Working directory : /state/partition1/1193457/molpro.exPNbj64RH/ Global scratch directory : /state/partition1/1193457/molpro.exPNbj64RH/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1193457/molpro.exPNbj64RH/ 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= 0.01 sec ***,acetone, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A1 calculation including sigma and sigma* memory,2000,m file,2,acet_sa2cas6_avtz_a1.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,9,3,6,1 closed,7,1,4,1 wf,32,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,1,0 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(6,6)/aug-cc-pVTZ 1A1,2A1 calculation including sigma a 64 bit serial version DATE: 19-Dec-21 TIME: 10:22:32 ********************************************************************************************************************************** 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_sa2cas6_avtz_a1.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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -1.50892156 -0.46128467 _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(1:2) = -192.09177786 -191.83342435 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 13.95526796 13.95526796 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -5.08528816 -5.08528816 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = 0.07624456 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 * 0.12 0.01 REAL TIME * 0.18 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: 6.79 SEC, REAL TIME: 9.06 SEC SORT2 READ 337816906. AND WROTE 342348883. INTEGRALS IN 8010 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.28 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 * 25.42 25.30 0.01 REAL TIME * 34.58 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: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 55 (112 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 1666 ( 24 closed/active, 1146 closed/virtual, 0 active/active, 496 active/virtual ) Total number of variables: 1890 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 4 0 -191.96260110 -191.96260110 -0.00000000 0.00000024 0.00000000 0.00000000 0.43E-06 3.58 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.66E-10) Final energy: -191.96260110 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99824 2.1 2.00000 0.00000 1 1 s 1.00059 3.1 2.00000 0.00000 2 1 s 1.00099 4.1 2.00000 0.00000 1 2 s 0.25048 4 2 s 0.85502 4 1 pz 0.27699 5.1 2.00000 0.00000 1 2 s 0.42478 2 2 s 0.65827 4 2 s -0.35789 7 1 s 0.36288 6.1 2.00000 0.00000 1 2 s -0.54671 1 1 pz 0.26029 2 2 s 0.32792 2 1 py 0.48388 5 1 s 0.39276 7 1 s 0.45345 7.1 2.00000 0.00000 2 1 pz 0.60014 2 1 py 0.29428 5 1 s 0.64967 5 3 s -0.32333 7 1 s -0.49963 8.1 1.00000 0.00000 1 2 s -0.36533 1 1 pz -0.60275 4 1 pz 0.76831 9.1 1.00000 0.00000 1 2 s -0.87486 1 4 s -0.54476 1 5 s -0.97949 1 1 pz -1.09895 2 4 s 0.27200 2 5 s 0.41142 4 2 s 0.66178 4 4 s 0.60893 4 5 s 0.63951 4 1 pz -1.31446 1.2 2.00000 0.00000 2 1 px 0.64611 7 1 s 0.80123 7 3 s -0.42574 2.2 1.00000 0.00000 1 1 px 0.45400 4 1 px 0.79581 3.2 1.00000 0.00000 1 1 px 0.83479 4 1 px -1.09088 4 3 px 0.38033 1.3 2.00000 0.00000 2 1 s 1.00025 2.3 2.00000 0.00000 1 1 py 0.30172 2 2 s 0.79879 2 4 s -0.26388 5 1 s 0.35213 7 1 s 0.45605 3.3 2.00000 0.00000 1 1 py 0.53128 2 4 s -0.36448 2 1 pz 0.54221 4 1 py 0.26004 7 1 s -0.55138 7 3 s 0.27336 4.3 2.00000 0.00000 1 1 py -0.32050 2 4 s 0.29097 2 1 py 0.60946 2 1 pz 0.33016 5 1 s 0.74579 5 3 s -0.39664 7 1 s -0.29111 5.3 1.00000 0.00000 4 1 py 0.90660 6.3 1.00000 0.00000 1 3 py -0.27740 1 4 py -1.98113 2 4 s -0.33585 2 5 s 2.87300 2 3 py -0.49542 2 4 py -2.02529 2 4 pz 0.51396 5 3 s 0.58103 5 4 s 3.13066 7 4 s 1.21967 1.4 2.00000 0.00000 2 1 px 0.68517 7 1 s 0.85525 7 3 s -0.39112 CI Coefficients of symmetry 1 ============================= 20 20 20 0.97344851 -0.06706740 20 20 ba -0.04969355 -0.68915612 20 20 ab 0.04969355 0.68915612 20 02 20 -0.13283225 