Working directory : /state/partition1/1195114/molpro.h9seeq9WjT/ Global scratch directory : /state/partition1/1195114/molpro.h9seeq9WjT/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195114/molpro.h9seeq9WjT/ 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= 0.01 sec ***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation memory,2000,m file,2,pyrr_sa2cas6_avtz_3b1.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,9,3,7,2 closed,9,0,6,0 wf,36,1,0 wf,36,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 00:03:24 ********************************************************************************************************************************** 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_3b1.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) = 0.76313354 -0.90666680 _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) = -208.92699537 -208.73653822 _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) = 1.54359427 1.54359427 _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 * 0.26 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: 8.67 SEC, REAL TIME: 11.55 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.04 SEC, REAL TIME: 6.58 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 * 37.37 37.25 0.01 REAL TIME * 44.25 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 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 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=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 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: 2009 ( 6 closed/active, 1623 closed/virtual, 0 active/active, 380 active/virtual ) Total number of variables: 2173 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 9 8 0 -208.83176680 -208.83176680 -0.00000000 0.00000010 0.00000000 0.00000000 0.58E-06 4.96 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.26E-10) Final energy: -208.83176680 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 1 1 s 1.00056 3.1 2.00000 0.00000 3 1 s 1.00071 4.1 2.00000 0.00000 1 2 s 0.48442 3 2 s 0.25188 3 4 s -0.42027 5 2 s 0.69757 5.1 2.00000 0.00000 1 1 pz -0.29665 3 2 s 0.72638 5 2 s -0.41787 6 1 s -0.29520 6.1 2.00000 0.00000 1 2 s 0.42271 3 2 s -0.40950 3 1 pz 0.32783 5 1 pz -0.47136 6 1 s -0.52300 9 1 s -0.34485 7.1 2.00000 0.00000 1 2 s 0.39491 1 1 py 0.53355 3 1 py 0.30342 5 1 pz 0.28080 7 1 s 0.63451 7 3 s -0.29407 8.1 2.00000 0.00000 1 1 pz -0.45528 3 1 pz 0.58688 5 1 pz 0.43468 6 1 s 0.42507 9 1 s -0.52747 9.1 2.00000 0.00000 1 1 pz -0.38596 3 1 py 0.80827 7 1 s -0.41015 9 1 s 0.39318 1.2 1.00000 0.00000 1 1 px 0.45624 5 1 px 0.69043 2.2 1.00000 0.00000 3 1 px 0.74716 5 1 px -0.38428 3.2 1.00000 0.00000 1 1 px 0.91349 3 1 px -0.47772 5 1 px -0.66229 1.3 2.00000 0.00000 1 1 s 1.00085 2.3 2.00000 0.00000 3 1 s 1.00031 3.3 2.00000 0.00000 1 2 s 0.79013 3 2 s 0.40207 5 1 py 0.30453 7 1 s 0.30940 7 3 s -0.26378 4.3 2.00000 0.00000 1 4 s 0.39907 1 1 pz 0.49058 3 2 s -0.57543 3 1 py -0.26256 5 1 py 0.40309 9 1 s -0.43849 9 3 s 0.31961 5.3 2.00000 0.00000 1 4 s 0.26729 1 1 py 0.69280 5 1 py -0.46540 7 1 s 0.70493 7 3 s -0.45521 6.3 2.00000 0.00000 1 1 pz -0.50424 3 4 s -0.31420 3 5 s -0.33913 3 1 pz 0.65088 9 1 s -0.67866 9 3 s 0.37989 7.3 1.00000 0.00000 1 4 s 0.61356 1 5 s 1.39161 1 3 py -0.75857 1 4 py -1.71454 1 4 pz -1.01579 3 5 s -0.31517 3 3 py -0.60595 3 3 pz -0.34922 3 4 py -0.79648 3 3 d1- 0.40487 5 4 py 0.44657 7 4 s 3.34142 9 3 s 0.96337 9 4 s 0.73996 1.4 1.00000 0.00000 1 1 px 0.77272 3 1 px 0.43854 2.4 1.00000 0.00000 1 1 px -0.62763 3 1 px 1.06878 CI Coefficients of symmetry 1 ============================= 220 0 20 0.96632971 222 0 00 -0.12572840 200 0 22 -0.09338007 2ab 0 ba -0.07854946 2ba 0 ab -0.07854946 220 0 02 -0.07132729 022 0 20 -0.05747036 202 0 20 -0.05476596 2ba 0 ba 0.05155583 2ab 0 ab 0.05155583 Energy: -208.92699536 CI Coefficients of symmetry 2 ============================= 220 a a0 0.95960674 200 a 2a 0.12686822 a2a a b0 0.11037741 200 a a2 -0.10859467 