Working directory : /state/partition1/1198685/molpro.TWOv84I5F2/ Global scratch directory : /state/partition1/1198685/molpro.TWOv84I5F2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198685/molpro.TWOv84I5F2/ id : irsamc Nodes nprocs compute-15-0.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation memory,2000,m file,2,mcyclo_sa2cas5_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 0.53512883 C 0.00000000 0.00000000 3.04739824 C 0.00000000 1.25042956 -1.88571561 C 0.00000000 -1.25042956 -1.88571561 H 0.00000000 2.96887531 -2.96270271 H 0.00000000 -2.96887531 -2.96270271 H 0.00000000 1.75335023 4.08608382 H 0.00000000 -1.75335023 4.08608382} BASIS=AVTZ INT {MULTI occ,9,3,4,1 closed,8,0,4,0 wf,28,1,0 wf,28,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,2,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1 B1 calculation 64 bit serial version DATE: 08-Feb-22 TIME: 23:20:33 ********************************************************************************************************************************** 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 mcyclo_sa2cas5_avtz_b1.wfu assigned. Implementation=df Size= 24.80 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 28.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.96011231 _HOMO = 2.20000000 _EHOMO = -0.29702348 _LUMO = 9.10000000 _ELUMO = 0.02648191 _ENERGC = -154.16315455 _ENERGY = -154.16437210 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 96.06069849 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 10-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml _PGROUP = C2v _TIME = 16:16:39 _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) = -1.25860728 -1.25860728 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.11333732 1.11333732 _TRDMX = -0.13700093 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.44 SEC DISK USED * 36.28 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 0.535128830 2 C 6.00 0.000000000 0.000000000 3.047398240 3 C 6.00 0.000000000 1.250429560 -1.885715610 4 C 6.00 0.000000000 -1.250429560 -1.885715610 5 H 1.00 0.000000000 2.968875310 -2.962702710 6 H 1.00 0.000000000 -2.968875310 -2.962702710 7 H 1.00 0.000000000 1.753350230 4.086083820 8 H 1.00 0.000000000 -1.753350230 4.086083820 Bond lengths in Bohr (Angstrom) 1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770 ( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113) 3-4 2.500859120 3-5 2.028042655 4-6 2.028042655 ( 1.323397654) ( 1.073193956) ( 1.073193956) Bond angles 1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965 1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183 3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 332 NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 ) NUCLEAR REPULSION ENERGY 96.06069849 Eigenvalues of metric 1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03 2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01 3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03 4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1073.480 MB (compressed) written to integral file ( 58.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.56 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.85 SEC, REAL TIME: 2.37 SEC FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 904.97 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 12.91 12.79 0.01 REAL TIME * 15.31 SEC DISK USED * 3.11 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: 12 ( 8 0 4 0 ) Number of active orbitals: 5 ( 1 3 0 1 ) Number of external orbitals: 259 ( 91 49 80 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 19 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 11 (24 determinants, 100 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1333 ( 8 closed/active, 1048 closed/virtual, 0 active/active, 277 active/virtual ) Total number of variables: 1385 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 4 4 0 -153.67429779 -153.67429779 -0.00000000 0.00000000 0.00000000 0.00000000 0.24E-07 1.40 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.53E-09) Final energy: -153.67429779 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99033 2.1 2.00000 0.00000 3 1 s 0.98999 3.1 2.00000 0.00000 2 1 s 1.00030 4.1 2.00000 0.00000 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044 5.1 2.00000 0.00000 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492 7 1 s 0.35471 6.1 2.00000 0.00000 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532 5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646 7.1 2.00000 0.00000 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559 5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148 8.1 2.00000 0.00000 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765 3 1 py 0.66583 5 1 s 0.29141 9.1 1.00000 0.00000 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236 2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210 3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825 5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664 1.2 1.00000 0.00000 1 1 px 0.47665 3 1 px 0.64622 2.2 1.00000 0.00000 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718 3.2 1.00000 0.00000 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010 1.3 2.00000 0.00000 3 1 s 1.00082 2.3 2.00000 0.00000 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438 5 3 s -0.28121 3.3 2.00000 0.00000 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542 7 3 s -0.51748 4.3 2.00000 0.00000 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623 5 3 s 0.27315 7 1 s -0.47469 1.4 1.00000 0.00000 3 1 px 1.21332 CI Coefficients of symmetry 1 ============================= 0 220 0 0.96180100 0 202 0 -0.13668077 0 020 2 -0.10442914 0 ba0 2 0.09489956 0 ab0 2 -0.09489956 0 200 2 -0.07434117 0 