 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05829389 -0.01748817 -208.94457432 -0.01748817 -0.77122484 0.58D-01 0.16D+00 5.60 2 1 1 1.21400679 -0.81484482 -209.74193097 -0.79735665 0.00478156 0.52D-03 0.50D-03 7.43 3 1 1 1.20456383 -0.81399489 -209.74108104 0.00084993 -0.00104117 0.82D-05 0.48D-05 9.25 4 1 1 1.20519950 -0.81420655 -209.74129270 -0.00021166 0.00009117 0.15D-06 0.84D-07 11.07 5 1 1 1.20514951 -0.81419185 -209.74127800 0.00001470 -0.00001240 0.29D-08 0.15D-08 12.90 6 1 1 1.20515603 -0.81419383 -209.74127998 -0.00000197 0.00000140 0.62D-10 0.32D-10 14.71 7 1 1 1.20515526 -0.81419359 -209.74127974 0.00000023 -0.00000019 0.14D-11 0.66D-12 16.53 8 1 1 1.20515537 -0.81419363 -209.74127978 -0.00000003 0.00000002 0.31D-13 0.16D-13 18.34 Energies without level shift correction: 8 1 1 1.20515537 -0.75264702 -209.67973317 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00271017 0.00126849 Space S -0.13018808 0.05288427 Space P -0.61974877 0.15100262 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 7.5% 4.0% P 0.3% 52.6% 3.8% Initialization: 28.0% Other: 2.2% Total CPU: 18.3 seconds ===================================== gnormi= 1.00126849 gnorms= 0.05288427 gnormp= 0.15100262 gnorm= 1.20515537 ecorri= -0.00271017 ecorrs= -0.13018808 ecorrp= -0.61974877 ecorr= -0.81419363 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9663903 2222220222222200 -0.1279642 22222202/\2222/\ 0.1243773 2222220200222222 -0.0819340 2222220/2/2222\\ 0.0796707 2222220220222202 -0.0715457 2222220202222220 -0.0631735 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 0.00126849 -0.00271017 0.80833004 Singles 0.05288427 -0.13018807 -0.28166803 Pairs 0.15100262 -0.61974877 -1.34085564 Total 1.20515537 -0.75264701 -0.81419363 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92708615 Nuclear energy 161.27557595 Kinetic energy 209.36237583 One electron energy -601.32793512 Two electron energy 230.31107939 Virial quotient -1.00180980 Correlation energy -0.81419363 !RSPT2 STATE 1.1 Energy -209.741279777546 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.81279724 Dipole moment /Debye 0.00000000 0.00000000 2.06578920 !RSPT expec <1.1|H|1.1> -209.617870750969 Correlation energy -0.83250276 !RSPT3 STATE 1.1 Energy -209.759588911572 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 102.96 56.92 8.68 37.22 0.01 REAL TIME * 112.36 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) 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 -208.76211338 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.97D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2830 Number of singly external configurations: 1391205 Number of doubly external configurations: 3396469 Total number of contracted configurations: 4790504 Total number of uncontracted configurations: 204412165 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70912951 Zeroth-order valence energy: -20.82964815 Zeroth-order total energy: -111.26320171 First-order energy: -97.49891167 Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 402177 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 1.05871333 -0.01761400 -208.77972738 -0.01761400 -0.71132096 0.59D-01 0.14D+00 0.54 2 1 1 1.19877109 -0.78426282 -209.54637620 -0.76664883 -0.00090170 0.16D-03 0.21D-03 2.07 3 1 1 1.20442718 -0.78686021 -209.54897359 -0.00259738 -0.00038501 0.19D-05 0.83D-06 3.61 4 1 1 1.20475737 -0.78696410 -209.54907749 -0.00010390 -0.00001406 0.38D-07 0.16D-07 5.16 5 1 1 1.20477389 -0.78696913 -209.54908251 -0.00000502 -0.00000276 0.94D-09 0.29D-09 6.69 6 1 1 1.20477573 -0.78696967 -209.54908305 -0.00000055 -0.00000018 0.39D-10 0.11D-10 8.21 7 1 1 1.20477594 -0.78696974 -209.54908312 -0.00000006 -0.00000003 0.10D-11 0.32D-12 9.74 Energies without level shift correction: 7 1 1 1.20477594 -0.72553695 -209.48765034 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00399181 0.00196225 Space S -0.13605633 0.05898886 Space P -0.58548882 0.14382482 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 