Working directory : /state/partition1/1198449/molpro.LRrUobCZsT/ Global scratch directory : /state/partition1/1198449/molpro.LRrUobCZsT/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198449/molpro.LRrUobCZsT/ id : irsamc Nodes nprocs compute-15-2.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(4,7)/aug-cc-pVTZ 5 A1 calculation memory,2000,m file,2,mcyclo_sa5cas7_avtz_a1.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,8,6,4,1 closed,8,0,4,0 wf,28,1,0 state,5 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,1,0 state,1,2} {RS3,shift=0.3 wf,28,1,0 state,1,3} {RS3,shift=0.3 wf,28,1,0 state,1,4} {RS3,shift=0.3 wf,28,1,0 state,1,5} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,4} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,5} 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(4,7)/aug-cc-pVTZ 5 A1 calculation 64 bit serial version DATE: 08-Feb-22 TIME: 09:35:33 ********************************************************************************************************************************** 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_sa5cas7_avtz_a1.wfu assigned. Implementation=df Size= 34.26 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 = -154.06753289 _ENERGY = -154.07722458 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 96.06069849 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2145.20000000 _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(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:5) = -1.20327842 -1.20327842 -1.20327842 -1.20327842 -1.20327842 _DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:5) = 1.11333732 1.11333732 1.11333732 1.11333732 1.11333732 _TRDMX(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:10) = 1.04513268 0.45284825 -3.52287405 -0.92537455 -0.40517129 2.96959637 1.57723147 -0.07132154 1.56764647 -0.23447887 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.02 REAL TIME * 0.55 SEC DISK USED * 45.75 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: 2.77 SEC, REAL TIME: 3.62 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.90 SEC, REAL TIME: 2.32 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 13.05 12.90 0.02 REAL TIME * 17.47 SEC DISK USED * 3.12 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 80 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 5 Number of CSFs: 126 (261 determinants, 441 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: 0.20000 0.20000 0.20000 0.20000 0.20000 Number of orbital rotations: 1371 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 315 active/virtual ) Total number of variables: 2676 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 2 0 -153.54231654 -153.54231654 -0.00000000 0.00000000 0.00000000 0.00000000 0.57E-08 1.61 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-09) Final energy: -153.54231654 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.67181 3 1 s 0.74120 2.1 2.00000 0.00000 1 1 s -0.74143 3 1 s 0.67162 3.1 2.00000 0.00000 2 1 s 1.00032 4.1 2.00000 0.00000 1 2 s 0.50676 1 4 s -0.35954 3 2 s 0.73131 3 1 py -0.31296 5.1 2.00000 0.00000 1 2 s 0.40078 1 1 pz 0.38354 2 2 s 0.70684 3 2 s -0.30478 7 1 s 0.34397 6.1 2.00000 0.00000 1 2 s 0.34821 3 2 s -0.37308 3 1 pz 0.50604 3 1 py -0.28475 5 1 s -0.60720 5 3 s 0.37895 7 1 s -0.26252 7.1 2.00000 0.00000 1 2 s -0.34030 1 1 pz -0.30683 2 2 s 0.26744 2 1 pz 0.52531 3 1 py -0.47911 5 1 s -0.35774 5 3 s 0.25655 7 1 s 0.55822 7 3 s -0.30148 8.1 2.00000 0.00000 1 4 s 0.25207 1 1 pz -0.42990 2 1 pz 0.36729 3 1 pz 0.49661 3 1 py 0.66308 5 1 s 0.28932 1.2 1.00000 0.00000 1 1 px 0.47199 3 1 px 0.65895 2.2 1.00000 0.00000 1 1 px 0.29943 2 1 px 0.67731 3 1 px -0.45048 3.2 1.00000 0.00000 1 1 px 0.28608 1 3 px 0.36143 1 4 px 2.69025 2 3 px -0.28657 2 4 px -1.76725 3 3 px -0.27643 3 4 px -1.71064 4.2 1.00000 0.00000 1 3 d1+ 1.62605 2 3 px -1.38993 2 4 px -1.88209 2 3 d1+ 0.54221 3 3 px 0.84656 3 4 px 1.05828 3 3 d1+ 0.48656 3 3 d2- -0.41582 5.2 1.00000 0.00000 1 1 px -0.26408 1 3 px -0.88148 1 4 px -5.67533 1 3 d1+ 0.42762 2 1 px 0.28848 2 4 px 2.56156 3 1 px 0.26693 3 3 px 0.53502 3 4 px 1.98708 3 3 d1+ 0.36658 3 3 d2- -0.32466 5 3 px 0.25576 6.2 1.00000 0.00000 1 1 px 0.69811 1 3 px -0.53533 1 4 px -5.54741 1 3 d1+ -0.27724 2 1 px -0.35457 2 3 px 0.55324 2 4 px 3.23141 2 3 d1+ -0.36434 3 1 px -0.29093 3 4 px 2.18616 7 3 px -0.31858 1.3 2.00000 0.00000 3 1 s 1.00083 2.3 2.00000 0.00000 3 2 s 0.71994 3 4 s 0.31329 3 1 py 0.37045 5 1 s 0.65373 5 3 s -0.28779 3.3 2.00000 0.00000 1 1 py 0.32621 2 1 py 0.61114 5 1 s -0.26309 7 1 s 0.71076 7 3 s -0.53456 4.3 2.00000 0.00000 1 1 py 0.55538 2 1 py -0.31961 3 1 pz 0.58151 5 1 s -0.40128 5 3 s 0.27209 7 1 s -0.48852 1.4 1.00000 0.00000 3 1 px 1.19833 CI Coefficients of symmetry 1 ============================= 220000 0 0.95744459 -0.04010827 -0.00667451 0.04870334 -0.17412273 2b0a00 0 0.01786098 -0.05340477 -0.67956736 -0.04285814 0.08826491 2a0b00 0 -0.01786098 0.05340477 0.67956736 0.04285814 -0.08826491 2ba000 0 -0.02955403 -0.67631271 0.04345614 0.12119964 0.00244612 2ab000 0 0.02955403 0.67631271 -0.04345614 -0.12119964 -0.00244612 2b00a0 0 0.06243130 -0.11010674 0.07731158 -0.61745477 0.25980933 2a00b0 0 -0.06243130 0.11010674 -0.07731158 0.61745477 -0.25980933 2b000a 0 -0.07436728 -0.04525977 -0.04669372 -0.28085060 -0.60005482 2a000b 0 0.07436728 0.04525977 0.04669372 0.28085060 0.60005482 020000 2 -0.10980904 0.00463951 -0.00411024 -0.01004176 0.01809947 ba0000 2 0.09337539 -0.00459858 0.03949082 -0.00793258 0.06184418 ab0000 2 -0.09337539 0.00459858 -0.03949082 0.00793258 -0.06184418 200000 2 -0.06792954 0.00581451 -0.04813966 0.01810418 -0.08660935 ab0002 0 0.03472307 0.02263322 0.01908450 0.01596411 0.08187475 ba0002 0 -0.03472307 -0.02263322 -0.01908450 -0.01596411 -0.08187475 b2a000 0 0.03022112 -0.01201423 0.00022144 -0.00241746 0.07500084 a2b000 0 -0.03022112 0.01201423 -0.00022144 0.00241746 -0.07500084 0a0b00 2 0.00067378 -0.00905907 -0.07338877 -0.00244966 0.00797551 0b0a00 2 -0.00067378 0.00905907 0.07338877 0.00244966 -0.00797551 0a000b 2 -0.01069267 -0.00553277 -0.00647091 -0.02859113 -0.07271767 0b000a 2 0.01069267 0.00553277 0.00647091 0.02859113 0.07271767 0ba000 2 0.00251042 0.07055904 -0.00134066 -0.01109150 -0.00410580 0ab000 2 -0.00251042 -0.07055904 0.00134066 0.01109150 0.00410580 0b00a0 2 -0.00892930 0.01218928 -0.01147500 0.06842238 -0.03655657 0a00b0 2 0.00892930 -0.01218928 0.01147500 -0.06842238 0.03655657 200002 0 -0.06698030 -0.02234438 -0.03505641 -0.03816780 -0.06727834 200200 0 -0.00932392 0.01128880 0.06529921 -0.00090609 -0.02572352 ab00ab 0 -0.01758420 -0.00833851 -0.01188698 -0.00593400 -0.05579063 ba00ba 0 -0.01758420 -0.00833851 -0.01188698 -0.00593400 -0.05579063 200020 0 -0.04267676 0.01703874 -0.00842980 0.05566762 0.00233179 a00b00 2 0.00102696 -0.00704332 -0.05247352 0.00027541 0.00840952 b00a00 2 -0.00102696 0.00704332 0.05247352 -0.00027541 -0.00840952 2000ab 0 0.05234570 -0.00039570 0.01779591 -0.00732350 0.02285336 2000ba 0 -0.05234570 0.00039570 -0.01779591 0.00732350 -0.02285336 20a00b 0 -0.02273054 -0.05109784 0.02001487 -0.00166728 -0.02619214 20b00a 0 0.02273054 0.05109784 -0.02001487 0.00166728 0.02619214 Energy: -153.75377526 -153.55633818 -153.51113403 -153.47338937 -153.41694589 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.753775262687 Nuclear energy 96.06069849 Kinetic energy 154.06066517 One electron energy -397.12485514 Two electron energy 147.31038139 Virial ratio 1.99800799 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72955998 Dipole moment /Debye 0.00000000 0.00000000 -1.85423505 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -153.556338176457 Nuclear energy 96.06069849 Kinetic energy 153.16326003 One electron energy -392.48241507 Two electron energy 142.86537841 Virial ratio 2.00256640 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.07577057 Dipole moment /Debye 0.00000000 0.00000000 0.19257695 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -153.511134026801 Nuclear energy 96.06069849 Kinetic energy 153.23689070 One electron energy -392.11003722 Two electron energy 142.53820471 Virial ratio 2.00178967 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.38586811 Dipole moment /Debye 0.00000000 0.00000000 -3.52229468 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -153.473389369442 Nuclear energy 96.06069849 Kinetic energy 153.20250544 One electron energy -392.02311723 Two electron energy 142.48902937 Virial ratio 2.00176814 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.33410899 Dipole moment /Debye 0.00000000 0.00000000 -0.84916472 Results for state 5.1 ===================== !MCSCF STATE 5.1 Energy -153.416945885864 Nuclear energy 96.06069849 Kinetic energy 154.08575321 One electron energy -395.49533615 Two electron energy 146.01769177 Virial ratio 1.99565951 !MCSCF STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.17503545 Dipole moment /Debye 0.00000000 0.00000000 -5.52802661 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> -0.729559977206 au = -1.854235046867 Debye !MCSCF expec <2.1|DMZ|2.1> 0.075770565620 au = 0.192576954167 Debye !MCSCF expec <3.1|DMZ|3.1> -1.385868112680 au = -3.522294677825 Debye !MCSCF expec <4.1|DMZ|4.1> -0.334108989160 au = -0.849164724670 Debye !MCSCF expec <5.1|DMZ|5.1> -2.175035454122 au = -5.528026609488 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 1.045132676656 au = 2.656288308335 Debye !MCSCF trans <1.1|DMZ|3.1> 0.452848254963 au = 1.150950067849 Debye !MCSCF trans <1.1|DMZ|4.1> -0.925374553436 au = -2.351913457522 Debye !MCSCF trans <1.1|DMZ|5.1> 1.577231466323 au = 4.008659950178 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.34939 1 1 s 0.67181 3 1 s 0.74120 2.1 2.00000 -11.34803 1 1 s -0.74143 3 1 s 0.67162 3.1 2.00000 -11.28660 2 1 s 1.00032 4.1 2.00000 -1.27499 1 2 s 0.50676 1 4 s -0.35954 3 2 s 0.73131 3 1 py -0.31296 5.1 2.00000 -1.05477 1 2 s 0.40078 1 1 pz 0.38354 2 2 s 0.70684 3 2 s -0.30478 7 1 s 0.34397 6.1 2.00000 -0.82220 1 2 s 0.34821 3 2 s -0.37308 3 1 pz 0.50604 3 1 py -0.28475 5 1 s -0.60720 5 3 s 0.37895 7 1 s -0.26252 7.1 2.00000 -0.73294 1 2 s -0.34030 1 1 pz -0.30683 2 2 s 0.26744 2 1 pz 0.52531 3 1 py -0.47911 5 1 s -0.35774 5 3 s 0.25655 7 1 s 0.55822 7 3 s -0.30148 8.1 2.00000 -0.59989 1 4 s 0.25207 1 1 pz -0.42990 2 1 pz 0.36729 3 1 pz 0.49661 3 1 py 0.66308 5 1 s 0.28932 1.2 1.93572 -0.55346 1 1 px 0.47199 3 1 px 0.65895 2.2 1.18104 -0.25276 1 1 px 0.29943 2 1 px 0.67731 3 1 px -0.45048 3.2 0.20810 0.05197 1 1 px 0.28608 1 3 px 0.36143 1 4 px 2.69025 2 3 px -0.28657 2 4 px -1.76725 3 3 px -0.27643 3 4 px -1.71064 4.2 0.20363 0.09059 1 