Working directory : /state/partition2/1197234/molpro.8IVXYqisj9/ Global scratch directory : /state/partition2/1197234/molpro.8IVXYqisj9/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1197234/molpro.8IVXYqisj9/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma(+) states memory,1000,m file,2,c3nh_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 -3.59120182 C 0.00000000 0.00000000 -1.30693904 C 0.00000000 0.00000000 1.28880240 N 0.00000000 0.00000000 3.48692211 H 0.00000000 0.00000000 -5.59619886} BASIS=AVTZ INT {MULTI occ,9,4,4,0 closed,9,0,0,0 pspace,1.0 wf,26,1,0 wf,26,1,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C3NH, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma 64 bit serial version DATE: 01-Feb-22 TIME: 15:18:37 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 1000 MW Total memory per node: 1000 MW GA preallocation disabled GA check disabled Variable memory set to 1000.0 MW Permanent file 2 c3nh_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 19.63 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 = 26.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -1.48797810 -1.57575831 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.64444930 _HOMO = 2.20000000 _EHOMO = -0.42769768 _LUMO = 10.10000000 _ELUMO = 0.02572026 _ENERGY(1:2) = -168.75092611 -168.51066967 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 76.84162663 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOACETYLENE/molpro.xml _PGROUP = C2v _TIME = 10:35:44 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.65406439 1.65406439 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.84377485 -2.84377485 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 _LZLZ(1:2) = 0.00000000 0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.63 500 610 700 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 * 0.17 SEC DISK USED * 31.11 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -3.591201820 2 C 6.00 0.000000000 0.000000000 -1.306939040 3 C 6.00 0.000000000 0.000000000 1.288802400 4 N 7.00 0.000000000 0.000000000 3.486922110 5 H 1.00 0.000000000 0.000000000 -5.596198860 Bond lengths in Bohr (Angstrom) 1-2 2.284262780 1-5 2.004997040 2-3 2.595741440 3-4 2.198119710 ( 1.208779807) ( 1.060998742) ( 1.373607215) ( 1.163194857) Bond angles 1-2-3 179.99999852 2-1-5 179.99999852 2-3-4 179.99999791 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 295 NUMBER OF SYMMETRY AOS: 257 NUMBER OF CONTRACTIONS: 207 ( 87A1 + 49B1 + 49B2 + 22A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 4A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 17 ( 9A1 + 4B1 + 4B2 + 0A2 ) NUCLEAR REPULSION ENERGY 76.84162663 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.458E-05 0.105E-04 0.149E-04 0.262E-04 0.874E-04 0.167E-03 0.325E-03 0.565E-03 2 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 3 0.287E-03 0.437E-03 0.104E-02 0.220E-02 0.379E-02 0.562E-02 0.851E-02 0.897E-02 4 0.827E-02 0.228E-01 0.298E-01 0.703E-01 0.140E+00 0.151E+00 0.275E+00 0.365E+00 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 276.300 MB (compressed) written to integral file ( 49.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 60051906. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 4 SEGMENT LENGTH: 15997212 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 69967341. AND WROTE 47484199. INTEGRALS IN 138 RECORDS. CPU TIME: 1.06 SEC, REAL TIME: 1.33 SEC SORT2 READ 47484199. AND WROTE 60051906. INTEGRALS IN 1054 RECORDS. CPU TIME: 0.76 SEC, REAL TIME: 0.91 SEC FILE SIZES: FILE 1: 307.3 MBYTE, FILE 4: 578.8 MBYTE, TOTAL: 886.