9.7% 6.0% P 0.3% 70.1% 6.6% Initialization: 1.7% Other: 3.1% Total CPU: 9.7 seconds ===================================== gnormi= 1.00196225 gnorms= 0.05898886 gnormp= 0.14382482 gnorm= 1.20477594 ecorri= -0.00399181 ecorrs= -0.13605633 ecorrp= -0.58548882 ecorr= -0.78696974 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222\0 0.9520634 222222/20022222\ 0.1283464 222222//2\2222\0 0.1055854 222222/\2/2222\0 0.0992331 222222/2002222\2 -0.0977912 222222/2/\2222\0 -0.0889753 222222/2/\22220\ 0.0745499 222222/2022222\0 -0.0726150 222222/0222222\0 -0.0700351 222222/22022220\ -0.0663127 222222/\/022222\ 0.0644812 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 0.00196225 -0.00399181 0.77831010 Singles 0.05898886 -0.13605633 -0.29515302 Pairs 0.14382482 -0.58548879 -1.27012682 Total 1.20477594 -0.72553692 -0.78696974 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76211338 Nuclear energy 161.27557595 Kinetic energy 208.94415928 One electron energy -596.42270601 Two electron energy 225.59804695 Virial quotient -1.00289515 Correlation energy -0.78696974 !RSPT2 STATE 1.4 Energy -209.549083116379 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.57992075 Dipole moment /Debye 0.00000000 0.00000000 -9.09865498 !RSPT expec <1.4|H|1.4> -209.430557602884 Correlation energy -0.80532553 !RSPT3 STATE 1.4 Energy -209.567438910983 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 147.21 44.25 56.92 8.68 37.22 0.01 REAL TIME * 157.88 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92708615 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1672827 Number of doubly external configurations: 3411146 Total number of contracted configurations: 5087571 Total number of uncontracted configurations: 226171301 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70912951 Zeroth-order valence energy: -10.74545555 Zeroth-order total energy: -101.17900911 First-order energy: -107.74807704 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420524 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 1.05423319 -0.01626996 -208.94335611 -0.01626996 -0.76719905 0.54D-01 0.16D+00 0.66 2 1 1 1.21045261 -0.81060574 -209.73769189 -0.79433578 0.00434974 0.36D-03 0.47D-03 2.49 3 1 1 1.20118507 -0.80964413 -209.73673028 0.00096161 -0.00094761 0.54D-05 0.35D-05 4.31 4 1 1 1.20176571 -0.80983494 -209.73692109 -0.00019081 0.00007721 0.69D-07 0.57D-07 6.14 5 1 1 1.20172518 -0.80982299 -209.73690914 0.00001195 -0.00001022 0.12D-08 0.80D-09 7.96 6 1 1 1.20172985 -0.80982440 -209.73691055 -0.00000141 0.00000107 0.20D-10 0.16D-10 9.78 7 1 1 1.20172937 -0.80982425 -209.73691040 0.00000014 -0.00000014 0.45D-12 0.28D-12 11.60 8 1 1 1.20172943 -0.80982427 -209.73691042 -0.00000002 0.00000002 0.84D-14 0.66D-14 13.40 Energies without level shift correction: 8 1 1 1.20172943 -0.74930544 -209.67639159 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00265214 0.00120387 Space S -0.12745421 0.04990916 Space P -0.61919910 0.15061640 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 10.3% 5.5% P 0.4% 71.9% 5.4% Initialization: 1.4% Other: 2.8% Total CPU: 13.4 seconds ===================================== gnormi= 1.00120387 gnorms= 0.04990916 gnormp= 0.15061640 gnorm= 1.20172943 ecorri= -0.00265214 ecorrs= -0.12745421 ecorrp= -0.61919910 ecorr= -0.80982427 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9663903 2222220222222200 -0.1279642 22222202/\2222/\ 0.1243773 2222220200222222 -0.0819340 2222220/2/2222\\ 0.0796707 2222220220222202 -0.0715457 2222220202222220 -0.0631735 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 0.00120387 -0.00265214 0.80409159 Singles 0.04990916 -0.12745421 -0.27549649 Pairs 0.15061640 -0.61919910 -1.33841937 Total 1.20172943 -0.74930544 -0.80982427 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92708615 Nuclear energy 161.27557595 Kinetic energy 209.40882027 One electron energy -601.46594346 Two electron energy 230.45345709 Virial quotient -1.00156674 Correlation energy -0.80982427 !RSPT2 STATE 