2ab 0 -0.06508573 0 2ba 0 0.06508573 0 ba2 0 -0.06190419 0 ab2 0 0.06190419 Energy: -153.76476153 CI Coefficients of symmetry 2 ============================= b 2a0 0 -0.68745360 a 2b0 0 0.68745360 b 20a 0 -0.09918982 a 20b 0 0.09918982 a 0b0 2 -0.06968386 b 0a0 2 0.06968386 a bab 0 0.05596264 b aba 0 0.05596264 Energy: -153.58383404 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.764761534772 Nuclear energy 96.06069849 Kinetic energy 154.01894397 One electron energy -397.12143688 Two electron energy 147.29597686 Virial ratio 1.99834967 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74965446 Dipole moment /Debye 0.00000000 0.00000000 -1.90530679 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -153.583834044308 Nuclear energy 96.06069849 Kinetic energy 153.01806325 One electron energy -391.86571888 Two electron energy 142.22118635 Virial ratio 2.00369741 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.61131357 Dipole moment /Debye 0.00000000 0.00000000 1.55370234 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.749654464572 au = -1.905306794067 Debye !MCSCF expec <1.2|DMZ|1.2> 0.611313566872 au = 1.553702335290 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.137000933158 au = -0.348198831695 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.32793 1 1 s 0.99033 2.1 2.00000 -11.32319 3 1 s 0.98999 3.1 2.00000 -11.26622 2 1 s 1.00030 4.1 2.00000 -1.25362 1 2 s 0.50729 1 4 s -0.36097 3 2 s 0.72893 3 1 py -0.31044 5.1 2.00000 -1.03629 1 2 s 0.39131 1 1 pz 0.37789 2 2 s 0.70928 3 2 s -0.30492 7 1 s 0.35471 6.1 2.00000 -0.80246 1 2 s 0.35902 3 2 s -0.37154 3 1 pz 0.49963 3 1 py -0.27532 5 1 s -0.60081 5 3 s 0.36700 7 1 s -0.27646 7.1 2.00000 -0.71634 1 2 s -0.33404 1 1 pz -0.32110 2 1 pz 0.52773 3 1 py -0.47559 5 1 s -0.36766 5 3 s 0.26333 7 1 s 0.55112 7 3 s -0.30148 8.1 2.00000 -0.57813 1 4 s 0.25611 1 1 pz -0.42621 2 1 pz 0.35720 3 1 pz 0.49765 3 1 py 0.66583 5 1 s 0.29141 9.1 0.50001 0.00636 1 4 s -0.66890 1 5 s -2.93314 2 5 s 0.50550 2 3 pz -0.37236 2 4 pz -0.52266 3 4 s -0.47986 3 5 s -0.35806 3 3 pz 0.28210 3 3 py -0.45935 3 4 pz 0.57187 3 4 py -0.82331 5 3 s 0.88825 5 4 s 1.48159 7 3 s 0.51704 7 4 s 0.73664 1.2 1.94573 -0.54039 1 1 px 0.47665 3 1 px 0.64622 2.2 1.44677 -0.27349 1 1 px 0.32918 2 1 px 0.65110 3 1 px -0.48718 3.2 0.05701 0.23275 1 1 px -0.84561 2 1 px 0.81651 3 1 px 0.35010 1.3 2.00000 -11.32148 3 1 s 1.00082 2.3 2.00000 -0.83891 3 2 s 0.71689 3 4 s 0.31822 3 1 py 0.36882 5 1 s 0.65438 5 3 s -0.28121 3.3 2.00000 -0.64703 1 1 py 0.31176 2 1 py 0.61071 5 1 s -0.25582 7 1 s 0.72542 7 3 s -0.51748 4.3 2.00000 -0.49192 1 1 py 0.56295 2 1 py -0.30027 3 1 pz 0.58231 5 1 s -0.40623 5 3 s 0.27315 7 1 s -0.47469 1.4 0.05049 0.17286 3 1 px 1.21332 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 0 220 0 0.96180100 0 202 0 -0.13668077 0 020 2 -0.10442914 0 ba0 2 0.09489956 0 ab0 2 -0.09489956 0 200 2 -0.07434117 0 2ab 0 -0.06508572 0 2ba 0 0.06508572 0 ba2 0 -0.06190419 0 ab2 0 0.06190419 Energy: -153.76476153 CI Coefficients of symmetry 2 ============================= a 2b0 0 0.68745360 b 2a0 0 -0.68745360 b 20a 0 -0.09918982 a 20b 0 0.09918982 a 0b0 2 -0.06968386 b 0a0 2 0.06968386 b aba 0 0.05596264 a bab 0 0.05596264 Energy: -153.58383404 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 940.00 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.47 2.56 12.79 0.01 REAL TIME * 18.10 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 19 conf 19 CSFs N elec internal: 2073 conf 3710 CSFs N-1 el internal: 1974 conf 4904 CSFs N-2 el internal: 915 conf 2669 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 1 3 0 1 ) Number of external orbitals: 259 ( 91 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.07 sec, npass= 1 Memory used: 2.06 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76476153 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06 Number of N-2 electron functions: 169 Number of N-1 electron functions: 4904 Number of internal configurations: 1021 Number of singly external configurations: 288719 Number of doubly external configurations: 1441676 Total number of contracted configurations: 1731416 Total number of uncontracted configurations: 24240552 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53224009 Zeroth-order valence energy: -12.74949526 Zeroth-order total energy: -93.22103686 First-order energy: -60.54372467 Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.04335997 -0.01300799 -153.77776952 -0.01300799 -0.55657732 0.43D-01 0.12D+00 1.63 2 1 1 1.16364396 -0.59144475 -154.35620628 -0.57843676 0.00322954 0.44D-03 0.44D-03 1.81 3 1 1 1.15614948 -0.59086049 -154.35562202 0.00058426 -0.00090119 0.79D-05 0.42D-05 1.97 4 1 1 1.15667098 -0.59103645 -154.35579798 -0.00017596 0.00008025 0.15D-06 0.86D-07 2.14 5 1 1 1.15663322 -0.59102546 -154.35578700 0.00001098 -0.00001245 0.34D-08 0.17D-08 2.32 6 1 1 1.15663844 -0.59102702 -154.35578856 -0.00000156 0.00000148 0.86D-10 0.44D-10 2.49 7 1 1 1.15663786 -0.59102685 -154.35578838 0.00000017 -0.00000022 0.23D-11 0.12D-11 2.65 8 1 1 1.15663795 -0.59102688 -154.35578841 -0.00000003 0.00000003 0.68D-13 0.34D-13 2.83 Energies without level shift correction: 8 1 1 1.15663795 -0.54403549 -154.30879702 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00317300 0.00152564 Space S -0.09502210 0.03941832 Space P -0.44584039 0.11569400 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.0% 2.5% P 0.4% 22.3% 8.8% Initialization: 55.5% Other: 3.5% Total CPU: 2.8 seconds ===================================== gnormi= 1.00152564 gnorms= 0.03941832 gnormp= 0.11569400 gnorm= 1.15663795 ecorri= -0.00317300 ecorrs= -0.09502210 ecorrp= -0.44584039 ecorr= -0.59102688 Reference coefficients greater than 0.0500000 ============================================= 