0.01050146 20 ba 20 -0.08025263 0.02848701 20 ab 20 0.08025263 -0.02848701 20 02 ba 0.00597709 0.07884871 20 02 ab -0.00597709 -0.07884871 20 ab ba 0.00835613 0.06966745 20 ba ab 0.00835613 0.06966745 02 20 20 -0.06295864 0.00429698 ab ba 20 0.05649191 -0.00388974 ba ab 20 0.05649191 -0.00388974 Energy: -192.09177787 -191.83342434 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.091777867585 Nuclear energy 119.67599834 Kinetic energy 192.55653175 One electron energy -498.79673028 Two electron energy 187.02895407 Virial ratio 1.99758640 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.50892088 Dipole moment /Debye 0.00000000 0.00000000 -3.83504312 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -191.833424341497 Nuclear energy 119.67599834 Kinetic energy 191.13141753 One electron energy -491.25214760 Two electron energy 179.74272493 Virial ratio 2.00367290 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.46128561 Dipole moment /Debye 0.00000000 0.00000000 -1.17239429 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> -1.508920877013 au = -3.835043122599 Debye !MCSCF expec <2.1|DMZ|2.1> -0.461285612731 au = -1.172394287604 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.076244403766 au = 0.193781251724 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.69505 4 1 s 0.99824 2.1 2.00000 -11.40158 1 1 s 1.00059 3.1 2.00000 -11.28585 2 1 s 1.00099 4.1 2.00000 -1.27076 1 2 s 0.25048 4 2 s 0.85502 4 1 pz 0.27699 5.1 2.00000 -1.10086 1 2 s 0.42478 2 2 s 0.65827 4 2 s -0.35789 7 1 s 0.36288 6.1 2.00000 -0.76984 1 2 s -0.54671 1 1 pz 0.26029 2 2 s 0.32792 2 1 py 0.48388 5 1 s 0.39276 7 1 s 0.45345 7.1 2.00000 -0.64015 2 1 pz 0.60014 2 1 py 0.29428 5 1 s 0.64967 5 3 s -0.32333 7 1 s -0.49963 8.1 1.97916 -0.98839 1 2 s -0.36478 1 1 pz -0.60206 4 1 pz 0.76914 9.1 0.02110 0.93089 1 2 s -0.87509 1 4 s -0.54466 1 5 s -0.97941 1 1 pz -1.09933 2 4 s 0.27196 2 5 s 0.41138 4 2 s 0.66166 4 4 s 0.60899 4 5 s 0.63949 4 1 pz -1.31397 1.2 2.00000 -0.65154 2 1 px 0.64611 7 1 s 0.80123 7 3 s -0.42574 2.2 1.94302 -0.62290 1 1 px 0.44214 4 1 px 0.81118 3.2 0.05711 0.27055 1 1 px 0.84113 4 1 px -1.07950 4 3 px 0.38023 1.3 2.00000 -11.28587 2 1 s 1.00025 2.3 2.00000 -1.01793 1 1 py 0.30172 2 2 s 0.79879 2 4 s -0.26388 5 1 s 0.35213 7 1 s 0.45605 3.3 2.00000 -0.68789 1 1 py 0.53128 2 4 s -0.36448 2 1 pz 0.54221 4 1 py 0.26004 7 1 s -0.55138 7 3 s 0.27336 4.3 2.00000 -0.58044 1 1 py -0.32050 2 4 s 0.29097 2 1 py 0.60946 2 1 pz 0.33016 5 1 s 0.74579 5 3 s -0.39664 7 1 s -0.29111 5.3 1.49970 -0.42923 4 1 py 0.90535 7 3 s -0.25038 6.3 0.49990 0.01768 1 3 py -0.27505 1 4 py -1.97973 2 4 s -0.33929 2 5 s 2.87132 2 3 py -0.49414 2 4 py -2.02545 2 4 pz 0.51371 5 3 s 0.57642 5 4 s 3.13075 7 4 s 1.21955 1.4 2.00000 -0.60411 2 1 px 0.68517 7 1 s 0.85525 7 3 s -0.39112 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 ============================= 20 20 20 0.97247040 -0.03984557 20 20 ab 0.03128504 0.69122249 20 20 ba -0.03128504 -0.69122249 20 02 20 -0.13051364 0.00660618 20 ab 20 0.09566751 -0.03125169 20 ba 20 -0.09566751 0.03125169 20 02 ab -0.00366751 -0.08034350 20 02 ba 0.00366751 0.08034350 02 20 20 -0.06278992 0.00248712 20 ab ba 0.00939373 0.05821707 20 ba ab 0.00939373 0.05821707 ba ab 20 0.05600965 -0.00226365 ab ba 20 0.05600965 -0.00226365 Energy: -192.09177787 -191.83342434 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.86 500 700 610 900 950 970 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 * 31.74 6.31 25.30 0.01 REAL TIME * 41.54 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: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.49 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.09177787 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57310223 Zeroth-order valence energy: -16.30314672 Zeroth-order total energy: -105.20025062 First-order energy: -86.89152725 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03299332 -0.00989800 -192.10167586 -0.00989800 -0.64572948 0.33D-01 0.14D+00 4.09 2 1 1 1.16618241 -0.68220637 -192.77398424 -0.67230837 0.00134981 0.10D-02 0.70D-03 5.39 3 1 1 1.16127504 -0.68505479 -192.77683266 -0.00284842 -0.00298540 0.69D-04 0.19D-04 6.76 4 1 1 1.16190828 -0.68542235 -192.77720022 -0.00036756 0.00032232 0.48D-05 0.17D-05 8.26 5 1 1 1.16197302 -0.68545321 -192.77723108 -0.00003086 -0.00015501 0.48D-06 0.11D-06 9.57 6 1 1 1.16197674 -0.68545519 -192.77723306 -0.00000198 0.00002825 0.48D-07 0.12D-07 10.92 7 1 1 1.16198301 -0.68545721 -192.77723508 -0.00000202 -0.00001119 0.55D-08 0.11D-08 12.29 8 1 1 1.16198230 -0.68545695 -192.77723482 0.00000026 0.00000265 0.66D-09 0.13D-09 13.65 9 1 1 1.16198287 -0.68545711 -192.77723498 -0.00000016 -0.00000097 0.86D-10 0.14D-10 14.96 Energies without level shift correction: 9 1 1 1.16198287 -0.63686225 -192.72864012 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00406422 0.00183232 Space S -0.09499542 0.03120573 Space P -0.53780261 0.12894482 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 8.0% 4.5% P 0.3% 53.6% 4.5% Initialization: 25.1% Other: 2.6% Total CPU: 15.0 seconds ===================================== gnormi= 1.00183232 gnorms= 0.03120573 gnormp= 0.12894482 gnorm= 1.16198287 ecorri= -0.00406422 ecorrs= -0.09499542 ecorrp= -0.53780261 ecorr= -0.68545711 Reference coefficients greater than 0.0500000 ============================================= 222220220222202 0.9724704 2222202/\222202 0.1352944 222220202222202 -0.1305136 2222/\2/\222202 -0.0931697 222202220222202 -0.0627899 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 0.00183232 -0.00406421 0.67670872 Singles 0.03120573 -0.09499558 -0.20448799 Pairs 0.12894482 -0.53780271 -1.15767784 Total 1.16198287 -0.63686249 -0.68545711 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09177787 Nuclear energy 119.67599834 Kinetic energy 192.53795994 One electron energy -497.60694380 Two electron energy 185.15371048 Virial quotient -1.00124274 Correlation energy -0.68545711 !RSPT2 STATE 1.1 Energy -192.777234981468 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.30787335 Dipole moment /Debye 0.00000000 0.00000000 -3.32406475 !RSPT expec <1.1|H|1.1> -192.710087809887 Correlation energy -0.71846563 !RSPT3 STATE 1.1 Energy -192.810243496400 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.86 500 700 610 900 950 970 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 * 73.17 41.43 6.31 25.30 0.01 REAL TIME * 84.83 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: 1 Singlet Number of electrons: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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 -191.83342434 1 -192.09177787 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57310223 Zeroth-order valence energy: -20.55647546 Zeroth-order total energy: -109.45357935 First-order energy: -82.37984499 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.04063599 -0.01219080 -191.84561514 -0.01219080 -0.59422521 0.41D-01 0.11D+00 0.74 2 1 2 1.16246654 -0.66368378 -192.49710812 -0.65149299 -0.00198152 0.74D-03 0.29D-03 2.16 3 1 2 1.16922955 -0.66914995 -192.50257429 -0.00546616 -0.00188133 0.30D-04 0.63D-05 3.54 4 1 2 1.16990662 -0.66946382 -192.50288816 -0.00031387 -0.00011108 0.23D-05 0.42D-06 4.83 5 1 2 1.17004675 -0.66951203 -192.50293637 -0.00004821 -0.00007140 0.20D-06 0.30D-07 6.15 6 1 2 1.17007584 -0.66952126 -192.50294560 -0.00000922 -0.00000806 0.32D-07 0.37D-08 7.47 7 1 2 1.17008499 -0.66952403 -192.50294837 -0.00000277 -0.00000402 0.40D-08 0.45D-09 8.77 8 1 2 1.17008751 -0.66952481 -192.50294915 -0.00000078 -0.00000068 0.77D-09 0.74D-10 10.07 9 1 2 1.17008843 -0.66952507 -192.50294941 -0.00000026 -0.00000031 0.11D-09 0.11D-10 11.36 Energies without level shift correction: 9 1 2 1.17008843 -0.61849854 -192.45192288 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01293946 0.00750033 Space S -0.11383981 0.04311804 Space P -0.49171926 0.11947007 