Working directory : /state/partition1/1197437/molpro.0zfkNfLyh1/ Global scratch directory : /state/partition1/1197437/molpro.0zfkNfLyh1/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197437/molpro.0zfkNfLyh1/ id : irsamc Nodes nprocs compute-15-0.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 ***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A2 singlet state memory,2000,m file,2,cycloprop_sa4cas7_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 1.27491826 -1.86930519 C 0.00000000 -1.27491826 -1.86930519 C 0.00000000 0.00000000 0.51814554 O 0.00000000 0.00000000 2.79326776 H 0.00000000 2.92791371 -3.05679837 H 0.00000000 -2.92791371 -3.05679837} BASIS=AVTZ INT {MULTI occ,8,4,5,1 closed,8,0,3,0 wf,28,1,0 wf,28,4,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,4,0} {RS3,shift=0.3 wf,28,4,0 state,1,2} {RS3,shift=0.3 wf,28,4,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,4,0} {RS3,shift=0.3,ipea=0.25 wf,28,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,4,0 state,1,3} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.12 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 A2 sin 64 bit serial version DATE: 02-Feb-22 TIME: 23:32:31 ********************************************************************************************************************************** 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 cycloprop_sa4cas7_avtz_a2.wfu assigned. Implementation=df Size= 17.37 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 = 28.00000000 _PROGRAM = MULTI _DMX(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -1.68759470 -0.83043012 -0.50698950 0.82948523 _ENERGY(1:4) = -189.63028186 -189.42309730 -189.37044445 -189.35034070 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 95.53596772 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml _PGROUP = C2v _TIME = 13:06:07 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 6.25214962 6.25214962 6.25214962 6.25214962 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 0.44107890 -0.00000000 0.00225150 -0.02896759 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 8 17.37 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.34 SEC DISK USED * 28.85 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 1.274918260 -1.869305190 2 C 6.00 0.000000000 -1.274918260 -1.869305190 3 C 6.00 0.000000000 0.000000000 0.518145540 4 O 8.00 0.000000000 0.000000000 2.793267760 5 H 1.00 0.000000000 2.927913710 -3.056798370 6 H 1.00 0.000000000 -2.927913710 -3.056798370 Bond lengths in Bohr (Angstrom) 1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599 ( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807) 3-4 2.275122220 ( 1.203942831) Bond angles 1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755 2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028 3-2-6 153.79562028 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 ) NUCLEAR REPULSION ENERGY 95.53596772 Eigenvalues of metric 1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02 2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01 3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02 4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 548.667 MB (compressed) written to integral file ( 60.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.24 SEC, REAL TIME: 1.61 SEC SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 SEC, REAL TIME: 1.25 SEC FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 468.54 500 700 610 900 950 970 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 8 17.37 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 6.67 6.55 0.01 REAL TIME * 7.99 SEC DISK USED * 1.55 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: 11 ( 8 0 3 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 152 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 3 Number of CSFs: 128 (304 determinants, 1225 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual ) Total number of variables: 2358 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 -189.44354108 -189.44354108 -0.00000000 0.00000000 0.00000000 0.00000000 0.21E-07 1.19 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-09) Final energy: -189.44354108 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99825 2.1 2.00000 0.00000 3 1 s 1.00041 3.1 2.00000 0.00000 1 1 s 1.00003 4.1 2.00000 0.00000 3 2 s 0.43456 3 1 pz 0.25969 4 2 s 0.82012 5.1 2.00000 0.00000 1 2 s 0.75053 1 1 py -0.32513 3 2 s 0.35743 3 