Working directory : /state/partition1/1193458/molpro.VCdNNK6GOY/ Global scratch directory : /state/partition1/1193458/molpro.VCdNNK6GOY/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1193458/molpro.VCdNNK6GOY/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,acetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sigma and sig memory,2000,m file,2,acet_sa3cas7_avtz_b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 0.18807702 C 0.00000000 2.42007545 -1.31764698 C 0.00000000 -2.42007545 -1.31764698 O 0.00000000 0.00000000 2.48269094 H 0.00000000 4.03690733 -0.05185132 H 0.00000000 -4.03690733 -0.05185132 H 1.66061256 2.48420530 -2.53995285 H -1.66061256 2.48420530 -2.53995285 H 1.66061256 -2.48420530 -2.53995285 H -1.66061256 -2.48420530 -2.53995285} BASIS=AVTZ INT {MULTI occ,11,3,5,1 closed,7,1,4,1 wf,32,1,0 wf,32,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,3,0} {RS3,shift=0.3 wf,32,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,3,0} {RS3,shift=0.3,ipea=0.25 wf,32,3,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * acetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sig 64 bit serial version DATE: 19-Dec-21 TIME: 10:26:27 ********************************************************************************************************************************** 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 acet_sa3cas7_avtz_b2.wfu assigned. Implementation=df Size= 20.02 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 = 32.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.69023670 0.19632227 0.19523649 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.26323991 _HOMO = 5.30000000 _EHOMO = -0.40853964 _LUMO = 3.20000000 _ELUMO = 0.15824380 _ENERGY(1:3) = -192.07818705 -191.87599512 -191.84159065 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 119.67599834 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ACETONE/molpro.xml _PGROUP = C2v _TIME = 14:26:04 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 13.87930253 13.87930253 13.87930253 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -5.08528816 -5.08528816 -5.08528816 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.24752469 0.11643107 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 3.90223923 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 31.50 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 0.000000000 0.188077020 2 C 6.00 0.000000000 2.420075450 -1.317646980 3 C 6.00 0.000000000 -2.420075450 -1.317646980 4 O 8.00 0.000000000 0.000000000 2.482690940 5 H 1.00 0.000000000 4.036907330 -0.051851320 6 H 1.00 0.000000000 -4.036907330 -0.051851320 7 H 1.00 1.660612560 2.484205300 -2.539952850 8 H 1.00 -1.660612560 2.484205300 -2.539952850 9 H 1.00 1.660612560 -2.484205300 -2.539952850 10 H 1.00 -1.660612560 -2.484205300 -2.539952850 Bond lengths in Bohr (Angstrom) 1-2 2.850257874 1-3 2.850257874 1-4 2.294613920 2-5 2.053383545 2-7 2.062953793 ( 1.508291512) ( 1.508291512) ( 1.214257394) ( 1.086603777) ( 1.091668134) 2- 8 2.062953793 3- 6 2.053383545 3- 9 2.062953793 3-10 2.062953793 ( 1.091668134) ( 1.086603777) ( 1.091668134) ( 1.091668134) Bond angles 1-2-5 110.05401918 1-2-7 109.84031508 1-2-8 109.84031508 1-3-6 110.05401918 1- 3- 9 109.84031508 1- 3-10 109.84031508 2- 1- 3 116.22185467 2- 1- 4 121.88907267 3-1-4 121.88907267 5-2-7 109.92362820 5-2-8 109.92362820 6-3-9 109.92362820 6- 3-10 109.92362820 7- 2- 8 107.21440224 9- 3-10 107.21440224 NUCLEAR CHARGE: 32 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 107A1 + 68B1 + 91B2 + 56A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 ) NUCLEAR REPULSION ENERGY 119.67599834 Eigenvalues of metric 1 0.213E-04 0.419E-04 0.622E-04 0.841E-04 0.159E-03 0.296E-03 0.524E-03 0.822E-03 2 0.846E-04 0.602E-03 0.775E-03 0.120E-02 0.276E-02 0.371E-02 0.396E-02 0.499E-02 3 0.191E-04 0.282E-04 0.420E-04 0.108E-03 0.213E-03 0.476E-03 0.709E-03 0.836E-03 4 0.589E-04 0.322E-03 0.632E-03 0.797E-03 0.219E-02 0.290E-02 0.449E-02 0.499E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2099.773 MB (compressed) written to integral file ( 60.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 342348883. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999848 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 433328582. AND WROTE 337816906. INTEGRALS IN 973 RECORDS. CPU TIME: 6.74 SEC, REAL TIME: 8.93 SEC SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 3.99 SEC, REAL TIME: 5.29 SEC FILE SIZES: FILE 1: 2132.1 MBYTE, FILE 4: 4081.1 MBYTE, TOTAL: 6213.