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 263.66 500 700 610 900 950 970 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 19.63 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 7.57 7.43 0.01 REAL TIME * 8.42 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** 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: 9 ( 9 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 900 (2468 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1168 (1568 determinants, 3136 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1062 ( 0 closed/active, 702 closed/virtual, 0 active/active, 360 active/virtual ) Total number of variables: 5098 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 8 43 0 -168.66303082 -168.66369344 -0.00066262 0.01961648 0.00006610 0.00003209 0.50E-01 0.84 2 6 23 0 -168.66369300 -168.66369301 -0.00000000 0.00010193 0.00000097 0.00000033 0.77E-04 1.61 3 6 13 0 -168.66369301 -168.66369301 -0.00000000 0.00000008 0.00000000 0.00000001 0.32E-06 2.38 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.10E-07) Final energy: -168.66369301 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99915 2.1 2.00000 0.00000 2 1 s 0.98451 3.1 2.00000 0.00000 3 1 s 0.99184 4.1 2.00000 0.00000 1 1 s 0.99255 5.1 2.00000 0.00000 1 4 s 0.44481 1 5 s 0.39858 2 4 s -0.27776 2 5 s -0.44502 3 2 s 0.61554 3 1 pz 0.30907 4 2 s 0.71710 4 1 pz -0.28464 6.1 2.00000 0.00000 1 2 s 0.62040 1 4 s 0.26299 1 1 pz 0.27030 2 2 s 0.70433 2 4 s -0.30421 2 5 s -0.48878 2 3 pz 0.38950 3 5 s 0.39508 7.1 2.00000 0.00000 1 2 s -0.47754 1 4 s -0.47759 1 3 pz -0.27607 2 2 s 0.27516 2 4 s 0.26652 2 1 pz 0.54530 2 3 pz -0.55194 3 2 s 0.41706 3 4 s 0.32777 3 1 pz -0.45844 4 2 s -0.25085 5 1 s -0.26765 8.1 2.00000 0.00000 1 4 s -0.25400 1 1 pz 0.67971 2 1 pz -0.39068 5 1 s -0.72393 5 3 s 0.38380 9.1 2.00000 0.00000 1 4 s -0.56676 1 3 pz -0.25623 2 3 pz -0.54964 3 2 s -0.31589 3 4 s 0.46388 3 1 pz -0.39748 4 2 s 0.50021 4 1 pz 0.75190 1.2 1.00000 0.00000 1 1 px 0.25865 2 1 px 0.41096 3 1 px 0.56399 4 1 px 0.48208 2.2 1.00000 0.00000 1 1 px 0.56653 2 1 px 0.49821 3 1 px -0.27215 4 1 px -0.45219 3.2 1.00000 0.00000 1 1 px 0.66660 2 1 px -0.49607 3 1 px -0.37799 4 1 px 0.56259 4.2 1.00000 0.00000 1 1 px 0.48658 2 1 px -0.73796 3 1 px 0.86272 4 1 px -0.71460 1.3 1.00000 0.00000 1 1 py 0.25865 2 1 py 0.41096 3 1 py 0.56399 4 1 py 0.48208 2.3 1.00000 0.00000 1 1 py 0.56653 2 1 py 0.49821 3 1 py -0.27215 4 1 py -0.45219 3.3 1.00000 0.00000 1 1 py 0.66660 2 1 py -0.49607 3 1 py -0.37799 4 1 py 0.56259 4.3 1.00000 0.00000 1 1 py 0.48658 2 1 py -0.73796 3 1 py 0.86272 4 1 py -0.71460 CI Coefficients of symmetry 1 (Singlet) ======================================= 2200 2200 0.93098174 2020 2200 -0.11794768 2200 2020 -0.11794766 2ab0 2ba0 0.07615789 2ba0 2ab0 0.07615789 abba 2200 -0.06341615 baab 2200 -0.06341615 2200 baab -0.06341613 2200 abba -0.06341613 2200 0220 -0.06316243 0220 2200 -0.06316240 0202 2200 -0.05357869 2200 0202 -0.05357867 Energy: -168.75294030 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa0 2200 0.64492036 2200 2aa0 0.64492031 a20a 2200 0.16422585 2200 a20a 0.16422582 2020 2aa0 -0.10452396 2aa0 2020 -0.10452396 baab 2aa0 -0.05466497 2aa0 baab -0.05466496 a02a 2200 -0.05384357 2200 a02a -0.05384356 Energy: -168.57444572 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -168.752940296420 Nuclear energy 76.84162663 Kinetic energy 168.56274785 One electron energy -379.02372391 Two electron energy 133.42915698 Virial ratio 2.00112832 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.48127789 Dipole moment /Debye 0.00000000 0.00000000 -3.76478626 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -168.574445719959 Nuclear energy 76.84162663 Kinetic energy 168.95034141 One electron energy -378.87177594 Two electron energy 133.45570360 Virial ratio 1.99777511 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.47104374 Dipole moment /Debye 0.00000000 0.00000000 -3.73877535 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 Singlet|DMZ|1.1 Singlet> -1.481277889510 au = -3.764786258420 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.471043738579 au = -3.738775345097 Debye Expectation values for two-electron operators: !MCSCF expec <1.1 Singlet|LZLZ|1.1 Singlet> -0.000000000000 !MCSCF expec <1.1 Triplet|LZLZ|1.1 Triplet> -0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58041 4 1 s 0.99915 2.1 2.00000 -11.28376 2 1 s 0.50271 3 1 s 0.86325 3.1 2.00000 -11.28234 2 1 s 0.85595 3 1 s -0.50481 4.1 2.00000 -11.26838 1 1 s 0.99293 5.1 2.00000 -1.23552 1 4 s 0.44375 1 5 s 0.39802 2 4 s -0.27633 2 5 s -0.44214 3 2 s 0.61424 3 1 pz 0.31090 4 2 s 0.71872 4 1 pz -0.28467 6.1 2.00000 -1.08340 1 2 s 0.61826 1 4 s 0.26324 1 1 pz 0.26883 2 2 s 0.70637 2 4 s -0.30430 2 5 s -0.49179 2 3 pz 0.38665 3 5 s 0.39532 7.1 2.00000 -0.88797 1 2 s -0.48095 1 4 s -0.47699 1 3 pz -0.27583 2 2 s 0.27073 2 4 s 0.26742 2 1 pz 0.54666 2 3 pz -0.55292 3 2 s 0.41824 3 4 s 0.32740 3 1 pz -0.45575 5 1 s -0.26797 8.1 2.00000 -0.73939 1 4 s -0.25573 1 1 pz 0.68008 2 1 pz -0.39021 5 1 s -0.72373 5 3 s 0.38347 9.1 2.00000 -0.58066 1 4 s -0.56719 1 3 pz -0.25665 2 3 pz -0.55112 3 2 s -0.31460 3 4 s 0.46473 3 1 pz -0.39916 4 2 s 0.49899 4 1 pz 0.75200 1.2 1.93036 -0.52110 1 1 px 0.26976 2 1 px 0.41780 3 1 px 0.55893 4 1 px 0.47536 2.2 1.69660 -0.37821 1 1 px 0.55567 2 1 px 0.49698 3 1 px -0.28064 4 1 px -0.46284 3.2 0.31149 0.07977 1 1 px 0.66567 2 1 px -0.48595 3 1 px -0.38974 4 1 px 0.56480 4.2 0.06154 0.41178 1 1 px 0.49427 2 1 px -0.74167 3 1 px 0.85805 4 1 px -0.71053 1.3 1.93036 -0.52110 1 1 py 0.26976 2 1 py 0.41780 3 1 py 0.55893 4 1 py 0.47536 2.3 1.69660 -0.37821 1 1 py 0.55567 2 1 py 0.49698 3 1 py -0.28064 4 1 py -0.46284 3.3 0.31149 0.07977 1 1 py 0.66567 2 1 py -0.48595 3 1 py -0.38974 4 1 py 0.56480 4.3 0.06154 0.41178 1 1 py 0.49427 2 1 py -0.74167 3 1 py 0.85805 4 1 py -0.71053 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 1 1 1 2 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 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 (Singlet) ======================================= 2200 2200 0.93106468 2020 2200 -0.11754219 2200 2020 -0.11754219 2ab0 2ba0 0.07589488 2ba0 2ab0 0.07589488 2200 baab -0.06411871 2200 abba -0.06411871 abba 2200 -0.06411871 baab 2200 -0.06411871 2200 0220 -0.06382760 0220 2200 -0.06382760 0202 2200 -0.05273351 2200 0202 -0.05273351 Energy: -168.75294030 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa0 2200 0.64404979 2200 2aa0 0.64404977 a20a 2200 0.16502782 2200 a20a 0.16502782 2aa0 2020 -0.10383351 2020 2aa0 -0.10383351 2aa0 baab -0.05524866 baab 2aa0 -0.05524866 a02a 2200 -0.05435549 2200 a02a -0.05435549 Energy: -168.57444572 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.63 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 10.53 2.96 7.43 0.01 REAL TIME * 11.63 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.45 sec, npass= 1 Memory used: 1.18 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.75294030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.92D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04819604 Zeroth-order valence energy: -12.62373114 Zeroth-order total energy: -117.83030056 First-order energy: -50.92263974 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04631202 -0.01389361 -168.76683390 -0.01389361 -0.44737600 0.46D-01 0.72D-01 2.35 2 1 1 1.12019734 -0.48691732 -169.23985762 -0.47302372 0.00069875 0.96D-04 0.14D-03 5.06 3 1 1 1.12002609 -0.48758779 -169.24052808 -0.00067047 -0.00049699 0.12D-05 0.43D-06 7.78 4 1 1 1.12011789 -0.48761942 -169.24055972 -0.00003163 0.00000415 0.59D-08 0.65D-08 10.53 5 1 1 1.12011891 -0.48761977 -169.24056007 -0.00000035 -0.00000274 0.88D-10 0.49D-10 13.23 6 1 1 1.12011957 -0.48761995 -169.24056025 -0.00000018 0.00000002 0.96D-12 0.65D-12 15.93 Energies without level shift correction: 6 1 1 1.12011957 -0.45158408 -169.20452438 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00615076 0.00282031 Space S -0.13192968 0.04592414 Space P -0.31350364 0.07137513 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 17.5% 16.6% P 0.3% 49.3% 0.6% Initialization: 6.3% Other: 3.1% Total CPU: 15.9 seconds ===================================== gnormi= 1.00282031 gnorms= 0.04592414 gnormp= 0.07137513 gnorm= 1.12011957 ecorri= -0.00615076 ecorrs= -0.13192968 ecorrp= -0.31350364 ecorr= -0.48761995 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9310647 222222/\02/\0 -0.1252550 2222220202200 -0.1175419 