022 a a0 -0.07824326 b2a a a0 -0.06863382 202 a a0 -0.06225682 220 a 0a -0.06174962 2ab a 0a 0.06172199 2ba a 0a -0.05391021 Energy: -208.73653823 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.926995363400 Nuclear energy 161.27557595 Kinetic energy 209.21850909 One electron energy -602.59070770 Two electron energy 232.38813639 Virial ratio 1.99860665 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76313380 Dipole moment /Debye 0.00000000 0.00000000 1.93956559 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -208.736538228388 Nuclear energy 161.27557595 Kinetic energy 208.10514032 One electron energy -595.28603593 Two electron energy 225.27392175 Virial ratio 2.00303403 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.90666719 Dipole moment /Debye 0.00000000 0.00000000 -2.30436720 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> 0.763133795087 au = 1.939565590918 Debye !MCSCF expec <1.2|DMZ|1.2> -0.906667190610 au = -2.304367198312 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.66653 5 1 s 0.99935 2.1 2.00000 -11.31708 1 1 s 1.00056 3.1 2.00000 -11.26524 3 1 s 1.00071 4.1 2.00000 -1.35586 1 2 s 0.48442 3 2 s 0.25188 3 4 s -0.42027 5 2 s 0.69757 5.1 2.00000 -1.10146 1 1 pz -0.29665 3 2 s 0.72638 5 2 s -0.41787 6 1 s -0.29520 6.1 2.00000 -0.84890 1 2 s 0.42271 3 2 s -0.40950 3 1 pz 0.32783 5 1 pz -0.47136 6 1 s -0.52300 9 1 s -0.34485 7.1 2.00000 -0.79381 1 2 s 0.39491 1 1 py 0.53355 3 1 py 0.30342 5 1 pz 0.28080 7 1 s 0.63451 7 3 s -0.29407 8.1 2.00000 -0.65006 1 1 pz -0.45528 3 1 pz 0.58688 5 1 pz 0.43468 6 1 s 0.42507 9 1 s -0.52747 9.1 2.00000 -0.58392 1 1 pz -0.38596 3 1 py 0.80827 7 1 s -0.41015 9 1 s 0.39318 1.2 1.96975 -0.61427 1 1 px 0.46873 3 1 px 0.29836 5 1 px 0.61382 2.2 1.93736 -0.39227 3 1 px 0.69997 5 1 px -0.51361 3.2 0.06559 0.18111 1 1 px 0.91831 3 1 px -0.48120 5 1 px -0.64993 1.3 2.00000 -11.31711 1 1 s 1.00085 2.3 2.00000 -11.26418 3 1 s 1.00031 3.3 2.00000 -1.03783 1 2 s 0.79013 3 2 s 0.40207 5 1 py 0.30453 7 1 s 0.30940 7 3 s -0.26378 4.3 2.00000 -0.82651 1 4 s 0.39907 1 1 pz 0.49058 3 2 s -0.57543 3 1 py -0.26256 5 1 py 0.40309 9 1 s -0.43849 9 3 s 0.31961 5.3 2.00000 -0.64010 1 4 s 0.26729 1 1 py 0.69280 5 1 py -0.46540 7 1 s 0.70493 7 3 s -0.45521 6.3 2.00000 -0.60551 1 1 pz -0.50424 3 4 s -0.31420 3 5 s -0.33913 3 1 pz 0.65088 9 1 s -0.67866 9 3 s 0.37989 7.3 0.50000 0.01706 1 4 s 0.61356 1 5 s 1.39161 1 3 py -0.75857 1 4 py -1.71454 1 4 pz -1.01579 3 5 s -0.31517 3 3 py -0.60595 3 3 pz -0.34922 3 4 py -0.79648 3 3 d1- 0.40487 5 4 py 0.44657 7 4 s 3.34142 9 3 s 0.96337 9 4 s 0.73996 1.4 1.46827 -0.28240 1 1 px 0.76469 3 1 px 0.45207 2.4 0.05903 0.24580 1 1 px -0.63739 3 1 px 1.06313 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 ============================= 220 0 20 0.96735525 222 0 00 -0.12572840 200 0 22 -0.08349890 220 0 02 -0.07189226 2ba 0 ab -0.07182681 2ab 0 ba -0.07182681 202 0 20 -0.06351251 2ab 0 ab 0.05300736 2ba 0 ba 0.05300736 Energy: -208.92699536 CI Coefficients of symmetry 2 ============================= 220 a a0 0.95774048 200 a 2a 0.12309203 a2a a b0 0.10888469 200 a a2 -0.09595320 b2a a a0 -0.07516204 220 a 0a -0.07294919 202 a a0 -0.07288244 022 a a0 -0.06654736 2ba a 0a -0.05842219 2ab a 0a 0.05829304 Energy: -208.73653823 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 * 46.23 8.86 37.25 0.01 REAL TIME * 53.88 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) 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 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.58 sec, npass= 1 Memory used: 4.56 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92699536 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1671346 Number of doubly external configurations: 3410696 Total number of contracted configurations: 5085634 Total number of uncontracted configurations: 226157910 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70918011 Zeroth-order valence energy: -17.15178117 Zeroth-order total energy: -107.58538533 First-order energy: -101.34161003 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05801299 -0.01740390 -208.94439926 -0.01740390 -0.77282923 0.58D-01 0.16D+00 5.64 2 1 1 1.21466596 -0.81499005 -209.74198542 -0.79758615 0.00486430 0.56D-03 0.55D-03 7.68 3 1 1 1.20451984 -0.81405760 -209.74105297 0.00093245 -0.00109152 0.93D-05 0.56D-05 9.70 4 1 1 1.20521847 -0.81429081 -209.74128618 -0.00023321 0.00010031 0.18D-06 0.10D-06 11.73 5 1 1 1.20516027 -0.81427371 -209.74126907 0.00001711 -0.00001374 0.36D-08 0.19D-08 13.75 6 1 1 1.20516789 -0.81427601 -209.74127138 -0.00000231 0.00000160 0.78D-10 0.42D-10 15.80 7 1 1 1.20516695 -0.81427573 -209.74127110 0.00000028 -0.00000022 0.18D-11 0.90D-12 17.83 8 1 1 1.20516709 -0.81427577 -209.74127114 -0.00000004 0.00000003 0.41D-13 0.22D-13 19.87 Energies without level shift correction: 8 1 1 1.20516709 -0.75272565 -209.67972101 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00241678 0.00114474 Space S -0.12833184 0.05234800 Space P -0.62197703 0.15167435 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.8% 3.7% P 0.2% 56.5% 3.3% Initialization: 26.2% Other: 1.9% Total CPU: 19.9 seconds ===================================== gnormi= 1.00114474 gnorms= 0.05234800 gnormp= 0.15167435 gnorm= 1.20516709 ecorri= -0.00241678 ecorrs= -0.12833184 ecorrp= -0.62197703 ecorr= -0.81427577 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9673552 2222222222222000 -0.1257284 2222222/\22220/\ 0.1248342 2222222002222022 -0.0834988 222222/2/22220\\ 0.0788011 2222222202222002 -0.0718922 2222222022222020 -0.0635126 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 0.00114474 -0.00241678 0.80904696 Singles 0.05234800 -0.12833183 -0.27765097 Pairs 0.15167435 -0.62197703 -1.34567176 Total 1.20516709 -0.75272564 -0.81427577 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92699536 Nuclear energy 161.27557595 Kinetic energy 209.36572450 One electron energy -601.34943823 Two electron energy 230.33259115 Virial quotient -1.00179374 Correlation energy -0.81427577 !RSPT2 STATE 1.1 Energy -209.741271135510 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75300026 Dipole moment /Debye 0.00000000 0.00000000 1.91381040 !RSPT expec <1.1|H|1.1> -209.617911448177 Correlation energy -0.83266931 !RSPT3 STATE 1.1 Energy -209.759664673536 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 * 103.99 57.76 8.86 37.25 0.01 REAL TIME * 113.51 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.73653823 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2406279 Number of doubly external configurations: 3396008 Total number of contracted configurations: 5806707 Total number of uncontracted configurations: 387934287 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70918011 Zeroth-order valence energy: -21.33084772 Zeroth-order total energy: -111.76445189 First-order energy: -96.97208634 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 490997 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 1.05789146 -0.01736744 -208.75390567 -0.01736744 -0.70716997 0.58D-01 0.14D+00 0.74 2 1 1 1.19657016 -0.78023118 -209.51676941 -0.76286374 -0.00106758 0.14D-03 0.21D-03 3.53 3 1 1 1.20259124 -0.78293565 -209.51947388 -0.00270447 -0.00035614 0.16D-05 0.77D-06 6.29 4 1 1 1.20293608 -0.78304371 -209.51958194 -0.00010806 -0.00001563 0.17D-07 0.17D-07 9.06 5 1 1 1.20295495 -0.78304943 -209.51958766 -0.00000572 -0.00000251 0.77D-09 0.25D-09 11.82 6 1 1 1.20295681 -0.78304999 -209.51958822 -0.00000056 -0.00000021 0.14D-10 0.12D-10 14.60 7 1 1 1.20295704 -0.78305006 -209.51958829 -0.00000007 -0.00000003 0.76D-12 0.28D-12 17.39 Energies without level shift correction: 7 1 1 1.20295704 -0.72216295 -209.45870117 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00385597 0.00188990 Space S -0.13419798 0.05834799 Space P -0.58410900 0.14271915 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 7.7% 8.2% P 0.2% 75.3% 3.2% Initialization: 1.1% Other: 2.1% Total CPU: 17.4 seconds ===================================== gnormi= 1.00188990 gnorms= 0.05834799 gnormp= 0.14271915 gnorm= 1.20295704 ecorri= -0.00385597 ecorrs= -0.13419798 ecorrp= -0.58410900 ecorr= -0.78305006 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9577405 222222/2/2222/\0 0.1257292 2222222002222/2/ 0.1230920 2222222002222//2 -0.0959533 2222222/\2222/0/ 0.0825300 2222222202222/0/ -0.0729492 2222222022222//0 -0.0728825 2222220222222//0 -0.0665473 2222222/\2222//0 -0.0551834 222222/\02222//2 0.0519667 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00188990 -0.00385596 0.77468788 Singles 0.05834799 -0.13419797 -0.29102499 Pairs 0.14271915 -0.58410897 -1.26671295 Total 1.20295704 -0.72216291 -0.78305006 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.73653823 Nuclear energy 161.27557595 Kinetic energy 208.92138443 One electron energy -595.74226340 Two electron energy 224.94709917 Virial quotient -1.00286330 Correlation energy -0.78305006 !RSPT2 STATE 1.2 Energy -209.519588286646 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.89085453 Dipole moment /Debye 0.00000000 0.00000000 -2.26417806 !RSPT expec <1.2|H|1.2> -209.404267436597 Correlation energy -0.80324957 !RSPT3 STATE 1.2 Energy -209.539787794744 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 * 170.56 66.57 57.76 8.86 37.25 0.01 REAL TIME * 181.60 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 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 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 -208.92699536 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1671346 Number of doubly external configurations: 3410696 Total number of contracted configurations: 5085634 Total number of uncontracted configurations: 226157910 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70918011 Zeroth-order valence energy: -10.71428668 Zeroth-order total energy: -101.14789084 First-order energy: -107.77910452 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 420343 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 1.05385697 -0.01615709 -208.94315246 -0.01615709 -0.76879741 0.54D-01 0.16D+00 0.64 2 1 1 1.21112427 -0.81080792 -209.73780328 -0.79465083 0.00441087 0.38D-03 0.51D-03 2.67 3 1 1 1.20115935 -0.80975178 -209.73674714 0.00105614 -0.00099014 0.60D-05 0.41D-05 4.71 4 1 1 1.20179742 -0.80996181 -209.73695717 -0.00021003 0.00008473 0.81D-07 0.68D-07 6.74 5 1 1 1.20175012 -0.80994786 -209.73694322 0.00001394 -0.00001125 0.15D-08 0.10D-08 8.79 6 1 1 1.20175558 -0.80994951 -209.73694487 -0.00000165 0.00000122 0.25D-10 0.21D-10 10.83 7 1 1 1.20175499 -0.80994933 -209.73694469 0.00000018 -0.00000016 0.57D-12 0.37D-12 12.85 8 1 1 1.20175506 -0.80994935 -209.73694471 -0.00000002 0.00000002 0.11D-13 0.91D-14 14.87 Energies without level shift correction: 8 1 1 1.20175506 -0.74942283 -209.67641820 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00236715 0.00108927 Space S -0.12559849 0.04935455 Space P -0.62145719 0.15131124 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 9.1% 5.0% P 0.2% 75.5% 4.3% Initialization: 1.4% Other: 2.6% Total CPU: 14.9 seconds ===================================== gnormi= 1.00108927 gnorms= 0.04935455 gnormp= 0.15131124 gnorm= 1.20175506 ecorri= -0.00236715 ecorrs= -0.12559849 ecorrp= -0.62145719 ecorr= -0.80994935 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9673552 2222222222222000 -0.1257284 2222222/\22220/\ 0.1248342 2222222002222022 -0.0834988 222222/2/22220\\ 0.0788011 2222222202222002 -0.0718922 2222222022222020 -0.0635126 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 0.00108927 -0.00236715 0.80483268 Singles 0.04935455 -0.12559849 -0.27148470 Pairs 0.15131124 -0.62145719 -1.34329734 Total 1.20175506 -0.74942283 -0.80994935 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92699536 Nuclear energy 161.27557595 Kinetic energy 209.41357868 One electron energy -601.49327056 Two electron energy 230.48074990 Virial quotient -1.00154415 Correlation energy -0.80994935 !RSPT2 