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1693.82 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.38 25.25 0.02 REAL TIME * 30.86 SEC DISK USED * 5.81 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: 13 ( 7 1 4 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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=3 Number of states: 2 Number of CSFs: 108 (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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1770 ( 34 closed/active, 1136 closed/virtual, 0 active/active, 600 active/virtual ) Total number of variables: 2699 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 10 8 0 -191.93192427 -191.93192427 -0.00000000 0.00000007 0.00000000 0.00000000 0.64E-06 4.76 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09) Final energy: -191.93192427 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 1 1 s 1.00061 3.1 2.00000 0.00000 2 1 s 1.00098 4.1 2.00000 0.00000 4 2 s 0.87123 4 1 pz 0.28530 5.1 2.00000 0.00000 1 2 s 0.44108 2 2 s 0.66155 4 2 s -0.33722 7 1 s 0.35691 6.1 2.00000 0.00000 1 2 s -0.54852 1 1 pz 0.25901 2 2 s 0.33777 2 1 py 0.48099 5 1 s 0.39974 7 1 s 0.45214 7.1 2.00000 0.00000 2 1 pz 0.60342 2 1 py 0.29198 5 1 s 0.64678 5 3 s -0.31647 7 1 s -0.50354 8.1 1.00000 0.00000 1 2 s -0.35806 1 1 pz -0.60075 4 1 pz 0.77583 9.1 1.00000 0.00000 1 5 s -1.29466 1 4 pz 0.71636 2 4 s 0.99741 2 5 s 2.06287 2 4 pz -0.58046 2 4 py -0.43946 5 4 s 1.29786 7 3 s -0.81089 7 4 s -1.84599 10.1 1.00000 0.00000 1 4 s -1.07804 1 5 s -4.09653 1 4 pz 1.48920 1 3 d0 0.39164 1 3 d2+ 0.43738 2 4 s 0.42071 2 5 s 2.36379 2 3 py -0.62432 2 4 py -1.38500 2 3 d0 0.44455 4 5 s -0.58924 5 3 s 1.25091 5 4 s 2.34509 5 3 pz -0.34823 7 3 s -0.35704 7 4 s -0.92277 7 3 pz 0.25738 7 3 px 0.32910 11.1 1.00000 0.00000 1 2 s -0.86871 1 4 s -0.56030 1 5 s -0.92395 1 1 pz -1.10451 2 5 s 0.29289 4 2 s 0.66687 4 4 s 0.62468 4 5 s 0.65660 4 1 pz -1.32730 1.2 2.00000 0.00000 2 1 px 0.65102 7 1 s 0.79701 7 3 s -0.43326 2.2 1.00000 0.00000 1 1 px 0.43767 4 1 px 0.81578 3.2 1.00000 0.00000 1 1 px 0.83568 4 1 px -1.11227 4 3 px 0.41336 1.3 2.00000 0.00000 2 1 s 1.00025 2.3 2.00000 0.00000 1 1 py 0.30987 2 2 s 0.79798 2 4 s -0.26443 5 1 s 0.35373 7 1 s 0.44931 3.3 2.00000 0.00000 1 1 py 0.54167 2 4 s -0.36835 2 1 py -0.25284 2 1 pz 0.54164 7 1 s -0.55310 7 3 s 0.28120 4.3 2.00000 0.00000 1 1 py -0.32044 2 4 s 0.29536 2 1 py 0.60421 2 1 pz 0.33776 5 1 s 0.74785 5 3 s -0.39309 7 1 s -0.29642 5.3 1.00000 0.00000 4 1 py 0.92764 5 3 s 0.26822 7 3 s -0.25973 1.4 2.00000 0.00000 2 1 px 0.69084 7 1 s 0.85200 7 3 s -0.40687 CI Coefficients of symmetry 1 ============================= 2000 20 2 0.97160319 2000 02 2 -0.12356795 2000 ba 2 -0.10823614 2000 ab 2 0.10823614 0002 20 2 -0.06180471 a00b ba 2 0.05419273 b00a ab 2 0.05419273 Energy: -192.07818706 CI Coefficients of symmetry 3 ============================= 20a0 20 b 0.45568666 -0.52331704 20b0 20 a -0.45568666 0.52331704 2b00 20 a 0.52271035 0.45549391 2a00 20 b -0.52271035 -0.45549391 20b0 02 a 0.05473486 -0.06345592 20a0 02 b -0.05473486 0.06345592 2b00 02 a -0.05878764 -0.05138729 2a00 02 b 0.05878764 0.05138729 Energy: -191.87599512 -191.84159065 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.078187055284 Nuclear energy 119.67599834 Kinetic energy 192.79892192 One electron energy -499.26989673 Two electron energy 187.51571133 Virial ratio 1.99626173 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.69023661 Dipole moment /Debye 0.00000000 0.00000000 -4.29587155 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -191.875995119847 Nuclear energy 119.67599834 Kinetic energy 191.37259577 One electron energy -492.63832132 Two electron energy 181.08632786 Virial ratio 2.00263047 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.19632250 Dipole moment /Debye 0.00000000 0.00000000 0.49896935 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -191.841590647187 Nuclear energy 119.67599834 Kinetic energy 191.27968816 One electron energy -491.69729583 Two electron energy 180.17970685 Virial ratio 2.00293760 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.19523818 Dipole moment /Debye 0.00000000 0.00000000 0.49621345 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> -1.690236605904 au = -4.295871552834 Debye !MCSCF expec <1.3|DMZ|1.3> 0.196322504025 au = 0.498969349779 Debye !MCSCF expec <2.3|DMZ|2.3> 0.195238177198 au = 0.496213446402 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.247524682528 