1.1 Energy -209.736910421980 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.82609849 Dipole moment /Debye 0.00000000 0.00000000 2.09959541 !RSPT expec <1.1|H|1.1> -209.619521733527 Correlation energy -0.83212021 !RSPT3 STATE 1.1 Energy -209.759206364743 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 199.22 52.00 44.25 56.92 8.68 37.22 0.01 REAL TIME * 211.33 SEC DISK USED * 7.54 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 324 ( 112 59 102 51 ) 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 -208.76211338 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.97D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2830 Number of singly external configurations: 1391205 Number of doubly external configurations: 3396469 Total number of contracted configurations: 4790504 Total number of uncontracted configurations: 204412165 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70912951 Zeroth-order valence energy: -14.64620788 Zeroth-order total energy: -105.07976144 First-order energy: -103.68235194 Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 402177 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 1.05141332 -0.01542400 -208.77753738 -0.01542400 -0.70240629 0.51D-01 0.14D+00 0.55 2 1 1 1.18937835 -0.77243892 -209.53455230 -0.75701492 -0.00086973 0.11D-03 0.18D-03 2.08 3 1 1 1.19493249 -0.77492360 -209.53703698 -0.00248468 -0.00033577 0.91D-06 0.56D-06 3.61 4 1 1 1.19523019 -0.77501642 -209.53712980 -0.00009282 -0.00001286 0.70D-08 0.60D-08 5.14 5 1 1 1.19524286 -0.77502025 -209.53713363 -0.00000383 -0.00000203 0.11D-09 0.55D-10 6.67 6 1 1 1.19524397 -0.77502058 -209.53713396 -0.00000033 -0.00000014 0.14D-11 0.11D-11 8.19 7 1 1 1.19524405 -0.77502061 -209.53713399 -0.00000002 -0.00000002 0.31D-13 0.14D-13 9.71 Energies without level shift correction: 7 1 1 1.19524405 -0.71644739 -209.47856077 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00377309 0.00170764 Space S -0.12979919 0.05182352 Space P -0.58287511 0.14171289 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 9.3% 5.8% P 0.3% 70.3% 6.6% Initialization: 2.0% Other: 3.3% Total CPU: 9.7 seconds ===================================== gnormi= 1.00170764 gnorms= 0.05182352 gnormp= 0.14171289 gnorm= 1.19524405 ecorri= -0.00377309 ecorrs= -0.12979919 ecorrp= -0.58287511 ecorr= -0.77502061 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222\0 0.9520634 222222/20022222\ 0.1283464 222222//2\2222\0 0.1055854 222222/\2/2222\0 0.0992331 222222/2002222\2 -0.0977912 222222/2/\2222\0 -0.0889753 222222/2/\22220\ 0.0745499 222222/2022222\0 -0.0726150 222222/0222222\0 -0.0700351 222222/22022220\ -0.0663127 222222/\/022222\ 0.0644812 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 0.00170764 -0.00377309 0.76685746 Singles 0.05182352 -0.12979919 -0.28082186 Pairs 0.14171289 -0.58287509 -1.26105621 Total 1.19524405 -0.71644736 -0.77502061 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76211338 Nuclear energy 161.27557595 Kinetic energy 208.89229407 One electron energy -596.30108771 Two electron energy 225.48837778 Virial quotient -1.00308695 Correlation energy -0.77502061 !RSPT2 STATE 1.4 Energy -209.537133986672 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.59095405 Dipole moment /Debye 0.00000000 0.00000000 -9.12669700 !RSPT expec <1.4|H|1.4> -209.433881511798 Correlation energy -0.80292687 !RSPT3 STATE 1.4 Energy -209.565040247756 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.20 500 700 610 900 950 970 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 20.24 500 610 700 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 * 243.42 44.20 52.00 44.25 56.92 8.68 37.22 0.01 REAL TIME * 256.83 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.565040247756 RS3 RS3 RS3 RS3 MULTI -209.56504025 -209.75920636 -209.56743891 -209.75958891 -208.76211338 ********************************************************************************************************************************** Molpro calculation terminated