STATE 1.1 Energy -209.736944714865 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.75482481 Dipole moment /Debye 0.00000000 0.00000000 1.91844765 !RSPT expec <1.1|H|1.1> -209.619558669600 Correlation energy -0.83229145 !RSPT3 STATE 1.1 Energy -209.759286816399 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 * 223.39 52.82 66.57 57.76 8.86 37.25 0.01 REAL TIME * 235.86 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: 2 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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 ( 0 3 1 2 ) Number of external orbitals: 324 ( 113 59 101 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.73653823 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.93D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2406279 Number of doubly external configurations: 3396008 Total number of contracted configurations: 5806707 Total number of uncontracted configurations: 387934287 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70918011 Zeroth-order valence energy: -15.14025230 Zeroth-order total energy: -105.57385646 First-order energy: -103.16268177 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 490997 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 1.05074670 -0.01522401 -208.75176224 -0.01522401 -0.69886837 0.51D-01 0.13D+00 0.74 2 1 1 1.18754701 -0.76912015 -209.50565838 -0.75389614 -0.00100776 0.10D-03 0.18D-03 3.50 3 1 1 1.19348317 -0.77172831 -209.50826654 -0.00260816 -0.00031436 0.85D-06 0.57D-06 6.27 4 1 1 1.19379810 -0.77182629 -209.50836452 -0.00009798 -0.00001364 0.63D-08 0.62D-08 9.04 5 1 1 1.19381282 -0.77183074 -209.50836896 -0.00000445 -0.00000188 0.11D-09 0.57D-10 11.80 6 1 1 1.19381402 -0.77183109 -209.50836932 -0.00000036 -0.00000014 0.13D-11 0.12D-11 14.56 7 1 1 1.19381412 -0.77183112 -209.50836935 -0.00000003 -0.00000002 0.32D-13 0.16D-13 17.32 Energies without level shift correction: 7 1 1 1.19381412 -0.71368688 -209.45022511 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00366095 0.00165909 Space S -0.12821302 0.05125637 Space P -0.58181292 0.14089866 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 7.7% 8.2% P 0.2% 75.3% 3.2% Initialization: 1.1% Other: 2.1% Total CPU: 17.3 seconds ===================================== gnormi= 1.00165909 gnorms= 0.05125637 gnormp= 0.14089866 gnorm= 1.19381412 ecorri= -0.00366095 ecorrs= -0.12821302 ecorrp= -0.58181292 ecorr= -0.77183112 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9577405 222222/2/2222/\0 0.1257292 2222222002222/2/ 0.1230920 2222222002222//2 -0.0959533 2222222/\2222/0/ 0.0825300 2222222202222/0/ -0.0729492 2222222022222//0 -0.0728825 2222220222222//0 -0.0665473 2222222/\2222//0 -0.0551834 222222/\02222//2 0.0519667 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00165909 -0.00366094 0.76391268 Singles 0.05125637 -0.12821301 -0.27731712 Pairs 0.14089866 -0.58181289 -1.25842668 Total 1.19381412 -0.71368685 -0.77183112 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.73653823 Nuclear energy 161.27557595 Kinetic energy 208.86809646 One electron energy -595.60913395 Two electron energy 224.82518865 Virial quotient -1.00306544 Correlation energy -0.77183112 !RSPT2 STATE 1.2 Energy -209.508369347647 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.89634164 Dipole moment /Debye 0.00000000 0.00000000 -2.27812398 !RSPT expec <1.2|H|1.2> -209.407251894756 Correlation energy -0.80070745 !RSPT3 STATE 1.2 Energy -209.537245677950 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2318.18 500 700 610 900 950 970 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 * 290.04 66.65 52.82 66.57 57.76 8.86 37.25 0.01 REAL TIME * 304.05 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.537245677950 RS3 RS3 RS3 RS3 MULTI -209.53724568 -209.75928682 -209.53978779 -209.75966467 -208.73653823 ********************************************************************************************************************************** Molpro calculation terminated