au = -0.629103782620 Debye !MCSCF trans <1.1|DMY|2.3> 0.116431066213 au = 0.295918869266 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.73255 4 1 s 0.99825 2.1 2.00000 -11.41995 1 1 s 1.00061 3.1 2.00000 -11.29410 2 1 s 1.00098 4.1 2.00000 -1.29557 4 2 s 0.87123 4 1 pz 0.28530 5.1 2.00000 -1.11182 1 2 s 0.44108 2 2 s 0.66155 4 2 s -0.33722 7 1 s 0.35691 6.1 2.00000 -0.77859 1 2 s -0.54852 1 1 pz 0.25901 2 2 s 0.33777 2 1 py 0.48099 5 1 s 0.39974 7 1 s 0.45214 7.1 2.00000 -0.64760 2 1 pz 0.60342 2 1 py 0.29198 5 1 s 0.64678 5 3 s -0.31647 7 1 s -0.50354 8.1 1.97917 -1.01739 1 2 s -0.35741 1 1 pz -0.60002 4 1 pz 0.77686 9.1 0.33343 0.00516 1 4 s 0.30498 1 5 s 0.73086 2 4 s 0.69250 2 5 s 0.74960 2 4 pz -0.44912 5 3 s -0.37892 7 3 s -0.55791 7 4 s -1.21950 10.1 0.33338 0.03107 1 4 s -1.05457 1 5 s -4.22999 1 4 pz 1.65169 1 3 d0 0.41896 1 3 d2+ 0.43069 2 4 s 0.82948 2 5 s 3.04444 2 3 py -0.62963 2 4 pz -0.39726 2 4 py -1.43222 2 3 d0 0.45172 4 5 s -0.64039 5 3 s 1.21211 5 4 s 2.67942 5 3 pz -0.33286 7 3 s -0.68907 7 4 s -1.66626 7 3 pz 0.25717 7 3 px 0.37836 11.1 0.02093 0.91911 1 2 s -0.86912 1 4 s -0.56338 1 5 s -0.93983 1 1 pz -1.10477 2 5 s 0.31260 4 2 s 0.66681 4 4 s 0.62435 4 5 s 0.65377 4 1 pz -1.32718 1.2 2.00000 -0.65649 2 1 px 0.65102 7 1 s 0.79701 7 3 s -0.43326 2.2 1.94707 -0.65339 1 1 px 0.42500 4 1 px 0.83249 3.2 0.05296 0.27197 1 1 px 0.84219 4 1 px -1.09982 4 3 px 0.41316 1.3 2.00000 -11.29411 2 1 s 1.00025 2.3 2.00000 -1.02613 1 1 py 0.30987 2 2 s 0.79798 2 4 s -0.26443 5 1 s 0.35373 7 1 s 0.44931 3.3 2.00000 -0.69503 1 1 py 0.54167 2 4 s -0.36835 2 1 py -0.25284 2 1 pz 0.54164 7 1 s -0.55310 7 3 s 0.28120 4.3 2.00000 -0.58869 1 1 py -0.32044 2 4 s 0.29536 2 1 py 0.60421 2 1 pz 0.33776 5 1 s 0.74785 5 3 s -0.39309 7 1 s -0.29642 5.3 1.33306 -0.41387 4 1 py 0.92764 5 3 s 0.26822 7 3 s -0.25973 1.4 2.00000 -0.60868 2 1 px 0.69084 7 1 s 0.85200 7 3 s -0.40687 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 ============================= 2000 20 2 0.96800387 2000 ab 2 0.12479547 2000 ba 2 -0.12479547 2000 02 2 -0.12002310 0002 20 2 -0.06145897 a00b ba 2 0.05337176 b00a ab 2 0.05337176 Energy: -192.07818706 CI Coefficients of symmetry 3 ============================= 20a0 20 b 0.16583061 -0.67460861 20b0 20 a -0.16583061 0.67460861 2a00 20 b -0.67437327 -0.16574817 2b00 20 a 0.67437327 0.16574817 20b0 02 a 0.02179661 -0.08074951 20a0 02 b -0.02179661 0.08074951 2a00 02 b 0.07834107 0.01704190 2b00 02 a -0.07834107 -0.01704190 Energy: -191.87599512 -191.84159065 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 33.51 8.12 25.25 0.02 REAL TIME * 39.68 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 19959 conf 50764 CSFs N-1 el internal: 18284 conf 69520 CSFs N-2 el internal: 7910 conf 38656 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.49 sec, npass= 1 Memory used: 3.92 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.07818706 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-05 Number of N-2 electron functions: 255 Number of N-1 electron functions: 69520 Number of internal configurations: 12998 Number of singly external configurations: 5341756 Number of doubly external configurations: 2941716 Total number of contracted configurations: 8296470 Total number of uncontracted configurations: 450625698 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.77D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -16.00423241 Zeroth-order total energy: -104.90153461 First-order energy: -87.17665244 Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.04277221 -0.01283166 -192.09101872 -0.01283166 -0.66045010 0.43D-01 0.14D+00 5.69 2 1 1 1.17306363 -0.69174005 -192.76992711 -0.67890839 0.00348567 0.17D-02 0.11D-02 10.39 3 1 1 1.16661883 -0.69584957 -192.77403663 -0.00410952 -0.00434955 0.16D-03 0.46D-04 15.08 4 1 1 1.16731853 -0.69638199 -192.77456904 -0.00053241 0.00069674 0.16D-04 0.49D-05 19.81 5 1 1 1.16741706 -0.69643963 -192.77462669 -0.00005765 -0.00030158 0.20D-05 0.50D-06 24.82 6 1 1 1.16740189 -0.69643809 -192.77462515 0.00000154 0.00007594 0.27D-06 0.67D-07 29.75 7 1 1 1.16741790 -0.69644327 -192.77463032 -0.00000517 -0.00002959 0.38D-07 0.89D-08 34.46 8 1 1 1.16741355 -0.69644203 -192.77462908 0.00000124 0.00000909 0.55D-08 0.13D-08 39.14 9 1 1 1.16741567 -0.69644266 -192.77462971 -0.00000063 -0.00000346 0.84D-09 0.19D-09 43.78 10 1 1 1.16741499 -0.69644245 -192.77462951 0.00000021 0.00000117 0.13D-09 0.28D-10 48.43 Energies