1 pz -0.33412 6.1 2.00000 0.00000 1 2 s -0.39655 1 1 pz 0.46660 3 2 s 0.48480 4 2 s -0.29442 4 1 pz -0.36403 5 1 s -0.51393 5 3 s 0.26886 7.1 2.00000 0.00000 1 1 py -0.39334 3 1 pz -0.41537 4 2 s 0.33822 4 1 pz 0.62498 5 1 s -0.43943 8.1 2.00000 0.00000 1 1 pz 0.44163 1 1 py 0.76009 3 1 pz -0.30936 4 1 pz 0.29089 5 1 s 0.34130 1.2 1.00000 0.00000 1 1 px 0.55626 3 1 px 0.50750 4 1 px 0.41759 2.2 1.00000 0.00000 1 1 px 0.53492 4 1 px -0.74474 3.2 1.00000 0.00000 1 1 px -0.41617 3 1 px 0.87378 4 1 px -0.54339 4.2 1.00000 0.00000 1 4 px -0.44417 3 4 px -0.74414 1.3 2.00000 0.00000 1 1 s 1.00048 2.3 2.00000 0.00000 1 2 s 0.73232 1 1 py 0.35351 3 1 py 0.26161 5 1 s 0.62658 5 3 s -0.30659 3.3 2.00000 0.00000 1 1 pz 0.56968 3 1 py 0.62034 4 1 py 0.27980 5 1 s -0.48577 5 3 s 0.27172 4.3 1.00000 0.00000 1 4 s -0.30327 1 1 pz -0.34804 4 1 py 0.89784 5.3 1.00000 0.00000 1 4 s 0.34563 1 5 s 2.48454 1 3 py -0.63530 1 3 pz 0.58749 1 4 py -1.39491 1 4 pz 1.02264 5 3 s 0.63943 5 4 s 3.19450 1.4 1.00000 0.00000 1 1 px 1.20320 CI Coefficients of symmetry 1 ============================= 2200 20 0 0.93459329 2ab0 20 0 -0.18546400 2ba0 20 0 0.18546400 2000 20 2 -0.10193199 ab00 20 2 0.09215991 ba00 20 2 -0.09215991 2020 20 0 -0.08288980 0220 20 0 -0.07195178 0200 20 2 -0.06668083 ba20 20 0 0.05715251 ab20 20 0 -0.05715251 Energy: -189.63028186 CI Coefficients of symmetry 4 ============================= 2a00 2b 0 -0.00174720 -0.01666529 0.68204289 2b00 2a 0 0.00174720 0.01666529 -0.68204289 220b a0 0 0.12322513 0.67773339 0.01692286 220a b0 0 -0.12322513 -0.67773339 -0.01692286 22a0 b0 0 -0.66993971 0.11818778 0.00165490 22b0 a0 0 0.66993971 -0.11818778 -0.00165490 a220 b0 0 -0.10896543 0.01580513 -0.00020057 b220 a0 0 0.10896543 -0.01580513 0.00020057 aba0 2b 0 0.00057730 -0.00277910 0.10863843 bab0 2a 0 0.00057730 -0.00277910 0.10863843 bba0 2a 0 0.00026531 0.00231082 -0.09696276 aab0 2b 0 0.00026531 0.00231082 -0.09696276 2bab a0 0 -0.01392599 -0.07319819 -0.00200016 2aba b0 0 -0.01392599 -0.07319819 -0.00200016 0b20 2a 0 -0.00013601 -0.00170033 0.06895135 0a20 2b 0 0.00013601 0.00170033 -0.06895135 aba0 b0 2 -0.06432268 0.01414577 0.00034578 bab0 a0 2 -0.06432268 0.01414577 0.00034578 a200 b0 2 0.06419154 -0.03657072 -0.00013485 b200 a0 2 -0.06419154 0.03657072 0.00013485 02a0 b0 2 0.06261408 -0.01270983 -0.00019237 02b0 a0 2 -0.06261408 0.01270983 0.00019237 2b00 a0 2 -0.05541000 0.03294035 -0.00109810 2a00 b0 2 0.05541000 -0.03294035 0.00109810 20a0 b0 2 0.05507232 -0.01328828 0.00011975 20b0 a0 2 -0.05507232 0.01328828 -0.00011975 baa0 b0 2 0.05230160 -0.00962487 -0.00005960 abb0 a0 2 0.05230160 -0.00962487 -0.00005960 020b a0 2 -0.00939655 -0.05225663 -0.00132967 020a b0 2 0.00939655 0.05225663 0.00132967 2abb a0 0 0.01832415 0.05211187 0.00072365 2baa b0 0 0.01832415 0.05211187 0.00072365 ab0a b0 2 -0.00873805 -0.05122713 -0.00136720 ba0b a0 2 -0.00873805 -0.05122713 -0.00136720 Energy: -189.42309730 -189.37044445 -189.35034070 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.630281862620 Nuclear energy 95.53596772 Kinetic energy 190.03724054 One electron energy -447.43956147 Two electron energy 162.27331189 Virial ratio 1.99785853 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68759470 Dipole moment /Debye 0.00000000 0.00000000 -4.28915694 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -189.423097298740 Nuclear energy 95.53596772 Kinetic energy 190.08457448 One electron energy -446.83409810 Two electron energy 161.87503308 Virial ratio 1.99652009 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.83043011 Dipole moment /Debye 0.00000000 0.00000000 -2.11060457 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -189.370444453050 Nuclear energy 95.53596772 Kinetic energy 188.57191591 One electron energy -441.74737701 Two electron energy 156.84096484 Virial ratio 2.00423461 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.50698938 Dipole moment /Debye 0.00000000 0.00000000 -1.28855407 Results for state 3.4 ===================== !MCSCF STATE 3.4 Energy -189.350340704544 Nuclear energy 95.53596772 Kinetic energy 188.76026119 One electron energy -441.09668297 Two electron energy 156.21037455 Virial ratio 2.00312608 !MCSCF STATE 3.4 Dipole moment 0.00000000 0.00000000 0.82948528 Dipole moment /Debye 0.00000000 0.00000000 2.10820320 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -1.687594702393 au = -4.289156943709 Debye !MCSCF expec <1.4|DMZ|1.4> -0.830430112593 