2222222002020 -0.1175419 22222/\/\2200 0.1101890 222222200/\/\ 0.1101890 22222/2\02/0\ -0.0716415 222222/0\/2\0 -0.0716415 22222/2\0/2\0 -0.0711202 2222222000220 -0.0638280 2222202202200 -0.0638280 22222/20\/20\ -0.0566622 2222202022200 -0.0527334 2222222000202 -0.0527334 222222/0\2/0\ -0.0512421 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 0.00282031 -0.00615076 0.47433675 Singles 0.04592414 -0.13192967 -0.28491502 Pairs 0.07137513 -0.31350362 -0.67704169 Total 1.12011957 -0.45158404 -0.48761995 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75294030 Nuclear energy 76.84162663 Kinetic energy 168.91131644 One electron energy -378.78793071 Two electron energy 132.70574383 Virial quotient -1.00194921 Correlation energy -0.48761995 !RSPT2 STATE 1.1 Energy -169.240560250263 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.47763260 Dipole moment /Debye 0.00000000 0.00000000 -3.75552147 !RSPT expec <1.1|H|1.1> -169.206660217032 Correlation energy -0.50822056 !RSPT3 STATE 1.1 Energy -169.261160855746 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.63 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 82.39 71.85 2.96 7.43 0.01 REAL TIME * 84.80 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** 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 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 493 conf 1168 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21661 conf 170866 CSFs N-2 el internal: 13219 conf 188700 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.57444572 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 170866 Number of internal configurations: 27888 Number of singly external configurations: 7871140 Number of doubly external configurations: 783560 Total number of contracted configurations: 8682588 Total number of uncontracted configurations: 956059428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04819604 Zeroth-order valence energy: -11.92636052 Zeroth-order total energy: -117.13292993 First-order energy: -51.44151579 Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.06741228 -0.02022368 -168.59466940 -0.02022368 -0.47147964 0.67D-01 0.74D-01 3.33 2 1 1 1.14236445 -0.51676979 -169.09121551 -0.49654611 0.00065253 0.14D-03 0.18D-03 7.90 3 1 1 1.14240559 -0.51759452 -169.09204024 -0.00082473 -0.00055852 0.28D-05 0.76D-06 12.48 4 1 1 1.14252138 -0.51763496 -169.09208068 -0.00004044 0.00000804 0.22D-07 0.18D-07 17.05 5 1 1 1.14252541 -0.51763625 -169.09208197 -0.00000128 -0.00000391 0.75D-09 0.19D-09 21.60 6 1 1 1.14252650 -0.51763656 -169.09208228 -0.00000032 0.00000010 0.95D-11 0.60D-11 26.16 7 1 1 1.14252657 -0.51763658 -169.09208230 -0.00000002 -0.00000004 0.44D-12 0.90D-13 30.72 Energies without level shift correction: 7 1 1 1.14252657 -0.47487861 -169.04932433 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00517352 0.00245605 Space S -0.15462648 0.06693704 Space P -0.31507862 0.07313348 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.4% S 17.4% 30.9% P 0.2% 39.3% 0.4% Initialization: 1.8% Other: 2.7% Total CPU: 30.7 seconds ===================================== gnormi= 1.00245605 gnorms= 0.06693704 gnormp= 0.07313348 gnorm= 1.14252657 ecorri= -0.00517352 ecorrs= -0.15462648 ecorrp= -0.31507862 ecorr= -0.51763658 Reference coefficients greater than 0.0500000 ============================================= 222222//02200 0.6440626 2222222002//0 0.6440369 22222/20/2200 0.1650304 222222200/20/ 0.1650249 222222//02020 -0.1038359 2222220202//0 -0.1038308 22222/\/\2//0 0.0875250 222222//0\//\ -0.0561742 22222/02/2200 -0.0543572 222222200/02/ -0.0543545 222222//0/\/\ 0.0503573 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 0.00245605 -0.00517352 0.50635790 Singles 0.06693704 -0.15462647 -0.33709802 Pairs 0.07313348 -0.31507861 -0.68689646 Total 1.14252657 -0.47487861 -0.51763658 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.57444572 Nuclear energy 76.84162663 Kinetic energy 169.20384827 One electron energy -378.51081518 Two electron energy 132.57710626 Virial quotient -0.99933946 Correlation energy -0.51763658 !RSPT2 STATE 1.1 Energy -169.092082301980 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.43899857 Dipole moment /Debye 0.00000000 0.00000000 -3.65732998 !RSPT expec <1.1|H|1.1> -169.032422833320 Correlation energy -0.52325103 !RSPT3 STATE 1.1 Energy -169.097696750666 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.63 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 221.81 139.42 71.85 2.96 7.43 0.01 REAL TIME * 226.47 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 563 conf 900 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21791 conf 95172 CSFs N-2 el internal: 14309 conf 99988 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.75294030 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.92D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 95172 Number of internal configurations: 17340 Number of singly external configurations: 4388440 Number of doubly external configurations: 783560 Total number of contracted configurations: 5189340 Total number of uncontracted configurations: 507070340 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04819604 Zeroth-order valence energy: -8.25941538 Zeroth-order total energy: -113.46598479 First-order energy: -55.28695550 Diagonal Coupling coefficients finished. Storage: 5080905 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 718319 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 1.04422300 -0.01326690 -168.76620719 -0.01326690 -0.44399307 0.44D-01 0.71D-01 1.84 2 1 1 1.11714439 -0.48252987 -169.23547017 -0.46926298 0.00068811 0.84D-04 0.14D-03 4.56 3 1 1 1.11696156 -0.48316337 -169.23610366 -0.00063349 -0.00047590 0.11D-05 0.38D-06 7.32 4 1 1 1.11704655 -0.48319264 -169.23613294 -0.00002927 0.00000394 0.48D-08 0.57D-08 10.05 5 1 1 1.11704740 -0.48319294 -169.23613324 -0.00000030 -0.00000254 0.72D-10 0.38D-10 12.76 6 1 1 1.11704799 -0.48319310 -169.23613340 -0.00000016 0.00000002 0.68D-12 0.53D-12 15.47 Energies without level shift correction: 6 1 1 1.11704799 -0.44807870 -169.20101900 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00598839 0.00264777 Space S -0.12979684 0.04385146 Space P -0.31229348 0.07054876 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.3% S 18.3% 17.5% P 0.3% 50.5% 0.6% Initialization: 2.4% Other: 3.2% Total CPU: 15.5 seconds ===================================== gnormi= 1.00264777 gnorms= 0.04385146 gnormp= 0.07054876 gnorm= 1.11704799 ecorri= -0.00598839 ecorrs= -0.12979684 ecorrp= -0.31229348 ecorr= -0.48319310 Reference coefficients greater than 0.0500000 ============================================= 2222222002200 0.9310647 222222/\02/\0 -0.1252550 2222220202200 -0.1175419 2222222002020 -0.1175419 22222/\/\2200 0.1101890 222222200/\/\ 0.1101890 22222/2\02/0\ -0.0716415 222222/0\/2\0 -0.0716415 22222/2\0/2\0 -0.0711202 2222222000220 -0.0638280 2222202202200 -0.0638280 22222/20\/20\ -0.0566622 2222202022200 -0.0527334 2222222000202 -0.0527334 222222/0\2/0\ -0.0512421 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 0.00264777 -0.00598839 0.47027771 Singles 0.04385146 -0.12979683 -0.27993713 Pairs 0.07054876 -0.31229346 -0.67353368 Total 1.11704799 -0.44807867 -0.48319310 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.75294030 Nuclear energy 76.84162663 Kinetic energy 168.90171792 One electron energy -378.78381060 Two electron energy 132.70605058 Virial quotient -1.00197994 Correlation energy -0.48319310 !RSPT2 STATE 1.1 Energy -169.236133398769 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.47919739 Dipole moment /Debye 0.00000000 0.00000000 -3.75949850 !RSPT expec <1.1|H|1.1> -169.208006003512 Correlation energy -0.50833023 !RSPT3 STATE 1.1 Energy -169.261270527127 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.63 500 610 700 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 * 293.00 71.18 139.42 71.85 2.96 7.43 0.01 REAL TIME * 298.76 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** 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 