Working directory : /state/partition1/1194944/molpro.iWo8OkyAbg/ Global scratch directory : /state/partition1/1194944/molpro.iWo8OkyAbg/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194944/molpro.iWo8OkyAbg/ 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 ***,cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,1B1 calculation memory,2000,m file,2,cyclop_sa2cas5_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.33113051 C 0.00000000 2.22209092 -0.56871188 C 0.00000000 -2.22209092 -0.56871188 C 0.00000000 1.38514451 1.83772922 C 0.00000000 -1.38514451 1.83772922 H 1.66130504 0.00000000 -3.56414299 H -1.66130504 0.00000000 -3.56414299 H 0.00000000 4.16550405 -1.18116624 H 0.00000000 -4.16550405 -1.18116624 H 0.00000000 2.54514584 3.51352303 H 0.00000000 -2.54514584 3.51352303} BASIS=AVTZ INT {MULTI occ,9,3,7,2 closed,9,1,6,0 wf,36,1,0 wf,36,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1,1B1 calculation 64 bit serial version DATE: 11-Jan-22 TIME: 10:13:45 ********************************************************************************************************************************** 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 cyclop_sa2cas5_avtz_b1.wfu assigned. Implementation=df Size= 19.13 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) = -0.20643905 0.02722577 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.15300232 _HOMO = 1.40000000 _EHOMO = -0.30664540 _LUMO = 10.10000000 _ELUMO = 0.03072019 _ENERGY(1:2) = -192.90377747 -192.68043158 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 156.89001588 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml _PGROUP = C2v _TIME = 15:08:02 _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) = 3.55276967 3.55276967 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -1.22214738 -1.22214738 _TRDMX = -0.38043513 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 30.62 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 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 0.000000000 -2.331130510 2 C 6.00 0.000000000 2.222090920 -0.568711880 3 C 6.00 0.000000000 -2.222090920 -0.568711880 4 C 6.00 0.000000000 1.385144510 1.837729220 5 C 6.00 0.000000000 -1.385144510 1.837729220 6 H 1.00 1.661305040 0.000000000 -3.564142990 7 H 1.00 -1.661305040 0.000000000 -3.564142990 8 H 1.00 0.000000000 4.165504050 -1.181166240 9 H 1.00 0.000000000 -4.165504050 -1.181166240 10 H 1.00 0.000000000 2.545145840 3.513523030 11 H 1.00 0.000000000 -2.545145840 3.513523030 Bond lengths in Bohr (Angstrom) 1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069 ( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610) 2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922 ( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795) 5-11 2.038108922 ( 1.078520795) Bond angles 1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024 2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145 2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145 3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746 5- 4-10 124.69137178 6- 1- 7 106.83475192 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 497 NUMBER OF SYMMETRY AOS: 440 NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 156.89001588 Eigenvalues of metric 1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03 2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02 3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04 4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3307.733 MB (compressed) written to integral file ( 60.