2222202202220 0.9618010 2222202022220 -0.1366807 222220/\02222 -0.1342082 2222200202222 -0.1044291 2222202/\2220 -0.0920451 222220/\22220 0.0875459 2222202002222 -0.0743412 TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 38 2.2 1.2 8.2 8.2 1 1 1 -0.29740442 37 1.2 1.2 8.2 8.2 1 1 1 0.26952028 38 2.2 1.2 15.2 15.2 1 1 1 -0.23686493 38 2.2 1.2 8.2 15.2 1 1 1 -0.22503245 37 1.2 1.2 15.2 15.2 1 1 1 0.21203605 37 1.2 1.2 8.2 15.2 1 1 1 0.20221975 38 2.2 1.2 11.2 11.2 1 1 1 -0.19544041 38 2.2 1.2 3.4 3.4 1 1 1 -0.19186058 38 2.2 1.2 5.2 8.2 1 1 1 0.18425212 37 1.2 1.2 11.2 11.2 1 1 1 0.17429037 37 1.2 1.2 3.4 3.4 1 1 1 0.17218033 37 1.2 1.2 5.2 8.2 1 1 1 -0.16842777 38 2.2 1.2 17.1 17.1 1 1 1 -0.16781692 38 2.2 1.2 11.2 15.2 1 1 1 0.16180053 38 2.2 1.2 29.1 29.1 1 1 1 -0.15608988 38 2.2 1.2 4.2 8.2 1 1 1 -0.15238579 37 1.2 1.2 17.1 17.1 1 1 1 0.15049380 38 2.2 1.2 20.2 20.2 1 1 1 -0.14174247 37 1.2 1.2 11.2 15.2 1 1 1 -0.14137648 37 1.2 1.2 29.1 29.1 1 1 1 0.14037892 38 2.2 1.2 8.2 11.2 1 1 1 0.13869327 38 2.2 1.2 28.1 28.1 1 1 1 -0.13659662 37 1.2 1.2 4.2 8.2 1 1 1 0.13298668 38 2.2 1.2 3.4 7.4 1 1 1 0.13227915 38 2.2 1.2 17.1 29.1 1 1 1 -0.13135606 38 2.2 1.2 31.1 31.1 1 1 1 -0.13018984 38 2.2 1.2 20.1 20.1 1 1 1 -0.12909136 38 2.2 1.2 3.4 6.4 1 1 1 -0.12859787 37 1.2 1.2 20.2 20.2 1 1 1 0.12813342 38 2.2 1.2 5.2 15.2 1 1 1 0.12693059 38 2.2 1.2 5.2 5.2 1 1 1 -0.12649828 37 1.2 1.2 8.2 11.2 1 1 1 -0.12298300 37 1.2 1.2 28.1 28.1 1 1 1 0.12263570 37 1.2 1.2 3.4 7.4 1 1 1 -0.11809575 38 2.2 1.2 12.4 12.4 1 1 1 -0.11728720 37 1.2 1.2 17.1 29.1 1 1 1 0.11714505 37 1.2 1.2 5.2 5.2 1 1 1 0.11713403 37 1.2 1.2 31.1 31.1 1 1 1 0.11708543 38 2.2 1.2 27.1 27.1 1 1 1 -0.11629282 37 1.2 1.2 3.4 6.4 1 1 1 0.11518821 37 1.2 1.2 20.1 20.1 1 1 1 0.11472161 37 1.2 1.2 5.2 15.2 1 1 1 -0.11462888 38 2.2 1.2 4.2 15.2 1 1 1 -0.11421068 38 2.2 1.2 10.4 10.4 1 1 1 -0.11261573 38 2.2 1.2 11.2 13.2 1 1 1 0.11184459 38 2.2 1.2 14.2 14.2 1 1 1 -0.10782086 38 2.2 1.2 7.4 7.4 1 1 1 -0.10722433 38 2.2 1.2 17.1 24.1 1 1 1 -0.10708620 38 2.2 1.2 13.2 15.2 1 1 1 -0.10585195 38 2.2 1.2 4.2 5.2 1 1 1 0.10384262 38 2.2 1.2 8.2 14.2 1 1 1 -0.10344381 38 2.2 1.2 4.2 11.2 1 1 1 0.10337151 37 1.2 1.2 12.4 12.4 1 1 1 0.10324778 37 1.2 1.2 27.1 27.1 1 1 1 0.10304702 38 2.2 1.2 3.4 10.4 1 1 1 -0.10276249 38 2.2 1.2 6.4 7.4 1 1 1 0.10154799 37 1.2 1.2 10.4 10.4 1 1 1 0.10022517 37 1.2 1.2 4.2 15.2 1 1 1 0.09923084 38 2.2 1.2 6.4 6.4 1 1 1 -0.09921591 37 1.2 1.2 11.2 13.2 1 1 1 -0.09861702 38 2.2 1.2 17.1 19.1 1 1 1 -0.09753309 37 1.2 1.2 7.4 7.4 1 1 1 0.09619317 37 1.2 1.2 14.2 14.2 1 1 1 0.09608193 38 2.2 1.2 4.2 4.2 1 1 1 -0.09598602 38 2.2 1.2 17.1 27.1 1 1 1 -0.09559671 37 1.2 1.2 17.1 24.1 1 1 1 0.09548341 38 2.2 1.2 20.1 23.1 1 1 1 0.09539437 37 1.2 1.2 8.2 14.2 1 1 1 0.09373453 38 2.2 1.2 10.4 12.4 1 1 1 0.09287777 38 2.2 1.2 3.4 12.4 1 1 1 0.09257475 38 2.2 1.2 17.1 31.1 1 1 1 0.09255700 37 1.2 1.2 4.2 11.2 1 1 1 -0.09172013 37 1.2 1.2 3.4 10.4 1 1 1 0.09163055 38 2.2 1.2 8.2 13.2 1 1 1 -0.09111995 38 2.2 1.2 6.2 11.2 1 1 1 -0.09087181 38 2.2 1.2 20.1 28.1 1 1 1 -0.09079085 38 2.2 1.2 29.1 31.1 1 1 1 0.09002908 37 1.2 1.2 6.4 7.4 1 1 1 -0.08999277 37 1.2 1.2 13.2 15.2 1 1 1 0.08982396 37 1.2 1.2 4.2 5.2 1 1 1 -0.08971620 37 1.2 1.2 6.4 6.4 1 1 1 0.08943965 38 2.2 1.2 22.1 31.1 1 1 1 0.08913740 38 2.2 1.2 17.1 22.1 1 1 1 -0.08892437 37 1.2 1.2 4.2 4.2 1 1 1 0.08872188 38 2.2 1.2 24.1 29.1 1 1 1 -0.08844170 38 2.2 1.2 5.2 11.2 1 1 1 -0.08811478 38 2.2 1.2 24.1 24.1 1 1 1 -0.08762932 37 1.2 1.2 17.1 19.1 1 1 1 0.08729871 38 2.2 1.2 6.2 8.2 1 1 1 0.08717468 38 2.2 1.2 7.4 12.4 1 1 1 -0.08660633 38 2.2 1.2 6.4 12.4 1 1 1 0.08646447 38 2.2 1.2 43.1 43.1 1 1 1 -0.08645010 38 2.2 1.2 37.1 37.1 1 1 1 -0.08630788 38 2.2 1.2 22.1 29.1 1 1 1 -0.08542942 38 2.2 1.2 23.1 23.1 1 1 1 -0.08526241 38 2.2 1.2 17.1 37.1 1 1 1 0.08524616 37 1.2 1.2 17.1 27.1 1 1 1 0.08492141 38 2.2 1.2 19.1 29.1 1 1 1 -0.08488900 37 1.2 1.2 20.1 23.1 1 1 1 -0.08461935 38 2.2 1.2 26.1 31.1 1 1 1 0.08432318 38 2.2 1.2 18.2 18.2 1 1 1 -0.08431630 38 2.2 1.2 6.2 15.2 1 1 1 0.08348931 38 2.2 1.2 6.4 10.4 1 1 1 -0.08310430 38 2.2 1.2 19.1 19.1 1 1 1 -0.08280061 37 1.2 1.2 17.1 31.1 1 1 1 -0.08269650 37 1.2 1.2 3.4 12.4 1 1 1 -0.08202917 38 2.2 1.2 7.4 10.4 1 1 1 0.08167728 37 1.2 1.2 10.4 12.4 1 1 1 -0.08166211 38 2.2 1.2 13.2 13.2 1 1 1 -0.08129060 37 1.2 1.2 29.1 31.1 1 1 1 -0.08017553 37 1.2 1.2 17.1 22.1 1 1 1 0.08008127 37 1.2 1.2 6.2 11.2 1 1 1 0.08007572 37 1.2 1.2 20.1 28.1 1 1 1 0.07961809 37 1.2 1.2 24.1 24.1 1 1 1 0.07914241 37 1.2 1.2 24.1 29.1 1 1 1 0.07903610 37 1.2 1.2 22.1 31.1 1 1 1 -0.07865444 38 2.2 1.2 17.1 26.1 1 1 1 -0.07846672 37 1.2 1.2 5.2 11.2 1 1 1 0.07844118 38 2.2 1.2 12.3 12.3 1 1 1 -0.07834310 37 1.2 1.2 13.2 13.2 1 1 1 0.07820308 38 2.2 1.2 22.1 22.1 1 1 1 -0.07790722 38 2.2 1.2 26.1 26.1 1 1 1 -0.07755111 37 1.2 1.2 37.1 37.1 1 1 1 0.07729763 38 2.2 1.2 24.1 27.1 1 1 1 -0.07689584 37 1.2 1.2 23.1 23.1 1 1 1 0.07688334 37 1.2 1.2 7.4 12.4 1 1 1 0.07661315 37 1.2 1.2 6.4 12.4 1 1 1 -0.07654666 37 1.2 1.2 8.2 13.2 1 1 1 0.07650810 37 1.2 1.2 6.2 8.2 1 1 1 -0.07616750 37 1.2 1.2 22.1 29.1 1 1 1 0.07595166 37 1.2 1.2 43.1 43.1 1 1 1 0.07589980 37 1.2 1.2 17.1 37.1 1 1 1 -0.07571235 37 1.2 1.2 19.1 29.1 1 1 1 0.07569433 37 1.2 1.2 19.1 19.1 1 1 1 0.07529221 37 1.2 1.2 18.2 18.2 1 1 1 0.07489196 38 2.2 1.2 29.1 37.1 1 1 1 0.07429907 38 2.2 1.2 25.2 25.2 1 1 1 -0.07415579 37 1.2 1.2 26.1 31.1 1 1 1 -0.07397590 38 2.2 1.2 20.1 27.1 1 1 1 0.07390967 37 1.2 1.2 6.4 10.4 1 1 1 0.07362480 38 2.2 1.2 26.1 29.1 1 1 1 -0.07340250 37 1.2 1.2 6.2 15.2 1 1 1 -0.07289808 37 1.2 1.2 12.3 12.3 1 1 1 0.07286194 37 1.2 1.2 7.4 10.4 1 1 1 -0.07256944 38 2.2 1.2 30.1 30.1 1 1 1 -0.07182402 38 2.2 1.2 15.2 