without level shift correction: 10 1 1 1.16741499 -0.64621796 -192.72440501 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00560599 0.00270157 Space S -0.10778445 0.03819511 Space P -0.53282751 0.12651830 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 12.8% 7.7% P 0.1% 64.5% 1.7% Initialization: 7.9% Other: 2.4% Total CPU: 48.4 seconds ===================================== gnormi= 1.00270157 gnorms= 0.03819511 gnormp= 0.12651830 gnorm= 1.16741499 ecorri= -0.00560599 ecorrs= -0.10778445 ecorrp= -0.53282751 ecorr= -0.69644245 Reference coefficients greater than 0.0500000 ============================================= 2222200022022222 0.9680039 222220002/\22222 0.1764875 2222200020222222 -0.1200231 2222/00\2/\22222 -0.0883169 2222000222022222 -0.0614590 2222/00\22022222 0.0533531 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 47 10.1 9.1 21.3 21.3 1 1 1 0.16219466 36 9.1 9.1 21.3 21.3 1 1 1 0.14524432 47 10.1 9.1 24.3 24.3 1 1 1 0.12809556 36 9.1 9.1 24.3 24.3 1 1 1 0.11489492 47 10.1 9.1 21.3 24.3 1 1 1 0.11373138 47 10.1 9.1 23.3 24.3 1 1 1 -0.10637656 47 10.1 9.1 39.3 39.3 1 1 1 0.10551014 36 9.1 9.1 21.3 24.3 1 1 1 0.10227630 47 10.1 9.1 23.3 23.3 1 1 1 0.09998986 36 9.1 9.1 23.3 24.3 1 1 1 -0.09539061 36 9.1 9.1 39.3 39.3 1 1 1 0.09391508 47 10.1 9.1 24.3 39.3 1 1 1 -0.09365159 47 10.1 9.1 21.3 22.3 1 1 1 0.09180853 47 10.1 9.1 21.3 27.3 1 1 1 -0.08968512 36 9.1 9.1 23.3 23.3 1 1 1 0.08948308 47 10.1 9.1 21.3 23.3 1 1 1 -0.08885160 47 10.1 9.1 23.3 39.3 1 1 1 0.08656144 36 9.1 9.1 24.3 39.3 1 1 1 -0.08368761 47 10.1 9.1 33.1 33.1 1 1 1 0.08339484 47 10.1 9.1 27.1 27.1 1 1 1 0.08240190 36 9.1 9.1 21.3 22.3 1 1 1 0.08222814 36 9.1 9.1 21.3 27.3 1 1 1 -0.08006884 36 9.1 9.1 21.3 23.3 1 1 1 -0.07984071 36 9.1 9.1 23.3 39.3 1 1 1 0.07728304 36 9.1 9.1 33.1 33.1 1 1 1 0.07403946 36 9.1 9.1 27.1 27.1 1 1 1 0.07242126 47 10.1 9.1 22.3 22.3 1 1 1 0.06998610 47 10.1 9.1 14.3 21.3 1 1 1 0.06947264 47 10.1 9.1 21.3 39.3 1 1 1 -0.06753876 47 10.1 9.1 27.3 27.3 1 1 1 0.06743421 47 10.1 9.1 25.3 25.3 1 1 1 0.06549556 47 10.1 9.1 14.3 24.3 1 1 1 0.06479583 47 10.1 9.1 15.3 21.3 1 1 1 0.06327424 47 10.1 9.1 8.3 24.3 1 1 1 -0.06314031 47 10.1 9.1 15.3 24.3 1 1 1 0.06302005 36 9.1 9.1 14.3 21.3 1 1 1 0.06265324 36 9.1 9.1 22.3 22.3 1 1 1 0.06243362 47 10.1 9.1 36.1 36.1 1 1 1 0.06141939 36 9.1 9.1 21.3 39.3 1 1 1 -0.06051557 47 10.1 9.1 66.1 66.1 1 1 1 0.06045340 36 9.1 9.1 27.3 27.3 1 1 1 0.06009213 47 10.1 9.1 24.3 27.3 1 1 1 -0.06009213 47 10.1 9.1 33.3 39.3 1 1 1 0.05911989 47 10.1 9.1 12.3 24.3 1 1 1 0.05873013 47 10.1 9.1 33.4 33.4 1 1 1 0.05855849 36 9.1 9.1 14.3 24.3 1 1 1 0.05842197 36 9.1 9.1 25.3 25.3 1 1 1 0.05816886 59 11.1 9.1 21.3 21.3 1 1 1 -0.05805892 47 10.1 9.1 14.3 14.3 1 1 1 0.05743699 47 10.1 9.1 15.3 23.3 1 1 1 -0.05735613 47 10.1 9.1 32.1 32.1 1 1 1 0.05710603 36 9.1 9.1 15.3 21.3 1 1 1 0.05694203 36 9.1 9.1 8.3 24.3 1 1 1 -0.05688184 36 9.1 9.1 15.3 24.3 1 1 1 0.05674010 47 10.1 9.1 24.3 33.3 1 1 1 -0.05631212 47 10.1 9.1 8.3 23.3 1 1 1 0.05574799 47 10.1 9.1 12.3 23.3 1 1 1 -0.05473972 36 9.1 9.1 66.1 66.1 1 1 1 0.05443925 36 9.1 9.1 24.3 27.3 1 1 1 -0.05381188 47 10.1 9.1 23.3 33.3 1 1 1 0.05286808 36 9.1 9.1 33.3 39.3 1 1 1 0.05274443 36 9.1 9.1 12.3 24.3 1 1 1 0.05273465 36 9.1 9.1 36.1 36.1 1 1 1 0.05210409 47 10.1 9.1 20.3 24.3 1 1 1 0.05207379 63 11.1 11.1 21.3 21.3 1 1 1 0.05190409 36 9.1 9.1 14.3 14.3 1 1 1 0.05157056 36 9.1 9.1 33.4 33.4 1 1 1 0.05155177 36 9.1 9.1 15.3 23.3 1 1 1 -0.05152674 47 10.1 9.1 24.3 35.3 1 1 1 0.05127521 47 10.1 9.1 16.3 24.3 1 1 1 -0.05105319 47 10.1 9.1 13.3 24.3 1 1 1 -0.05038207 36 9.1 9.1 24.3 33.3 1 1 1 -0.05033975 47 10.1 9.1 16.2 16.2 1 1 1 0.05022228 36 9.1 9.1 8.3 23.3 1 1 1 0.05014214 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 0.00270157 -0.00560599 0.68435858 Singles 0.03819511 -0.10778416 -0.23232275 Pairs 0.12651830 -0.53282736 -1.14847828 Total 1.16741499 -0.64621750 -0.69644245 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.07818706 Nuclear energy 119.67599834 Kinetic energy 192.59408173 One electron energy -497.76972539 Two electron energy 185.31909754 Virial quotient -1.00093745 Correlation energy -0.69644245 !RSPT2 STATE 1.1 Energy -192.774629507663 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.38062764 Dipole moment /Debye 0.00000000 0.00000000 -3.50897560 !RSPT expec <1.1|H|1.1> -192.703947419460 Correlation energy -0.73052191 !RSPT3 STATE 1.1 Energy -192.808708965698 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 