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.56 SEC, REAL TIME: 15.31 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.26 SEC, REAL TIME: 8.30 SEC FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2831.53 500 700 610 900 950 970 1000 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 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.16 43.04 0.01 REAL TIME * 51.87 SEC DISK USED * 9.62 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 1 6 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 10 (24 determinants, 100 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 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: 2113 ( 8 closed/active, 1750 closed/virtual, 0 active/active, 355 active/virtual ) Total number of variables: 2165 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 4 4 0 -192.79210453 -192.79210453 -0.00000000 0.00000002 0.00000001 0.00000000 0.48E-07 6.01 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-08) Final energy: -192.79210453 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.90795 4 1 s 0.41903 2.1 2.00000 0.00000 2 1 s -0.41813 4 1 s 0.90885 3.1 2.00000 0.00000 1 1 s 0.99986 4.1 2.00000 0.00000 1 2 s 0.36552 1 4 s -0.27667 2 2 s 0.55542 4 2 s 0.57875 5.1 2.00000 0.00000 1 2 s -0.60635 1 4 s 0.29379 2 1 pz 0.28478 4 2 s 0.58110 6 1 s -0.37146 6.1 2.00000 0.00000 1 2 s 0.33343 2 2 s -0.52507 4 2 s 0.25908 4 1 pz 0.35786 4 1 py -0.29000 6 1 s 0.36262 8 1 s -0.43223 7.1 2.00000 0.00000 2 1 py 0.45548 4 1 pz 0.40343 4 1 py 0.29615 8 1 s 0.46030 10 1 s 0.48283 8.1 2.00000 0.00000 1 1 pz -0.28907 2 1 pz 0.54941 4 1 pz -0.31847 4 1 py 0.62490 6 1 s 0.32869 8 1 s -0.39194 9.1 2.00000 0.00000 1 4 s -0.26815 1 1 pz 0.50631 2 1 py -0.33867 4 4 s 0.26857 4 1 pz 0.29998 4 1 py 0.47333 6 1 s -0.40179 10 1 s 0.49430 10 3 s -0.25434 1.2 2.00000 0.00000 1 1 px 0.66196 6 1 s 0.82092 6 3 s -0.40688 2.2 1.00000 0.00000 2 1 px 0.45358 4 1 px 0.66848 3.2 1.00000 0.00000 2 1 px -0.89072 4 1 px 0.65467 6 1 s 0.26034 1.3 2.00000 0.00000 2 1 s 0.95225 4 1 s 0.30817 2.3 2.00000 0.00000 2 1 s -0.30821 4 1 s 0.95168 3.3 2.00000 0.00000 2 2 s 0.73825 2 4 s -0.26086 4 2 s 0.51928 8 1 s 0.28719 4.3 2.00000 0.00000 1 1 py -0.27379 2 2 s -0.38071 2 1 pz 0.38686 4 2 s 0.52608 8 1 s -0.39512 8 3 s 0.28016 10 1 s 0.50586 10 3 s -0.31721 5.3 2.00000 0.00000 2 4 s 0.33939 2 1 py 0.46116 2 1 pz -0.41432 4 4 s 0.29069 4 1 pz 0.60815 8 1 s 0.48950 8 3 s -0.27938 10 1 s 0.53871 10 3 s -0.29301 6.3 2.00000 0.00000 1 1 py -0.54694 2 1 py 0.54546 2 1 pz 0.39754 4 1 pz -0.25517 8 1 s 0.44412 10 1 s -0.31646 7.3 1.00000 0.00000 1 4 py 0.32855 2 5 s 1.73721 2 3 py -0.46259 2 3 pz 0.30126 2 4 py -1.56805 2 4 pz 1.31935 4 3 py -0.83975 4 4 py -1.46299 8 3 s 0.53066 8 4 s 2.96245 10 3 s 0.55397 10 4 s 1.70072 1.4 1.00000 0.00000 2 1 px 0.72020 4 1 px 0.49964 2.4 1.00000 0.00000 2 1 px 0.72741 4 1 px -1.03442 CI Coefficients of symmetry 1 ============================= 20 0 20 0.95608066 22 0 00 -0.16518369 ba 0 ab -0.10644220 ab 0 ba -0.10644220 02 0 20 -0.08262639 20 0 02 -0.07840636 00 0 22 -0.07573233 bb 0 aa 0.07542127 aa 0 bb 0.07542127 Energy: -192.90377747 CI Coefficients of symmetry 2 ============================= 20 b a0 -0.69009149 20 a b0 0.69009149 02 a b0 -0.07332536 02 b a0 0.07332536 bb a a0 0.07236449 aa b b0 0.07236449 ab b 0a -0.05827376 ba a 0b -0.05827376 00 a b2 -0.05074359 00 b a2 0.05074359 Energy: -192.68043158 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.903777471435 Nuclear energy 156.89001588 Kinetic energy 193.22960327 One electron energy -571.30980936 Two electron energy 221.51601601 Virial ratio 1.99831379 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20643902 Dipole moment /Debye 0.00000000 0.00000000 -0.52468128 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -192.680431579605 Nuclear energy 156.89001588 Kinetic energy 192.15492158 One electron energy -564.25316189 Two electron energy 214.68271444 Virial ratio 2.00273482 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.02722547 Dipole moment /Debye 0.00000000 0.00000000 0.06919572 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.206439018746 au = -0.524681281264 Debye !MCSCF expec <1.2|DMZ|1.2> 0.027225473320 au = 0.069195718480 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.380435132993 au = -0.966906325313 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.29029 2 1 s 0.90795 4 1 s 0.41903 2.1 2.00000 -11.28824 