au = -2.110604565563 Debye !MCSCF expec <2.4|DMZ|2.4> -0.506989382400 au = -1.288554074521 Debye !MCSCF expec <3.4|DMZ|3.4> 0.829485279519 au = 2.108203196721 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68391 4 1 s 0.99825 2.1 2.00000 -11.39046 3 1 s 1.00041 3.1 2.00000 -11.35037 1 1 s 1.00003 4.1 2.00000 -1.49152 3 2 s 0.43456 3 1 pz 0.25969 4 2 s 0.82012 5.1 2.00000 -1.26033 1 2 s 0.75053 1 1 py -0.32513 3 2 s 0.35743 3 1 pz -0.33412 6.1 2.00000 -0.83985 1 2 s -0.39655 1 1 pz 0.46660 3 2 s 0.48480 4 2 s -0.29442 4 1 pz -0.36403 5 1 s -0.51393 5 3 s 0.26886 7.1 2.00000 -0.77679 1 1 py -0.39334 3 1 pz -0.41537 4 2 s 0.33822 4 1 pz 0.62498 5 1 s -0.43943 8.1 2.00000 -0.60844 1 1 pz 0.44163 1 1 py 0.76009 3 1 pz -0.30936 4 1 pz 0.29089 5 1 s 0.34130 1.2 1.91589 -0.64417 1 1 px 0.35097 3 1 px 0.50427 4 1 px 0.64289 2.2 1.72216 -0.45428 1 1 px 0.68362 4 1 px -0.57154 3.2 0.25523 0.06028 1 4 px -0.45505 3 1 px 0.34134 3 4 px -0.66369 4.2 0.30142 0.10963 1 1 px -0.46854 3 1 px 0.81108 3 4 px 0.37476 4 1 px -0.53581 1.3 2.00000 -11.34880 1 1 s 1.00048 2.3 2.00000 -0.86039 1 2 s 0.73232 1 1 py 0.35351 3 1 py 0.26161 5 1 s 0.62658 5 3 s -0.30659 3.3 2.00000 -0.62786 1 1 pz 0.56968 3 1 py 0.62034 4 1 py 0.27980 5 1 s -0.48577 5 3 s 0.27172 4.3 1.49868 -0.41638 1 4 s -0.30267 1 1 pz -0.34789 4 1 py 0.89769 5.3 0.25088 0.03098 1 4 s 0.34616 1 5 s 2.48436 1 3 py -0.63569 1 3 pz 0.58765 1 4 py -1.39486 1 4 pz 1.02259 5 3 s 0.63973 5 4 s 3.19440 1.4 0.05574 0.13906 1 1 px 1.20320 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 ============================= 2200 20 0 0.92964303 2a0b 20 0 -0.17211073 2b0a 20 0 0.17211073 2000 20 2 -0.15534153 0202 20 0 -0.09758421 a20b 20 0 0.09264022 b20a 20 0 -0.09264022 ba00 20 2 -0.06078192 ab00 20 2 0.06078192 Energy: -189.63028186 CI Coefficients of symmetry 4 ============================= 2a00 2b 0 -0.00124593 -0.01564356 0.63063768 2b00 2a 0 0.00124593 0.01564356 -0.63063768 22a0 b0 0 -0.31381572 -0.61519360 -0.01572469 22b0 a0 0 0.31381572 0.61519360 0.01572469 220b a0 0 0.60518339 -0.31120803 -0.00656956 220a b0 0 -0.60518339 0.31120803 0.00656956 a200 2b 0 0.00169709 0.00579399 -0.26404105 b200 2a 0 -0.00169709 -0.00579399 0.26404105 ab0a 2b 0 0.00061506 -0.00287359 0.10445861 ba0b 2a 0 0.00061506 -0.00287359 0.10445861 a202 b0 0 -0.09508689 0.02204487 0.00031982 b202 a0 0 0.09508689 -0.02204487 -0.00031982 aa0b 2b 0 0.00022664 0.00212072 -0.09145946 bb0a 2a 0 0.00022664 0.00212072 -0.09145946 200a b0 2 0.08385255 -0.04176861 -0.00062987 200b a0 2 -0.08385255 0.04176861 0.00062987 2a00 b0 2 0.07443059 -0.04332647 0.00098596 2b00 a0 2 -0.07443059 0.04332647 -0.00098596 20b0 a0 2 -0.03845445 -0.06797728 -0.00187338 20a0 b0 2 0.03845445 0.06797728 0.00187338 0a02 2b 0 0.00010991 0.00160568 -0.06309464 0b02 2a 0 -0.00010991 -0.00160568 0.06309464 a000 2b 2 -0.00036125 -0.00121031 0.05393450 b000 2a 2 0.00036125 0.00121031 -0.05393450 2aab b0 0 0.00573901 0.05359110 0.00109129 2bba a0 0 0.00573901 0.05359110 0.00109129 Energy: -189.42309730 -189.37044445 -189.35034070 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 8.96 2.28 6.55 0.01 REAL TIME * 10.40 SEC DISK USED * 1.55 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: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.55 sec, npass= 1 Memory used: 1.60 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63028186 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.78D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -14.15195756 Zeroth-order total energy: -122.25898350 First-order energy: -67.37129836 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05651605 -0.01695482 -189.64723668 -0.01695482 -0.62350421 0.57D-01 0.12D+00 1.46 2 1 1 1.16616093 -0.65444480 -190.28472666 -0.63748999 0.00624462 0.91D-03 0.49D-03 2.55 3 1 1 1.15946818 -0.65499129 -190.28527315 -0.00054649 -0.00171867 0.34D-04 0.87D-05 3.64 4 1 1 1.15987018 -0.65517247 -190.28545433 -0.00018118 0.00023573 0.16D-05 0.34D-06 4.70 5 1 1 1.15984397 -0.65516698 -190.28544885 0.00000548 -0.00004954 0.88D-07 0.15D-07 5.78 6 1 1 1.15984720 -0.65516807 -190.28544994 -0.00000109 0.00000944 0.52D-08 0.80D-09 6.86 7 1 1 1.15984703 -0.65516803 -190.28544989 0.00000005 -0.00000209 0.32D-09 0.46D-10 7.92 Energies without level shift correction: 7 1 1 1.15984703 -0.60721392 -190.23749578 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00392134 0.00186608 Space S -0.12489108 0.04999207 