3 d1+ 1.62605 2 3 px -1.38993 2 4 px -1.88209 2 3 d1+ 0.54221 3 3 px 0.84656 3 4 px 1.05828 3 3 d1+ 0.48656 3 3 d2- -0.41582 5.2 0.20844 0.12404 1 1 px -0.26408 1 3 px -0.88148 1 4 px -5.67533 1 3 d1+ 0.42762 2 1 px 0.28848 2 4 px 2.56156 3 1 px 0.26693 3 3 px 0.53502 3 4 px 1.98708 3 3 d1+ 0.36658 3 3 d2- -0.32466 5 3 px 0.25576 6.2 0.21372 0.15999 1 1 px 0.69811 1 3 px -0.53533 1 4 px -5.54741 1 3 d1+ -0.27724 2 1 px -0.35457 2 3 px 0.55324 2 4 px 3.23141 2 3 d1+ -0.36434 3 1 px -0.29093 3 4 px 2.18616 7 3 px -0.31858 1.3 2.00000 -11.34698 3 1 s 1.00083 2.3 2.00000 -0.85945 3 2 s 0.71994 3 4 s 0.31329 3 1 py 0.37045 5 1 s 0.65373 5 3 s -0.28779 3.3 2.00000 -0.66294 1 1 py 0.32621 2 1 py 0.61114 5 1 s -0.26309 7 1 s 0.71076 7 3 s -0.53456 4.3 2.00000 -0.51053 1 1 py 0.55538 2 1 py -0.31961 3 1 pz 0.58151 5 1 s -0.40128 5 3 s 0.27209 7 1 s -0.48852 1.4 0.04935 0.14877 3 1 px 1.19833 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 ============================= 220000 0 0.95744459 -0.04010827 -0.00667451 0.04870334 -0.17412273 2b0a00 0 0.01786098 -0.05340477 -0.67956736 -0.04285815 0.08826491 2a0b00 0 -0.01786098 0.05340477 0.67956736 0.04285815 -0.08826491 2ba000 0 -0.02955403 -0.67631271 0.04345614 0.12119964 0.00244612 2ab000 0 0.02955403 0.67631271 -0.04345614 -0.12119964 -0.00244612 2b00a0 0 0.06243130 -0.11010674 0.07731158 -0.61745477 0.25980933 2a00b0 0 -0.06243130 0.11010674 -0.07731158 0.61745477 -0.25980933 2a000b 0 0.07436728 0.04525977 0.04669372 0.28085060 0.60005482 2b000a 0 -0.07436728 -0.04525977 -0.04669372 -0.28085060 -0.60005482 020000 2 -0.10980904 0.00463951 -0.00411024 -0.01004176 0.01809947 ba0000 2 0.09337539 -0.00459858 0.03949082 -0.00793258 0.06184418 ab0000 2 -0.09337539 0.00459858 -0.03949082 0.00793258 -0.06184418 200000 2 -0.06792954 0.00581451 -0.04813966 0.01810418 -0.08660935 ab0002 0 0.03472307 0.02263322 0.01908450 0.01596411 0.08187475 ba0002 0 -0.03472307 -0.02263322 -0.01908450 -0.01596411 -0.08187475 a2b000 0 -0.03022112 0.01201423 -0.00022144 0.00241746 -0.07500084 b2a000 0 0.03022112 -0.01201423 0.00022144 -0.00241746 0.07500084 0a0b00 2 0.00067378 -0.00905907 -0.07338877 -0.00244966 0.00797551 0b0a00 2 -0.00067378 0.00905907 0.07338877 0.00244966 -0.00797551 0a000b 2 -0.01069267 -0.00553277 -0.00647091 -0.02859113 -0.07271767 0b000a 2 0.01069267 0.00553277 0.00647091 0.02859113 0.07271767 0ab000 2 -0.00251042 -0.07055904 0.00134066 0.01109150 0.00410580 0ba000 2 0.00251042 0.07055904 -0.00134066 -0.01109150 -0.00410580 0b00a0 2 -0.00892930 0.01218928 -0.01147500 0.06842238 -0.03655657 0a00b0 2 0.00892930 -0.01218928 0.01147500 -0.06842238 0.03655657 200002 0 -0.06698030 -0.02234438 -0.03505641 -0.03816780 -0.06727834 200200 0 -0.00932392 0.01128880 0.06529921 -0.00090609 -0.02572352 ab00ab 0 -0.01758420 -0.00833851 -0.01188698 -0.00593399 -0.05579063 ba00ba 0 -0.01758420 -0.00833851 -0.01188698 -0.00593399 -0.05579063 200020 0 -0.04267676 0.01703874 -0.00842980 0.05566762 0.00233179 a00b00 2 0.00102696 -0.00704332 -0.05247352 0.00027541 0.00840952 b00a00 2 -0.00102696 0.00704332 0.05247352 -0.00027541 -0.00840952 2000ab 0 0.05234570 -0.00039570 0.01779591 -0.00732350 0.02285336 2000ba 0 -0.05234570 0.00039570 -0.01779591 0.00732350 -0.02285336 20a00b 0 -0.02273054 -0.05109784 0.02001487 -0.00166728 -0.02619214 20b00a 0 0.02273054 0.05109784 -0.02001487 0.00166728 0.02619214 Energy: -153.75377526 -153.55633818 -153.51113403 -153.47338937 -153.41694589 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.99 2.94 12.90 0.02 REAL TIME * 20.67 SEC DISK USED * 3.12 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: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.10 sec, npass= 1 Memory used: 2.60 MW Number of p-space configurations: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1139D-06 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.7958D-07 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-07 Number of N-2 electron functions: 220 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1816103 Total number of contracted configurations: 3719203 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -12.77346285 Zeroth-order total energy: -93.24509342 First-order energy: -60.50868184 Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463606 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 1.05127484 -0.01538245 -153.76915772 -0.01538245 -0.57126049 0.51D-01 0.13D+00 2.84 2 1 1 1.17048178 -0.60273074 -154.35650600 -0.58734828 0.00534413 0.59D-03 0.50D-03 4.21 3 1 1 1.16119512 -0.60190437 -154.35567963 0.00082636 -0.00104992 0.14D-04 0.61D-05 5.59 4 1 1 1.16181390 -0.60211839 -154.35589366 -0.00021402 0.00012217 0.33D-06 0.14D-06 6.96 5 1 1 1.16175985 -0.60210280 -154.35587807 0.00001559 -0.00001865 0.91D-08 0.33D-08 8.31 6 1 1 1.16176674 -0.60210488 -154.35588014 -0.00000207 0.00000269 0.25D-09 0.90D-10 9.67 7 1 1 1.16176583 -0.60210461 -154.35587987 0.00000027 -0.00000042 0.74D-11 0.24D-11 11.02 8 1 1 1.16176597 -0.60210465 -154.35587991 -0.00000004 0.00000007 0.21D-12 0.70D-13 12.38 Energies without level shift correction: 8 1 1 1.16176597 -0.55357486 -154.30735012 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00295989 0.00136219 Space S -0.10176485 0.04482281 Space P -0.44885011 0.11558097 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.5% S 15.6% 7.9% P 0.2% 49.2% 2.0% Initialization: 14.1% Other: 3.5% Total CPU: 12.4 seconds ===================================== gnormi= 1.00136219 gnorms= 0.04482281 gnormp= 0.11558097 gnorm= 1.16176597 ecorri= -0.00295989 ecorrs= -0.10176485 ecorrp= -0.44885011 ecorr= -0.60210465 Reference coefficients greater than 0.0500000 ============================================= 222222200002220 0.9574446 22222/\00002222 -0.1320527 222220200002222 -0.1098091 222222/000\2220 0.1051712 222222/00\02220 -0.0882912 222222000/\2220 0.0740280 222222000002222 -0.0679294 222222000022220 -0.0669804 22222/2000\2220 -0.0502083 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 52 6.2 2.2 15.2 15.2 1 1 1 -0.16810775 43 5.2 2.2 15.2 15.2 1 1 1 -0.16336844 39 4.2 3.2 15.2 15.2 1 1 1 -0.15212986 55 6.2 4.2 15.2 15.2 1 1 1 0.14397913 52 6.2 2.2 8.2 15.2 1 1 1 -0.13776138 52 6.2 2.2 8.2 8.2 1 1 1 -0.13678205 43 5.2 2.2 8.2 15.2 1 1 1 -0.13377361 43 5.2 2.2 8.2 8.2 1 1 1 -0.13251162 39 4.2 3.2 8.2 15.2 1 1 1 -0.12430720 39 4.2 3.2 8.2 8.2 1 1 1 -0.12387561 52 6.2 2.2 17.1 17.1 1 1 1 -0.12239113 52 6.2 2.2 11.2 11.2 1 1 1 -0.12203861 52 6.2 2.2 3.4 3.4 1 1 1 -0.12203141 43 5.2 2.2 17.1 17.1 1 1 1 -0.11951043 43 5.2 2.2 3.4 3.4 1 1 1 -0.11932162 43 5.2 2.2 11.2 11.2 1 1 1 -0.11814879 55 6.2 4.2 8.2 15.2 1 1 1 0.11780745 55 6.2 4.2 8.2 8.2 1 1 1 0.11758404 52 6.2 2.2 20.2 20.2 1 1 1 -0.11516269 43 5.2 2.2 20.2 20.2 1 1 1 -0.11113007 39 4.2 3.2 11.2 11.2 1 1 1 -0.10899132 39 4.2 3.2 20.2 20.2 1 1 1 -0.10802591 39 4.2 3.2 17.1 17.1 1 1 1 -0.10726804 39 4.2 3.2 3.4 3.4 1 1 1 -0.10575237 52 6.2 2.2 11.2 15.2 1 1 1 0.10353827 55 6.2 4.2 11.2 11.2 1 1 1 0.10299661 55 6.2 4.2 20.2 20.2 1 1 1 0.10209081 55 6.2 4.2 17.1 17.1 1 1 1 0.10186796 55 6.2 4.2 3.4 3.4 1 1 1 0.10044086 43 5.2 2.2 11.2 15.2 1 1 1 0.10020304 29 2.2 2.2 15.2 15.2 1 1 1 -0.09398116 52 6.2 2.2 29.1 29.1 1 1 1 -0.09279697 52 6.2 2.2 8.2 11.2 1 1 1 0.09126954 52 6.2 2.2 3.4 7.4 1 1 1 0.09091640 39 4.2 3.2 13.2 13.2 1 1 1 -0.08959047 43 5.2 2.2 29.1 29.1 1 1 1 -0.08942980 43 5.2 2.2 3.4 7.4 1 1 1 0.08908831 52 6.2 2.2 17.1 29.1 1 1 1 -0.08827639 43 5.2 2.2 8.2 11.2 1 1 1 0.08801625 52 6.2 2.2 31.1 31.1 1 1 1 -0.08649418 43 5.2 2.2 17.1 29.1 1 1 1 -0.08607745 55 6.2 4.2 13.2 13.2 1 1 1 0.08454677 43 5.2 2.2 31.1 31.1 1 1 1 -0.08424756 39 4.2 3.2 29.1 29.1 1 1 1 -0.08394220 39 4.2 3.2 11.2 15.2 1 1 1 0.08285643 52 6.2 2.2 20.1 20.1 1 1 1 -0.08184478 52 6.2 2.2 27.1 27.1 1 1 1 -0.08147878 32 3.2 2.2 15.2 15.2 1 1 1 0.08128883 52 6.2 2.2 11.2 13.2 1 1 1 0.08124437 39 4.2 3.2 31.1 31.1 1 1 1 -0.08088742 43 5.2 2.2 11.2 13.2 1 1 1 0.08004394 55 6.2 4.2 29.1 29.1 1 1 1 0.07936505 43 5.2 2.2 27.1 27.1 1 1 1 -0.07929282 43 5.2 2.2 20.1 20.1 1 1 1 -0.07929030 52 6.2 2.2 3.4 6.4 1 1 1 -0.07910719 52 6.2 2.2 13.2 15.2 1 1 1 -0.07898920 55 6.2 4.2 11.2 15.2 1 1 1 -0.07851529 43 5.2 2.2 13.2 15.2 1 1 1 -0.07818276 52 6.2 2.2 28.1 28.1 1 1 1 -0.07789473 29 2.2 2.2 8.2 8.2 1 1 1 -0.07732444 39 4.2 3.2 3.4 7.4 1 1 1 0.07721190 29 2.2 2.2 8.2 15.2 1 1 1 -0.07680692 43 5.2 2.2 3.4 6.4 1 1 1 -0.07671591 55 6.2 4.2 31.1 31.1 1 1 1 0.07668889 52 6.2 2.2 17.1 24.1 1 1 1 -0.07648619 52 6.2 2.2 17.1 19.1 1 1 1 -0.07629621 39 4.2 3.2 17.1 29.1 1 1 1 -0.07612006 52 6.2 2.2 7.4 7.4 1 1 1 -0.07603404 52 6.2 2.2 12.4 12.4 1 1 1 -0.07538770 52 6.2 2.2 13.2 13.2 1 1 1 -0.07526480 43 5.2 2.2 17.1 24.1 1 1 1 -0.07479112 43 5.2 2.2 17.1 19.1 1 1 1 -0.07466581 43 5.2 2.2 28.1 28.1 1 1 1 -0.07450934 43 5.2 2.2 7.4 7.4 1 1 1 -0.07392042 39 4.2 3.2 28.1 28.1 1 1 1 -0.07357727 55 6.2 4.2 3.4 7.4 1 1 1 -0.07334739 43 5.2 2.2 12.4 12.4 1 1 1 -0.07327263 39 4.2 3.2 20.1 20.1 1 1 1 -0.07301945 52 6.2 2.2 17.1 27.1 1 1 1 -0.07258812 55 6.2 4.2 17.1 29.1 1 1 1 0.07224509 39 4.2 3.2 8.2 11.2 1 1 1 0.07211689 52 6.2 2.2 8.2 13.2 1 1 1 -0.07193128 43 5.2 2.2 8.2 13.2 1 1 1 -0.07151069 39 4.2 3.2 27.1 27.1 1 1 1 -0.07130066 43 5.2 2.2 17.1 27.1 1 1 1 -0.07108971 52 6.2 2.2 10.4 10.4 1 1 1 -0.07108594 39 4.2 3.2 11.2 13.2 1 1 1 0.07086237 43 5.2 2.2 13.2 13.2 1 1 1 -0.07085917 43 5.2 2.2 10.4 10.4 1 1 1 -0.06972340 55 6.2 4.2 28.1 28.1 1 1 1 0.06944415 55 6.2 4.2 20.1 20.1 1 1 1 0.06921314 39 4.2 3.2 3.4 6.4 1 1 1 -0.06890050 55 6.2 4.2 8.2 11.2 1 1 1 -0.06847056 29 2.2 2.2 20.2 20.2 1 1 1 -0.06822671 55 6.2 4.2 27.1 27.1 1 1 1 0.06758329 34 3.2 3.2 15.2 15.2 1 1 1 0.06758166 52 6.2 2.2 20.1 23.1 1 1 1 0.06756799 55 6.2 4.2 11.2 13.2 1 1 1 -0.06723153 52 6.2 2.2 17.1 31.1 1 1 1 0.06683467 32 3.2 2.2 8.2 15.2 1 1 1 0.06656642 39 4.2 3.2 7.4 7.4 1 1 1 -0.06620979 32 3.2 2.2 8.2 8.2 1 1 1 0.06620388 39 4.2 3.2 17.1 19.1 1 1 1 -0.06610402 43 5.2 2.2 20.1 23.1 1 1 1 0.06583551 43 5.2 2.2 17.1 31.1 1 1 1 0.06542412 55 6.2 4.2 3.4 6.4 1 1 1 0.06532430 52 6.2 2.2 14.2 14.2 1 1 1 -0.06520215 39 4.2 3.2 12.4 12.4 1 1 1 -0.06505344 52 6.2 2.2 6.4 7.4 1 1 1 0.06456378 52 6.2 2.2 3.4 10.4 1 1 1 -0.06455590 52 6.2 2.2 3.4 12.4 1 1 1 0.06442309 29 2.2 2.2 13.2 13.2 1 1 1 -0.06429018 52 6.2 2.2 19.1 19.1 1 1 1 -0.06421939 52 6.2 2.2 26.1 26.1 1 1 1 -0.06399530 39 4.2 3.2 17.1 24.1 1 1 1 -0.06380095 52 6.2 2.2 22.1 31.1 1 1 1 0.06340640 43 5.2 2.2 6.4 7.4 1 1 1 0.06337868 43 5.2 2.2 3.4 10.4 1 1 1 -0.06337834 52 6.2 2.2 23.1 23.1 1 1 1 -0.06325001 52 6.2 2.2 26.1 31.1 1 1 1 0.06324855 52 6.2 2.2 43.1 43.1 1 1 1 -0.06295598 43 5.2 2.2 14.2 