2 1 s -0.41813 4 1 s 0.90885 3.1 2.00000 -11.27757 1 1 s 0.99986 4.1 2.00000 -1.21306 1 2 s 0.36552 1 4 s -0.27667 2 2 s 0.55542 4 2 s 0.57875 5.1 2.00000 -1.00973 1 2 s -0.60635 1 4 s 0.29379 2 1 pz 0.28478 4 2 s 0.58110 6 1 s -0.37146 6.1 2.00000 -0.81001 1 2 s 0.33343 2 2 s -0.52507 4 2 s 0.25908 4 1 pz 0.35786 4 1 py -0.29000 6 1 s 0.36262 8 1 s -0.43223 7.1 2.00000 -0.75241 2 1 py 0.45548 4 1 pz 0.40343 4 1 py 0.29615 8 1 s 0.46030 10 1 s 0.48283 8.1 2.00000 -0.58576 1 1 pz -0.28907 2 1 pz 0.54941 4 1 pz -0.31847 4 1 py 0.62490 6 1 s 0.32869 8 1 s -0.39194 9.1 2.00000 -0.56187 1 4 s -0.26815 1 1 pz 0.50631 2 1 py -0.33867 4 4 s 0.26857 4 1 pz 0.29998 4 1 py 0.47333 6 1 s -0.40179 10 1 s 0.49430 10 3 s -0.25434 1.2 2.00000 -0.61920 1 1 px 0.66196 6 1 s 0.82092 6 3 s -0.40688 2.2 1.93613 -0.47362 2 1 px 0.44682 4 1 px 0.67342 3.2 0.07829 0.11529 2 1 px -0.89413 4 1 px 0.64959 6 1 s 0.26150 1.3 2.00000 -11.29019 2 1 s 0.95225 4 1 s 0.30817 2.3 2.00000 -11.28750 2 1 s -0.30821 4 1 s 0.95168 3.3 2.00000 -1.02419 2 2 s 0.73825 2 4 s -0.26086 4 2 s 0.51928 8 1 s 0.28719 4.3 2.00000 -0.78253 1 1 py -0.27379 2 2 s -0.38071 2 1 pz 0.38686 4 2 s 0.52608 8 1 s -0.39512 8 3 s 0.28016 10 1 s 0.50586 10 3 s -0.31721 5.3 2.00000 -0.61979 2 4 s 0.33939 2 1 py 0.46116 2 1 pz -0.41432 4 4 s 0.29069 4 1 pz 0.60815 8 1 s 0.48950 8 3 s -0.27938 10 1 s 0.53871 10 3 s -0.29301 6.3 2.00000 -0.55795 1 1 py -0.54694 2 1 py 0.54546 2 1 pz 0.39754 4 1 pz -0.25517 8 1 s 0.44412 10 1 s -0.31646 7.3 0.50000 0.01582 1 4 py 0.32855 2 5 s 1.73721 2 3 py -0.46259 2 3 pz 0.30126 2 4 py -1.56805 2 4 pz 1.31935 4 3 py -0.83975 4 4 py -1.46299 8 3 s 0.53066 8 4 s 2.96245 10 3 s 0.55397 10 4 s 1.70072 1.4 1.44026 -0.28684 2 1 px 0.71156 4 1 px 0.51183 2.4 0.04532 0.26472 2 1 px 0.73587 4 1 px -1.02844 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 0 20 0.95632729 22 0 00 -0.16518369 ab 0 ba -0.10633806 ba 0 ab -0.10633806 02 0 20 -0.08244407 20 0 02 -0.07886765 00 0 22 -0.07573233 bb 0 aa 0.07542127 aa 0 bb 0.07542127 Energy: -192.90377747 CI Coefficients of symmetry 2 ============================= 20 a b0 0.68975234 20 b a0 -0.68975234 02 b a0 0.07345303 02 a b0 -0.07345303 bb a a0 0.07187117 aa b b0 0.07187117 ab b 0a -0.05849562 ba a 0b -0.05849562 00 a b2 -0.05036769 00 b a2 0.05036769 Energy: -192.68043158 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 54.06 10.90 43.04 0.01 REAL TIME * 63.74 SEC DISK USED * 9.62 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: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.50 sec, npass= 1 Memory used: 5.14 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90377747 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 253 Number of N-1 electron functions: 9104 Number of internal configurations: 1771 Number of singly external configurations: 749569 Number of doubly external configurations: 3852383 Total number of contracted configurations: 4603723 Total number of uncontracted configurations: 72692920 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410973 Zeroth-order valence energy: -16.33281953 Zeroth-order total energy: -96.61691338 First-order energy: -96.28686409 Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04645991 -0.01393797 -192.91771544 -0.01393797 -0.72549839 0.46D-01 0.17D+00 6.64 2 1 1 1.20985721 -0.76925337 -193.67303085 -0.75531540 0.00365920 0.60D-03 0.52D-03 7.72 3 1 1 1.19960032 -0.76820268 -193.67198015 0.00105069 -0.00096185 0.11D-04 0.63D-05 8.82 4 1 1 1.20034816 -0.76845250 -193.67222997 -0.00024982 0.00009375 0.25D-06 0.12D-06 9.91 5 1 1 1.20028527 -0.76843408 -193.67221155 0.00001842 -0.00001404 0.59D-08 0.28D-08 11.01 6 1 1 1.20029427 -0.76843680 -193.67221427 -0.00000272 0.00000175 0.16D-09 0.69D-10 12.10 7 1 1 1.20029311 -0.76843645 -193.67221392 0.00000035 -0.00000026 0.44D-11 0.18D-11 13.19 8 1 1 1.20029330 -0.76843650 -193.67221397 -0.00000005 0.00000004 0.13D-12 0.52D-13 14.28 Energies without level shift correction: 8 1 1 1.20029330 -0.70834851 -193.61212598 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00329685 0.00172636 Space S -0.09896397 0.04169966 Space P -0.60608770 0.15686728 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 3.9% 1.8% P 0.2% 40.8% 5.3% Initialization: 45.0% Other: 2.2% Total CPU: 14.3 seconds ===================================== gnormi= 1.00172636 gnorms= 0.04169966 gnormp= 0.15686728 gnorm= 1.20029330 ecorri= -0.00329685 ecorrs= -0.09896397 ecorrp= -0.60608770 ecorr= -0.76843650 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9563273 2222222222222000 -0.1651837 2222222/\22220/\ 0.1372549 2222222//22220\\ 0.1306335 2222222022222020 -0.0824442 2222222202222002 -0.0788675 2222222002222022 -0.0757323 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 0.00172636 -0.00329685 0.76128346 Singles 0.04169966 -0.09896396 -0.21471781 Pairs 0.15686728 -0.60608770 -1.31500215 Total 1.20029330 -0.70834850 -0.76843650 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90377747 Nuclear energy 156.89001588 Kinetic energy 193.37052944 One electron energy -570.14937684 Two electron energy 219.58714699 Virial quotient -1.00156014 Correlation energy -0.76843650 !RSPT2 STATE 1.1 Energy -193.672213972477 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16319266 Dipole moment /Debye 0.00000000 0.00000000 -0.41476719 !RSPT expec <1.1|H|1.1> -193.566124171340 Correlation energy -0.79501028 !RSPT3 STATE 1.1 Energy -193.698787753353 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 93.83 39.77 10.90 43.04 0.01 REAL TIME * 105.50 SEC DISK USED * 9.62 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 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 8 conf 10 CSFs N elec internal: 2850 conf 5594 CSFs N-1 el internal: 2230 conf 7388 CSFs N-2 el internal: 740 conf 4116 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: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.68043158 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D+00 Number of N-2 electron functions: 247 Number of N-1 electron functions: 7388 Number of internal configurations: 1498 Number of singly external configurations: 581284 Number of doubly external configurations: 3750311 Total number of contracted configurations: 4333093 Total number of uncontracted configurations: 64880956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410973 Zeroth-order valence energy: -20.41765448 Zeroth-order total energy: -100.70174833 First-order energy: -91.97868325 Diagonal Coupling coefficients finished. Storage: 1008657 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 374204 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 1.05240539 -0.01572162 -192.69615320 -0.01572162 -0.67595402 0.52D-01 0.14D+00 0.36 2 1 1 1.19745648 -0.75201673 -193.43244831 -0.73629511 -0.00110640 0.20D-03 0.20D-03 1.23 3 1 1 1.20411454 -0.75498957 -193.43542115 -0.00297284 -0.00036153 0.20D-05 0.97D-06 2.09 4 1 1 1.20449944 -0.75511105 -193.43554263 -0.00012147 -0.00001746 0.29D-07 0.19D-07 2.95 5 1 1 1.20452222 -0.75511797 -193.43554955 -0.00000693 -0.00000310 0.10D-08 0.32D-09 3.81 6 1 1 1.20452459 -0.75511867 -193.43555025 -0.00000070 -0.00000028 0.22D-10 0.14D-10 4.67 7 1 1 1.20452487 -0.75511875 -193.43555033 -0.00000008 -0.00000005 0.10D-11 0.35D-12 5.52 Energies without level shift correction: 7 1 1 1.20452487 -0.69376129 -193.37419287 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00609239 0.00331206 Space S -0.11602690 0.05289629 Space P -0.57164200 0.14831652 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 7.1% 3.8% P 0.5% 67.8% 10.9% Initialization: 3.1% Other: 4.9% Total CPU: 5.5 seconds ===================================== gnormi= 1.00331206 gnorms= 0.05289629 gnormp= 0.14831652 gnorm= 1.20452487 ecorri= -0.00609239 ecorrs= -0.11602690 ecorrp= -0.57164200 ecorr= -0.75511875 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9754571 2222222//2222\\0 0.1244845 2222222022222/\0 -0.1038783 2222222/\2222/0\ 0.0748128 2222222//2222\0\ 0.0730552 