Space P -0.47840149 0.10798888 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.4% S 16.2% 9.8% P 0.3% 52.1% 1.5% Initialization: 11.4% Other: 3.3% Total CPU: 7.9 seconds ===================================== gnormi= 1.00186608 gnorms= 0.04999207 gnormp= 0.10798888 gnorm= 1.15984703 ecorri= -0.00392134 ecorrs= -0.12489108 ecorrp= -0.47840149 ecorr= -0.65516803 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9296430 222222/0\22200 -0.2434014 22222200022202 -0.1553415 22222/20\22200 0.1310130 22222020222200 -0.0975842 22222/\0022202 0.0859589 222222/\022200 -0.0666022 22222/\0222200 -0.0647378 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 15.3 15.3 1 1 1 0.08884960 58 1.4 1.4 12.3 12.3 1 1 1 0.08211303 58 1.4 1.4 12.3 15.3 1 1 1 -0.07255310 29 2.2 2.2 15.3 15.3 1 1 1 0.06715420 29 2.2 2.2 12.3 12.3 1 1 1 0.06282644 58 1.4 1.4 15.3 17.3 1 1 1 0.05719934 29 2.2 2.2 12.3 15.3 1 1 1 -0.05531587 58 1.4 1.4 17.3 17.3 1 1 1 0.05347264 58 1.4 1.4 12.3 17.3 1 1 1 -0.05171237 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 0.00186608 -0.00392134 0.64670655 Singles 0.04999207 -0.12489145 -0.26950886 Pairs 0.10798888 -0.47840166 -1.03236572 Total 1.15984703 -0.60721445 -0.65516803 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63028186 Nuclear energy 95.53596772 Kinetic energy 189.93441577 One electron energy -446.39169461 Two electron energy 160.57027700 Virial quotient -1.00184819 Correlation energy -0.65516803 !RSPT2 STATE 1.1 Energy -190.285449887697 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.56744386 Dipole moment /Debye 0.00000000 0.00000000 -3.98378396 !RSPT expec <1.1|H|1.1> -190.203199616423 Correlation energy -0.66449728 !RSPT3 STATE 1.1 Energy -190.294779138977 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 41.02 32.06 2.28 6.55 0.01 REAL TIME * 43.00 SEC DISK USED * 1.55 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -13.83412181 Zeroth-order total energy: -121.94114775 First-order energy: -67.48194955 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.06262428 -0.01878728 -189.44188458 -0.01878728 -0.62258894 0.63D-01 0.12D+00 0.70 2 1 1 1.18019468 -0.66686697 -190.08996427 -0.64807969 0.00260579 0.78D-03 0.45D-03 1.72 3 1 1 1.17389516 -0.66696492 -190.09006222 -0.00009795 -0.00114632 0.31D-04 0.66D-05 2.74 4 1 1 1.17443282 -0.66716269 -190.09025999 -0.00019777 0.00008800 0.19D-05 0.31D-06 3.75 5 1 1 1.17440754 -0.66715654 -190.09025383 0.00000615 -0.00002566 0.17D-06 0.17D-07 4.76 6 1 1 1.17441525 -0.66715890 -190.09025619 -0.00000236 0.00000327 0.17D-07 0.16D-08 5.78 7 1 1 1.17441521 -0.66715891 -190.09025621 -0.00000002 -0.00000105 0.19D-08 0.15D-09 6.79 Energies without level shift correction: 7 1 1 1.17441521 -0.61483435 -190.03793165 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00649048 0.00442996 Space S -0.13305618 0.05971156 Space P -0.47528769 0.11027370 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 18.1% 10.6% P 0.1% 57.0% 1.5% Initialization: 1.9% Other: 4.1% Total CPU: 6.8 seconds ===================================== gnormi= 1.00442996 gnorms= 0.05971156 gnormp= 0.11027370 gnorm= 1.17441521 ecorri= -0.00649048 ecorrs= -0.13305618 ecorrp= -0.47528769 ecorr= -0.66715891 Reference coefficients greater than 0.0500000 ============================================= 22222220/22\00 0.8558585 2222222/022\00 0.4438026 22222/20222\00 0.1344734 22222200/22\02 -0.1185855 222222/0022\02 -0.1052603 22222/\0/22\02 0.0875036 22222/2/\22\00 0.0689148 22222/20022\02 -0.0607480 2222220/022\02 -0.0543826 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 0.00442996 -0.00649048 0.65307352 Singles 0.05971156 -0.13305637 -0.28875966 Pairs 0.11027370 -0.47528777 -1.03147277 Total 1.17441521 -0.61483462 -0.66715891 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.42309730 Nuclear energy 95.53596772 Kinetic energy 190.20753701 One electron energy -445.92792512 Two electron energy 160.30170119 Virial quotient -0.99938341 Correlation energy -0.66715891 !RSPT2 STATE 1.4 Energy -190.090256210440 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.78284226 Dipole moment /Debye 0.00000000 0.00000000 -1.98965624 !RSPT expec <1.4|H|1.4> -189.988921234379 Correlation energy -0.66451263 !RSPT3 STATE 1.4 Energy -190.087609925877 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 70.86 29.83 32.06 2.28 6.55 0.01 REAL TIME * 73.32 SEC DISK USED * 1.55 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37044445 