23.2 1 1 1 -0.07133915 37 1.2 1.2 22.1 22.1 1 1 1 0.07085879 38 2.2 1.2 19.1 24.1 1 1 1 -0.07085830 37 1.2 1.2 17.1 26.1 1 1 1 0.07051018 38 2.2 1.2 28.1 31.1 1 1 1 0.07050316 38 2.2 1.2 20.1 29.1 1 1 1 0.07021412 38 2.2 1.2 29.1 43.1 1 1 1 -0.06980683 38 2.2 1.2 20.1 24.1 1 1 1 0.06980672 38 2.2 1.2 3.4 5.4 1 1 1 -0.06977205 37 1.2 1.2 26.1 26.1 1 1 1 0.06943700 38 2.2 1.2 8.2 12.2 1 1 1 0.06901928 38 2.2 1.2 7.2 8.2 1 1 1 -0.06895821 37 1.2 1.2 24.1 27.1 1 1 1 0.06818323 38 2.2 1.2 3.4 14.4 1 1 1 -0.06770519 38 2.2 1.2 23.2 23.2 1 1 1 -0.06765213 37 1.2 1.2 30.1 30.1 1 1 1 0.06751396 38 2.2 1.2 17.1 25.1 1 1 1 0.06743801 38 2.2 1.2 31.1 37.1 1 1 1 -0.06710445 38 2.2 1.2 17.1 20.1 1 1 1 0.06678272 37 1.2 1.2 10.4 14.4 1 1 1 0.06612964 37 1.2 1.2 29.1 37.1 1 1 1 -0.06608941 38 2.2 1.2 18.1 29.1 1 1 1 -0.06597513 38 2.2 1.2 23.1 28.1 1 1 1 0.06597512 37 1.2 1.2 26.1 29.1 1 1 1 0.06560215 38 2.2 1.2 14.1 20.1 1 1 1 0.06541749 37 1.2 1.2 12.4 14.4 1 1 1 -0.06537828 37 1.2 1.2 20.1 27.1 1 1 1 -0.06493783 38 2.2 1.2 8.2 20.2 1 1 1 0.06465447 37 1.2 1.2 25.2 25.2 1 1 1 0.06406320 38 2.2 1.2 19.1 30.1 1 1 1 0.06404787 38 2.2 1.2 14.2 25.2 1 1 1 0.06351237 38 2.2 1.2 24.1 37.1 1 1 1 0.06347030 38 2.2 1.2 22.1 26.1 1 1 1 -0.06346041 37 1.2 1.2 15.2 23.2 1 1 1 0.06284869 38 2.2 1.2 8.2 23.2 1 1 1 -0.06271905 38 2.2 1.2 17.1 45.1 1 1 1 0.06264152 37 1.2 1.2 19.1 24.1 1 1 1 0.06250225 38 2.2 1.2 44.1 44.1 1 1 1 -0.06217430 38 2.2 1.2 6.4 14.4 1 1 1 -0.06196636 37 1.2 1.2 20.1 24.1 1 1 1 -0.06188521 38 2.2 1.2 19.1 20.1 1 1 1 0.06185226 37 1.2 1.2 29.1 43.1 1 1 1 0.06177422 37 1.2 1.2 3.4 5.4 1 1 1 0.06166045 37 1.2 1.2 20.1 29.1 1 1 1 -0.06153946 38 2.2 1.2 4.2 13.2 1 1 1 -0.06135821 37 1.2 1.2 18.1 29.1 1 1 1 0.06115615 37 1.2 1.2 28.1 31.1 1 1 1 -0.06103420 38 2.2 1.2 45.1 45.1 1 1 1 -0.06094849 38 2.2 1.2 4.2 6.2 1 1 1 0.06092553 37 1.2 1.2 31.1 37.1 1 1 1 0.06057227 37 1.2 1.2 17.1 25.1 1 1 1 -0.06050950 38 2.2 1.2 43.1 45.1 1 1 1 0.06047565 38 2.2 1.2 20.1 44.1 1 1 1 0.06036172 37 1.2 1.2 23.2 23.2 1 1 1 0.06033079 38 2.2 1.2 5.4 7.4 1 1 1 0.06020047 38 2.2 1.2 29.1 45.1 1 1 1 0.06015489 38 2.2 1.2 26.1 28.1 1 1 1 -0.06012516 37 1.2 1.2 3.4 14.4 1 1 1 0.06001306 38 2.2 1.2 17.1 43.1 1 1 1 -0.05973399 38 2.2 1.2 27.1 37.1 1 1 1 0.05971350 38 2.2 1.2 5.2 6.2 1 1 1 -0.05957192 38 2.2 1.2 12.2 15.2 1 1 1 0.05941775 38 2.2 1.2 17.1 30.1 1 1 1 0.05935750 38 2.2 1.2 20.1 30.1 1 1 1 -0.05908982 37 1.2 1.2 17.1 20.1 1 1 1 -0.05897629 37 1.2 1.2 8.2 12.2 1 1 1 -0.05875660 38 2.2 1.2 18.2 23.2 1 1 1 -0.05873553 38 2.2 1.2 28.1 44.1 1 1 1 0.05852827 38 2.2 1.2 14.2 15.2 1 1 1 -0.05842648 37 1.2 1.2 7.2 8.2 1 1 1 0.05840452 38 2.2 1.2 8.4 8.4 1 1 1 -0.05835992 37 1.2 1.2 14.1 20.1 1 1 1 -0.05831718 38 2.2 1.2 7.2 15.2 1 1 1 -0.05819093 37 1.2 1.2 4.2 13.2 1 1 1 0.05812129 38 2.2 1.2 5.4 6.4 1 1 1 -0.05811517 38 2.2 1.2 14.1 23.1 1 1 1 -0.05778842 38 2.2 1.2 20.2 31.2 1 1 1 -0.05769187 37 1.2 1.2 14.4 14.4 1 1 1 0.05750077 38 2.2 1.2 17.1 18.1 1 1 1 -0.05730199 38 2.2 1.2 37.1 43.1 1 1 1 0.05722590 38 2.2 1.2 19.1 27.1 1 1 1 -0.05719989 37 1.2 1.2 22.1 26.1 1 1 1 0.05696646 37 1.2 1.2 19.1 30.1 1 1 1 -0.05690609 37 1.2 1.2 24.1 37.1 1 1 1 -0.05685292 37 1.2 1.2 8.2 20.2 1 1 1 -0.05683437 37 1.2 1.2 23.1 28.1 1 1 1 -0.05676773 38 2.2 1.2 24.1 30.1 1 1 1 0.05662671 38 2.2 1.2 5.2 14.2 1 1 1 0.05654854 38 2.2 1.2 37.1 45.1 1 1 1 -0.05650936 38 2.2 1.2 8.2 18.2 1 1 1 -0.05628146 38 2.2 1.2 10.2 10.2 1 1 1 -0.05614674 37 1.2 1.2 44.1 44.1 1 1 1 0.05608358 38 2.2 1.2 13.1 20.1 1 1 1 0.05605440 38 2.2 1.2 25.1 29.1 1 1 1 0.05594791 37 1.2 1.2 17.1 45.1 1 1 1 -0.05556084 37 1.2 1.2 14.2 25.2 1 1 1 -0.05541999 37 1.2 1.2 8.2 23.2 1 1 1 0.05489089 37 1.2 1.2 6.4 14.4 1 1 1 0.05487723 37 1.2 1.2 4.2 6.2 1 1 1 -0.05483222 37 1.2 1.2 19.1 20.1 1 1 1 -0.05482559 38 2.2 1.2 6.2 6.2 1 1 1 -0.05479410 38 2.2 1.2 5.4 12.4 1 1 1 0.05436573 38 2.2 1.2 10.2 14.2 1 1 1 -0.05403520 37 1.2 1.2 26.1 28.1 1 1 1 0.05394354 38 2.2 1.2 13.1 29.1 1 1 1 -0.05390482 38 2.2 1.2 31.2 31.2 1 1 1 -0.05390392 38 2.2 1.2 24.1 25.1 1 1 1 0.05380032 37 1.2 1.2 7.4 14.4 1 1 1 -0.05379430 38 2.2 1.2 29.1 36.1 1 1 1 -0.05373695 37 1.2 1.2 45.1 45.1 1 1 1 0.05370289 37 1.2 1.2 29.1 45.1 1 1 1 -0.05359611 38 2.2 1.2 27.1 35.1 1 1 1 0.05359274 38 2.2 1.2 27.1 29.1 1 1 1 -0.05355262 37 1.2 1.2 5.4 7.4 1 1 1 -0.05324580 37 1.2 1.2 43.1 45.1 1 1 1 -0.05301246 37 1.2 1.2 27.1 37.1 1 1 1 -0.05296660 37 1.2 1.2 14.2 15.2 1 1 1 0.05292044 38 2.2 1.2 11.2 19.2 1 1 1 -0.05289162 37 1.2 1.2 17.1 43.1 1 1 1 0.05267888 37 1.2 1.2 20.1 30.1 1 1 1 0.05252749 37 1.2 1.2 17.1 30.1 1 1 1 -0.05248472 38 2.2 1.2 13.1 19.1 1 1 1 -0.05227607 38 2.2 1.2 52.1 52.1 1 1 1 -0.05221020 37 1.2 1.2 20.1 44.1 1 1 1 -0.05216950 38 2.2 1.2 27.1 45.1 1 1 1 0.05214932 37 1.2 1.2 8.4 8.4 1 1 1 0.05214137 38 2.2 1.2 8.2 10.2 1 1 1 -0.05211026 38 2.2 1.2 23.1 30.1 1 1 1 0.05208283 37 1.2 1.2 28.1 44.1 1 1 1 -0.05203045 37 1.2 1.2 24.1 30.1 1 1 1 -0.05188221 37 1.2 1.2 14.1 23.1 1 1 1 0.05184015 38 2.2 1.2 35.1 35.1 1 1 1 -0.05180833 37 1.2 1.2 18.2 23.2 1 1 1 0.05175710 37 1.2 1.2 5.2 6.2 1 1 1 0.05173784 38 2.2 1.2 8.2 22.2 1 1 1 -0.05170398 37 1.2 1.2 5.2 14.2 1 1 1 -0.05166775 38 2.2 1.2 5.2 13.2 1 1 1 0.05156455 38 2.2 1.2 23.1 29.1 1 1 1 -0.05138331 38 2.2 1.2 19.1 23.1 1 1 1 -0.05126008 37 1.2 1.2 10.2 10.2 1 1 1 0.05122148 38 2.2 1.2 17.1 32.1 1 1 1 -0.05117501 38 2.2 1.2 24.1 45.1 1 1 1 0.05111992 37 1.2 1.2 17.1 18.1 1 1 1 0.05111756 37 1.2 1.2 12.2 12.2 1 1 1 0.05102248 38 2.2 1.2 12.1 17.1 1 1 1 0.05099147 38 2.2 1.2 12.3 13.3 1 1 1 0.05097036 37 1.2 1.2 5.4 6.4 1 1 1 0.05079314 37 1.2 1.2 19.1 27.1 1 1 1 0.05066125 37 1.2 1.2 12.2 15.2 1 1 1 -0.05065316 37 1.2 1.2 8.2 18.2 1 1 1 0.05049127 37 1.2 1.2 37.1 43.1 1 1 1 -0.05047909 38 2.2 1.2 15.2 