2222222002222/\2 -0.0712307 2222222202222/0\ 0.0631061 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 0.00331206 -0.00609239 0.74185629 Singles 0.05289629 -0.11602689 -0.25257703 Pairs 0.14831652 -0.57164197 -1.24439801 Total 1.20452487 -0.69376125 -0.75511875 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.68043158 Nuclear energy 156.89001588 Kinetic energy 192.89022276 One electron energy -564.67514019 Two electron energy 214.34957398 Virial quotient -1.00282714 Correlation energy -0.75511875 !RSPT2 STATE 1.2 Energy -193.435550331821 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.01076857 Dipole moment /Debye 0.00000000 0.00000000 -0.02736917 !RSPT expec <1.2|H|1.2> -193.330329795273 Correlation energy -0.78281858 !RSPT3 STATE 1.2 Energy -193.463250160893 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 121.92 28.09 39.77 10.90 43.04 0.01 REAL TIME * 134.81 SEC DISK USED * 9.62 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: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90377747 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 253 Number of N-1 electron functions: 9104 Number of internal configurations: 1771 Number of singly external configurations: 749569 Number of doubly external configurations: 3852383 Total number of contracted configurations: 4603723 Total number of uncontracted configurations: 72692920 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410973 Zeroth-order valence energy: -9.91485841 Zeroth-order total energy: -90.19895226 First-order energy: -102.70482521 Diagonal Coupling coefficients finished. Storage: 1251178 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388004 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 1.04197579 -0.01259274 -192.91637021 -0.01259274 -0.72093103 0.42D-01 0.17D+00 0.40 2 1 1 1.20572935 -0.76438115 -193.66815862 -0.75178841 0.00317394 0.40D-03 0.47D-03 1.49 3 1 1 1.19568278 -0.76319116 -193.66696863 0.00118999 -0.00084472 0.61D-05 0.45D-05 2.59 4 1 1 1.19636350 -0.76341458 -193.66719205 -0.00022342 0.00007499 0.10D-06 0.75D-07 3.69 5 1 1 1.19631310 -0.76339976 -193.66717723 0.00001482 -0.00001081 0.20D-08 0.14D-08 4.79 6 1 1 1.19631950 -0.76340167 -193.66717914 -0.00000191 0.00000123 0.42D-10 0.29D-10 5.89 7 1 1 1.19631880 -0.76340146 -193.66717893 0.00000021 -0.00000017 0.10D-11 0.65D-12 6.98 8 1 1 1.19631890 -0.76340149 -193.66717896 -0.00000003 0.00000002 0.25D-13 0.17D-13 8.07 Energies without level shift correction: 8 1 1 1.19631890 -0.70450582 -193.60828329 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00317554 0.00157472 Space S -0.09602756 0.03845704 Space P -0.60530272 0.15628714 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 7.1% 3.2% P 0.4% 72.2% 9.2% Initialization: 2.2% Other: 4.1% Total CPU: 8.1 seconds ===================================== gnormi= 1.00157472 gnorms= 0.03845704 gnormp= 0.15628714 gnorm= 1.19631890 ecorri= -0.00317554 ecorrs= -0.09602756 ecorrp= -0.60530272 ecorr= -0.76340149 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9563273 2222222222222000 -0.1651837 2222222/\22220/\ 0.1372549 2222222//22220\\ 0.1306335 2222222022222020 -0.0824442 2222222202222002 -0.0788675 2222222002222022 -0.0757323 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 0.00157472 -0.00317554 0.75651947 Singles 0.03845704 -0.09602756 -0.20811066 Pairs 0.15628714 -0.60530272 -1.31181030 Total 1.19631890 -0.70450582 -0.76340149 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90377747 Nuclear energy 156.89001588 Kinetic energy 193.41521858 One electron energy -570.29248111 Two electron energy 219.73528628 Virial quotient -1.00130269 Correlation energy -0.76340149 !RSPT2 STATE 1.1 Energy -193.667178961742 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.17103796 Dipole moment /Debye 0.00000000 0.00000000 -0.43470667 !RSPT expec <1.1|H|1.1> -193.567908368118 Correlation energy -0.79451233 !RSPT3 STATE 1.1 Energy -193.698289804176 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 