14.2 1 1 1 -0.06287644 55 6.2 4.2 17.1 19.1 1 1 1 0.06283319 52 6.2 2.2 17.1 22.1 1 1 1 -0.06274183 55 6.2 4.2 7.4 7.4 1 1 1 0.06271026 43 5.2 2.2 19.1 19.1 1 1 1 -0.06270193 43 5.2 2.2 3.4 12.4 1 1 1 0.06268715 39 4.2 3.2 10.4 10.4 1 1 1 -0.06264984 52 6.2 2.2 10.4 12.4 1 1 1 0.06252526 43 5.2 2.2 22.1 31.1 1 1 1 0.06226664 43 5.2 2.2 26.1 31.1 1 1 1 0.06226577 52 6.2 2.2 20.1 28.1 1 1 1 -0.06206219 39 4.2 3.2 17.1 27.1 1 1 1 -0.06195704 43 5.2 2.2 26.1 26.1 1 1 1 -0.06178590 52 6.2 2.2 17.1 37.1 1 1 1 0.06175286 55 6.2 4.2 12.4 12.4 1 1 1 0.06162959 52 6.2 2.2 37.1 37.1 1 1 1 -0.06148447 43 5.2 2.2 43.1 43.1 1 1 1 -0.06125208 43 5.2 2.2 17.1 22.1 1 1 1 -0.06122042 43 5.2 2.2 23.1 23.1 1 1 1 -0.06116379 43 5.2 2.2 10.4 12.4 1 1 1 0.06108043 39 4.2 3.2 12.3 12.3 1 1 1 -0.06105581 52 6.2 2.2 24.1 24.1 1 1 1 -0.06095545 52 6.2 2.2 12.3 12.3 1 1 1 -0.06066133 55 6.2 4.2 17.1 24.1 1 1 1 0.06058667 43 5.2 2.2 17.1 37.1 1 1 1 0.06054868 29 2.2 2.2 11.2 11.2 1 1 1 -0.06046828 39 4.2 3.2 23.1 23.1 1 1 1 -0.06034373 52 6.2 2.2 19.1 29.1 1 1 1 -0.06017054 52 6.2 2.2 7.4 12.4 1 1 1 -0.06006984 43 5.2 2.2 37.1 37.1 1 1 1 -0.06000941 39 4.2 3.2 20.1 23.1 1 1 1 0.05991795 43 5.2 2.2 20.1 28.1 1 1 1 -0.05990429 39 4.2 3.2 14.2 14.2 1 1 1 -0.05960638 55 6.2 4.2 10.4 10.4 1 1 1 0.05944959 29 2.2 2.2 3.4 3.4 1 1 1 -0.05934170 39 4.2 3.2 13.2 15.2 1 1 1 -0.05918533 39 4.2 3.2 26.1 26.1 1 1 1 -0.05913702 52 6.2 2.2 18.2 18.2 1 1 1 -0.05907105 55 6.2 4.2 17.1 27.1 1 1 1 0.05886470 43 5.2 2.2 19.1 29.1 1 1 1 -0.05880933 43 5.2 2.2 24.1 24.1 1 1 1 -0.05879513 29 2.2 2.2 17.1 17.1 1 1 1 -0.05876489 43 5.2 2.2 7.4 12.4 1 1 1 -0.05862004 32 3.2 2.2 11.2 11.2 1 1 1 0.05852756 43 5.2 2.2 18.2 18.2 1 1 1 -0.05842507 32 3.2 2.2 17.1 17.1 1 1 1 0.05841218 32 3.2 2.2 3.4 3.4 1 1 1 0.05815944 39 4.2 3.2 19.1 19.1 1 1 1 -0.05813428 55 6.2 4.2 12.3 12.3 1 1 1 0.05768157 43 5.2 2.2 12.3 12.3 1 1 1 -0.05735553 52 6.2 2.2 6.4 6.4 1 1 1 -0.05729923 55 6.2 4.2 23.1 23.1 1 1 1 0.05719401 52 6.2 2.2 24.1 29.1 1 1 1 -0.05711092 55 6.2 4.2 20.1 23.1 1 1 1 -0.05688419 52 6.2 2.2 24.1 27.1 1 1 1 -0.05648045 55 6.2 4.2 14.2 14.2 1 1 1 0.05643303 55 6.2 4.2 13.2 15.2 1 1 1 0.05638001 32 3.2 2.2 20.2 20.2 1 1 1 0.05634528 55 6.2 4.2 26.1 26.1 1 1 1 0.05597478 39 4.2 3.2 3.4 10.4 1 1 1 -0.05585715 43 5.2 2.2 24.1 29.1 1 1 1 -0.05562656 39 4.2 3.2 24.1 24.1 1 1 1 -0.05554080 34 3.2 3.2 8.2 15.2 1 1 1 0.05534508 55 6.2 4.2 19.1 19.1 1 1 1 0.05524171 39 4.2 3.2 17.1 22.1 1 1 1 -0.05512029 52 6.2 2.2 7.4 10.4 1 1 1 0.05503042 41 4.2 4.2 15.2 15.2 1 1 1 -0.05478173 39 4.2 3.2 3.4 12.4 1 1 1 0.05474615 39 4.2 3.2 37.1 37.1 1 1 1 -0.05473815 43 5.2 2.2 24.1 27.1 1 1 1 -0.05472050 52 6.2 2.2 14.1 20.1 1 1 1 0.05468971 39 4.2 3.2 43.1 43.1 1 1 1 -0.05459607 52 6.2 2.2 6.4 12.4 1 1 1 0.05454228 43 5.2 2.2 6.4 6.4 1 1 1 -0.05452749 52 6.2 2.2 22.1 22.1 1 1 1 -0.05430750 39 4.2 3.2 17.1 31.1 1 1 1 0.05429982 39 4.2 3.2 20.1 28.1 1 1 1 -0.05417614 34 3.2 3.2 8.2 8.2 1 1 1 0.05412381 52 6.2 2.2 19.1 24.1 1 1 1 -0.05410189 43 5.2 2.2 7.4 10.4 1 1 1 0.05398725 52 6.2 2.2 17.1 26.1 1 1 1 -0.05389869 39 4.2 3.2 6.4 7.4 1 1 1 0.05351933 43 5.2 2.2 14.1 20.1 1 1 1 0.05324943 39 4.2 3.2 18.2 18.2 1 1 1 -0.05323450 43 5.2 2.2 19.1 24.1 1 1 1 -0.05311995 55 6.2 4.2 3.4 10.4 1 1 1 0.05305490 39 4.2 3.2 22.1 31.1 1 1 1 0.05302042 39 4.2 3.2 10.4 12.4 1 1 1 0.05283122 43 5.2 2.2 22.1 22.1 1 1 1 -0.05276750 43 5.2 2.2 6.4 12.4 1 1 1 0.05273171 39 4.2 3.2 6.4 6.4 1 1 1 -0.05257986 55 6.2 4.2 24.1 24.1 1 1 1 0.05256978 43 5.2 2.2 17.1 26.1 1 1 1 -0.05255579 39 4.2 3.2 12.2 12.2 1 1 1 -0.05251703 52 6.2 2.2 13.2 20.2 1 1 1 -0.05241703 52 6.2 2.2 14.1 14.1 1 1 1 -0.05237752 55 6.2 4.2 17.1 22.1 1 1 1 0.05232748 52 6.2 2.2 29.1 31.1 1 1 1 0.05232516 43 5.2 2.2 13.2 20.2 1 1 1 -0.05211962 52 6.2 2.2 25.2 25.2 1 1 1 -0.05194316 34 3.2 3.2 17.1 17.1 1 1 1 0.05190656 55 6.2 4.2 3.4 12.4 1 1 1 -0.05190612 39 4.2 3.2 17.1 37.1 1 1 1 0.05190112 55 6.2 4.2 37.1 37.1 1 1 1 0.05186331 55 6.2 4.2 43.1 43.1 1 1 1 0.05171625 34 3.2 3.2 3.4 3.4 1 1 1 0.05171373 39 4.2 3.2 8.2 13.2 1 1 1 -0.05169702 47 5.2 4.2 15.2 15.2 1 1 1 0.05159900 39 4.2 3.2 26.1 31.1 1 1 1 0.05155022 52 6.2 2.2 26.1 28.1 1 1 1 -0.05154779 55 6.2 4.2 17.1 31.1 1 1 1 -0.05152171 39 4.2 3.2 19.1 29.1 1 1 1 -0.05142952 43 5.2 2.2 29.1 31.1 1 1 1 0.05126871 55 6.2 4.2 20.1 28.1 1 1 1 0.05125800 43 5.2 2.2 14.1 14.1 1 1 1 -0.05110671 52 6.2 2.2 29.1 43.1 1 1 1 -0.05095204 55 6.2 4.2 6.4 7.4 1 1 1 -0.05088593 43 5.2 2.2 25.2 25.2 1 1 1 -0.05067673 39 4.2 3.2 7.4 12.4 1 1 1 -0.05064364 55 6.2 4.2 18.2 18.2 1 1 1 0.05054593 55 6.2 4.2 22.1 31.1 1 1 1 -0.05033006 52 6.2 2.2 22.1 26.1 1 1 1 -0.05029610 52 6.2 2.2 14.1 23.1 1 1 1 -0.05027977 34 3.2 3.2 11.2 11.2 1 1 1 0.05011700 55 6.2 4.2 10.4 12.4 1 1 1 -0.05009603 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 0.00136219 -0.00295989 0.59566588 Singles 0.04482281 -0.10176485 -0.22137237 Pairs 0.11558097 -0.44885010 -0.97639816 Total 1.16176597 -0.55357484 -0.60210465 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.75377526 Nuclear energy 96.06069849 Kinetic energy 154.07795389 One electron energy -396.17348849 Two electron energy 145.75691009 Virial quotient -1.00180380 Correlation energy -0.60210465 !RSPT2 STATE 1.1 Energy -154.355879910664 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.71772113 Dipole moment /Debye 0.00000000 0.00000000 -1.82414567 !RSPT expec <1.1|H|1.1> -154.287913801354 Correlation energy -0.62054396 !RSPT3 STATE 1.1 Energy -154.374319221278 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 62.18 46.19 2.94 12.90 0.02 REAL TIME * 67.84 SEC DISK USED * 3.12 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -153.55633818 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1888D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -15.16117906 Zeroth-order total energy: -95.63280963 First-order energy: -57.92352855 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.04499777 -0.01349933 -153.56983751 -0.01349933 -0.51645771 0.45D-01 0.11D+00 2.59 2 1 2 1.15433049 -0.57203091 -154.12836909 -0.55853158 -0.00084464 0.64D-04 0.98D-04 3.99 3 1 2 1.15718609 -0.57331059 -154.12964876 -0.00127967 -0.00023790 0.87D-06 0.23D-06 5.36 4 1 2 1.15729835 -0.57334648 -154.12968466 -0.00003590 -0.00000781 0.49D-08 0.86D-08 6.75 5 1 2 1.15730377 -0.57334814 -154.12968631 -0.00000166 -0.00000159 0.35D-09 0.60D-10 8.12 6 1 2 1.15730428 -0.57334829 -154.12968646 -0.00000015 -0.00000010 0.29D-11 0.85D-11 9.49 7 1 2 1.15730435 -0.57334831 -154.12968648 -0.00000002 -0.00000002 0.52D-12 0.77D-13 10.87 Energies without level shift correction: 7 1 2 1.15730435 -0.52615700 -154.08249518 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00464154 0.00215648 Space S -0.10277145 0.04572680 Space P -0.41874401 0.10942107 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.5% S 15.6% 7.6% P 0.3% 48.5% 2.5% Initialization: 1.7% Other: 3.2% Total CPU: 10.9 seconds ===================================== gnormi= 1.00215648 gnorms= 0.04572680 gnormp= 0.10942107 gnorm= 1.15730435 ecorri= -0.00464154 ecorrs= -0.10277145 ecorrp= -0.41874401 ecorr= -0.57334831 Reference coefficients greater than 0.0500000 ============================================= 222222/\0002220 0.9564503 222222/00\02220 0.1557141 222220/\0002222 -0.0997858 222222/0\002220 0.0755309 2222220/00\2220 -0.0722628 22222/0\0002222 -0.0652370 222222/000\2220 0.0640076 2222220/0\02220 0.0569147 22222//\00\2220 0.0565209 22222/\/00\2220 0.0553003 2222220/\002220 0.0516421 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 26 1.2 1.2 3.4 3.4 1 1 1 0.40281400 26 1.2 1.2 17.1 17.1 1 1 1 0.30259558 26 1.2 1.2 2.4 3.4 1 1 1 0.26108598 26 1.2 1.2 12.1 17.1 1 1 1 -0.24713216 27 2.2 1.2 17.1 17.1 1 1 1 -0.23808967 26 1.2 1.2 9.1 17.1 1 1 1 0.21006905 26 1.2 1.2 9.1 19.1 1 1 1 0.20512296 26 1.2 1.2 9.1 14.1 1 1 1 0.20336269 26 1.2 1.2 14.1 14.1 1 1 1 0.20094790 26 1.2 1.2 17.1 19.1 1 1 1 0.19871346 26 1.2 1.2 10.1 14.1 1 1 1 -0.19522372 27 2.2 1.2 12.1 17.1 1 1 1 0.19372248 26 1.2 1.2 12.1 19.1 1 1 1 -0.19336765 26 1.2 1.2 12.1 14.1 1 1 1 -0.18834481 26 1.2 1.2 14.1 17.1 1 1 1 0.18829433 26 1.2 1.2 10.1 19.1 1 1 1 -0.18388218 26 1.2 1.2 12.1 29.1 1 1 1 -0.16903717 26 1.2 1.2 13.1 19.1 1 1 1 0.16832815 26 1.2 1.2 12.1 18.1 1 1 1 -0.16675834 26 1.2 1.2 19.1 19.1 1 1 1 0.16437160 27 2.2 1.2 9.1 17.1 1 1 1 -0.16418731 26 1.2 1.2 10.1 17.1 1 1 1 -0.16387819 26 1.2 1.2 9.1 18.1 1 1 1 0.16342996 26 1.2 1.2 13.1 17.1 1 1 1 0.16177530 26 1.2 1.2 14.1 19.1 1 1 1 0.16078396 27 2.2 1.2 9.1 19.1 1 1 1 -0.15999976 26 1.2 1.2 13.1 14.1 1 1 1 0.15977570 26 1.2 1.2 3.4 7.4 1 1 1 -0.15965661 27 2.2 1.2 9.1 14.1 1 1 1 -0.15881879 27 2.2 1.2 14.1 14.1 1 1 1 -0.15718722 27 2.2 1.2 17.1 19.1 1 1 1 -0.15610047 26 1.2 1.2 10.1 10.1 1 1 1 0.15261858 27 2.2 1.2 10.1 14.1 1 1 1 0.15222969 27 2.2 1.2 12.1 19.1 1 1 1 0.15089129 26 1.2 1.2 9.1 29.1 1 1 1 0.15033005 27 2.2 1.2 12.1 14.1 1 1 1 0.14749483 27 2.2 1.2 14.1 17.1 1 1 1 -0.14713763 26 1.2 1.2 17.1 24.1 1 1 1 0.14693168 26 1.2 1.2 9.1 13.1 1 1 1 0.14616350 26 1.2 1.2 12.1 20.1 1 1 1 0.14380887 27 2.2 1.2 10.1 19.1 1 1 1 0.14318226 26 1.2 1.2 9.1 10.1 1 1 1 -0.14109380 26 1.2 1.2 10.1 13.1 1 1 1 -0.13998068 26 1.2 1.2 14.1 18.1 1 1 1 0.13926098 26 1.2 1.2 12.1 24.1 1 1 1 -0.13903620 26 1.2 1.2 12.1 13.1 1 1 1 -0.13714617 26 1.2 1.2 11.1 17.1 1 1 1 0.13672928 26 1.2 1.2 17.1 22.1 1 1 1 0.13384207 26 1.2 1.2 17.1 18.1 1 1 1 0.13345935 26 1.2 1.2 13.1 13.1 1 1 1 0.13283761 27 2.2 1.2 12.1 29.1 1 1 1 0.13254315 26 1.2 1.2 9.1 20.1 1 1 1 -0.13137079 27 2.2 1.2 13.1 19.1 1 1 1 -0.13102793 26 1.2 1.2 10.1 12.1 1 1 1 0.13030504 26 1.2 1.2 17.1 29.1 1 1 1 0.13012816 26 1.2 1.2 3.4 4.4 1 1 1 0.12957914 27 2.2 1.2 12.1 18.1 1 1 1 0.12928280 27 2.2 1.2 19.1 19.1 1 1 1 -0.12873841 26 1.2 1.2 11.1 14.1 1 1 1 0.12846676 27 2.2 1.2 10.1 17.1 1 1 1 0.12774096 27 2.2 1.2 13.1 17.1 1 1 1 -0.12624730 27 2.2 1.2 9.1 18.1 1 1 1 -0.12592744 27 2.2 1.2 14.1 19.1 1 1 1 -0.12586681 27 2.2 1.2 13.1 14.1 1 1 1 -0.12464851 26 1.2 1.2 10.1 18.1 1 1 1 -0.12450786 26 1.2 1.2 2.4 7.4 1 1 1 -0.12421710 26 1.2 1.2 2.4 6.4 1 1 1 0.12417870 26 1.2 1.2 9.1 24.1 1 1 1 0.12375813 26 1.2 1.2 18.1 19.1 1 1 1 0.11892289 26 1.2 1.2 19.1 22.1 1 1 1 0.11891498 26 1.2 1.2 17.1 30.1 1 1 1 -0.11884346 27 2.2 1.2 10.1 10.1 1 1 1 -0.11879587 27 2.2 1.2 9.1 29.1 1 1 1 -0.11731343 27 2.2 1.2 17.1 24.1 1 1 1 -0.11621932 27 2.2 1.2 9.1 13.1 1 1 1 -0.11376595 26 1.2 1.2 3.4 8.4 1 1 1 -0.11360300 27 2.2 1.2 12.1 20.1 1 1 1 -0.11296838 26 1.2 1.2 11.2 12.2 1 1 1 -0.11168161 26 1.2 1.2 14.1 22.1 1 1 1 0.11088709 27 2.2 1.2 9.1 10.1 1 1 1 0.11000294 27 2.2 1.2 12.1 