18.2 1 1 1 -0.05036635 37 1.2 1.2 25.1 29.1 1 1 1 -0.05013792 38 2.2 1.2 5.4 5.4 1 1 1 -0.05007210 38 2.2 1.2 14.1 14.1 1 1 1 -0.05000111 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 0.00152564 -0.00317300 0.58413274 Singles 0.03941832 -0.09502210 -0.20645938 Pairs 0.11569400 -0.44584039 -0.96870023 Total 1.15663795 -0.54403548 -0.59102688 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76476153 Nuclear energy 96.06069849 Kinetic energy 154.09493171 One electron energy -396.25099748 Two electron energy 145.83451058 Virial quotient -1.00169283 Correlation energy -0.59102688 !RSPT2 STATE 1.1 Energy -154.355788409824 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72155056 Dipole moment /Debye 0.00000000 0.00000000 -1.83387847 !RSPT expec <1.1|H|1.1> -154.293092964625 Correlation energy -0.61108817 !RSPT3 STATE 1.1 Energy -154.375849709591 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 940.00 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 23.52 8.05 2.56 12.79 0.01 REAL TIME * 26.60 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 10 conf 11 CSFs N elec internal: 1713 conf 3182 CSFs N-1 el internal: 1434 conf 4220 CSFs N-2 el internal: 534 conf 2348 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 1 3 0 1 ) Number of external orbitals: 259 ( 91 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.58383404 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01 Number of N-2 electron functions: 160 Number of N-1 electron functions: 4220 Number of internal configurations: 877 Number of singly external configurations: 232067 Number of doubly external configurations: 1357757 Total number of contracted configurations: 1590701 Total number of uncontracted configurations: 21375959 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53224009 Zeroth-order valence energy: -15.59224640 Zeroth-order total energy: -96.06378800 First-order energy: -57.52004605 Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04572776 -0.01371833 -153.59755237 -0.01371833 -0.51126306 0.46D-01 0.10D+00 0.10 2 1 1 1.15206363 -0.56971874 -154.15355278 -0.55600041 -0.00118645 0.13D-03 0.18D-03 0.24 3 1 1 1.15709651 -0.57201611 -154.15585015 -0.00229737 -0.00035039 0.20D-05 0.79D-06 0.38 4 1 1 1.15738303 -0.57210742 -154.15594147 -0.00009132 -0.00001799 0.36D-07 0.22D-07 0.52 5 1 1 1.15740282 -0.57211345 -154.15594749 -0.00000603 -0.00000312 0.14D-08 0.37D-09 0.66 6 1 1 1.15740490 -0.57211406 -154.15594811 -0.00000062 -0.00000029 0.46D-10 0.20D-10 0.79 7 1 1 1.15740521 -0.57211416 -154.15594820 -0.00000009 -0.00000005 0.21D-11 0.54D-12 0.93 Energies without level shift correction: 7 1 1 1.15740521 -0.52489259 -154.10872664 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00485148 0.00229665 Space S -0.10539674 0.04642356 Space P -0.41464438 0.10868500 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 11.8% 6.5% P 1.1% 47.3% 15.1% Initialization: 5.4% Other: 9.7% Total CPU: 0.9 seconds ===================================== gnormi= 1.00229665 gnorms= 0.04642356 gnormp= 0.10868500 gnorm= 1.15740521 ecorri= -0.00485148 ecorrs= -0.10539674 ecorrp= -0.41464438 ecorr= -0.57211416 Reference coefficients greater than 0.0500000 ============================================= 22222/2\02220 0.9722062 22222/20\2220 0.1402756 22222/\/\2220 0.1003459 22222/0\02222 -0.0985479 22222/\002222 -0.0695316 22222/0\22220 -0.0686452 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00229665 -0.00485148 0.56153826 Singles 0.04642356 -0.10539673 -0.22975735 Pairs 0.10868500 -0.41464436 -0.90389507 Total 1.15740521 -0.52489257 -0.57211416 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.58383404 Nuclear energy 96.06069849 Kinetic energy 153.65403635 One electron energy -392.16690974 Two electron energy 141.95026305 Virial quotient -1.00326651 Correlation energy -0.57211416 !RSPT2 STATE 1.2 Energy -154.155948199317 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59613048 Dipole moment /Debye 0.00000000 0.00000000 1.51511330 !RSPT expec <1.2|H|1.2> -154.096298871904 Correlation energy -0.59312948 !RSPT3 STATE 1.2 Energy -154.176963519856 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 940.00 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 29.12 5.60 8.05 2.56 12.79 0.01 REAL TIME * 32.47 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 19 conf 19 CSFs N elec internal: 2073 conf 3710 CSFs N-1 el internal: 1974 conf 4904 CSFs N-2 el internal: 915 conf 2669 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 1 3 0 1 ) Number of external orbitals: 259 ( 91 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76476153 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.53D-06 Number of N-2 electron functions: 169 Number of N-1 electron functions: 4904 Number of internal configurations: 1021 Number of singly external configurations: 288719 Number of doubly external configurations: 1441676 Total number of contracted configurations: 1731416 Total number of uncontracted configurations: 24240552 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53224009 Zeroth-order valence energy: -7.81772917 Zeroth-order total energy: -88.28927077 First-order energy: -65.47549076 Diagonal Coupling coefficients finished. Storage: 616057 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 271940 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 1.03982552 -0.01194766 -153.77670919 -0.01194766 -0.55293398 0.40D-01 0.12D+00 0.12 2 1 1 1.16040944 -0.58753976 -154.35230129 -0.57559210 0.00284215 0.30D-03 0.40D-03 0.29 3 1 1 1.15305048 -0.58685282 -154.35161436 0.00068694 -0.00081171 0.52D-05 0.32D-05 0.46 4 1 1 1.15352889 -0.58701194 -154.35177348 -0.00015912 0.00006680 0.73D-07 0.60D-07 0.64 5 1 1 1.15349805 -0.58700293 -154.35176447 0.00000901 -0.00001017 