188.04 154.54 8.12 25.25 0.02 REAL TIME * 198.27 SEC DISK USED * 5.81 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: 3 Singlet Number of electrons: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.87599512 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -19.64988181 Zeroth-order total energy: -108.54718401 First-order energy: -83.32881111 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03648649 -0.01094595 -191.88694107 -0.01094595 -0.59370741 0.36D-01 0.12D+00 2.45 2 1 1 1.16135068 -0.66001156 -192.53600668 -0.64906561 -0.00199651 0.66D-03 0.27D-03 6.38 3 1 1 1.16642049 -0.66480427 -192.54079939 -0.00479271 -0.00186620 0.27D-04 0.63D-05 10.35 4 1 1 1.16696977 -0.66507627 -192.54107139 -0.00027200 -0.00008903 0.13D-05 0.45D-06 14.28 5 1 1 1.16709769 -0.66512002 -192.54111514 -0.00004375 -0.00006826 0.98D-07 0.23D-07 18.18 6 1 1 1.16712084 -0.66512731 -192.54112243 -0.00000730 -0.00000588 0.82D-08 0.22D-08 22.08 7 1 1 1.16712776 -0.66512948 -192.54112460 -0.00000217 -0.00000345 0.81D-09 0.17D-09 26.27 8 1 1 1.16712927 -0.66512988 -192.54112500 -0.00000039 -0.00000043 0.88D-10 0.20D-10 30.21 9 1 1 1.16712977 -0.66513001 -192.54112513 -0.00000013 -0.00000022 0.10D-10 0.20D-11 34.27 Energies without level shift correction: 9 1 1 1.16712977 -0.61499108 -192.49098620 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01294893 0.00720492 Space S -0.10880338 0.03893315 Space P -0.49323877 0.12099170 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 13.4% 8.9% P 0.2% 67.1% 1.9% Initialization: 1.0% Other: 2.7% Total CPU: 34.3 seconds ===================================== gnormi= 1.00720492 gnorms= 0.03893315 gnormp= 0.12099170 gnorm= 1.16712977 ecorri= -0.01294893 ecorrs= -0.10880338 ecorrp= -0.49323877 ecorr= -0.66513001 Reference coefficients greater than 0.0500000 ============================================= 22222/00220222\2 0.9537078 222220/0220222\2 -0.2345200 22222/00202222\2 -0.1107909 22222/002/\222\2 -0.0737491 22220/02220222\2 -0.0626783 2222//0\2/\222\2 0.0621968 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00720492 -0.01294892 0.63712065 Singles 0.03893315 -0.10880332 -0.23534771 Pairs 0.12099170 -0.49323874 -1.06690295 Total 1.16712977 -0.61499097 -0.66513001 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.87599512 Nuclear energy 119.67599834 Kinetic energy 192.05500004 One electron energy -492.82925772 Two electron energy 180.61213426 Virial quotient -1.00253118 Correlation energy -0.66513001 !RSPT2 STATE 1.3 Energy -192.541125126200 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.05052426 Dipole moment /Debye 0.00000000 0.00000000 0.12841145 !RSPT expec <1.3|H|1.3> -192.465159294936 Correlation energy -0.68763108 !RSPT3 STATE 1.3 Energy -192.563626201220 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 308.97 120.93 154.54 8.12 25.25 0.02 REAL TIME * 322.20 SEC DISK USED * 5.81 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: 3 Singlet Number of electrons: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -191.84159065 1 -191.87599512 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -20.27055720 Zeroth-order total energy: -109.16785940 First-order energy: -82.67373124 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03719275 -0.01115782 -191.85274847 -0.01115782 -0.58630367 0.37D-01 0.11D+00 3.11 2 1 2 1.15764153 -0.65302635 -192.49461700 -0.64186852 -0.00194530 0.68D-03 0.28D-03 7.10 3 1 2 1.16353396 -0.65808042 -192.49967107 -0.00505407 -0.00182844 0.26D-04 0.62D-05 11.35 4 1 2 1.16411361 -0.65835945 -192.49995009 -0.00027902 -0.00008933 0.16D-05 0.44D-06 15.28 5 1 2 1.16424034 -0.65840287 -192.49999352 -0.00004342 -0.00006673 0.12D-06 0.25D-07 19.17 6 1 2 1.16426453 -0.65841051 -192.50000115 -0.00000764 -0.00000613 0.14D-07 0.29D-08 23.10 7 1 2 1.16427183 -0.65841279 -192.50000344 -0.00000229 -0.00000346 0.15D-08 0.26D-09 27.06 8 1 2 1.16427360 -0.65841327 -192.50000392 -0.00000048 -0.00000048 0.21D-09 0.37D-10 31.30 9 1 2 1.16427421 -0.65841343 -192.50000408 -0.00000016 -0.00000023 0.25D-10 0.41D-11 35.41 Energies without level shift correction: 9 1 2 1.16427421 -0.60913117 -192.45072182 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01311473 0.00738248 Space S -0.10987430 0.03958917 Space P -0.48614214 0.11730256 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 12.7% 8.6% P 0.1% 66.5% 1.8% Initialization: 0.9% Other: 2.5% Total CPU: 35.4 seconds ===================================== gnormi= 