24.1 1 1 1 0.10918420 27 2.2 1.2 10.1 13.1 1 1 1 0.10890291 26 1.2 1.2 9.1 30.1 1 1 1 -0.10836367 27 2.2 1.2 14.1 18.1 1 1 1 -0.10828488 27 2.2 1.2 11.1 17.1 1 1 1 -0.10707791 27 2.2 1.2 12.1 13.1 1 1 1 0.10671165 26 1.2 1.2 10.1 22.1 1 1 1 -0.10583786 26 1.2 1.2 19.1 28.1 1 1 1 0.10527522 27 2.2 1.2 17.1 22.1 1 1 1 -0.10510307 26 1.2 1.2 13.1 18.1 1 1 1 0.10467640 27 2.2 1.2 17.1 18.1 1 1 1 -0.10428231 26 1.2 1.2 12.1 21.1 1 1 1 -0.10427796 27 2.2 1.2 17.1 29.1 1 1 1 -0.10375074 27 2.2 1.2 13.1 13.1 1 1 1 -0.10327847 26 1.2 1.2 19.1 30.1 1 1 1 -0.10304397 27 2.2 1.2 9.1 20.1 1 1 1 0.10294191 26 1.2 1.2 10.1 30.1 1 1 1 0.10291554 26 1.2 1.2 11.1 19.1 1 1 1 0.10196795 27 2.2 1.2 10.1 12.1 1 1 1 -0.10179716 26 1.2 1.2 15.1 17.1 1 1 1 0.10133017 26 1.2 1.2 9.1 22.1 1 1 1 0.10122519 26 1.2 1.2 12.1 30.1 1 1 1 0.10104385 26 1.2 1.2 17.1 20.1 1 1 1 -0.10053764 26 1.2 1.2 16.1 28.1 1 1 1 0.10043518 26 1.2 1.2 15.1 19.1 1 1 1 0.10037320 26 1.2 1.2 3.4 6.4 1 1 1 0.10033312 26 1.2 1.2 13.1 22.1 1 1 1 0.10029199 27 2.2 1.2 11.1 14.1 1 1 1 -0.10027433 26 1.2 1.2 11.1 12.1 1 1 1 -0.09996092 26 1.2 1.2 14.1 15.1 1 1 1 0.09977666 26 1.2 1.2 13.1 30.1 1 1 1 -0.09947218 26 1.2 1.2 11.1 20.1 1 1 1 -0.09913610 26 1.2 1.2 9.1 21.1 1 1 1 0.09911128 26 1.2 1.2 10.1 24.1 1 1 1 -0.09848861 27 2.2 1.2 10.1 18.1 1 1 1 0.09678062 26 1.2 1.2 9.1 23.1 1 1 1 0.09675460 27 2.2 1.2 9.1 24.1 1 1 1 -0.09636193 26 1.2 1.2 10.1 29.1 1 1 1 -0.09502982 26 1.2 1.2 16.1 19.1 1 1 1 0.09502740 26 1.2 1.2 18.1 22.1 1 1 1 0.09389205 27 2.2 1.2 17.1 30.1 1 1 1 0.09363089 26 1.2 1.2 17.1 31.1 1 1 1 -0.09332874 27 2.2 1.2 18.1 19.1 1 1 1 -0.09328300 27 2.2 1.2 19.1 22.1 1 1 1 -0.09249142 26 1.2 1.2 13.1 24.1 1 1 1 0.09133672 26 1.2 1.2 28.1 30.1 1 1 1 -0.09131551 26 1.2 1.2 12.1 22.1 1 1 1 -0.09109368 26 1.2 1.2 14.1 30.1 1 1 1 -0.09090524 26 1.2 1.2 10.1 23.1 1 1 1 -0.08996509 26 1.2 1.2 10.2 10.2 1 1 1 0.08978672 26 1.2 1.2 14.1 29.1 1 1 1 0.08860358 26 1.2 1.2 11.2 11.2 1 1 1 0.08821794 26 1.2 1.2 10.1 20.1 1 1 1 0.08814530 26 1.2 1.2 22.1 22.1 1 1 1 0.08774005 26 1.2 1.2 13.1 15.1 1 1 1 0.08705694 26 1.2 1.2 9.1 11.1 1 1 1 0.08694865 27 2.2 1.2 11.2 12.2 1 1 1 0.08670858 26 1.2 1.2 10.1 15.1 1 1 1 -0.08657493 26 1.2 1.2 8.2 14.2 1 1 1 0.08627857 27 2.2 1.2 14.1 22.1 1 1 1 -0.08623641 26 1.2 1.2 11.1 24.1 1 1 1 0.08581549 26 1.2 1.2 22.1 30.1 1 1 1 -0.08481959 26 1.2 1.2 14.1 24.1 1 1 1 0.08452045 26 1.2 1.2 11.2 20.2 1 1 1 -0.08438587 26 1.2 1.2 22.1 24.1 1 1 1 0.08426926 27 2.2 1.2 9.1 30.1 1 1 1 0.08412189 26 1.2 1.2 9.1 9.1 1 1 1 0.08316906 26 1.2 1.2 12.1 12.1 1 1 1 0.08295283 27 2.2 1.2 10.1 22.1 1 1 1 0.08211079 27 2.2 1.2 13.1 18.1 1 1 1 -0.08185311 27 2.2 1.2 19.1 30.1 1 1 1 0.08143704 26 1.2 1.2 15.1 18.1 1 1 1 0.08083401 27 2.2 1.2 12.1 21.1 1 1 1 0.08062833 27 2.2 1.2 19.1 28.1 1 1 1 -0.08045392 26 1.2 1.2 10.1 11.1 1 1 1 -0.08023342 27 2.2 1.2 10.1 30.1 1 1 1 -0.08013504 27 2.2 1.2 17.1 20.1 1 1 1 0.07969440 27 2.2 1.2 15.1 17.1 1 1 1 -0.07949660 27 2.2 1.2 11.1 19.1 1 1 1 -0.07948231 27 2.2 1.2 12.1 30.1 1 1 1 -0.07933518 26 1.2 1.2 9.1 12.1 1 1 1 -0.07925017 27 2.2 1.2 9.1 22.1 1 1 1 -0.07899925 26 1.2 1.2 12.1 23.1 1 1 1 -0.07845731 27 2.2 1.2 15.1 19.1 1 1 1 -0.07841207 27 2.2 1.2 16.1 28.1 1 1 1 -0.07839853 27 2.2 1.2 11.1 12.1 1 1 1 0.07838704 27 2.2 1.2 14.1 15.1 1 1 1 -0.07828539 26 1.2 1.2 19.1 24.1 1 1 1 0.07807634 27 2.2 1.2 13.1 30.1 1 1 1 0.07779976 27 2.2 1.2 13.1 22.1 1 1 1 -0.07773814 26 1.2 1.2 11.1 29.1 1 1 1 0.07768265 27 2.2 1.2 11.1 20.1 1 1 1 0.07755991 26 1.2 1.2 15.1 29.1 1 1 1 0.07722184 27 2.2 1.2 10.1 24.1 1 1 1 0.07680984 27 2.2 1.2 9.1 23.1 1 1 1 -0.07636943 26 1.2 1.2 13.1 29.1 1 1 1 0.07576261 27 2.2 1.2 9.1 21.1 1 1 1 -0.07565180 26 1.2 1.2 14.2 15.2 1 1 1 0.07561692 26 1.2 1.2 13.1 16.1 1 1 1 0.07551167 27 2.2 1.2 16.1 19.1 1 1 1 -0.07469902 26 1.2 1.2 14.1 20.1 1 1 1 -0.07466724 26 1.2 1.2 5.4 5.4 1 1 1 0.07449163 27 2.2 1.2 10.1 29.1 1 1 1 0.07440049 27 2.2 1.2 17.1 31.1 1 1 1 0.07427728 27 2.2 1.2 18.1 22.1 1 1 1 -0.07331807 26 1.2 1.2 17.1 26.1 1 1 1 0.07276626 26 1.2 1.2 8.2 10.2 1 1 1 0.07267586 26 1.2 1.2 18.1 24.1 1 1 1 0.07262827 27 2.2 1.2 11.2 11.2 1 1 1 -0.07251269 26 1.2 1.2 16.1 17.1 1 1 1 0.07250053 26 1.2 1.2 16.1 22.1 1 1 1 0.07221881 27 2.2 1.2 10.2 10.2 1 1 1 -0.07201927 27 2.2 1.2 13.1 24.1 1 1 1 -0.07168046 27 2.2 1.2 12.1 22.1 1 1 1 0.07132224 26 1.2 1.2 18.1 30.1 1 1 1 -0.07125883 27 2.2 1.2 14.1 30.1 1 1 1 0.07117654 27 2.2 1.2 28.1 30.1 1 1 1 0.07072574 27 2.2 1.2 10.1 23.1 1 1 1 0.07064043 26 1.2 1.2 7.4 7.4 1 1 1 0.07040198 26 1.2 1.2 11.1 18.1 1 1 1 0.07034257 26 1.2 1.2 13.1 23.1 1 1 1 0.07019837 27 2.2 1.2 14.1 29.1 1 1 1 -0.07006468 26 1.2 1.2 12.1 27.1 1 1 1 -0.06961407 26 1.2 1.2 11.1 13.1 1 1 1 0.06938800 27 2.2 1.2 22.1 22.1 1 1 1 -0.06934871 27 2.2 1.2 10.1 20.1 1 1 1 -0.06933051 26 1.2 1.2 24.1 28.1 1 1 1 0.06817994 27 2.2 1.2 9.1 11.1 1 1 1 -0.06809228 27 2.2 1.2 13.1 15.1 1 1 1 -0.06786979 27 2.2 1.2 10.1 15.1 1 1 1 0.06777540 26 1.2 1.2 19.1 31.1 1 1 1 -0.06744732 27 2.2 1.2 12.1 12.1 1 1 1 -0.06731517 27 2.2 1.2 8.2 14.2 1 1 1 -0.06714202 27 2.2 1.2 11.1 24.1 1 1 1 -0.06710723 26 1.2 1.2 17.1 25.1 1 1 1 -0.06646141 27 2.2 1.2 14.1 24.1 1 1 1 -0.06619306 27 2.2 1.2 22.1 30.1 1 1 1 0.06616303 27 2.2 1.2 22.1 24.1 1 1 1 -0.06608294 26 1.2 1.2 30.1 30.1 1 1 1 0.06597815 27 2.2 1.2 9.1 9.1 1 1 1 -0.06591739 26 1.2 1.2 3.4 5.4 1 1 1 0.06577062 26 1.2 1.2 10.1 21.1 1 1 1 -0.06477819 26 1.2 1.2 24.1 26.1 1 1 1 0.06451031 26 1.2 1.2 17.1 21.1 1 1 1 0.06395457 26 1.2 1.2 11.1 22.1 1 1 1 0.06386629 26 1.2 1.2 10.2 12.2 1 1 1 -0.06381948 27 2.2 1.2 9.1 12.1 1 1 1 0.06375564 26 1.2 1.2 9.1 25.1 1 1 1 -0.06332365 27 2.2 1.2 15.1 18.1 1 1 1 -0.06276983 27 2.2 1.2 10.1 11.1 1 1 1 0.06257728 27 2.2 1.2 19.1 24.1 1 1 1 -0.06252686 27 2.2 1.2 12.1 23.1 1 1 1 0.06219756 26 1.2 1.2 12.1 26.1 1 1 1 -0.06207157 26 1.2 1.2 9.1 31.1 1 1 1 -0.06174408 26 1.2 1.2 10.1 25.1 1 1 1 0.06154591 27 2.2 1.2 11.1 29.1 1 1 1 -0.06106756 26 1.2 1.2 13.1 28.1 1 1 1 0.06104652 26 1.2 1.2 18.1 18.1 1 1 1 0.06101660 26 1.2 1.2 12.1 31.1 1 1 1 0.06097041 26 1.2 1.2 10.2 15.2 1 1 1 0.06067968 27 2.2 1.2 15.1 29.1 1 1 1 -0.06054098 26 1.2 1.2 11.1 11.1 1 1 1 0.06037546 26 1.2 1.2 8.4 8.4 1 1 1 0.06026979 26 1.2 1.2 14.1 21.1 1 1 1 0.06000987 27 2.2 1.2 13.1 29.1 1 1 1 -0.05966099 27 2.2 1.2 14.1 20.1 1 1 1 0.05950530 26 1.2 1.2 11.1 23.1 1 1 1 0.05900089 26 1.2 1.2 14.1 23.1 1 1 1 0.05897967 27 2.2 1.2 13.1 16.1 1 1 1 -0.05897369 26 1.2 1.2 10.1 16.1 1 1 1 -0.05886968 26 1.2 1.2 12.1 25.1 1 1 1 0.05883411 26 1.2 1.2 14.1 31.1 1 1 1 -0.05839237 26 1.2 1.2 13.1 25.1 1 1 1 -0.05822365 26 1.2 1.2 19.1 29.1 1 1 1 0.05790439 26 1.2 1.2 10.1 31.1 1 1 1 0.05758859 27 2.2 1.2 17.1 26.1 1 1 1 -0.05755760 26 1.2 1.2 11.1 30.1 1 1 1 -0.05742427 26 1.2 1.2 15.1 20.1 1 1 1 -0.05740348 26 1.2 1.2 17.1 23.1 1 1 1 0.05689439 27 2.2 1.2 8.2 10.2 1 1 1 -0.05683476 26 1.2 1.2 2.4 2.4 1 1 1 0.05667881 27 2.2 1.2 16.1 17.1 1 1 1 -0.05661387 26 1.2 1.2 5.4 7.4 1 1 1 -0.05645905 26 1.2 1.2 21.1 22.1 1 1 1 0.05633839 26 1.2 1.2 24.1 29.1 1 1 1 0.05614510 27 2.2 1.2 16.1 22.1 1 1 1 -0.05614393 27 2.2 1.2 18.1 24.1 1 1 1 -0.05603618 26 1.2 1.2 20.1 35.1 1 1 1 -0.05546151 26 1.2 1.2 13.1 20.1 1 1 1 -0.05532179 27 2.2 1.2 13.1 23.1 1 1 1 -0.05519362 27 2.2 1.2 12.1 27.1 1 1 1 0.05499337 26 1.2 1.2 4.4 6.4 1 1 1 0.05497171 27 2.2 1.2 11.1 18.1 1 1 1 -0.05481881 26 1.2 1.2 6.4 8.4 1 1 1 -0.05480636 26 1.2 1.2 20.1 26.1 1 1 1 -0.05438097 27 2.2 1.2 18.1 30.1 1 1 1 0.05437319 27 2.2 1.2 11.1 13.1 1 1 1 -0.05400990 26 1.2 1.2 24.1 31.1 1 1 1 -0.05375183 26 1.2 1.2 18.1 23.1 1 1 1 0.05359570 26 1.2 1.2 9.3 9.3 1 1 1 0.05343314 26 1.2 1.2 15.1 21.1 1 1 1 0.05316922 27 2.2 1.2 19.1 31.1 1 1 1 0.05311730 27 2.2 1.2 17.1 25.1 1 1 1 0.05282188 26 1.2 1.2 16.1 30.1 1 1 1 -0.05259673 27 2.2 1.2 24.1 28.1 1 1 1 -0.05254545 26 1.2 1.2 17.1 27.1 1 1 1 0.05221767 26 1.2 1.2 21.1 28.1 1 1 1 0.05208579 26 1.2 1.2 19.1 25.1 1 1 1 -0.05182989 26 1.2 1.2 2.4 5.4 1 1 1 0.05150064 26 1.2 1.2 13.1 31.1 1 1 1 -0.05112631 26 1.2 1.2 15.1 30.1 1 1 1 -0.05109990 27 2.2 1.2 30.1 30.1 1 1 1 -0.05090573 26 1.2 1.2 15.1 24.1 1 1 1 0.05072414 26 1.2 1.2 9.1 27.1 1 1 1 0.05065197 26 1.2 1.2 16.1 18.1 1 1 1 0.05063313 27 2.2 1.2 24.1 26.1 1 1 1 -0.05055579 26 1.2 1.2 9.1 15.1 1 1 1 0.05052715 26 1.2 1.2 11.1 21.1 1 1 1 0.05046915 27 2.2 1.2 10.1 21.1 1 1 1 0.05027650 27 2.2 1.2 17.1 21.1 1 1 1 -0.05006735 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00215648 -0.00464154 0.56323260 Singles 0.04572680 -0.10277145 -0.22397816 Pairs 0.10942107 -0.41874399 -0.91260275 Total 1.15730435 -0.52615699 -0.57334831 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.55633818 Nuclear energy 96.06069849 Kinetic energy 153.70925285 One electron energy -392.56060090 Two electron energy 142.37021593 Virial quotient -1.00273525 Correlation energy -0.57334831 !RSPT2 STATE 2.1 Energy -154.129686482768 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.03819725 Dipole moment /Debye 0.00000000 0.00000000 0.09708138 !RSPT expec <2.1|H|2.1> -154.068349074592 Correlation energy -0.59255244 !RSPT3 STATE 2.1 Energy -154.148890616408 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 106.96 44.78 46.19 2.94 12.90 0.02 REAL TIME * 113.20 SEC DISK USED * 3.12 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -153.51113403 2 -153.55633818 1 -153.75377526 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -15.35362443 Zeroth-order total energy: -95.82525500 First-order energy: -57.68587903 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.04600556 -0.01380167 -153.52493569 -0.01380167 -0.51513790 0.46D-01 0.11D+00 3.72 2 1 3 1.15364526 -0.57087048 -154.08200451 -0.55706882 -0.00084533 0.78D-04 0.10D-03 5.10 3 1 3 1.15673520 -0.57225575 -154.08338978 -0.00138527 -0.00024007 0.76D-06 0.23D-06 6.50 4 1 3 1.15686580 -0.57229709 -154.08343112 -0.00004133 -0.00000719 0.38D-08 0.42D-08 7.88 5 1 3 1.15687126 -0.57229875 -154.08343277 -0.00000166 -0.00000146 0.85D-10 0.29D-10 9.25 6 1 3 1.15687172 -0.57229888 -154.08343291 -0.00000014 -0.00000008 0.85D-12 0.96D-12 10.62 7 1 3 1.15687176 -0.57229889 -154.08343292 -0.00000001 -0.00000001 0.39D-13 0.12D-13 11.99 Energies without level shift correction: 7 1 3 1.15687176 -0.52523736 -154.03637139 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00461036 0.00215338 Space S -0.10348462 0.04667980 Space P -0.41714238 0.10803858 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.9% S 14.4% 6.8% P 0.2% 43.8% 2.0% Initialization: 1.7% Other: 3.2% Total CPU: 12.0 seconds ===================================== gnormi= 1.00215338 gnorms= 0.04667980 gnormp= 