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 493 conf 1168 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 21661 conf 170866 CSFs N-2 el internal: 13219 conf 188700 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 4 0 0 0 ) Number of closed-shell orbitals: 5 ( 5 0 0 0 ) Number of active orbitals: 8 ( 0 4 4 0 ) Number of external orbitals: 190 ( 78 45 45 22 ) 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: 23 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -168.57444572 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 170866 Number of internal configurations: 27888 Number of singly external configurations: 7871140 Number of doubly external configurations: 783560 Total number of contracted configurations: 8682588 Total number of uncontracted configurations: 956059428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-02 FXMAX= 0.75D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.84162663 Core energy: -182.04819604 Zeroth-order valence energy: -7.89041224 Zeroth-order total energy: -113.09698165 First-order energy: -55.47746407 Diagonal Coupling coefficients finished. Storage: 7154323 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1908542 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 1.05340968 -0.01602291 -168.59046863 -0.01602291 -0.45719547 0.53D-01 0.71D-01 3.30 2 1 1 1.12580215 -0.49749361 -169.07193933 -0.48147071 0.00061780 0.97D-04 0.14D-03 7.83 3 1 1 1.12570151 -0.49814969 -169.07259541 -0.00065607 -0.00046566 0.12D-05 0.46D-06 12.38 4 1 1 1.12579759 -0.49818251 -169.07262823 -0.00003282 0.00000550 0.69D-08 0.74D-08 16.91 5 1 1 1.12579921 -0.49818303 -169.07262875 -0.00000053 -0.00000268 0.12D-09 0.57D-10 21.42 6 1 1 1.12579996 -0.49818325 -169.07262897 -0.00000021 0.00000005 0.12D-11 0.10D-11 25.95 Energies without level shift correction: 6 1 1 1.12579996 -0.46044326 -169.03488898 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00489272 0.00216788 Space S -0.14441380 0.05306930 Space P -0.31113674 0.07056278 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.6% S 17.2% 30.2% P 0.3% 38.4% 0.4% Initialization: 2.0% Other: 2.9% Total CPU: 25.9 seconds ===================================== gnormi= 1.00216788 gnorms= 0.05306930 gnormp= 0.07056278 gnorm= 1.12579996 ecorri= -0.00489272 ecorrs= -0.14441380 ecorrp= -0.31113674 ecorr= -0.49818325 Reference coefficients greater than 0.0500000 ============================================= 222222//02200 0.6440626 2222222002//0 0.6440369 22222/20/2200 0.1650304 222222200/20/ 0.1650249 222222//02020 -0.1038359 2222220202//0 -0.1038308 22222/\/\2//0 0.0875250 222222//0\//\ -0.0561742 22222/02/2200 -0.0543572 222222200/02/ -0.0543545 222222//0/\/\ 0.0503573 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 0.00216788 -0.00489272 0.48759572 Singles 0.05306930 -0.14441379 -0.31250120 Pairs 0.07056278 -0.31113672 -0.67327777 Total 1.12579996 -0.46044322 -0.49818325 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -168.57444572 Nuclear energy 76.84162663 Kinetic energy 169.22627739 One electron energy -378.58213402 Two electron energy 132.66787843 Virial quotient -0.99909205 Correlation energy -0.49818325 !RSPT2 STATE 1.1 Energy -169.072628969175 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.46054323 Dipole moment /Debye 0.00000000 0.00000000 -3.71208746 !RSPT expec <1.1|H|1.1> -169.037081035074 Correlation energy -0.52083482 !RSPT3 STATE 1.1 Energy -169.095280539603 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 284.23 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.63 500 610 700 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 * 428.00 135.01 71.18 139.42 71.85 2.96 7.43 0.01 REAL TIME * 435.61 SEC DISK USED * 864.83 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -169.095280539603 RS3 RS3 RS3 RS3 MULTI -169.09528054 -169.26127053 -169.09769675 -169.26116086 -168.57444572 ********************************************************************************************************************************** Molpro calculation terminated