1.00738248 gnorms= 0.03958917 gnormp= 0.11730256 gnorm= 1.16427421 ecorri= -0.01311473 ecorrs= -0.10987430 ecorrp= -0.48614214 ecorr= -0.65841343 Reference coefficients greater than 0.0500000 ============================================= 222220/0220222\2 0.9540407 22222/00220222\2 0.2344033 222220/0202222\2 -0.1141971 2222/0/\2/\222\2 0.0632688 222200/2220222\2 -0.0629091 222220/02/\222\2 -0.0609764 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00738248 -0.01311472 0.63006174 Singles 0.03958917 -0.10987423 -0.23752747 Pairs 0.11730256 -0.48614210 -1.05094770 Total 1.16427421 -0.60913105 -0.65841343 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.84159065 Nuclear energy 119.67599834 Kinetic energy 192.01542914 One electron energy -492.00778531 Two electron energy 179.83178289 Virial quotient -1.00252363 Correlation energy -0.65841343 !RSPT2 STATE 2.3 Energy -192.500004080077 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.08695427 Dipole moment /Debye 0.00000000 0.00000000 0.22100124 !RSPT expec <2.3|H|2.3> -192.427370341271 Correlation energy -0.68200823 !RSPT3 STATE 2.3 Energy -192.523598876439 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 431.00 122.03 120.93 154.54 8.12 25.25 0.02 REAL TIME * 447.06 SEC DISK USED * 5.81 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: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 19959 conf 50764 CSFs N-1 el internal: 18284 conf 69520 CSFs N-2 el internal: 7910 conf 38656 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.07818706 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-05 Number of N-2 electron functions: 255 Number of N-1 electron functions: 69520 Number of internal configurations: 12998 Number of singly external configurations: 5341756 Number of doubly external configurations: 2941716 Total number of contracted configurations: 8296470 Total number of uncontracted configurations: 450625698 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.77D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -10.04932786 Zeroth-order total energy: -98.94663006 First-order energy: -93.13155699 Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.03625782 -0.01087735 -192.08906440 -0.01087735 -0.65523634 0.36D-01 0.14D+00 2.24 2 1 1 1.16839233 -0.68673571 -192.76492276 -0.67585836 0.00252039 0.12D-02 0.99D-03 7.29 3 1 1 1.16141141 -0.69012460 -192.76831165 -0.00338889 -0.00375157 0.96D-04 0.34D-04 12.10 4 1 1 1.16226478 -0.69063492 -192.76882197 -0.00051032 0.00051634 0.76D-05 0.32D-05 16.81 5 1 1 1.16230953 -0.69066712 -192.76885417 -0.00003220 -0.00022637 0.83D-06 0.26D-06 21.72 6 1 1 1.16231306 -0.69066985 -192.76885690 -0.00000273 0.00004953 0.91D-07 0.31D-07 26.35 7 1 1 1.16232158 -0.69067264 -192.76885970 -0.00000279 -0.00001903 0.11D-07 0.35D-08 31.04 8 1 1 1.16231999 -0.69067214 -192.76885919 0.00000051 0.00000518 0.14D-08 0.44D-09 35.75 9 1 1 1.16232100 -0.69067243 -192.76885948 -0.00000029 -0.00000191 0.19D-09 0.56D-10 40.45 Energies without level shift correction: 9 1 1 1.16232100 -0.64197613 -192.72016318 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00523774 0.00223093 Space S -0.10387927 0.03351346 Space P -0.53285913 0.12657661 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 13.7% 8.3% P 0.1% 69.0% 1.7% Initialization: 0.9% Other: 2.6% Total CPU: 40.4 seconds ===================================== gnormi= 1.00223093 gnorms= 0.03351346 gnormp= 0.12657661 gnorm= 1.16232100 ecorri= -0.00523774 ecorrs= -0.10387927 ecorrp= -0.53285913 ecorr= -0.69067243 Reference coefficients greater than 0.0500000 ============================================= 2222200022022222 0.9680039 222220002/\22222 0.1764875 2222200020222222 -0.1200231 2222/00\2/\22222 -0.0883169 2222000222022222 -0.0614590 2222/00\22022222 0.0533531 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 47 10.1 9.1 21.3 21.3 1 1 1 0.14846918 36 9.1 9.1 21.3 21.3 1 1 1 0.13573192 47 10.1 9.1 24.3 24.3 1 1 1 0.11828378 36 9.1 9.1 24.3 24.3 1 1 1 0.10831591 47 10.1 9.1 21.3 24.3 1 1 1 0.10561795 47 10.1 9.1 23.3 24.3 1 1 1 -0.09837325 36 9.1 9.1 21.3 24.3 1 1 1 0.09692549 47 10.1 9.1 39.3 39.3 1 1 1 0.09253201 47 10.1 9.1 23.3 23.3 1 1 1 0.09211293 36 9.1 9.1 23.3 24.3 1 1 1 -0.09008709 47 10.1 9.1 24.3 39.3 1 1 1 -0.08435913 36 9.1 9.1 23.3 23.3 1 1 1 0.08418848 36 9.1 9.1 39.3 39.3 1 1 1 0.08407705 47 10.1 9.1 21.3 22.3 1 1 1 0.08323381 47 10.1 9.1 21.3 23.3 1 1 1 -0.08298697 47 10.1 9.1 21.3 27.3 1 1 1 -0.08065778 47 10.1 9.1 23.3 39.3 1 1 1 0.07780097 