0.16D-08 0.96D-09 0.81 6 1 1 1.15350186 -0.58700407 -154.35176560 -0.00000113 0.00000112 0.30D-10 0.22D-10 0.98 7 1 1 1.15350150 -0.58700396 -154.35176549 0.00000011 -0.00000016 0.74D-12 0.47D-12 1.15 8 1 1 1.15350155 -0.58700397 -154.35176551 -0.00000002 0.00000002 0.17D-13 0.12D-13 1.33 Energies without level shift correction: 8 1 1 1.15350155 -0.54095351 -154.30571504 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00310707 0.00145570 Space S -0.09264778 0.03682499 Space P -0.44519866 0.11522086 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 12.0% 5.3% P 0.8% 48.1% 18.8% Initialization: 3.8% Other: 8.3% Total CPU: 1.3 seconds ===================================== gnormi= 1.00145570 gnorms= 0.03682499 gnormp= 0.11522086 gnorm= 1.15350155 ecorri= -0.00310707 ecorrs= -0.09264778 ecorrp= -0.44519866 ecorr= -0.58700397 Reference coefficients greater than 0.0500000 ============================================= 2222202202220 0.9618010 2222202022220 -0.1366807 222220/\02222 -0.1342082 2222200202222 -0.1044291 2222202/\2220 -0.0920451 222220/\22220 0.0875459 2222202002222 -0.0743412 TOO MANY PAIR COEFFICIENTS TO BE PRINTED. REST IGNORED Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 55 1.4 1.4 8.2 8.2 1 1 1 0.35057881 55 1.4 1.4 5.2 8.2 1 1 1 -0.22260448 38 2.2 1.2 8.2 8.2 1 1 1 -0.22204017 37 1.2 1.2 8.2 8.2 1 1 1 0.19975202 55 1.4 1.4 17.1 17.1 1 1 1 0.19402525 55 1.4 1.4 29.1 29.1 1 1 1 0.17697040 55 1.4 1.4 4.2 8.2 1 1 1 0.17500506 38 2.2 1.2 15.2 15.2 1 1 1 -0.16930817 38 2.2 1.2 8.2 15.2 1 1 1 -0.16421767 55 1.4 1.4 5.2 5.2 1 1 1 0.15752643 55 1.4 1.4 28.1 28.1 1 1 1 0.15312541 37 1.2 1.2 15.2 15.2 1 1 1 0.14949175 55 1.4 1.4 17.1 29.1 1 1 1 0.14915841 55 1.4 1.4 31.1 31.1 1 1 1 0.14611567 37 1.2 1.2 8.2 15.2 1 1 1 0.14607330 55 1.4 1.4 20.1 20.1 1 1 1 0.14341269 38 2.2 1.2 3.4 3.4 1 1 1 -0.14229098 40 2.2 2.2 8.2 8.2 1 1 1 0.14101496 38 2.2 1.2 11.2 11.2 1 1 1 -0.14056084 38 2.2 1.2 5.2 8.2 1 1 1 0.13992726 55 1.4 1.4 27.1 27.1 1 1 1 0.12872592 37 1.2 1.2 5.2 8.2 1 1 1 -0.12699710 37 1.2 1.2 3.4 3.4 1 1 1 0.12686708 38 2.2 1.2 17.1 17.1 1 1 1 -0.12401891 37 1.2 1.2 11.2 11.2 1 1 1 0.12353970 55 1.4 1.4 17.1 24.1 1 1 1 0.12286797 55 1.4 1.4 4.2 5.2 1 1 1 -0.12069951 55 1.4 1.4 4.2 11.2 1 1 1 -0.11721849 38 2.2 1.2 11.2 15.2 1 1 1 0.11656221 38 2.2 1.2 4.2 8.2 1 1 1 -0.11464904 55 1.4 1.4 4.2 4.2 1 1 1 0.11434894 38 2.2 1.2 29.1 29.1 1 1 1 -0.11269771 55 1.4 1.4 17.1 19.1 1 1 1 0.11227937 37 1.2 1.2 17.1 17.1 1 1 1 0.11034361 55 1.4 1.4 17.1 27.1 1 1 1 0.10786465 55 1.4 1.4 17.1 31.1 1 1 1 -0.10717400 55 1.4 1.4 20.1 23.1 1 1 1 -0.10536324 40 2.2 2.2 15.2 15.2 1 1 1 0.10516881 55 1.4 1.4 5.2 11.2 1 1 1 0.10346311 55 1.4 1.4 17.1 22.1 1 1 1 0.10316073 40 2.2 2.2 8.2 15.2 1 1 1 0.10259479 38 2.2 1.2 8.2 11.2 1 1 1 0.10240374 55 1.4 1.4 29.1 31.1 1 1 1 -0.10209647 55 1.4 1.4 24.1 29.1 1 1 1 0.10105561 37 1.2 1.2 11.2 15.2 1 1 1 -0.10055839 55 1.4 1.4 24.1 24.1 1 1 1 0.10045970 55 1.4 1.4 22.1 31.1 1 1 1 -0.10032834 37 1.2 1.2 29.1 29.1 1 1 1 0.10028028 55 1.4 1.4 6.2 8.2 1 1 1 -0.10024809 37 1.2 1.2 4.2 8.2 1 1 1 0.09950976 38 2.2 1.2 20.2 20.2 1 1 1 -0.09853938 55 1.4 1.4 20.1 28.1 1 1 1 0.09849484 38 2.2 1.2 5.2 5.2 1 1 1 -0.09803090 38 2.2 1.2 3.4 7.4 1 1 1 0.09728269 38 2.2 1.2 28.1 28.1 1 1 1 -0.09719921 55 1.4 1.4 19.1 19.1 1 1 1 0.09646972 55 1.4 1.4 37.1 37.1 1 1 1 0.09633530 55 1.4 1.4 19.1 29.1 1 1 1 0.09628973 55 1.4 1.4 22.1 29.1 1 1 1 0.09623922 55 1.4 1.4 17.1 37.1 1 1 1 -0.09591459 38 2.2 1.2 17.1 29.1 1 1 1 -0.09581112 55 1.4 1.4 23.1 23.1 1 1 1 0.09562114 38 2.2 1.2 5.2 15.2 1 1 1 0.09380395 38 2.2 1.2 3.4 6.4 1 1 1 -0.09380213 55 1.4 1.4 26.1 31.1 1 1 1 -0.09348120 55 1.4 1.4 43.1 43.1 1 1 1 0.09292120 38 2.2 1.2 31.1 31.1 1 1 1 -0.09279078 38 2.2 1.2 20.1 20.1 1 1 1 -0.09175820 55 1.4 1.4 22.1 22.1 1 1 1 0.09075494 40 2.2 2.2 5.2 8.2 1 1 1 -0.09048638 55 1.4 1.4 17.1 26.1 1 1 1 0.09044963 37 1.2 1.2 5.2 5.2 1 1 1 0.09010904 37 1.2 1.2 8.2 11.2 1 1 1 -0.08993247 40 2.2 2.2 3.4 3.4 1 1 1 0.08876149 40 2.2 2.2 11.2 11.2 1 1 1 0.08856444 37 1.2 1.2 20.2 20.2 1 1 1 0.08745990 55 1.4 1.4 26.1 26.1 1 1 1 0.08687279 37 1.2 1.2 3.4 7.4 1 1 1 -0.08622168 55 1.4 1.4 24.1 27.1 1 1 1 0.08588798 37 1.2 1.2 28.1 28.1 1 1 1 0.08581076 37 1.2 1.2 17.1 29.1 1 1 1 0.08468094 55 1.4 1.4 30.1 30.1 1 1 1 0.08461297 38 2.2 1.2 4.2 15.2 1 1 1 -0.08405680 37 1.2 1.2 5.2 15.2 1 1 1 -0.08388689 37 1.2 1.2 3.4 6.4 1 1 1 0.08334566 55 1.4 1.4 29.1 37.1 1 1 1 -0.08305537 38 2.2 1.2 27.1 27.1 1 1 1 -0.08278448 55 1.4 1.4 26.1 29.1 1 1 1 0.08237249 38 2.2 1.2 12.4 12.4 1 1 1 -0.08227093 37 1.2 1.2 31.1 31.1 1 1 1 0.08227046 55 1.4 1.4 19.1 24.1 1 1 1 0.08053505 38 2.2 1.2 10.4 10.4 1 1 1 -0.08045181 37 1.2 1.2 20.1 20.1 1 1 1 0.08015074 38 2.2 1.2 4.2 5.2 1 1 1 0.07965676 55 1.4 1.4 20.1 27.1 1 1 1 -0.07960399 38 2.2 1.2 11.2 13.2 1 1 1 0.07952919 55 1.4 1.4 18.1 29.1 1 1 1 0.07914099 38 2.2 1.2 17.1 24.1 1 1 1 -0.07907289 38 2.2 1.2 7.4 7.4 1 1 1 -0.07845408 55 1.4 1.4 20.1 29.1 1 1 1 -0.07813334 55 1.4 1.4 20.1 24.1 1 1 1 -0.07792787 40 2.2 2.2 17.1 17.1 1 1 1 0.07770286 55 1.4 1.4 17.1 25.1 1 1 1 -0.07753500 55 1.4 1.4 29.1 43.1 1 1 1 0.07655940 38 2.2 1.2 13.2 15.2 1 1 1 -0.07647269 55 1.4 1.4 31.1 37.1 1 1 1 0.07632307 38 2.2 1.2 8.2 14.2 1 1 1 -0.07623002 38 2.2 1.2 14.2 14.2 1 1 1 -0.07622023 55 1.4 1.4 7.2 8.2 1 1 1 0.07618522 55 1.4 1.4 28.1 31.1 1 1 1 -0.07603351 38 2.2 1.2 4.2 11.2 1 1 1 0.07525611 38 2.2 1.2 3.4 10.4 1 1 1 -0.07445200 55 1.4 1.4 14.1 20.1 1 1 1 -0.07427437 55 1.4 1.4 17.1 20.1 1 1 1 -0.07408132 55 1.4 1.4 19.1 30.1 1 1 1 -0.07357380 38 2.2 1.2 6.4 7.4 1 1 1 0.07355326 37 1.2 1.2 4.2 15.2 1 1 1 0.07242093 37 1.2 1.2 27.1 27.1 1 1 1 0.07218387 55 1.4 1.4 22.1 26.1 1 1 1 0.07211585 38 2.2 1.2 17.1 19.1 1 1 1 -0.07189389 55 