0.10803858 gnorm= 1.15687176 ecorri= -0.00461036 ecorrs= -0.10348462 ecorrp= -0.41714238 ecorr= -0.57229889 Reference coefficients greater than 0.0500000 ============================================= 222222/0\002220 0.9610532 222222/00\02220 -0.1093403 222220/0\002222 -0.1037876 22222/00\002222 -0.0742091 222222/000\2220 0.0660316 222222002002220 0.0653001 222222/\0002220 -0.0614553 22222/\00002222 -0.0558486 22222/20\002220 0.0553560 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 67 1.4 1.4 3.4 3.4 1 1 1 -0.10524508 37 4.2 2.2 3.4 3.4 1 1 1 -0.10316011 26 1.2 1.2 3.4 3.4 1 1 1 -0.08910241 37 4.2 2.2 14.1 14.1 1 1 1 -0.05763018 67 1.4 1.4 14.1 14.1 1 1 1 -0.05660814 37 4.2 2.2 13.1 19.1 1 1 1 -0.05577452 37 4.2 2.2 10.1 19.1 1 1 1 0.05510059 67 1.4 1.4 10.1 19.1 1 1 1 0.05396062 67 1.4 1.4 13.1 19.1 1 1 1 -0.05376375 67 1.4 1.4 14.1 19.1 1 1 1 -0.05192555 37 4.2 2.2 19.1 19.1 1 1 1 -0.05179934 37 4.2 2.2 14.1 19.1 1 1 1 -0.05160482 37 4.2 2.2 10.1 14.1 1 1 1 0.05141291 67 1.4 1.4 10.1 14.1 1 1 1 0.05069145 67 1.4 1.4 19.1 19.1 1 1 1 -0.05005724 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00215338 -0.00461036 0.56225197 Singles 0.04667980 -0.10348462 -0.22551378 Pairs 0.10803858 -0.41714237 -0.90903708 Total 1.15687176 -0.52523735 -0.57229889 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.51113403 Nuclear energy 96.06069849 Kinetic energy 153.77258565 One electron energy -392.17213404 Two electron energy 142.02800264 Virial quotient -1.00202147 Correlation energy -0.57229889 !RSPT2 STATE 3.1 Energy -154.083432918769 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.39471211 Dipole moment /Debye 0.00000000 0.00000000 -3.54477241 !RSPT expec <3.1|H|3.1> -154.022287567665 Correlation energy -0.59133910 !RSPT3 STATE 3.1 Energy -154.102473123859 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 152.88 45.91 44.78 46.19 2.94 12.90 0.02 REAL TIME * 159.74 SEC DISK USED * 3.12 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -153.47338937 2 -153.55633818 3 -153.51113403 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4166D-06 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2113D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -15.34961612 Zeroth-order total energy: -95.82124668 First-order energy: -57.65214268 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 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 4 1.04615907 -0.01384772 -153.48723709 -0.01384772 -0.51464902 0.46D-01 0.10D+00 4.81 2 1 4 1.15378745 -0.57109173 -154.04448110 -0.55724401 -0.00098990 0.78D-04 0.10D-03 6.20 3 1 4 1.15716244 -0.57257141 -154.04596078 -0.00147968 -0.00023483 0.82D-06 0.25D-06 7.60 4 1 4 1.15730561 -0.57261660 -154.04600597 -0.00004520 -0.00000836 0.51D-08 0.46D-08 8.97 5 1 4 1.15731238 -0.57261866 -154.04600803 -0.00000206 -0.00000148 0.11D-09 0.38D-10 10.35 6 1 4 1.15731295 -0.57261883 -154.04600819 -0.00000017 -0.00000010 0.13D-11 0.11D-11 11.72 7 1 4 1.15731300 -0.57261884 -154.04600821 -0.00000001 -0.00000001 0.42D-13 0.20D-13 13.09 Energies without level shift correction: 7 1 4 1.15731300 -0.52542494 -153.99881431 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00468330 0.00217425 Space S -0.10429064 0.04703961 Space P -0.41645100 0.10809914 ===================================== Analysis of CPU times by interactions ===================================== I S P I 33.9% S 13.5% 6.3% P 0.2% 40.3% 1.7% Initialization: 1.5% Other: 2.7% Total CPU: 13.1 seconds ===================================== gnormi= 1.00217425 gnorms= 0.04703961 gnormp= 0.10809914 gnorm= 1.15731300 ecorri= -0.00468330 ecorrs= -0.10429064 ecorrp= -0.41645100 ecorr= -0.57261884 Reference coefficients greater than 0.0500000 ============================================= 222222/00\02220 0.8732141 222222/000\2220 0.3971799 222222/\0002220 -0.1714024 222220/00\02222 -0.0967644 22222/000\02222 -0.0662079 222222/0\002220 0.0606112 22222/200\02220 0.0591178 222222000202220 0.0556673 22222/\00202220 -0.0523971 22222200/\02220 0.0514455 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 5.2 2.2 17.1 20.1 1 1 1 0.15185995 44 5.2 2.2 17.1 17.1 1 1 1 -0.13242981 44 5.2 2.2 14.1 17.1 1 1 1 -0.12674175 44 5.2 2.2 3.4 5.4 1 1 1 -0.11758653 44 5.2 2.2 12.1 17.1 1 1 1 0.10918814 44 5.2 2.2 12.1 14.1 1 1 1 0.10485976 44 5.2 2.2 20.1 20.1 1 1 1 -0.10075328 44 5.2 2.2 12.1 20.1 1 1 1 -0.09813648 44 5.2 2.2 11.1 17.1 1 1 1 -0.09730299 44 5.2 2.2 17.1 29.1 1 1 1 -0.09490295 44 5.2 2.2 12.1 19.1 1 1 1 0.09371936 44 5.2 2.2 17.1 18.1 1 1 1 -0.09067375 44 5.2 2.2 20.1 29.1 1 1 1 0.08816693 44 5.2 2.2 11.1 19.1 1 1 1 -0.08789343 44 5.2 2.2 12.1 29.1 1 1 1 0.08456878 44 5.2 2.2 11.1 14.1 1 1 1 -0.08430438 44 5.2 2.2 19.1 20.1 1 1 1 0.07934271 44 5.2 2.2 11.1 18.1 1 1 1 -0.07889938 44 5.2 2.2 10.1 17.1 1 1 1 0.07792428 44 5.2 2.2 13.1 17.1 1 1 1 -0.07781405 44 5.2 2.2 14.1 20.1 1 1 1 0.07764181 44 5.2 2.2 12.1 24.1 1 1 1 0.07659142 44 5.2 2.2 8.2 8.2 1 1 1 0.07645198 44 5.2 2.2 11.1 29.1 1 1 1 -0.07502714 44 5.2 2.2 12.1 12.1 1 1 1 -0.07493894 44 5.2 2.2 11.1 20.1 1 1 1 0.07359305 44 5.2 2.2 17.1 19.1 1 1 1 -0.07221757 44 5.2 2.2 20.1 24.1 1 1 1 0.07185248 44 5.2 2.2 9.1 17.1 1 1 1 -0.07045312 39 4.2 3.2 17.1 20.1 1 1 1 0.06811347 44 5.2 2.2 17.1 28.1 1 1 1 0.06732913 67 1.4 1.4 17.1 20.1 1 1 1 -0.06724104 44 5.2 2.2 17.1 24.1 1 1 1 -0.06501863 44 5.2 2.2 8.2 15.2 1 1 1 0.06388761 44 5.2 2.2 15.2 15.2 1 1 1 0.06347622 39 4.2 3.2 17.1 17.1 1 1 1 -0.06335222 44 5.2 2.2 5.4 7.4 1 1 1 0.06333520 44 5.2 2.2 20.1 27.1 1 1 1 0.06325145 44 5.2 2.2 12.1 18.1 1 1 1 0.06199129 67 1.4 1.4 17.1 17.1 1 1 1 0.06085870 49 5.2 5.2 17.1 20.1 1 1 1 -0.06066286 44 5.2 2.2 11.1 13.1 1 1 1 -0.06046696 44 5.2 2.2 5.4 6.4 1 1 1 -0.05964887 27 2.2 1.2 17.1 20.1 1 1 1 0.05827707 44 5.2 2.2 11.1 24.1 1 1 1 -0.05818418 44 5.2 2.2 9.1 12.1 1 1 1 0.05813464 44 5.2 2.2 13.1 20.1 1 1 1 0.05812928 67 1.4 1.4 12.1 17.1 1 1 1 -0.05770744 26 1.2 1.2 17.1 20.1 1 1 1 -0.05716821 44 5.2 2.2 22.1 22.1 1 1 1 0.05648400 39 4.2 3.2 12.1 17.1 1 1 1 0.05626418 44 5.2 2.2 8.2 10.2 1 1 1 0.05583697 44 5.2 2.2 14.1 14.1 1 1 1 -0.05577663 67 1.4 1.4 14.1 17.1 1 1 1 0.05542587 39 4.2 3.2 14.1 17.1 1 1 1 -0.05527755 44 5.2 2.2 12.1 23.1 1 1 1 0.05434001 49 5.2 5.2 17.1 17.1 1 1 1 0.05410204 27 2.2 1.2 17.1 17.1 1 1 1 -0.05409095 55 6.2 4.2 17.1 20.1 1 1 1 -0.05390488 44 5.2 2.2 12.1 30.1 1 1 1 -0.05360131 44 5.2 2.2 11.1 21.1 1 1 1 -0.05355097 44 5.2 2.2 18.1 20.1 1 1 1 0.05348286 44 5.2 2.2 9.1 20.1 1 1 1 0.05308305 44 5.2 2.2 11.1 30.1 1 1 1 0.05297454 44 5.2 2.2 3.4 8.4 1 1 1 -0.05246022 44 5.2 2.2 8.2 11.2 1 1 1 -0.05225520 44 5.2 2.2 10.1 11.1 1 1 1 0.05219631 37 4.2 2.2 17.1 20.1 1 1 1 -0.05155587 39 4.2 3.2 3.4 5.4 1 1 1 -0.05145832 44 5.2 2.2 12.1 13.1 1 1 1 0.05141060 44 5.2 2.2 9.1 14.1 1 1 1 -0.05101562 26 1.2 1.2 17.1 17.1 1 1 1 0.05097581 44 5.2 2.2 12.1 21.1 1 1 1 0.05026867 67 1.4 1.4 3.4 5.4 1 1 1 0.05023031 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00217425 -0.00468330 0.56241092 Singles 0.04703961 -0.10429064 -0.22731614 Pairs 0.10809914 -0.41645099 -0.90771362 Total 1.15731300 -0.52542493 -0.57261884 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.47338937 Nuclear energy 96.06069849 Kinetic energy 153.75560764 One electron energy -392.12722650 Two electron energy 142.02051981 Virial quotient -1.00188872 Correlation energy -0.57261884 !RSPT2 STATE 4.1 Energy -154.046008209602 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.35714500 Dipole moment /Debye 0.00000000 0.00000000 -0.90771258 !RSPT expec <4.1|H|4.1> -153.984200713405 Correlation energy -0.59116861 !RSPT3 STATE 4.1 Energy -154.064557979414 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 199.96 47.09 45.91 44.78 46.19 2.94 12.90 0.02 REAL TIME * 207.43 SEC DISK USED * 3.12 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: 5 Number of reference states: 1 Roots: 5 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 5 -153.41694589 2 -153.55633818 3 -153.51113403 4 -153.47338937 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1607D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-06 Number of N-2 electron functions: 220 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1816103 Total number of contracted configurations: 3719203 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -13.12412754 Zeroth-order total energy: -93.59575811 First-order energy: -59.82118777 Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463606 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 5 1.07985636 -0.02395691 -153.44090279 -0.02395691 -0.60199948 0.80D-01 0.13D+00 7.22 2 1 5 1.20413335 -0.65273320 -154.06967909 -0.62877629 0.00332767 0.62D-03 0.49D-03 8.60 3 1 5 1.19803144 -0.65249811 -154.06944399 0.00023509 -0.00093747 0.19D-04 0.64D-05 9.98 4 1 5 1.19847596 -0.65265543 -154.06960131 -0.00015732 0.00008740 0.50D-06 0.26D-06 11.34 5 1 5 1.19844605 -0.65264709 -154.06959297 0.00000834 -0.00001682 0.27D-07 0.58D-08 12.69 6 1 5 1.19845027 -0.65264837 -154.06959426 -0.00000128 0.00000233 0.75D-09 0.65D-09 14.05 7 1 5 1.19845013 -0.65264833 -154.06959422 0.00000004 -0.00000049 0.86D-10 0.14D-10 15.41 Energies without level shift correction: 7 1 5 1.19845013 -0.59311329 -154.01005918 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00450605 0.00225137 Space S -0.13061980 0.07372645 Space P -0.45798744 0.12247232 ===================================== Analysis of CPU times by interactions ===================================== I S P I 44.5% S 11.2% 5.4% P 0.2% 33.7% 1.5% Initialization: 1.2% Other: 2.3% Total CPU: 15.4 seconds ===================================== gnormi= 1.00225137 gnorms= 0.07372645 gnormp= 0.12247232 gnorm= 1.19845013 ecorri= -0.00450605 ecorrs= -0.13061980 ecorrp= -0.45798744 ecorr= -0.65264833 Reference coefficients greater than 0.0500000 ============================================= 222222/000\2220 0.8486056 222222/00\02220 -0.3674258 222222200002220 -0.1741227 222222/0\002220 -0.1248254 22222/\00022220 0.1157883 22222/2\0002220 -0.1060678 222220/000\2222 -0.1028383 22222/\00/\2220 -0.0989429 22222/\00002222 -0.0874608 222222000002222 -0.0866093 22222/\/00\2220 0.0762560 222222000022220 -0.0672782 22222200/0\2220 -0.0523842 222220/00\02222 0.0516988 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 40 4.2 4.2 8.2 10.2 1 1 1 -0.05636752 37 4.2 2.2 8.2 10.2 1 1 1 0.05228146 40 4.2 4.2 17.1 28.1 1 1 1 -0.05001223 RESULTS FOR STATE 5.