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -17.03601989 Zeroth-order total energy: -125.14304583 First-order energy: -64.22739863 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 2 1.05857437 -0.01757231 -189.38801676 -0.01757231 -0.57153834 0.59D-01 0.96D-01 1.35 2 1 2 1.16121004 -0.63651333 -190.00695778 -0.61894102 -0.00125228 0.39D-03 0.11D-03 2.43 3 1 2 1.16504926 -0.63871290 -190.00915735 -0.00219957 -0.00065885 0.73D-05 0.85D-06 3.50 4 1 2 1.16525543 -0.63878796 -190.00923241 -0.00007506 -0.00002077 0.46D-06 0.19D-07 4.57 5 1 2 1.16527866 -0.63879533 -190.00923978 -0.00000737 -0.00001046 0.17D-07 0.16D-08 5.64 6 1 2 1.16528113 -0.63879608 -190.00924054 -0.00000075 -0.00000041 0.22D-08 0.43D-10 6.82 7 1 2 1.16528198 -0.63879634 -190.00924079 -0.00000025 -0.00000033 0.88D-10 0.83D-11 8.05 Energies without level shift correction: 7 1 2 1.16528198 -0.58921175 -189.95965620 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01000685 0.00647112 Space S -0.14484080 0.05975983 Space P -0.43436410 0.09905102 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.3% S 16.5% 9.7% P 0.2% 52.8% 2.0% Initialization: 1.7% Other: 3.7% Total CPU: 8.0 seconds ===================================== gnormi= 1.00647112 gnorms= 0.05975983 gnormp= 0.09905102 gnorm= 1.16528198 ecorri= -0.01000685 ecorrs= -0.14484080 ecorrp= -0.43436410 ecorr= -0.63879634 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\00 0.8700155 22222220/22\00 -0.4401148 2222220/022\02 -0.0961350 222222//\22\00 -0.0928225 22222/\/022\02 0.0744571 2222220/222\00 -0.0622997 222222/0022\02 0.0612728 2222202/222\00 -0.0596864 22222200/22\02 0.0590700 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00647112 -0.01000685 0.61709836 Singles 0.05975983 -0.14484077 -0.31405947 Pairs 0.09905102 -0.43436408 -0.94183523 Total 1.16528198 -0.58921170 -0.63879634 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37044445 Nuclear energy 95.53596772 Kinetic energy 189.39302613 One electron energy -442.01875154 Two electron energy 156.47354304 Virial quotient -1.00325363 Correlation energy -0.63879634 !RSPT2 STATE 2.4 Energy -190.009240790825 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.62561325 Dipole moment /Debye 0.00000000 0.00000000 -1.59004612 !RSPT expec <2.4|H|2.4> -189.922162670421 Correlation energy -0.64290732 !RSPT3 STATE 2.4 Energy -190.013351776766 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 107.55 36.70 29.83 32.06 2.28 6.55 0.01 REAL TIME * 110.72 SEC DISK USED * 1.55 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.35034070 2 -189.37044445 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.96D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -17.48877512 Zeroth-order total energy: -125.59580106 First-order energy: -63.75453965 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 3 1.04797936 -0.01439381 -189.36473451 -0.01439381 -0.55599267 0.48D-01 0.98D-01 2.00 2 1 3 1.14995393 -0.61638846 -189.96672916 -0.60199465 -0.00227619 0.18D-03 0.15D-03 3.23 3 1 3 1.15490886 -0.61872116 -189.96906187 -0.00233271 -0.00043741 0.35D-05 0.74D-06 4.44 4 1 3 1.15517061 -0.61880718 -189.96914789 -0.00008602 -0.00002774 0.95D-07 0.23D-07 5.68 5 1 3 1.15519089 -0.61881344 -189.96915414 -0.00000626 -0.00000554 0.51D-08 0.60D-09 6.90 6 1 3 1.15519295 -0.61881406 -189.96915476 -0.00000062 -0.00000054 0.25D-09 0.45D-10 8.11 7 1 3 1.15519340 -0.61881419 -189.96915490 -0.00000013 -0.00000013 0.16D-10 0.19D-11 9.33 Energies without level shift correction: 7 1 3 1.15519340 -0.57225617 -189.92259688 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00595412 0.00285210 Space S -0.12073164 0.04997552 Space P -0.44557041 0.10236578 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.2% S 15.8% 9.2% P 0.2% 49.5% 2.0% Initialization: 1.6% Other: 3.4% Total CPU: 9.3 seconds ===================================== gnormi= 1.00285210 gnorms= 0.04997552 gnormp= 0.10236578 gnorm= 1.15519340 ecorri= -0.00595412 ecorrs= -0.12073164 ecorrp= -0.44557041 ecorr= -0.61881419 Reference coefficients greater than 0.0500000 ============================================= 222222/00222\0 0.8918570 22222/200222\0 -0.3734088 22222//0\222\0 -0.1584127 22222/\0/222\0 0.1174570 222220/02222\0 -0.0892296 22222/000222\2 0.0762745 22222//\0222\0 -0.0584378 22222020/222\0 0.0508114 RESULTS FOR STATE 3.