1.4 1.4 24.1 37.1 1 1 1 -0.07159333 37 1.2 1.2 12.4 12.4 1 1 1 0.07121847 38 2.2 1.2 6.4 6.4 1 1 1 -0.07120370 38 2.2 1.2 4.2 4.2 1 1 1 -0.07080891 37 1.2 1.2 10.4 10.4 1 1 1 0.07073802 40 2.2 2.2 29.1 29.1 1 1 1 0.07068044 55 1.4 1.4 4.2 6.2 1 1 1 -0.07034122 37 1.2 1.2 17.1 24.1 1 1 1 0.07002670 40 2.2 2.2 11.2 15.2 1 1 1 -0.07000012 37 1.2 1.2 7.4 7.4 1 1 1 0.06983169 55 1.4 1.4 23.1 28.1 1 1 1 -0.06979535 55 1.4 1.4 5.2 6.2 1 1 1 0.06967528 38 2.2 1.2 17.1 27.1 1 1 1 -0.06944735 55 1.4 1.4 19.1 20.1 1 1 1 -0.06932436 38 2.2 1.2 17.1 31.1 1 1 1 0.06925651 55 1.4 1.4 17.1 45.1 1 1 1 -0.06918337 37 1.2 1.2 11.2 13.2 1 1 1 -0.06896391 37 1.2 1.2 8.2 14.2 1 1 1 0.06884061 55 1.4 1.4 44.1 44.1 1 1 1 0.06876933 55 1.4 1.4 17.1 30.1 1 1 1 -0.06867091 40 2.2 2.2 4.2 8.2 1 1 1 0.06864389 37 1.2 1.2 4.2 5.2 1 1 1 -0.06855992 55 1.4 1.4 20.1 30.1 1 1 1 0.06770257 55 1.4 1.4 17.1 18.1 1 1 1 0.06752579 38 2.2 1.2 20.1 23.1 1 1 1 0.06749822 55 1.4 1.4 26.1 28.1 1 1 1 0.06730572 38 2.2 1.2 8.2 13.2 1 1 1 -0.06727069 37 1.2 1.2 14.2 14.2 1 1 1 0.06693086 55 1.4 1.4 29.1 45.1 1 1 1 -0.06658319 38 2.2 1.2 5.2 11.2 1 1 1 -0.06652368 38 2.2 1.2 3.4 12.4 1 1 1 0.06635060 55 1.4 1.4 27.1 37.1 1 1 1 -0.06632223 55 1.4 1.4 24.1 30.1 1 1 1 -0.06618591 38 2.2 1.2 29.1 31.1 1 1 1 0.06606558 37 1.2 1.2 4.2 11.2 1 1 1 -0.06588806 38 2.2 1.2 6.2 11.2 1 1 1 -0.06584330 38 2.2 1.2 17.1 22.1 1 1 1 -0.06577779 55 1.4 1.4 14.1 23.1 1 1 1 0.06577474 37 1.2 1.2 3.4 10.4 1 1 1 0.06575050 38 2.2 1.2 10.4 12.4 1 1 1 0.06566182 55 1.4 1.4 45.1 45.1 1 1 1 0.06554652 38 2.2 1.2 6.2 8.2 1 1 1 0.06546562 55 1.4 1.4 17.1 43.1 1 1 1 0.06540822 38 2.2 1.2 22.1 31.1 1 1 1 0.06534140 38 2.2 1.2 24.1 29.1 1 1 1 -0.06503790 55 1.4 1.4 10.2 10.2 1 1 1 0.06479001 55 1.4 1.4 20.1 44.1 1 1 1 -0.06478666 40 2.2 2.2 5.2 5.2 1 1 1 0.06478280 55 1.4 1.4 43.1 45.1 1 1 1 -0.06470094 37 1.2 1.2 4.2 4.2 1 1 1 0.06468464 37 1.2 1.2 6.4 7.4 1 1 1 -0.06460218 55 1.4 1.4 28.1 44.1 1 1 1 -0.06453730 37 1.2 1.2 13.2 15.2 1 1 1 0.06418676 55 1.4 1.4 19.1 27.1 1 1 1 0.06388959 37 1.2 1.2 17.1 19.1 1 1 1 0.06385159 55 1.4 1.4 25.1 29.1 1 1 1 -0.06380187 38 2.2 1.2 24.1 24.1 1 1 1 -0.06372995 38 2.2 1.2 20.1 28.1 1 1 1 -0.06370132 37 1.2 1.2 6.4 6.4 1 1 1 0.06355706 55 1.4 1.4 13.1 20.1 1 1 1 -0.06336625 40 2.2 2.2 8.2 11.2 1 1 1 -0.06321829 55 1.4 1.4 8.2 10.2 1 1 1 0.06268724 55 1.4 1.4 6.2 6.2 1 1 1 0.06256627 55 1.4 1.4 37.1 43.1 1 1 1 -0.06234670 40 2.2 2.2 20.2 20.2 1 1 1 0.06209863 38 2.2 1.2 17.1 37.1 1 1 1 0.06205318 38 2.2 1.2 7.4 12.4 1 1 1 -0.06202415 38 2.2 1.2 22.1 29.1 1 1 1 -0.06200231 38 2.2 1.2 19.1 29.1 1 1 1 -0.06189308 38 2.2 1.2 37.1 37.1 1 1 1 -0.06176094 37 1.2 1.2 17.1 31.1 1 1 1 -0.06171153 40 2.2 2.2 28.1 28.1 1 1 1 0.06167904 55 1.4 1.4 37.1 45.1 1 1 1 0.06151173 55 1.4 1.4 24.1 25.1 1 1 1 -0.06130609 55 1.4 1.4 13.1 29.1 1 1 1 0.06125286 55 1.4 1.4 13.1 19.1 1 1 1 0.06116877 38 2.2 1.2 26.1 31.1 1 1 1 0.06111720 37 1.2 1.2 17.1 27.1 1 1 1 0.06104205 38 2.2 1.2 6.4 12.4 1 1 1 0.06102036 38 2.2 1.2 6.2 15.2 1 1 1 0.06094845 38 2.2 1.2 19.1 19.1 1 1 1 -0.06088708 55 1.4 1.4 18.1 18.1 1 1 1 0.06078918 38 2.2 1.2 43.1 43.1 1 1 1 -0.06039695 38 2.2 1.2 23.1 23.1 1 1 1 -0.06029843 40 2.2 2.2 3.4 7.4 1 1 1 -0.05997438 55 1.4 1.4 27.1 29.1 1 1 1 0.05969541 38 2.2 1.2 18.2 18.2 1 1 1 -0.05958528 40 2.2 2.2 5.2 15.2 1 1 1 -0.05941571 40 2.2 2.2 17.1 29.1 1 1 1 0.05941275 38 2.2 1.2 6.4 10.4 1 1 1 -0.05926895 55 1.4 1.4 29.1 36.1 1 1 1 0.05926008 38 2.2 1.2 7.4 10.4 1 1 1 0.05898853 37 1.2 1.2 17.1 22.1 1 1 1 0.05881946 37 1.2 1.2 20.1 23.1 1 1 1 -0.05880808 37 1.2 1.2 5.2 11.2 1 1 1 0.05868982 40 2.2 2.2 20.1 20.1 1 1 1 0.05854260 37 1.2 1.2 29.1 31.1 1 1 1 -0.05850086 40 2.2 2.2 3.4 6.4 1 1 1 0.05835659 55 1.4 1.4 14.1 14.1 1 1 1 0.05825734 37 1.2 1.2 3.4 12.4 1 1 1 -0.05812367 40 2.2 2.2 31.1 31.1 1 1 1 0.05809598 55 1.4 1.4 23.1 30.1 1 1 1 -0.05804994 38 2.2 1.2 17.1 26.1 1 1 1 -0.05779633 37 1.2 1.2 24.1 29.1 1 1 1 0.05778951 55 1.4 1.4 12.1 17.1 1 1 1 -0.05776394 55 1.4 1.4 17.1 32.1 1 1 1 0.05762503 55 1.4 1.4 19.1 23.1 1 1 1 0.05740065 38 2.2 1.2 22.1 22.1 1 1 1 -0.05731553 37 1.2 1.2 22.1 31.1 1 1 1 -0.05722050 55 1.4 1.4 27.1 35.1 1 1 1 -0.05716760 55 1.4 1.4 19.1 22.1 1 1 1 0.05713341 37 1.2 1.2 6.2 11.2 1 1 1 0.05711307 55 1.4 1.4 29.1 30.1 1 1 1 -0.05706978 37 1.2 1.2 24.1 24.1 1 1 1 0.05698217 37 1.2 1.2 10.4 12.4 1 1 1 -0.05687549 55 1.4 1.4 13.1 17.1 1 1 1 0.05672194 37 1.2 1.2 6.2 8.2 1 1 1 -0.05671030 55 1.4 1.4 22.1 28.1 1 1 1 0.05669712 38 2.2 1.2 12.3 12.3 1 1 1 -0.05644913 55 1.4 1.4 52.1 52.1 1 1 1 0.05639303 55 1.4 1.4 18.1 19.1 1 1 1 0.05635907 55 1.4 1.4 35.1 35.1 1 1 1 0.05632200 55 1.4 1.4 27.1 30.1 1 1 1 -0.05630117 55 1.4 1.4 22.1 24.1 1 1 1 0.05614770 37 1.2 1.2 8.2 13.2 1 1 1 0.05612520 55 1.4 1.4 27.1 45.1 1 1 1 -0.05605551 55 1.4 1.4 31.1 43.1 1 1 1 -0.05591815 55 1.4 1.4 22.1 37.1 1 1 1 -0.05586610 55 1.4 1.4 24.1 45.1 1 1 1 -0.05577687 55 1.4 1.4 23.1 29.1 1 1 1 0.05544378 38 2.2 1.2 24.1 27.1 1 1 1 -0.05533815 38 2.2 1.2 26.1 26.1 1 1 1 -0.05532887 55 1.4 1.4 29.1 32.1 1 1 1 0.05510818 38 2.2 1.2 13.2 13.2 1 1 1 -0.05496706 37 1.2 1.2 19.1 19.1 1 1 1 0.05491427 55 1.4 1.4 26.1 37.1 1 1 1 -0.05475572 37 1.2 1.2 19.1 29.1 1 1 1 0.05472029 37 1.2 1.2 37.1 37.1 1 1 1 0.05471983 37 1.2 1.2 17.1 37.1 1 1 1 -0.05466330 37 1.2 1.2 20.1 28.1 1 1 1 0.05465313 37 1.2 1.2 22.1 29.1 1 1 1 0.05458981 55 1.4 1.4 24.1 31.1 1 1 1 -0.05455892 55 1.4 1.4 13.1 23.1 1 1 1 0.05437705 37 1.2 1.2 7.4 12.4 1 1 1 0.05424584 55 1.4 1.4 19.1 25.1 1 1 1 -0.05397058 55 1.4 1.4 19.1 37.1 1 1 1 -0.05383918 55 1.4 1.4 13.1 13.1 1 1 1 0.05373684 55 1.4 1.4 31.1 47.1 1 1 1 0.05371929 38 2.2 1.2 29.1 37.1 1 1 1 0.05369240 37 1.2 1.2 23.1 23.1 1 1 1 0.05343285 37 1.2 1.2 6.4 12.4 1 1 1 -0.05327260 38 2.2 