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00225137 -0.00450605 0.64273173 Singles 0.07372645 -0.13061984 -0.28746214 Pairs 0.12247232 -0.45798750 -1.00791792 Total 1.19845013 -0.59311339 -0.65264833 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.41694589 Nuclear energy 96.06069849 Kinetic energy 154.21659751 One electron energy -394.71132238 Two electron energy 144.58102968 Virial quotient -0.99904677 Correlation energy -0.65264833 !RSPT2 STATE 5.1 Energy -154.069594216090 Properties without orbital relaxation: !RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.12616852 Dipole moment /Debye 0.00000000 0.00000000 -5.40382738 !RSPT expec <5.1|H|5.1> -153.960311780834 Correlation energy -0.65119705 !RSPT3 STATE 5.1 Energy -154.068142936227 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 249.15 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02 REAL TIME * 257.23 SEC DISK USED * 3.12 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: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1139D-06 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.7958D-07 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-07 Number of N-2 electron functions: 220 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1816103 Total number of contracted configurations: 3719203 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -7.84246036 Zeroth-order total energy: -88.31409093 First-order energy: -65.43968433 Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463606 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 1.04596693 -0.01379008 -153.76756534 -0.01379008 -0.56648444 0.46D-01 0.12D+00 1.30 2 1 1 1.16614341 -0.59780842 -154.35158368 -0.58401834 0.00469172 0.40D-03 0.45D-03 2.68 3 1 1 1.15695340 -0.59679938 -154.35057464 0.00100904 -0.00089008 0.76D-05 0.44D-05 4.03 4 1 1 1.15754574 -0.59699779 -154.35077305 -0.00019841 0.00009352 0.15D-06 0.82D-07 5.40 5 1 1 1.15749846 -0.59698397 -154.35075923 0.00001381 -0.00001330 0.33D-08 0.16D-08 6.76 6 1 1 1.15750387 -0.59698560 -154.35076086 -0.00000162 0.00000172 0.75D-10 0.36D-10 8.12 7 1 1 1.15750325 -0.59698541 -154.35076067 0.00000019 -0.00000025 0.18D-11 0.81D-12 9.48 8 1 1 1.15750333 -0.59698543 -154.35076070 -0.00000003 0.00000003 0.45D-13 0.20D-13 10.83 Energies without level shift correction: 8 1 1 1.15750333 -0.54973443 -154.30350970 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00291476 0.00131699 Space S -0.09852421 0.04097972 Space P -0.44829546 0.11520663 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.7% S 18.2% 9.0% P 0.2% 55.9% 2.5% Initialization: 1.8% Other: 3.9% Total CPU: 10.8 seconds ===================================== gnormi= 1.00131699 gnorms= 0.04097972 gnormp= 0.11520663 gnorm= 1.15750333 ecorri= -0.00291476 ecorrs= -0.09852421 ecorrp= -0.44829546 ecorr= -0.59698543 Reference coefficients greater than 0.0500000 ============================================= 222222200002220 0.9574446 22222/\00002222 -0.1320527 222220200002222 -0.1098091 222222/000\2220 0.1051712 222222/00\02220 -0.0882912 222222000/\2220 0.0740280 222222000002222 -0.0679294 222222000022220 -0.0669804 22222/2000\2220 -0.0502083 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 52 6.2 2.2 15.2 15.2 1 1 1 -0.11829821 43 5.2 2.2 15.2 15.2 1 1 1 -0.11568813 39 4.2 3.2 15.2 15.2 1 1 1 -0.10857682 52 6.2 2.2 8.2 8.2 1 1 1 -0.10325791 55 6.2 4.2 15.2 15.2 1 1 1 0.10234817 43 5.2 2.2 8.2 8.2 1 1 1 -0.10049418 52 6.2 2.2 8.2 15.2 1 1 1 -0.09989584 43 5.2 2.2 8.2 15.2 1 1 1 -0.09753670 39 4.2 3.2 8.2 8.2 1 1 1 -0.09401679 39 4.2 3.2 8.2 15.2 1 1 1 -0.09104812 55 6.2 4.2 8.2 8.2 1 1 1 0.08899267 52 6.2 2.2 3.4 3.4 1 1 1 -0.08895528 52 6.2 2.2 17.1 17.1 1 1 1 -0.08761742 43 5.2 2.2 3.4 3.4 1 1 1 -0.08738909 43 5.2 2.2 17.1 17.1 1 1 1 -0.08622419 55 6.2 4.2 8.2 15.2 1 1 1 0.08599560 52 6.2 2.2 11.2 11.2 1 1 1 -0.08560458 43 5.2 2.2 11.2 11.2 1 1 1 -0.08345296 39 4.2 3.2 3.4 3.4 1 1 1 -0.07777956 39 4.2 3.2 17.1 17.1 1 1 1 -0.07772812 39 4.2 3.2 11.2 11.2 1 1 1 -0.07766370 52 6.2 2.2 20.2 20.2 1 1 1 -0.07741129 52 6.2 2.2 11.2 15.2 1 1 1 0.07686919 43 5.2 2.2 20.2 20.2 1 1 1 -0.07537585 39 4.2 3.2 20.2 20.2 1 1 1 -0.07433853 43 5.2 2.2 11.2 15.2 1 1 1 0.07401359 29 2.2 2.2 15.2 15.2 1 1 1 -0.07388753 55 6.2 4.2 3.4 3.4 1 1 1 0.07374974 55 6.2 4.2 17.1 17.1 1 1 1 0.07348203 55 6.2 4.2 11.2 11.2 1 1 1 0.07273649 52 6.2 2.2 8.2 11.2 1 1 1 0.07053744 55 6.2 4.2 20.2 20.2 1 1 1 0.06974929 43 5.2 2.2 8.2 11.2 1 1 1 0.06759278 52 6.2 2.2 3.4 7.4 1 1 1 0.06587446 43 5.2 2.2 3.4 7.4 1 1 1 0.06482328 52 6.2 2.2 29.1 29.1 1 1 1 -0.06482185 29 2.2 2.2 8.2 8.2 1 1 1 -0.06425455 43 5.2 2.2 29.1 29.1 1 1 1 -0.06280862 52 6.2 2.2 17.1 29.1 1 1 1 -0.06257051 29 2.2 2.2 8.2 15.2 1 1 1 -0.06174655 43 5.2 2.2 17.1 29.1 1 1 1 -0.06134964 39 4.2 3.2 11.2 15.2 1 1 1 0.06123463 39 4.2 3.2 13.2 13.2 1 1 1 -0.06080880 39 4.2 3.2 29.1 29.1 1 1 1 -0.05962723 52 6.2 2.2 13.2 15.2 1 1 1 -0.05951520 43 5.2 2.2 13.2 15.2 1 1 1 -0.05865405 52 6.2 2.2 31.1 31.1 1 1 1 -0.05836714 55 6.2 4.2 11.2 15.2 1 1 1 -0.05800676 43 5.2 2.2 31.1 31.1 1 1 1 -0.05763761 32 3.2 2.2 15.2 15.2 1 1 1 0.05757157 52 6.2 2.2 11.2 13.2 1 1 1 0.05742879 43 5.2 2.2 11.2 13.2 1 1 1 0.05717392 52 6.2 2.2 3.4 6.4 1 1 1 -0.05684578 52 6.2 2.2 17.1 24.1 1 1 1 -0.05642800 55 6.2 4.2 13.2 13.2 1 1 1 0.05638603 39 4.2 3.2 3.4 7.4 1 1 1 0.05625740 52 6.2 2.2 27.1 27.1 1 1 1 -0.05623014 39 4.2 3.2 31.1 31.1 1 1 1 -0.05612783 52 6.2 2.2 8.2 13.2 1 1 1 -0.05610510 55 6.2 4.2 29.1 29.1 1 1 1 0.05597064 43 5.2 2.2 8.2 13.2 1 1 1 -0.05543239 43 5.2 2.2 3.4 6.4 1 1 1 -0.05523419 43 5.2 2.2 17.1 24.1 1 1 1 -0.05521731 43 5.2 2.2 27.1 27.1 1 1 1 -0.05514206 29 2.2 2.2 13.2 13.2 1 1 1 -0.05510032 39 4.2 3.2 8.2 11.2 1 1 1 0.05508529 52 6.2 2.2 20.1 20.1 1 1 1 -0.05479573 52 6.2 2.2 7.4 7.4 1 1 1 -0.05477410 52 6.2 2.2 17.1 19.1 1 1 1 -0.05475718 39 4.2 3.2 17.1 29.1 1 1 1 -0.05452839 43 5.2 2.2 17.1 19.1 1 1 1 -0.05397105 43 5.2 2.2 20.1 20.1 1 1 1 -0.05370787 29 2.2 2.2 20.2 20.2 1 1 1 -0.05354890 43 5.2 2.2 7.4 7.4 1 1 1 -0.05342633 55 6.2 4.2 3.4 7.4 1 1 1 -0.05338239 55 6.2 4.2 31.1 31.1 1 1 1 0.05284380 52 6.2 2.2 28.1 28.1 1 1 1 -0.05266086 55 6.2 4.2 8.2 11.2 1 1 1 -0.05231373 55 6.2 4.2 17.1 29.1 1 1 1 0.05151194 52 6.2 2.2 17.1 27.1 1 1 1 -0.05151163 39 4.2 3.2 28.1 28.1 1 1 1 -0.05138801 52 6.2 2.2 17.1 31.1 1 1 1 0.05132922 52 6.2 2.2 12.4 12.4 1 1 1 -0.05132067 43 5.2 2.2 17.1 27.1 1 1 1 -0.05078566 43 5.2 2.2 28.1 28.1 1 1 1 -0.05077354 39 4.2 3.2 11.2 13.2 1 1 1 0.05062965 39 4.2 3.2 20.1 20.1 1 1 1 -0.05030767 32 3.2 2.2 8.2 8.2 1 1 1 0.05019788 43 5.2 2.2 12.4 12.4 1 1 1 -0.05012065 39 4.2 3.2 27.1 27.1 1 1 1 -0.05006087 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 0.00131699 -0.00291476 0.59065484 Singles 0.04097972 -0.09852421 -0.21398521 Pairs 0.11520663 -0.44829546 -0.97365507 Total 1.15750333 -0.54973443 -0.59698543 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.75377526 Nuclear energy 96.06069849 Kinetic energy 154.12989537 One electron energy -396.29258051 Two electron energy 145.88112133 Virial quotient -1.00143298 Correlation energy -0.59698543 !RSPT2 STATE 1.1 Energy -154.350760696505 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72463791 Dipole moment /Debye 0.00000000 0.00000000 -1.84172522 !RSPT expec <1.1|H|1.1> -154.289206607623 Correlation energy -0.61976356 !RSPT3 STATE 1.1 Energy -154.373538819107 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 293.81 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02 REAL TIME * 302.53 SEC DISK USED * 3.12 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -153.55633818 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1888D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -10.45017081 Zeroth-order total energy: -90.92180138 First-order energy: -62.63453680 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.03997957 -0.01199387 -153.56833205 -0.01199387 -0.50981248 0.40D-01 0.10D+00 2.59 2 1 2 1.14710327 -0.56302960 -154.11936777 -0.55103572 -0.00078702 0.50D-04 0.89D-04 3.98 3 1 2 1.14984263 -0.56424294 -154.12058111 -0.00121334 -0.00021732 0.60D-06 0.18D-06 5.37 4 1 2 1.14994223 -0.56427464 -154.12061281 -0.00003170 -0.00000690 0.29D-08 0.39D-08 6.74 5 1 2 1.14994620 -0.56427585 -154.12061402 -0.00000121 -0.00000131 0.79D-10 0.25D-10 8.12 6 1 2 1.14994654 -0.56427594 -154.12061412 -0.00000010 -0.00000008 0.67D-12 0.99D-12 9.50 Energies without level shift correction: 6 1 2 1.14994654 -0.51929198 -154.07563016 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00451459 0.00202909 Space S -0.09842725 0.04063233 Space P -0.41635014 0.10728513 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.6% S 15.4% 7.4% P 0.2% 46.1% 2.3% Initialization: 2.0% Other: 3.1% Total CPU: 9.5 seconds ===================================== gnormi= 1.00202909 gnorms= 0.04063233 gnormp= 0.10728513 gnorm= 1.14994654 ecorri= -0.00451459 ecorrs= -0.09842725 ecorrp= -0.41635014 ecorr= -0.56427594 Reference coefficients greater than 0.0500000 ============================================= 222222/\0002220 0.9564503 222222/00\02220 0.1557141 222220/\0002222 -0.0997858 222222/0\002220 0.0755309 2222220/00\2220 -0.0722628 22222/0\0002222 -0.0652370 222222/000\2220 0.0640076 2222220/0\02220 0.0569147 22222//\00\2220 0.0565209 22222/\/00\2220 0.0553003 2222220/\002220 0.0516421 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 67 1.4 1.4 3.4 3.4 1 1 1 0.26334443 26 1.2 1.2 3.4 3.4 1 1 1 0.23465662 67 1.4 1.4 17.1 17.1 1 1 1 0.19906179 27 2.2 1.2 3.4 3.4 1 1 1 -0.18474075 26 1.2 1.2 17.1 17.1 1 1 1 0.17651312 67 1.4 1.4 2.4 3.4 1 1 1 0.16432515 67 1.4 1.4 12.1 17.1 1 1 1 -0.16337710 26 1.2 1.2 2.4 3.4 1 1 1 0.14698165 26 1.2 1.2 12.1 17.1 1 1 1 -0.14453719 27 2.2 1.2 17.1 17.1 1 1 1 -0.13973952 67 1.4 1.4 9.1 17.1 1 1 1 0.13415701 67 1.4 1.4 17.1 19.1 1 1 1 0.13004184 67 1.4 1.4 9.1 19.1 1 1 1 0.12791190 67 1.4 1.4 14.1 14.1 1 1 1 0.12527597 67 1.4 1.4 9.1 14.1 1 1 1 0.12470523 67 1.4 1.4 12.1 19.1 1 1 1 -0.12351049 67 1.4 1.4 12.1 14.1 1 1 1 -0.12055129 67 1.4 1.4 14.1 17.1 1 1 1 0.12048436 26 1.2 1.2 9.1 17.1 1 1 1 0.11923424 67 1.4 1.4 10.1 14.1 1 1 1 -0.11736211 26 1.2 1.2 17.1 19.1 1 1 1 0.11560462 67 1.4 1.4 10.1 19.1 1 1 1 -0.11503072 27 2.2 1.2 2.4 3.4 1 1 1 -0.11462067 26 1.2 1.2 9.1 19.1 1 1 1 0.11422740 27 2.2 1.2 12.1 17.1 1 1 1 0.11376815 26 1.2 1.2 14.1 14.1 1 1 1 0.11155727 26 1.2 1.2 9.1 14.1 1 1 1 0.11099758 67 1.4 1.4 12.1 29.1 1 1 1 -0.11093393 40 4.2 4.2 3.4 3.4 1 1 1 0.11018278 26 1.2 1.2 12.1 19.1 1 1 1 -0.10979236 67 1.4 1.4 19.1 19.1 1 1 1 0.10818973 67 1.4 1.4 3.4 7.4 1 1 1 -0.10777020 26 1.2 1.2 14.1 17.1 1 1 1 0.10728013 67 1.4 1.4 13.1 19.1 1 1 1 0.10717836 26 1.2 1.2 12.1 14.1 1 1 1 -0.10691877 26 1.2 1.2 10.1 14.1 1 1 1 -0.10479455 67 1.4 1.4 10.1 17.1 1 1 1 -0.10309780 67 1.4 1.4 14.1 19.1 1 1 1 0.10303069 67 1.4 1.4 13.1 17.1 1 1 1 