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 10.5% 5.7% P 0.4% 68.7% 6.3% Initialization: 1.4% Other: 3.1% Total CPU: 11.4 seconds ===================================== gnormi= 1.00750033 gnorms= 0.04311804 gnormp= 0.11947007 gnorm= 1.17008843 ecorri= -0.01293946 ecorrs= -0.11383981 ecorrp= -0.49171926 ecorr= -0.66952507 Reference coefficients greater than 0.0500000 ============================================= 222220220222/\2 0.9775362 222220202222/\2 -0.1136228 2222/\2/\222/\2 -0.0927176 2222202/\222/\2 -0.0871349 222202220222/\2 -0.0642019 2222202//222\\2 -0.0507478 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00750033 -0.01293945 0.64151094 Singles 0.04311804 -0.11383970 -0.24646322 Pairs 0.11947007 -0.49171922 -1.06457279 Total 1.17008843 -0.61849836 -0.66952507 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.83342434 Nuclear energy 119.67599834 Kinetic energy 191.96519714 One electron energy -491.75782443 Two electron energy 179.57887668 Virial quotient -1.00280130 Correlation energy -0.66952507 !RSPT2 STATE 2.1 Energy -192.502949408665 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.60468226 Dipole moment /Debye 0.00000000 0.00000000 -1.53684833 !RSPT expec <2.1|H|2.1> -192.424961178517 Correlation energy -0.69215046 !RSPT3 STATE 2.1 Energy -192.525574805351 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.86 500 700 610 900 950 970 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 * 110.95 37.78 41.43 6.31 25.30 0.01 REAL TIME * 124.21 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: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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 -192.09177787 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57310223 Zeroth-order valence energy: -10.34592744 Zeroth-order total energy: -99.24303133 First-order energy: -92.84874653 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.02949199 -0.00884760 -192.10062546 -0.00884760 -0.64258935 0.29D-01 0.14D+00 0.50 2 1 1 1.16337415 -0.67903145 -192.77080932 -0.67018386 0.00087803 0.75D-03 0.66D-03 1.79 3 1 1 1.15836458 -0.68158634 -192.77336420 -0.00255488 -0.00274766 0.49D-04 0.16D-04 3.09 4 1 1 1.15901874 -0.68193723 -192.77371510 -0.00035090 0.00025833 0.28D-05 0.13D-05 4.39 5 1 1 1.15907537 -0.68196323 -192.77374110 -0.00002600 -0.00013174 0.25D-06 0.75D-07 5.69 6 1 1 1.15908211 -0.68196584 -192.77374371 -0.00000261 0.00002089 0.21D-07 0.73D-08 7.00 7 1 1 1.15908721 -0.68196747 -192.77374534 -0.00000163 -0.00000857 0.21D-08 0.60D-09 8.32 8 1 1 1.15908692 -0.68196734 -192.77374521 0.00000013 0.00000177 0.21D-09 0.61D-10 9.61 9 1 1 1.15908733 -0.68196745 -192.77374532 -0.00000011 -0.00000066 0.23D-10 0.59D-11 10.89 Energies without level shift correction: 9 1 1 1.15908733 -0.63424125 -192.72601912 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00388093 0.00159890 Space S -0.09274692 0.02862898 Space P -0.53761340 0.12885946 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 11.0% 6.1% P 0.4% 70.0% 6.2% Initialization: 1.6% Other: 3.0% Total CPU: 10.9 seconds ===================================== gnormi= 1.00159890 gnorms= 0.02862898 gnormp= 0.12885946 gnorm= 1.15908733 ecorri= -0.00388093 ecorrs= -0.09274692 ecorrp= -0.53761340 ecorr= -0.68196745 Reference coefficients greater than 0.0500000 ============================================= 222220220222202 0.9724704 2222202/\222202 0.1352944 222220202222202 -0.1305136 2222/\2/\222202 -0.0931697 222202220222202 -0.0627899 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 0.00159890 -0.00388093 0.67362165 Singles 0.02862898 -0.09274699 -0.19945220 Pairs 0.12885946 -0.53761346 -1.15613691 Total 1.15908733 -0.63424138 -0.68196745 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.09177787 Nuclear energy 119.67599834 Kinetic energy 192.59366700 One electron energy -497.74012469 Two electron energy 185.29038103 Virial quotient -1.00093502 Correlation energy -0.68196745 !RSPT2 STATE 1.1 Energy -192.773745320683 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.34363649 Dipole moment /Debye 0.00000000 0.00000000 -3.41495963 !RSPT expec <1.1|H|1.1> -192.710767014081 Correlation energy -0.71746252 !RSPT3 STATE 1.1 Energy -192.809240384501 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.86 500 700 610 900 950 970 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 * 148.00 37.04 37.78 41.43 6.31 25.30 0.01 REAL TIME * 162.72 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: 1 Singlet Number of electrons: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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 -191.83342434 1 -192.09177787 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.26D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.35D+00 FXMAX= 0.58D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.67599834 Core energy: -208.57310223 Zeroth-order valence energy: -14.84122747 Zeroth-order total energy: -103.73833136 First-order energy: -88.09509298 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03429667 -0.01028900 -191.84371334 -0.01028900 -0.58685559 0.34D-01 0.11D+00 0.70 2 1 2 1.15402361 -0.65317076 -192.48659510 -0.64288176 -0.00209401 0.55D-03 0.27D-03 2.00 3 1 2 1.16024466 -0.65815490 -192.49157924 -0.00498414 -0.00169647 0.20D-04 0.55D-05 3.29 4 1 2 1.16083649 -0.65842597 -192.49185032 -0.00027108 -0.00010734 0.91D-06 0.31D-06 4.58 5 1 2 1.16094293 -0.65846238 -192.49188673 -0.00003641 -0.00005977 0.60D-07 0.16D-07 5.88 6 1 2 1.16096239 -0.65846850 -192.49189284 -0.00000611 -0.00000671 0.42D-08 0.12D-08 7.18 7 1 2 1.16096739 -0.65847006 -192.49189440 -0.00000157 -0.00000293 0.36D-09 0.92D-10 8.48 8 1 2 1.16096850 -0.65847035 -192.49189469 -0.00000029 -0.00000045 0.33D-10 0.86D-11 9.78 9 1 2 1.16096882 -0.65847043 -192.49189477 -0.00000008 -0.00000018 0.33D-11 0.79D-12 11.08 Energies without level shift correction: 9 1 2 1.16096882 -0.61017979 -192.44360413 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01196587 0.00616403 Space S -0.10818221 0.03657530 Space P -0.49003171 0.11822949 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 10.8% 5.9% P 0.4% 68.3% 6.2% Initialization: 1.4% Other: 3.2% Total CPU: 11.1 seconds ===================================== gnormi= 1.00616403 gnorms= 0.03657530 gnormp= 0.11822949 gnorm= 1.16096882 ecorri= -0.01196587 ecorrs= -0.10818221 ecorrp= -0.49003171 ecorr= -0.65847043 Reference coefficients greater than 0.0500000 ============================================= 222220220222/\2 0.9775362 222220202222/\2 -0.1136228 2222/\2/\222/\2 -0.0927176 2222202/\222/\2 -0.0871349 222202220222/\2 -0.0642019 2222202//222\\2 -0.0507478 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00616403 -0.01196586 0.63264463 Singles 0.03657530 -0.10818216 -0.23348781 Pairs 0.11822949 -0.49003169 -1.05762725 Total 1.16096882 -0.61017971 -0.65847043 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -191.83342434 Nuclear energy 119.67599834 Kinetic energy 191.89899271 One electron energy -491.63173611 Two electron energy 179.46384300 Virial quotient -1.00308966 Correlation energy -0.65847043 !RSPT2 STATE 2.1 Energy -192.491894773458 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.60136582 Dipole moment /Debye 0.00000000 0.00000000 -1.52841933 !RSPT expec <2.1|H|2.1> -192.428342770203 Correlation energy -0.69068177 !RSPT3 STATE 2.1 Energy -192.524106108104 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1751.86 500 700 610 900 950 970 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 * 185.25 37.26 37.04 37.78 41.43 6.31 25.30 0.01 REAL TIME * 201.42 SEC DISK USED * 5.81 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -192.524106108104 RS3 RS3 RS3 RS3 MULTI -192.52410611 -192.80924038 -192.52557481 -192.81024350 -191.83342434 ********************************************************************************************************************************** Molpro calculation terminated