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00285210 -0.00595412 0.60593708 Singles 0.04997552 -0.12073162 -0.26110840 Pairs 0.10236578 -0.44557040 -0.96364287 Total 1.15519340 -0.57225614 -0.61881419 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.35034070 Nuclear energy 95.53596772 Kinetic energy 189.55620532 One electron energy -441.39210573 Two electron energy 155.88698312 Virial quotient -1.00217851 Correlation energy -0.61881419 !RSPT2 STATE 3.4 Energy -189.969154895497 Properties without orbital relaxation: !RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.85942841 Dipole moment /Debye 0.00000000 0.00000000 2.18430605 !RSPT expec <3.4|H|3.4> -189.896730165417 Correlation energy -0.63118551 !RSPT3 STATE 3.4 Energy -189.981526218118 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 145.51 37.94 36.70 29.83 32.06 2.28 6.55 0.01 REAL TIME * 149.39 SEC DISK USED * 1.55 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: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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 -189.63028186 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.78D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -9.24299413 Zeroth-order total energy: -117.35002007 First-order energy: -72.28026179 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05005499 -0.01501650 -189.64529836 -0.01501650 -0.61701754 0.50D-01 0.12D+00 0.97 2 1 1 1.16112899 -0.64813138 -190.27841324 -0.63311488 0.00518720 0.60D-03 0.43D-03 2.26 3 1 1 1.15435893 -0.64830467 -190.27858653 -0.00017329 -0.00139921 0.18D-04 0.58D-05 3.55 4 1 1 1.15478515 -0.64847331 -190.27875518 -0.00016864 0.00016356 0.61D-06 0.18D-06 4.85 5 1 1 1.15475547 -0.64846564 -190.27874750 0.00000767 -0.00003191 0.26D-07 0.61D-08 6.15 6 1 1 1.15475959 -0.64846692 -190.27874878 -0.00000128 0.00000521 0.12D-08 0.25D-09 7.44 7 1 1 1.15475921 -0.64846680 -190.27874867 0.00000011 -0.00000104 0.57D-10 0.11D-10 8.75 8 1 1 1.15475928 -0.64846683 -190.27874869 -0.00000002 0.00000020 0.29D-11 0.53D-12 10.05 Energies without level shift correction: 8 1 1 1.15475928 -0.60203904 -190.23232090 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00383138 0.00177042 Space S -0.12045889 0.04540563 Space P -0.47774878 0.10758323 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 18.1% 10.9% P 0.3% 57.0% 1.6% Initialization: 1.7% Other: 4.1% Total CPU: 10.1 seconds ===================================== gnormi= 1.00177042 gnorms= 0.04540563 gnormp= 0.10758323 gnorm= 1.15475928 ecorri= -0.00383138 ecorrs= -0.12045889 ecorrp= -0.47774878 ecorr= -0.64846683 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9296430 222222/0\22200 -0.2434014 22222200022202 -0.1553415 22222/20\22200 0.1310130 22222020222200 -0.0975842 22222/\0022202 0.0859589 222222/\022200 -0.0666022 22222/\0222200 -0.0647378 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 15.3 15.3 1 1 1 0.06646467 58 1.4 1.4 12.3 12.3 1 1 1 0.06343203 58 1.4 1.4 12.3 15.3 1 1 1 -0.05492493 29 2.2 2.2 15.3 15.3 1 1 1 0.05071952 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 0.00177042 -0.00383138 0.64021309 Singles 0.04540563 -0.12045885 -0.25949673 Pairs 0.10758323 -0.47774876 -1.02918318 Total 1.15475928 -0.60203899 -0.64846683 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63028186 Nuclear energy 95.53596772 Kinetic energy 190.00550130 One electron energy -446.51223106 Two electron energy 160.69751465 Virial quotient -1.00143810 Correlation energy -0.64846683 !RSPT2 STATE 1.1 Energy -190.278748687741 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.59489596 Dipole moment /Debye 0.00000000 0.00000000 -4.05355568 !RSPT expec <1.1|H|1.1> -190.204458145389 Correlation energy -0.66303536 !RSPT3 STATE 1.1 Energy -190.293317223628 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 185.49 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01 REAL TIME * 190.16 SEC DISK USED * 1.55 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: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.84D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-01 FXMAX= 0.28D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -9.17166371 Zeroth-order total energy: -117.27868965 First-order energy: -72.14440765 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 1.05118877 -0.01535663 -189.43845393 -0.01535663 -0.60850140 0.51D-01 0.11D+00 0.93 2 1 1 1.16600267 -0.64935595 -190.07245325 -0.63399932 0.00202231 0.41D-03 0.34D-03 2.16 3 1 1 1.15971778 -0.64904414 -190.07214144 0.00031181 -0.00083006 0.76D-05 