0.10282990 26 1.2 1.2 10.1 19.1 1 1 1 -0.10266527 26 1.2 1.2 12.1 29.1 1 1 1 -0.09905407 36 4.2 2.2 3.4 3.4 1 1 1 -0.09812419 67 1.4 1.4 13.1 14.1 1 1 1 0.09783137 67 1.4 1.4 9.1 29.1 1 1 1 0.09705098 67 1.4 1.4 17.1 24.1 1 1 1 0.09703576 67 1.4 1.4 12.1 20.1 1 1 1 0.09609243 26 1.2 1.2 19.1 19.1 1 1 1 0.09601938 26 1.2 1.2 3.4 7.4 1 1 1 -0.09586199 26 1.2 1.2 13.1 19.1 1 1 1 0.09547594 27 2.2 1.2 9.1 17.1 1 1 1 -0.09341266 26 1.2 1.2 14.1 19.1 1 1 1 0.09185451 26 1.2 1.2 10.1 17.1 1 1 1 -0.09183418 26 1.2 1.2 13.1 17.1 1 1 1 0.09159551 27 2.2 1.2 17.1 19.1 1 1 1 -0.09133641 67 1.4 1.4 12.1 18.1 1 1 1 -0.09014282 67 1.4 1.4 17.1 29.1 1 1 1 0.08967825 27 2.2 1.2 9.1 19.1 1 1 1 -0.08929971 67 1.4 1.4 11.1 17.1 1 1 1 0.08891346 67 1.4 1.4 9.1 18.1 1 1 1 0.08879361 67 1.4 1.4 12.1 24.1 1 1 1 -0.08856054 67 1.4 1.4 10.1 10.1 1 1 1 0.08811835 27 2.2 1.2 14.1 14.1 1 1 1 -0.08761679 26 1.2 1.2 13.1 14.1 1 1 1 0.08742019 67 1.4 1.4 17.1 22.1 1 1 1 0.08709742 27 2.2 1.2 9.1 14.1 1 1 1 -0.08690710 26 1.2 1.2 9.1 29.1 1 1 1 0.08683637 26 1.2 1.2 17.1 24.1 1 1 1 0.08651517 27 2.2 1.2 12.1 19.1 1 1 1 0.08601955 67 1.4 1.4 9.1 13.1 1 1 1 0.08584600 67 1.4 1.4 9.1 20.1 1 1 1 -0.08522606 67 1.4 1.4 14.1 18.1 1 1 1 0.08498386 67 1.4 1.4 12.1 13.1 1 1 1 -0.08479288 26 1.2 1.2 12.1 20.1 1 1 1 0.08471891 27 2.2 1.2 14.1 17.1 1 1 1 -0.08407768 27 2.2 1.2 12.1 14.1 1 1 1 0.08402370 67 1.4 1.4 3.4 4.4 1 1 1 0.08376429 67 1.4 1.4 10.1 13.1 1 1 1 -0.08314403 26 1.2 1.2 12.1 18.1 1 1 1 -0.08312473 67 1.4 1.4 9.1 10.1 1 1 1 -0.08272056 67 1.4 1.4 17.1 18.1 1 1 1 0.08259956 67 1.4 1.4 2.4 7.4 1 1 1 -0.08233737 67 1.4 1.4 10.1 12.1 1 1 1 0.08198262 27 2.2 1.2 10.1 14.1 1 1 1 0.08191974 40 4.2 4.2 17.1 17.1 1 1 1 0.08189361 54 6.2 4.2 3.4 3.4 1 1 1 -0.08166361 67 1.4 1.4 13.1 13.1 1 1 1 0.08151777 67 1.4 1.4 12.1 12.1 1 1 1 0.08110014 26 1.2 1.2 9.1 18.1 1 1 1 0.08085302 27 2.2 1.2 10.1 19.1 1 1 1 0.08009398 67 1.4 1.4 11.1 14.1 1 1 1 0.07935386 26 1.2 1.2 12.1 24.1 1 1 1 -0.07931381 26 1.2 1.2 17.1 29.1 1 1 1 0.07910283 26 1.2 1.2 11.1 17.1 1 1 1 0.07881357 26 1.2 1.2 10.1 10.1 1 1 1 0.07872130 27 2.2 1.2 12.1 29.1 1 1 1 0.07805895 67 1.4 1.4 19.1 22.1 1 1 1 0.07760226 26 1.2 1.2 17.1 22.1 1 1 1 0.07757743 67 1.4 1.4 9.1 24.1 1 1 1 0.07746169 67 1.4 1.4 2.4 6.4 1 1 1 0.07727525 67 1.4 1.4 17.1 30.1 1 1 1 -0.07688565 67 1.4 1.4 18.1 19.1 1 1 1 0.07685010 26 1.2 1.2 9.1 13.1 1 1 1 0.07683671 26 1.2 1.2 14.1 18.1 1 1 1 0.07654584 27 2.2 1.2 3.4 7.4 1 1 1 0.07645436 27 2.2 1.2 19.1 19.1 1 1 1 -0.07566287 26 1.2 1.2 9.1 20.1 1 1 1 -0.07555502 26 1.2 1.2 12.1 13.1 1 1 1 -0.07549019 26 1.2 1.2 3.4 4.4 1 1 1 0.07513182 26 1.2 1.2 17.1 18.1 1 1 1 0.07452489 27 2.2 1.2 13.1 19.1 1 1 1 -0.07451490 26 1.2 1.2 10.1 13.1 1 1 1 -0.07425946 67 1.4 1.4 10.1 18.1 1 1 1 -0.07398126 67 1.4 1.4 3.4 8.4 1 1 1 -0.07395047 26 1.2 1.2 9.1 10.1 1 1 1 -0.07380391 36 4.2 2.2 17.1 17.1 1 1 1 -0.07346942 26 1.2 1.2 2.4 7.4 1 1 1 -0.07346895 67 1.4 1.4 11.2 12.2 1 1 1 -0.07297151 26 1.2 1.2 10.1 12.1 1 1 1 0.07277234 26 1.2 1.2 13.1 13.1 1 1 1 0.07263912 27 2.2 1.2 14.1 19.1 1 1 1 -0.07218624 27 2.2 1.2 10.1 17.1 1 1 1 0.07171337 27 2.2 1.2 13.1 17.1 1 1 1 -0.07167801 26 1.2 1.2 11.1 14.1 1 1 1 0.07076703 67 1.4 1.4 14.1 22.1 1 1 1 0.07073761 67 1.4 1.4 15.1 17.1 1 1 1 0.06976204 40 4.2 4.2 2.4 3.4 1 1 1 0.06969354 26 1.2 1.2 17.1 30.1 1 1 1 -0.06953054 26 1.2 1.2 2.4 6.4 1 1 1 0.06952131 67 1.4 1.4 3.4 6.4 1 1 1 0.06940959 26 1.2 1.2 19.1 22.1 1 1 1 0.06934547 26 1.2 1.2 9.1 24.1 1 1 1 0.06929265 67 1.4 1.4 19.1 30.1 1 1 1 -0.06923398 26 1.2 1.2 18.1 19.1 1 1 1 0.06913974 67 1.4 1.4 17.1 20.1 1 1 1 -0.06894188 27 2.2 1.2 17.1 24.1 1 1 1 -0.06890424 26 1.2 1.2 12.1 12.1 1 1 1 0.06872628 27 2.2 1.2 13.1 14.1 1 1 1 -0.06838127 67 1.4 1.4 19.1 28.1 1 1 1 0.06835911 27 2.2 1.2 9.1 29.1 1 1 1 -0.06794551 67 1.4 1.4 9.1 23.1 1 1 1 0.06771439 67 1.4 1.4 9.1 12.1 1 1 1 -0.06746984 67 1.4 1.4 11.1 12.1 1 1 1 -0.06741769 27 2.2 1.2 12.1 20.1 1 1 1 -0.06696955 26 1.2 1.2 3.4 8.4 1 1 1 -0.06694917 26 1.2 1.2 11.2 12.2 1 1 1 -0.06673874 26 1.2 1.2 10.1 18.1 1 1 1 -0.06653664 67 1.4 1.4 10.1 22.1 1 1 1 -0.06600458 67 1.4 1.4 11.2 11.2 1 1 1 0.06599345 67 1.4 1.4 9.1 30.1 1 1 1 -0.06565998 67 1.4 1.4 16.1 28.1 1 1 1 0.06550003 67 1.4 1.4 10.1 30.1 1 1 1 0.06535127 67 1.4 1.4 13.1 18.1 1 1 1 0.06511609 67 1.4 1.4 11.1 19.1 1 1 1 0.06503905 67 1.4 1.4 13.1 30.1 1 1 1 -0.06469922 67 1.4 1.4 9.1 22.1 1 1 1 0.06468672 67 1.4 1.4 14.1 15.1 1 1 1 0.06466545 67 1.4 1.4 15.1 19.1 1 1 1 0.06437583 67 1.4 1.4 11.1 20.1 1 1 1 -0.06436145 27 2.2 1.2 12.1 18.1 1 1 1 0.06432732 27 2.2 1.2 17.1 29.1 1 1 1 -0.06372994 67 1.4 1.4 13.1 22.1 1 1 1 0.06341018 26 1.2 1.2 14.1 22.1 1 1 1 0.06335803 67 1.4 1.4 10.1 29.1 1 1 1 -0.06285270 27 2.2 1.2 12.1 24.1 1 1 1 0.06255849 40 4.2 4.2 12.1 17.1 1 1 1 -0.06243922 67 1.4 1.4 10.1 24.1 1 1 1 -0.06240477 36 4.2 2.2 2.4 3.4 1 1 1 -0.06232108 27 2.2 1.2 9.1 18.1 1 1 1 -0.06215373 26 1.2 1.2 19.1 30.1 1 1 1 -0.06200626 27 2.2 1.2 11.1 17.1 1 1 1 -0.06196058 67 1.4 1.4 10.2 10.2 1 1 1 0.06170763 26 1.2 1.2 19.1 28.1 1 1 1 0.06154273 27 2.2 1.2 10.1 10.1 1 1 1 -0.06139359 26 1.2 1.2 15.1 17.1 1 1 1 0.06132193 27 2.2 1.2 17.1 22.1 1 1 1 -0.06128775 26 1.2 1.2 3.4 6.4 1 1 1 0.06114853 67 1.4 1.4 17.1 31.1 1 1 1 -0.06113227 54 6.2 4.2 17.1 17.1 1 1 1 -0.06090771 26 1.2 1.2 17.1 20.1 1 1 1 -0.06075845 67 1.4 1.4 9.1 9.1 1 1 1 0.06069094 67 1.4 1.4 28.1 30.1 1 1 1 -0.06057605 67 1.4 1.4 12.1 22.1 1 1 1 -0.06041144 67 1.4 1.4 16.1 19.1 1 1 1 0.06034108 67 1.4 1.4 12.1 30.1 1 1 1 0.06025261 27 2.2 1.2 9.1 13.1 1 1 1 -0.05990574 27 2.2 1.2 14.1 18.1 1 1 1 -0.05954222 26 1.2 1.2 9.1 30.1 1 1 1 -0.05950324 27 2.2 1.2 9.1 20.1 1 1 1 0.05945858 26 1.2 1.2 11.1 12.1 1 1 1 -0.05945205 67 1.4 1.4 10.1 23.1 1 1 1 -0.05944757 67 1.4 1.4 11.2 20.2 1 1 1 -0.05940033 67 1.4 1.4 14.1 29.1 1 1 1 0.05939948 26 1.2 1.2 9.1 23.1 1 1 1 0.05934813 67 1.4 1.4 18.1 22.1 1 1 1 0.05931436 26 1.2 1.2 16.1 28.1 1 1 1 0.05928310 67 1.4 1.4 13.1 24.1 1 1 1 0.05910119 26 1.2 1.2 10.1 22.1 1 1 1 -0.05907092 67 1.4 1.4 14.1 30.1 1 1 1 -0.05897763 67 1.4 1.4 22.1 22.1 1 1 1 0.05893791 27 2.2 1.2 12.1 13.1 1 1 1 0.05889281 26 1.2 1.2 10.1 30.1 1 1 1 0.05874544 67 1.4 1.4 12.1 23.1 1 1 1 -0.05866514 27 2.2 1.2 3.4 4.4 1 1 1 -0.05862162 26 1.2 1.2 13.1 18.1 1 1 1 0.05847921 27 2.2 1.2 17.1 18.1 1 1 1 -0.05828275 26 1.2 1.2 9.1 12.1 1 1 1 -0.05827305 26 1.2 1.2 13.1 30.1 1 1 1 -0.05808834 27 2.2 1.2 10.1 13.1 1 1 1 0.05787488 26 1.2 1.2 11.1 19.1 1 1 1 0.05786513 26 1.2 1.2 9.1 22.1 1 1 1 0.05767423 27 2.2 1.2 9.1 10.1 1 1 1 0.05766035 27 2.2 1.2 2.4 7.4 1 1 1 0.05753010 67 1.4 1.4 10.1 20.1 1 1 1 0.05747313 26 1.2 1.2 11.1 20.1 1 1 1 -0.05741593 26 1.2 1.2 14.1 15.1 1 1 1 0.05724123 26 1.2 1.2 15.1 19.1 1 1 1 0.05721433 27 2.2 1.2 10.1 12.1 1 1 1 -0.05700660 67 1.4 1.4 8.2 14.2 1 1 1 0.05676561 26 1.2 1.2 13.1 22.1 1 1 1 0.05670863 27 2.2 1.2 13.1 13.1 1 1 1 -0.05658497 26 1.2 1.2 11.2 11.2 1 1 1 0.05650326 67 1.4 1.4 5.4 5.4 1 1 1 0.05644438 67 1.4 1.4 22.1 30.1 1 1 1 -0.05634769 36 4.2 2.2 12.1 17.1 1 1 1 0.05603723 26 1.2 1.2 10.1 29.1 1 1 1 -0.05593849 26 1.2 1.2 10.1 24.1 1 1 1 -0.05591404 67 1.4 1.4 22.1 24.1 1 1 1 0.05565067 27 2.2 1.2 12.1 12.1 1 1 1 -0.05554198 67 1.4 1.4 10.1 15.1 1 1 1 -0.05549786 27 2.2 1.2 11.1 14.1 1 1 1 -0.05537880 26 1.2 1.2 12.1 30.1 1 1 1 0.05537748 67 1.4 1.4 9.1 11.1 1 1 1 0.05533241 40 4.2 4.2 17.1 19.1 1 1 1 0.05530135 26 1.2 1.2 17.1 31.1 1 1 1 -0.05514101 26 1.2 1.2 28.1 30.1 1 1 1 -0.05509681 67 1.4 1.4 14.1 24.1 1 1 1 0.05498482 27 2.2 1.2 17.1 30.1 1 1 1 0.05494036 67 1.4 1.4 13.1 15.1 1 1 1 0.05449401 67 1.4 1.4 11.1 24.1 1 1 1 0.05448042 26 1.2 1.2 16.1 19.1 1 1 1 0.05442565 27 2.2 1.2 18.1 19.1 1 1 1 -0.05428478 27 2.2 1.2 2.4 6.4 1 1 1 -0.05412440 27 2.2 1.2 19.1 22.1 1 1 1 -0.05406805 27 2.2 1.2 9.1 24.1 1 1 1 -0.05406703 40 4.2 4.2 12.1 18.1 1 1 1 -0.05366867 40 4.2 4.2 9.1 19.1 1 1 1 0.05364803 26 1.2 1.2 10.2 10.2 1 1 1 0.05364007 26 1.2 1.2 12.1 22.1 1 1 1 -0.05348961 26 1.2 1.2 18.1 22.1 1 1 1 0.05338903 26 1.2 1.2 9.1 9.1 1 1 1 0.05307565 26 1.2 1.2 13.1 24.1 1 1 1 0.05295683 26 1.2 1.2 14.1 30.1 1 1 1 -0.05292133 26 1.2 1.2 14.1 29.1 1 1 1 0.05287062 26 1.2 1.2 11.2 20.2 1 1 1 -0.05286424 26 1.2 1.2 10.1 23.1 1 1 1 -0.05267454 67 1.4 1.4 19.1 24.1 1 1 1 0.05260495 26 1.2 1.2 22.1 22.1 1 1 1 0.05210092 40 4.2 4.2 9.1 17.1 1 1 1 0.05205801 67 1.4 1.4 11.1 29.1 1 1 1 0.05199689 40 4.2 4.2 12.1 19.1 1 1 1 -0.05196583 40 4.2 4.2 14.1 14.1 1 1 1 0.05189328 27 2.2 1.2 10.1 18.1 1 1 1 0.05174234 67 1.4 1.4 14.2 15.2 1 1 1 0.05158600 27 2.2 1.2 11.2 12.2 1 1 1 0.05155636 67 1.4 1.4 13.1 29.1 1 1 1 0.05146168 27 2.2 1.2 3.4 8.4 1 1 1 0.05143620 26 1.2 1.2 8.2 14.2 1 1 1 0.05136884 26 1.2 1.2 10.1 20.1 1 1 1 0.05101911 54 6.2 4.2 2.4 3.4 1 1 1 -0.05098851 67 1.4 1.4 15.1 29.1 1 1 1 0.05084303 26 1.2 1.2 22.1 30.1 1 1 1 -0.05082598 40 4.2 4.2 12.1 29.1 1 1 1 -0.05077416 67 1.4 1.4 7.4 7.4 1 1 1 0.05058308 26 1.2 1.2 12.1 23.1 1 1 1 -0.05042979 67 1.4 1.4 14.1 20.1 1 1 1 -0.05031483 26 1.2 1.2 22.1 24.1 1 1 1 0.05004796 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00202909 -0.00451459 0.55446457 Singles 0.04063233 -0.09842724 -0.21390712 Pairs 0.10728513 -0.41635012 -0.90483340 Total 1.14994654 -0.51929195 -0.56427594 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.55633818 Nuclear energy 96.06069849 Kinetic energy 153.67828974 One electron energy -392.51108997 Two electron energy 142.32977737 Virial quotient -1.00287825 Correlation energy -0.56427594 !RSPT2 STATE 2.1 Energy -154.120614120521 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.04506991 Dipole moment /Debye 0.00000000 0.00000000 0.11454877 !RSPT expec <2.1|H|2.1> -154.069839868370 Correlation energy -0.59049950 !RSPT3 STATE 2.1 Energy -154.146837680222 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 337.25 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90 0.02 REAL TIME * 346.54 SEC DISK USED * 3.12 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -153.51113403 2 -153.55633818 1 -153.75377526 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -10.64356720 Zeroth-order total energy: -91.11519777 First-order energy: -62.39593626 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.04047040 -0.01214112 -153.52327515 -0.01214112 -0.50844196 0.40D-01 0.10D+00 3.71 2 1 3 1.14624257 -0.56180106 -154.07293509 -0.54965994 -0.00079696 0.59D-04 0.93D-04 5.11 3 1 3 1.14924917 -0.56312794 -154.07426196 -0.00132688 -0.00021874 0.57D-06 0.19D-06 6.49 4 1 3 1.14936814 -0.56316547 -154.07429950 -0.00003754 -0.00000642 0.25D-08 0.30D-08 7.87 5 1 3 1.14937267 -0.56316685 -154.07430088 -0.00000138 -0.00000126 0.44D-10 0.18D-10 9.25 6 1 3 1.14937303 -0.56316695 -154.07430098 -0.00000010 -0.00000007 0.40D-12 0.35D-12 10.61 7 1 3 1.14937305 -0.56316696 -154.07430099 -0.00000001 -0.00000001 0.79D-14 0.38D-14 11.99 Energies without level shift correction: 7 1 3 1.14937305 -0.51835505 -154.02948907 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00448665 0.00202904 Space S -0.09888686 0.04110230 Space P -0.41498153 0.10624171 ===================================== Analysis of CPU times by interactions ===================================== I S P I 27.9% S 14.3% 6.9% P 0.2% 43.9% 2.1% Initialization: 1.7% Other: 3.1% Total CPU: 12.0 seconds ===================================== gnormi= 1.00202904 gnorms= 0.04110230 gnormp= 0.10624171 gnorm= 1.14937305 ecorri= -0.00448665 ecorrs= -0.09888686 ecorrp= -0.41498153 ecorr= -0.56316696 Reference coefficients greater than 0.0500000 ============================================= 222222/0\002220 0.9610532 222222/00\02220 -0.1093403 222220/0\002222 -0.1037876 22222/00\002222 -0.0742091 222222/000\2220 0.0660316 222222002002220 0.0653001 222222/\0002220 -0.0614553 22222/\00002222 -0.0558486 22222/20\002220 0.0553560 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 67 1.4 1.4 3.4 3.4 1 1 1 -0.05995464 37 4.2 2.2 3.4 3.4 1 1 1 -0.05621414 26 1.2 1.2 3.4 3.4 1 1 1 -0.05102311 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00202904 -0.00448665 0.55341791 Singles 0.04110230 -0.09888686 -0.21487131 Pairs 0.10624171 -0.41498152 -0.90171356 Total 1.14937305 -0.51835503 -0.56316696 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.51113403 Nuclear energy 96.06069849 Kinetic energy 153.74239235 One electron energy -392.12969495 Two electron energy 141.99469548 Virial quotient -1.00215886 Correlation energy -0.56316696 !RSPT2 STATE 3.1 Energy -154.074300987711 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.39407016 Dipole moment /Debye 0.00000000 0.00000000 -3.54314084 !RSPT expec <3.1|H|3.1> -154.023932299252 Correlation energy -0.58939652 !RSPT3 STATE 3.1 Energy -154.100530542137 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 383.18 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94 12.90 REAL TIME * 393.07 SEC DISK USED * 3.12 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -153.47338937 2 -153.55633818 3 -153.51113403 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.4166D-06 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2113D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-06 Number of N-2 electron functions: 221 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1825482 Total number of contracted configurations: 3728582 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -10.66737865 Zeroth-order total energy: -91.13900922 First-order energy: -62.33438015 Diagonal Coupling coefficients finished. Storage: 4314267 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463864 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 4 1.04024400 -0.01207320 -153.48546257 -0.01207320 -0.50749875 0.40D-01 0.10D+00 4.82 2 1 4 1.14573518 -0.56125872 -154.03464809 -0.54918552 -0.00089941 0.57D-04 0.95D-04 6.21 3 1 4 1.14898329 -0.56266299 -154.03605236 -0.00140427 -0.00021269 0.57D-06 0.20D-06 7.59 4 1 4 1.14911076 -0.56270309 -154.03609246 -0.00004010 -0.00000733 0.28D-08 0.30D-08 8.98 5 1 4 1.14911596 -0.56270467 -154.03609403 -0.00000158 -0.00000125 0.47D-10 0.21D-10 10.35 6 1 4 1.14911635 -0.56270478 -154.03609415 -0.00000011 -0.00000008 0.46D-12 0.37D-12 11.72 7 1 4 1.14911638 -0.56270478 -154.03609415 -0.00000001 -0.00000001 0.83D-14 0.44D-14 13.10 Energies without level shift correction: 7 1 4 1.14911638 -0.51796987 -153.99135924 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00451571 0.00201011 Space S -0.09928489 0.04096744 Space P -0.41416927 0.10613882 ===================================== Analysis of CPU times by interactions ===================================== I S P I 34.0% S 13.3% 6.2% P 0.2% 40.2% 1.8% Initialization: 1.6% Other: 2.7% Total CPU: 13.1 seconds ===================================== gnormi= 1.00201011 gnorms= 0.04096744 gnormp= 0.10613882 gnorm= 1.14911638 ecorri= -0.00451571 ecorrs= -0.09928489 ecorrp= -0.41416927 ecorr= -0.56270478 Reference coefficients greater than 0.0500000 ============================================= 222222/00\02220 0.8732141 222222/000\2220 0.3971799 222222/\0002220 -0.1714024 222220/00\02222 -0.0967644 22222/000\02222 -0.0662079 222222/0\002220 0.0606112 22222/200\02220 0.0591178 222222000202220 0.0556673 22222/\00202220 -0.0523971 22222200/\02220 0.0514455 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 5.2 2.2 17.1 20.1 1 1 1 0.08382461 44 5.2 2.2 17.1 17.1 1 1 1 -0.07327784 44 5.2 2.2 14.1 17.1 1 1 1 -0.06619495 44 5.2 2.2 3.4 5.4 1 1 1 -0.06618341 44 5.2 2.2 12.1 17.1 1 1 1 0.06156666 44 5.2 2.2 20.1 20.1 1 1 1 -0.05869307 44 5.2 2.2 12.1 20.1 1 1 1 -0.05589910 44 5.2 2.2 17.1 29.1 1 1 1 -0.05418909 44 5.2 2.2 12.1 14.1 1 1 1 0.05395557 44 5.2 2.2 11.1 17.1 1 1 1 -0.05177496 44 5.2 2.2 20.1 29.1 1 1 1 0.05024323 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00201011 -0.00451571 0.55289335 Singles 0.04096744 -0.09928489 -0.21571943 Pairs 0.10613882 -0.41416926 -0.89987870 Total 1.14911638 -0.51796986 -0.56270478 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.47338937 Nuclear energy 96.06069849 Kinetic energy 153.72511164 One electron energy -392.07782464 Two electron energy 141.98103200 Virial quotient -1.00202298 Correlation energy -0.56270478 !RSPT2 STATE 4.1 Energy -154.036094153813 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -0.35611529 Dipole moment /Debye 0.00000000 0.00000000 -0.90509551 !RSPT expec <4.1|H|4.1> -153.986063234399 Correlation energy -0.58912194 !RSPT3 STATE 4.1 Energy -154.062511305251 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI CPU TIMES * 430.22 47.04 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19 2.94 REAL TIME * 440.70 SEC DISK USED * 3.12 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: 5 Number of reference states: 1 Roots: 5 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 111 conf 126 CSFs N elec internal: 15141 conf 38220 CSFs N-1 el internal: 10941 conf 40992 CSFs N-2 el internal: 4640 conf 21645 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: 7 ( 0 6 0 1 ) Number of external orbitals: 257 ( 92 46 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 5 -153.41694589 2 -153.55633818 3 -153.51113403 4 -153.47338937 1 -153.75377526 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1607D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-06 Number of N-2 electron functions: 220 Number of N-1 electron functions: 40992 Number of internal configurations: 17388 Number of singly external configurations: 1885712 Number of doubly external configurations: 1816103 Total number of contracted configurations: 3719203 Total number of uncontracted configurations: 196989406 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.29D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53232906 Zeroth-order valence energy: -8.45704880 Zeroth-order total energy: -88.92867937 First-order energy: -64.48826651 Diagonal Coupling coefficients finished. Storage: 4314186 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463606 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 5 1.05809193 -0.01742758 -153.43437346 -0.01742758 -0.58284235 0.58D-01 0.12D+00 7.24 2 1 5 1.18095764 -0.62867257 -154.04561846 -0.61124499 0.00230256 0.27D-03 0.32D-03 8.60 3 1 5 1.17523597 -0.62813184 -154.04507773 0.00054073 -0.00061343 0.42D-05 0.24D-05 9.97 4 1 5 1.17562600 -0.62825947 -154.04520535 -0.00012763 0.00003958 0.54D-07 0.44D-07 11.32 5 1 5 1.17559985 -0.62825177 -154.04519766 0.00000769 -0.00000655 0.15D-08 0.56D-09 12.68 6 1 5 1.17560290 -0.62825269 -154.04519857 -0.00000091 0.00000060 0.24D-10 0.24D-10 14.03 7 1 5 1.17560265 -0.62825261 -154.04519850 0.00000008 -0.00000010 0.14D-11 0.38D-12 15.38 Energies without level shift correction: 7 1 5 1.17560265 -0.57557182 -153.99251770 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00425332 0.00198987 Space S -0.11820007 0.05508430 Space P -0.45311843 0.11852849 ===================================== Analysis of CPU times by interactions ===================================== I S P I 44.7% S 11.1% 5.3% P 0.1% 33.6% 1.6% Initialization: 1.3% Other: 2.4% Total CPU: 15.4 seconds ===================================== gnormi= 1.00198987 gnorms= 0.05508430 gnormp= 0.11852849 gnorm= 1.17560265 ecorri= -0.00425332 ecorrs= -0.11820007 ecorrp= -0.45311843 ecorr= -0.62825261 Reference coefficients greater than 0.0500000 ============================================= 222222/000\2220 0.8486056 222222/00\02220 -0.3674258 222222200002220 -0.1741227 222222/0\002220 -0.1248254 22222/\00022220 0.1157883 22222/2\0002220 -0.1060678 222220/000\2222 -0.1028383 22222/\00/\2220 -0.0989429 22222/\00002222 -0.0874608 222222000002222 -0.0866093 22222/\/00\2220 0.0762560 222222000022220 -0.0672782 22222200/0\2220 -0.0523842 222220/00\02222 0.0516988 RESULTS FOR STATE 5.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00198987 -0.00425332 0.61896740 Singles 0.05508430 -0.11820007 -0.25803731 Pairs 0.11852849 -0.45311844 -0.98918270 Total 1.17560265 -0.57557183 -0.62825261 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.41694589 Nuclear energy 96.06069849 Kinetic energy 154.25797244 One electron energy -394.84987800 Two electron energy 144.74398102 Virial quotient -0.99862066 Correlation energy -0.62825261 !RSPT2 STATE 5.1 Energy -154.045198497523 Properties without orbital relaxation: !RSPT2 STATE 5.1 Dipole moment 0.00000000 0.00000000 -2.11934737 Dipole moment /Debye 0.00000000 0.00000000 -5.38649089 !RSPT expec <5.1|H|5.1> -153.967102102558 Correlation energy -0.64676513 !RSPT3 STATE 5.1 Energy -154.063711020384 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 947.45 500 700 610 900 950 970 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 12 34.26 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2145 2141 MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 CPU TIMES * 479.37 49.15 47.04 45.93 43.44 44.66 49.19 47.09 45.91 44.78 46.19 REAL TIME * 490.46 SEC DISK USED * 3.12 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.063711020384 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -154.06371102 -154.06251131 -154.10053054 -154.14683768 -154.37353882 -154.06814294 -154.06455798 -154.10247312 ********************************************************************************************************************************** Molpro calculation terminated