36 9.1 9.1 24.3 39.3 1 1 1 -0.07693194 36 9.1 9.1 21.3 23.3 1 1 1 -0.07613748 36 9.1 9.1 21.3 22.3 1 1 1 0.07610063 36 9.1 9.1 21.3 27.3 1 1 1 -0.07352918 47 10.1 9.1 27.1 27.1 1 1 1 0.07351764 47 10.1 9.1 33.1 33.1 1 1 1 0.07318198 36 9.1 9.1 23.3 39.3 1 1 1 0.07089179 36 9.1 9.1 33.1 33.1 1 1 1 0.06651974 47 10.1 9.1 14.3 21.3 1 1 1 0.06607639 36 9.1 9.1 27.1 27.1 1 1 1 0.06593839 47 10.1 9.1 22.3 22.3 1 1 1 0.06272443 47 10.1 9.1 14.3 24.3 1 1 1 0.06194189 47 10.1 9.1 21.3 39.3 1 1 1 -0.06174142 47 10.1 9.1 8.3 24.3 1 1 1 -0.06121722 36 9.1 9.1 14.3 21.3 1 1 1 0.06074889 47 10.1 9.1 27.3 27.3 1 1 1 0.05966569 47 10.1 9.1 15.3 21.3 1 1 1 0.05948370 47 10.1 9.1 15.3 24.3 1 1 1 0.05926758 47 10.1 9.1 25.3 25.3 1 1 1 0.05738881 36 9.1 9.1 22.3 22.3 1 1 1 0.05710512 36 9.1 9.1 14.3 24.3 1 1 1 0.05693083 36 9.1 9.1 21.3 39.3 1 1 1 -0.05639908 36 9.1 9.1 8.3 24.3 1 1 1 -0.05623534 47 10.1 9.1 12.3 24.3 1 1 1 0.05570062 47 10.1 9.1 14.3 14.3 1 1 1 0.05529450 47 10.1 9.1 24.3 27.3 1 1 1 -0.05465795 36 9.1 9.1 15.3 21.3 1 1 1 0.05465378 36 9.1 9.1 15.3 24.3 1 1 1 0.05447643 47 10.1 9.1 36.1 36.1 1 1 1 0.05444630 59 11.1 9.1 21.3 21.3 1 1 1 -0.05438460 36 9.1 9.1 27.3 27.3 1 1 1 0.05434588 47 10.1 9.1 8.3 23.3 1 1 1 0.05384850 47 10.1 9.1 15.3 23.3 1 1 1 -0.05376685 36 9.1 9.1 25.3 25.3 1 1 1 0.05215861 47 10.1 9.1 33.3 39.3 1 1 1 0.05210068 47 10.1 9.1 12.3 23.3 1 1 1 -0.05160629 47 10.1 9.1 24.3 33.3 1 1 1 -0.05110279 36 9.1 9.1 12.3 24.3 1 1 1 0.05106349 47 10.1 9.1 32.1 32.1 1 1 1 0.05097331 47 10.1 9.1 66.1 66.1 1 1 1 0.05086569 36 9.1 9.1 14.3 14.3 1 1 1 0.05066398 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 0.00223093 -0.00523773 0.67940294 Singles 0.03351346 -0.10387960 -0.22351815 Pairs 0.12657661 -0.53285935 -1.14655722 Total 1.16232100 -0.64197667 -0.69067243 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.07818706 Nuclear energy 119.67599834 Kinetic energy 192.67613517 One electron energy -497.95562153 Two electron energy 185.51076370 Virial quotient -1.00048124 Correlation energy -0.69067243 !RSPT2 STATE 1.1 Energy -192.768859484045 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.43650501 Dipole moment /Debye 0.00000000 0.00000000 -3.65099240 !RSPT expec <1.1|H|1.1> -192.704922540611 Correlation energy -0.72846796 !RSPT3 STATE 1.1 Energy -192.806655014496 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 578.45 147.45 122.03 120.93 154.54 8.12 25.25 0.02 REAL TIME * 597.81 SEC DISK USED * 5.81 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: 3 Singlet Number of electrons: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -191.87599512 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.27D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.38D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -13.94506925 Zeroth-order total energy: -102.84237146 First-order energy: -89.03362366 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03177217 -0.00953165 -191.88552677 -0.00953165 -0.58721774 0.32D-01 0.12D+00 2.02 2 1 1 1.15430492 -0.65078318 -192.52677830 -0.64125153 -0.00212196 0.52D-03 0.25D-03 5.96 3 1 1 1.15894168 -0.65518107 -192.53117619 -0.00439789 -0.00171928 0.20D-04 0.56D-05 9.98 4 1 1 1.15944238 -0.65542539 -192.53142051 -0.00024432 -0.00008987 0.82D-06 0.34D-06 13.91 5 1 1 1.15954858 -0.65546163 -192.53145675 -0.00003623 -0.00005933 0.52D-07 0.16D-07 17.91 6 1 1 1.15956773 -0.65546755 -192.53146267 -0.00000592 -0.00000533 0.32D-08 0.11D-08 21.99 7 1 1 1.15957275 -0.65546913 -192.53146425 -0.00000158 -0.00000275 0.25D-09 0.74D-10 26.23 8 1 1 1.15957379 -0.65546938 -192.53146450 -0.00000025 -0.00000034 0.19D-10 0.62D-11 30.34 9 1 1 1.15957409 -0.65546946 -192.53146458 -0.00000007 -0.00000015 0.17D-11 0.50D-12 34.20 Energies without level shift correction: 9 1 1 1.15957409 -0.60759723 -192.48359235 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01205238 0.00603799 Space S -0.10441882 0.03421102 Space P -0.49112603 0.11932508 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 13.3% 9.0% P 0.1% 68.2% 2.0% Initialization: 0.9% Other: 2.5% Total CPU: 34.2 seconds ===================================== gnormi= 1.00603799 gnorms= 0.03421102 gnormp= 0.11932508 gnorm= 1.15957409 ecorri= -0.01205238 ecorrs= -0.10441882 ecorrp= -0.49112603 ecorr= -0.65546946 Reference coefficients greater than 0.0500000 ============================================= 22222/00220222\2 0.9537078 222220/0220222\2 -0.2345200 22222/00202222\2 -0.1107909 22222/002/\222\2 -0.0737491 