1.2 10.4 14.4 1 1 1 -0.05307701 37 1.2 1.2 26.1 31.1 1 1 1 -0.05304928 55 1.4 1.4 25.1 27.1 1 1 1 -0.05283884 38 2.2 1.2 26.1 29.1 1 1 1 -0.05266948 37 1.2 1.2 6.2 15.2 1 1 1 -0.05259459 38 2.2 1.2 19.1 24.1 1 1 1 -0.05240083 37 1.2 1.2 18.2 18.2 1 1 1 0.05209849 37 1.2 1.2 43.1 43.1 1 1 1 0.05204673 38 2.2 1.2 12.4 14.4 1 1 1 0.05196126 37 1.2 1.2 7.4 10.4 1 1 1 -0.05188868 37 1.2 1.2 6.4 10.4 1 1 1 0.05187749 37 1.2 1.2 12.3 12.3 1 1 1 0.05186989 55 1.4 1.4 25.1 37.1 1 1 1 0.05178660 37 1.2 1.2 13.2 13.2 1 1 1 0.05169122 37 1.2 1.2 22.1 22.1 1 1 1 0.05168922 40 2.2 2.2 27.1 27.1 1 1 1 0.05156625 37 1.2 1.2 17.1 26.1 1 1 1 0.05154013 55 1.4 1.4 23.1 44.1 1 1 1 0.05142945 38 2.2 1.2 7.2 8.2 1 1 1 -0.05140859 38 2.2 1.2 30.1 30.1 1 1 1 -0.05140594 55 1.4 1.4 20.1 34.1 1 1 1 -0.05122962 38 2.2 1.2 20.1 27.1 1 1 1 0.05121981 38 2.2 1.2 3.4 5.4 1 1 1 -0.05116030 38 2.2 1.2 20.1 29.1 1 1 1 0.05101889 38 2.2 1.2 8.2 12.2 1 1 1 0.05091779 38 2.2 1.2 25.2 25.2 1 1 1 -0.05064036 38 2.2 1.2 15.2 23.2 1 1 1 -0.05047198 38 2.2 1.2 20.1 24.1 1 1 1 0.05011417 38 2.2 1.2 28.1 31.1 1 1 1 0.05009152 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 0.00145570 -0.00310707 0.58026082 Singles 0.03682499 -0.09264778 -0.20106946 Pairs 0.11522086 -0.44519865 -0.96619534 Total 1.15350155 -0.54095351 -0.58700397 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76476153 Nuclear energy 96.06069849 Kinetic energy 154.13477473 One electron energy -396.35173178 Two electron energy 145.93926779 Virial quotient -1.00140780 Correlation energy -0.58700397 !RSPT2 STATE 1.1 Energy -154.351765508976 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.73092223 Dipole moment /Debye 0.00000000 0.00000000 -1.85769732 !RSPT expec <1.1|H|1.1> -154.294087759278 Correlation energy -0.61057862 !RSPT3 STATE 1.1 Energy -154.375340151426 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 940.00 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 35.68 6.56 5.60 8.05 2.56 12.79 0.01 REAL TIME * 39.33 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 2 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 10 conf 11 CSFs N elec internal: 1713 conf 3182 CSFs N-1 el internal: 1434 conf 4220 CSFs N-2 el internal: 534 conf 2348 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 1 3 0 1 ) Number of external orbitals: 259 ( 91 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.58383404 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.70D-01 Number of N-2 electron functions: 160 Number of N-1 electron functions: 4220 Number of internal configurations: 877 Number of singly external configurations: 232067 Number of doubly external configurations: 1357757 Total number of contracted configurations: 1590701 Total number of uncontracted configurations: 21375959 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53224009 Zeroth-order valence energy: -10.87282807 Zeroth-order total energy: -91.34436967 First-order energy: -62.23946437 Diagonal Coupling coefficients finished. Storage: 551226 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288383 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 1.04039627 -0.01211888 -153.59595293 -0.01211888 -0.50462299 0.40D-01 0.10D+00 0.11 2 1 1 1.14486755 -0.56080424 -154.14463829 -0.54868536 -0.00115841 0.90D-04 0.17D-03 0.25 3 1 1 1.14976523 -0.56300237 -154.14683641 -0.00219812 -0.00031584 0.11D-05 0.59D-06 0.39 4 1 1 1.15002311 -0.56308387 -154.14691792 -0.00008151 -0.00001625 0.10D-07 0.91D-08 0.53 5 1 1 1.15003799 -0.56308839 -154.14692243 -0.00000452 -0.00000245 0.21D-09 0.99D-10 0.67 6 1 1 1.15003927 -0.56308876 -154.14692281 -0.00000037 -0.00000022 0.31D-11 0.23D-11 0.81 7 1 1 1.15003940 -0.56308880 -154.14692285 -0.00000004 -0.00000003 0.79D-13 0.37D-13 0.95 Energies without level shift correction: 7 1 1 1.15003940 -0.51807698 -154.10191103 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00469742 0.00212836 Space S -0.10087123 0.04114233 Space P -0.41250833 0.10676871 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 13.7% 4.2% P 1.1% 47.4% 15.8% Initialization: 6.3% Other: 8.4% Total CPU: 0.9 seconds ===================================== gnormi= 1.00212836 gnorms= 0.04114233 gnormp= 0.10676871 gnorm= 1.15003940 ecorri= -0.00469742 ecorrs= -0.10087123 ecorrp= -0.41250833 ecorr= -0.56308880 Reference coefficients greater than 0.0500000 ============================================= 22222/2\02220 0.9722062 22222/20\2220 0.1402756 22222/\/\2220 0.1003459 22222/0\02222 -0.0985479 22222/\002222 -0.0695316 22222/0\22220 -0.0686452 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00212836 -0.00469742 0.55287770 Singles 0.04114233 -0.10087123 -0.21927035 Pairs 0.10676871 -0.41250832 -0.89669615 Total 1.15003940 -0.51807697 -0.56308880 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.58383404 Nuclear energy 96.06069849 Kinetic energy 153.60955552 One electron energy -392.08226413 Two electron energy 141.87464280 Virial quotient -1.00349827 Correlation energy -0.56308880 !RSPT2 STATE 1.2 Energy -154.146922846243 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.59966605 Dipole moment /Debye 0.00000000 0.00000000 1.52409924 !RSPT expec <1.2|H|1.2> -154.097537896437 Correlation energy -0.59077967 !RSPT3 STATE 1.2 Energy -154.174613719119 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 940.00 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 41.28 5.60 6.56 5.60 8.05 2.56 12.79 0.01 REAL TIME * 45.20 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.174613719119 RS3 RS3 RS3 RS3 MULTI -154.17461372 -154.37534015 -154.17696352 -154.37584971 -153.58383404 ********************************************************************************************************************************** Molpro calculation terminated