0.32D-05 3.38 4 1 1 1.16019283 -0.64920521 -190.07230251 -0.00016107 0.00004896 0.17D-06 0.67D-07 4.62 5 1 1 1.16016209 -0.64919635 -190.07229364 0.00000887 -0.00001156 0.48D-08 0.13D-08 5.84 6 1 1 1.16016733 -0.64919793 -190.07229522 -0.00000158 0.00000101 0.15D-09 0.43D-10 7.07 7 1 1 1.16016690 -0.64919780 -190.07229509 0.00000013 -0.00000023 0.55D-11 0.11D-11 8.28 8 1 1 1.16016700 -0.64919783 -190.07229512 -0.00000003 0.00000002 0.20D-12 0.48D-13 9.51 Energies without level shift correction: 8 1 1 1.16016700 -0.60114773 -190.02424502 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00580737 0.00341946 Space S -0.12432976 0.04933928 Space P -0.47101060 0.10740826 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 18.1% 10.8% P 0.1% 56.7% 2.0% Initialization: 1.7% Other: 4.0% Total CPU: 9.5 seconds ===================================== gnormi= 1.00341946 gnorms= 0.04933928 gnormp= 0.10740826 gnorm= 1.16016700 ecorri= -0.00580737 ecorrs= -0.12432976 ecorrp= -0.47101060 ecorr= -0.64919783 Reference coefficients greater than 0.0500000 ============================================= 22222220/22\00 0.8558585 2222222/022\00 0.4438026 22222/20222\00 0.1344734 22222200/22\02 -0.1185855 222222/0022\02 -0.1052603 22222/\0/22\02 0.0875036 22222/2/\22\00 0.0689148 22222/20022\02 -0.0607480 2222220/022\02 -0.0543826 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 0.00341946 -0.00580737 0.63665470 Singles 0.04933928 -0.12432975 -0.26853502 Pairs 0.10740826 -0.47101060 -1.01731751 Total 1.16016700 -0.60114772 -0.64919783 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.42309730 Nuclear energy 95.53596772 Kinetic energy 190.24971732 One electron energy -446.05067306 Two electron energy 160.44241022 Virial quotient -0.99906742 Correlation energy -0.64919783 !RSPT2 STATE 1.4 Energy -190.072295123855 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.80448506 Dipole moment /Debye 0.00000000 0.00000000 -2.04466313 !RSPT expec <1.4|H|1.4> -189.993671355957 Correlation energy -0.66196118 !RSPT3 STATE 1.4 Energy -190.085058480301 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 223.66 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01 REAL TIME * 229.14 SEC DISK USED * 1.55 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37044445 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.70D-01 FXMAX= 0.37D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -12.36370955 Zeroth-order total energy: -120.47073549 First-order energy: -68.89970896 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 2 1.05129109 -0.01538733 -189.38583178 -0.01538733 -0.56242073 0.51D-01 0.94D-01 1.76 2 1 2 1.15142588 -0.62390394 -189.99434839 -0.60851661 -0.00144365 0.24D-03 0.10D-03 3.01 3 1 2 1.15498834 -0.62587335 -189.99631781 -0.00196942 -0.00053961 0.32D-05 0.51D-06 4.25 4 1 2 1.15517547 -0.62593777 -189.99638222 -0.00006442 -0.00002326 0.65D-07 0.85D-08 5.48 5 1 2 1.15518870 -0.62594189 -189.99638635 -0.00000412 -0.00000624 0.16D-08 0.18D-09 6.70 6 1 2 1.15519020 -0.62594234 -189.99638679 -0.00000045 -0.00000042 0.47D-10 0.47D-11 7.93 7 1 2 1.15519043 -0.62594241 -189.99638686 -0.00000007 -0.00000011 0.14D-11 0.16D-12 9.16 Energies without level shift correction: 7 1 2 1.15519043 -0.57938528 -189.94982973 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00919012 0.00528925 Space S -0.13832941 0.05268598 Space P -0.43186574 0.09721521 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.9% S 16.4% 9.6% P 0.2% 51.0% 1.6% Initialization: 1.6% Other: 3.6% Total CPU: 9.2 seconds ===================================== gnormi= 1.00528925 gnorms= 0.05268598 gnormp= 0.09721521 gnorm= 1.15519043 ecorri= -0.00919012 ecorrs= -0.13832941 ecorrp= -0.43186574 ecorr= -0.62594241 Reference coefficients greater than 0.0500000 ============================================= 2222222/022\00 0.8700155 22222220/22\00 -0.4401148 2222220/022\02 -0.0961350 222222//\22\00 -0.0928225 22222/\/022\02 0.0744571 2222220/222\00 -0.0622997 222222/0022\02 0.0612728 2222202/222\00 -0.0596864 22222200/22\02 0.0590700 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00528925 -0.00919012 0.60608517 Singles 0.05268598 -0.13832940 -0.29889002 Pairs 0.09721521 -0.43186573 -0.93313755 Total 1.15519043 -0.57938525 -0.62594241 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37044445 Nuclear energy 95.53596772 Kinetic energy 189.33701735 One electron energy -441.94426609 Two electron energy 156.41191151 