155.49 33.56 28.09 39.77 10.90 43.04 0.01 REAL TIME * 169.76 SEC DISK USED * 9.62 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 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 8 conf 10 CSFs N elec internal: 2850 conf 5594 CSFs N-1 el internal: 2230 conf 7388 CSFs N-2 el internal: 740 conf 4116 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: 11 ( 6 1 4 0 ) Number of active orbitals: 5 ( 0 2 1 2 ) Number of external orbitals: 347 ( 118 70 103 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.68043158 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D+00 Number of N-2 electron functions: 247 Number of N-1 electron functions: 7388 Number of internal configurations: 1498 Number of singly external configurations: 581284 Number of doubly external configurations: 3750311 Total number of contracted configurations: 4333093 Total number of uncontracted configurations: 64880956 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410973 Zeroth-order valence energy: -14.20119540 Zeroth-order total energy: -94.48528925 First-order energy: -98.19514233 Diagonal Coupling coefficients finished. Storage: 1008657 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 374204 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 1.04547575 -0.01364272 -192.69407430 -0.01364272 -0.66823318 0.45D-01 0.14D+00 0.36 2 1 1 1.18855387 -0.74143442 -193.42186600 -0.72779169 -0.00110702 0.14D-03 0.18D-03 1.22 3 1 1 1.19510141 -0.74429629 -193.42472787 -0.00286187 -0.00031683 0.11D-05 0.76D-06 2.08 4 1 1 1.19545696 -0.74440769 -193.42483927 -0.00011140 -0.00001579 0.13D-07 0.85D-08 2.95 5 1 1 1.19547576 -0.74441339 -193.42484497 -0.00000570 -0.00000238 0.23D-09 0.11D-09 3.81 6 1 1 1.19547745 -0.74441388 -193.42484546 -0.00000049 -0.00000021 0.39D-11 0.23D-11 4.67 7 1 1 1.19547761 -0.74441393 -193.42484551 -0.00000004 -0.00000003 0.93D-13 0.43D-13 5.53 Energies without level shift correction: 7 1 1 1.19547761 -0.68577065 -193.36620223 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00575647 0.00285786 Space S -0.11047156 0.04610712 Space P -0.56954261 0.14651263 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.0% S 6.9% 3.4% P 0.7% 68.2% 10.7% Initialization: 2.9% Other: 5.2% Total CPU: 5.5 seconds ===================================== gnormi= 1.00285786 gnorms= 0.04610712 gnormp= 0.14651263 gnorm= 1.19547761 ecorri= -0.00575647 ecorrs= -0.11047156 ecorrp= -0.56954261 ecorr= -0.74441393 Reference coefficients greater than 0.0500000 ============================================= 2222222202222/\0 0.9754571 2222222//2222\\0 0.1244845 2222222022222/\0 -0.1038783 2222222/\2222/0\ 0.0748128 2222222//2222\0\ 0.0730552 2222222002222/\2 -0.0712307 2222222202222/0\ 0.0631061 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 0.00285786 -0.00575647 0.73191643 Singles 0.04610712 -0.11047156 -0.23983694 Pairs 0.14651263 -0.56954259 -1.23649342 Total 1.19547761 -0.68577061 -0.74441393 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.68043158 Nuclear energy 156.89001588 Kinetic energy 192.84274131 One electron energy -564.55258055 Two electron energy 214.23771917 Virial quotient -1.00301854 Correlation energy -0.74441393 !RSPT2 STATE 1.2 Energy -193.424845508206 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.01273493 Dipole moment /Debye 0.00000000 0.00000000 -0.03236685 !RSPT expec <1.2|H|1.2> -193.332951714941 Correlation energy -0.78007322 !RSPT3 STATE 1.2 Energy -193.460504797719 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.07 500 700 610 900 950 970 1000 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 183.55 28.07 33.56 28.09 39.77 10.90 43.04 0.01 REAL TIME * 199.04 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.460504797719 RS3 RS3 RS3 RS3 MULTI -193.46050480 -193.69828980 -193.46325016 -193.69878775 -192.68043158 ********************************************************************************************************************************** Molpro calculation terminated