22220/02220222\2 -0.0626783 2222//0\2/\222\2 0.0621968 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00603799 -0.01205237 0.62946544 Singles 0.03421102 -0.10441879 -0.22529181 Pairs 0.11932508 -0.49112600 -1.05964309 Total 1.15957409 -0.60759716 -0.65546946 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.87599512 Nuclear energy 119.67599834 Kinetic energy 192.00861217 One electron energy -492.74699855 Two electron energy 180.53953563 Virial quotient -1.00272307 Correlation energy -0.65546946 !RSPT2 STATE 1.3 Energy -192.531464575273 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.07615780 Dipole moment /Debye 0.00000000 0.00000000 0.19356114 !RSPT expec <1.3|H|1.3> -192.468027850289 Correlation energy -0.68650583 !RSPT3 STATE 1.3 Energy -192.562500953238 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 705.10 126.64 147.45 122.03 120.93 154.54 8.12 25.25 0.02 REAL TIME * 727.21 SEC DISK USED * 5.81 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: 3 Singlet Number of electrons: 32 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 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: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -191.84159065 1 -191.87599512 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.39D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57330054 Zeroth-order valence energy: -14.56571053 Zeroth-order total energy: -103.46301273 First-order energy: -88.37857792 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03235914 -0.00970774 -191.85129839 -0.00970774 -0.58020883 0.32D-01 0.11D+00 3.02 2 1 2 1.15083723 -0.64424346 -192.48583411 -0.63453572 -0.00205385 0.52D-03 0.26D-03 6.89 3 1 2 1.15631160 -0.64890672 -192.49049737 -0.00466326 -0.00168466 0.20D-04 0.55D-05 10.79 4 1 2 1.15683510 -0.64915564 -192.49074629 -0.00024892 -0.00008828 0.80D-06 0.33D-06 14.67 5 1 2 1.15693889 -0.64919105 -192.49078170 -0.00003541 -0.00005769 0.52D-07 0.16D-07 18.66 6 1 2 1.15695767 -0.64919686 -192.49078751 -0.00000581 -0.00000532 0.33D-08 0.12D-08 22.72 7 1 2 1.15696255 -0.64919840 -192.49078905 -0.00000154 -0.00000268 0.27D-09 0.81D-10 26.68 8 1 2 1.15696358 -0.64919866 -192.49078930 -0.00000026 -0.00000034 0.22D-10 0.74D-11 31.79 9 1 2 1.15696388 -0.64919873 -192.49078938 -0.00000007 -0.00000015 0.21D-11 0.63D-12 35.88 Energies without level shift correction: 9 1 2 1.15696388 -0.60210957 -192.44370021 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01217673 0.00612475 Space S -0.10541639 0.03467840 Space P -0.48451644 0.11616074 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 12.6% 8.6% P 0.1% 67.0% 1.8% Initialization: 0.9% Other: 2.4% Total CPU: 35.9 seconds ===================================== gnormi= 1.00612475 gnorms= 0.03467840 gnormp= 0.11616074 gnorm= 1.15696388 ecorri= -0.01217673 ecorrs= -0.10541639 ecorrp= -0.48451644 ecorr= -0.64919873 Reference coefficients greater than 0.0500000 ============================================= 222220/0220222\2 0.9540407 22222/00220222\2 0.2344033 222220/0202222\2 -0.1141971 2222/0/\2/\222\2 0.0632688 222200/2220222\2 -0.0629091 222220/02/\222\2 -0.0609764 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00612475 -0.01217672 0.62294060 Singles 0.03467840 -0.10541636 -0.22732134 Pairs 0.11616074 -0.48451642 -1.04481798 Total 1.15696388 -0.60210950 -0.64919873 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.84159065 Nuclear energy 119.67599834 Kinetic energy 191.96080332 One electron energy -491.90722184 Two electron energy 179.74043412 Virial quotient -1.00276091 Correlation energy -0.64919873 !RSPT2 STATE 2.3 Energy -192.490789376322 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.08448100 Dipole moment /Debye 0.00000000 0.00000000 0.21471521 !RSPT expec <2.3|H|2.3> -192.430290985212 Correlation energy -0.68110505 !RSPT3 STATE 2.3 Energy -192.522695694121 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1758.04 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.02 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 829.05 123.95 126.64 147.45 122.03 120.93 154.54 8.12 25.25 0.02 REAL TIME * 854.23 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -192.522695694121 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -192.52269569 -192.56250095 -192.80665501 -192.52359888 -192.56362620 -192.80870897 -191.84159065 ********************************************************************************************************************************** Molpro calculation terminated