Virial quotient -1.00348252 Correlation energy -0.62594241 !RSPT2 STATE 2.4 Energy -189.996386860080 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 -0.60186270 Dipole moment /Debye 0.00000000 0.00000000 -1.52968219 !RSPT expec <2.4|H|2.4> -189.925416305584 Correlation energy -0.64109818 !RSPT3 STATE 2.4 Energy -190.011542637853 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 261.53 37.87 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55 0.01 REAL TIME * 267.74 SEC DISK USED * 1.55 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 104 conf 128 CSFs N elec internal: 12684 conf 31416 CSFs N-1 el internal: 11053 conf 41860 CSFs N-2 el internal: 4556 conf 24317 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.35034070 2 -189.37044445 1 -189.42309730 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 41860 Number of internal configurations: 7956 Number of singly external configurations: 2010548 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3130804 Total number of uncontracted configurations: 146957619 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.96D-01 FXMAX= 0.32D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64299366 Zeroth-order valence energy: -12.80549563 Zeroth-order total energy: -120.91252157 First-order energy: -68.43781914 Diagonal Coupling coefficients finished. Storage: 2995877 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 398865 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 3 1.04170724 -0.01251217 -189.36285288 -0.01251217 -0.54794779 0.42D-01 0.96D-01 2.03 2 1 3 1.14181656 -0.60558074 -189.95592144 -0.59306857 -0.00211688 0.13D-03 0.13D-03 3.27 3 1 3 1.14657437 -0.60776057 -189.95810127 -0.00217983 -0.00035801 0.16D-05 0.54D-06 4.53 4 1 3 1.14681380 -0.60783747 -189.95817818 -0.00007691 -0.00002260 0.24D-07 0.80D-08 5.76 5 1 3 1.14682793 -0.60784179 -189.95818249 -0.00000431 -0.00000353 0.63D-09 0.13D-09 6.97 6 1 3 1.14682912 -0.60784214 -189.95818284 -0.00000035 -0.00000033 0.17D-10 0.43D-11 8.21 7 1 3 1.14682926 -0.60784218 -189.95818289 -0.00000004 -0.00000005 0.60D-12 0.12D-12 9.43 Energies without level shift correction: 7 1 3 1.14682926 -0.56379340 -189.91413411 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00571741 0.00258666 Space S -0.11460726 0.04339893 Space P -0.44346873 0.10084367 ===================================== Analysis of CPU times by interactions ===================================== I S P I 18.2% S 15.5% 9.2% P 0.2% 49.8% 1.6% Initialization: 1.6% Other: 3.8% Total CPU: 9.4 seconds ===================================== gnormi= 1.00258666 gnorms= 0.04339893 gnormp= 0.10084367 gnorm= 1.14682926 ecorri= -0.00571741 ecorrs= -0.11460726 ecorrp= -0.44346873 ecorr= -0.60784218 Reference coefficients greater than 0.0500000 ============================================= 222222/00222\0 0.8918570 22222/200222\0 -0.3734088 22222//0\222\0 -0.1584127 22222/\0/222\0 0.1174570 222220/02222\0 -0.0892296 22222/000222\2 0.0762745 22222//\0222\0 -0.0584378 22222020/222\0 0.0508114 RESULTS FOR STATE 3.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00258666 -0.00571740 0.59551396 Singles 0.04339893 -0.11460726 -0.24712289 Pairs 0.10084367 -0.44346872 -0.95623325 Total 1.14682926 -0.56379339 -0.60784218 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.35034070 Nuclear energy 95.53596772 Kinetic energy 189.50417554 One electron energy -441.31612777 Two electron energy 155.82197716 Virial quotient -1.00239576 Correlation energy -0.60784218 !RSPT2 STATE 3.4 Energy -189.958182885273 Properties without orbital relaxation: !RSPT2 STATE 3.4 Dipole moment 0.00000000 0.00000000 0.84846727 Dipole moment /Debye 0.00000000 0.00000000 2.15644744 !RSPT expec <3.4|H|3.4> -189.898800542896 Correlation energy -0.62898980 !RSPT3 STATE 3.4 Energy -189.979330501181 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 8 17.38 500 610 700 1000 520 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 299.70 38.17 37.87 38.17 39.99 37.94 36.70 29.83 32.06 2.28 6.55 REAL TIME * 306.66 SEC DISK USED * 1.55 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -189.979330501181 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -189.97933050 -190.01154264 -190.08505848 -190.29331722 -189.98152622 -190.01335178 -190.08760993 -190.29477914 ********************************************************************************************************************************** Molpro calculation terminated