Working directory : /state/partition1/1198684/molpro.y7wsnzX05R/ Global scratch directory : /state/partition1/1198684/molpro.y7wsnzX05R/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198684/molpro.y7wsnzX05R/ id : irsamc Nodes nprocs compute-15-0.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,methylenecyclopropene, CASPT3(4,4)/aug-cc-pVTZ S0 and triplet 1B2 calculation memory,2000,m file,2,mcyclo_sa2cas4_avtz_3b2.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,8,3,4,1 closed,8,0,4,0 wf,28,1,0 wf,28,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,3,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,3,2} 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(4,4)/aug-cc-pVTZ S0 and triplet 1B2 calc 64 bit serial version DATE: 08-Feb-22 TIME: 23:17:35 ********************************************************************************************************************************** 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_sa2cas4_avtz_3b2.wfu assigned. Implementation=df Size= 24.80 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 28.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.96011231 _HOMO = 2.20000000 _EHOMO = -0.29702348 _LUMO = 9.10000000 _ELUMO = 0.02648191 _ENERGC = -154.22856375 _ENERGY = -154.22989828 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 96.06069849 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 10-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml _PGROUP = C2v _TIME = 16:16:39 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -1.32091005 -1.32091005 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.11333732 1.11333732 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.47 SEC DISK USED * 36.28 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 0.535128830 2 C 6.00 0.000000000 0.000000000 3.047398240 3 C 6.00 0.000000000 1.250429560 -1.885715610 4 C 6.00 0.000000000 -1.250429560 -1.885715610 5 H 1.00 0.000000000 2.968875310 -2.962702710 6 H 1.00 0.000000000 -2.968875310 -2.962702710 7 H 1.00 0.000000000 1.753350230 4.086083820 8 H 1.00 0.000000000 -1.753350230 4.086083820 Bond lengths in Bohr (Angstrom) 1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770 ( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113) 3-4 2.500859120 3-5 2.028042655 4-6 2.028042655 ( 1.323397654) ( 1.073193956) ( 1.073193956) Bond angles 1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965 1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183 3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 332 NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 ) NUCLEAR REPULSION ENERGY 96.06069849 Eigenvalues of metric 1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03 2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01 3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03 4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1073.480 MB (compressed) written to integral file ( 58.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.77 SEC, REAL TIME: 3.56 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.84 SEC, REAL TIME: 2.34 SEC FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 904.97 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 12.86 12.73 0.02 REAL TIME * 15.30 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 12 ( 8 0 4 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (18 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 9 (10 determinants, 16 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1242 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 186 active/virtual ) Total number of variables: 1270 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 4 4 0 -153.70186408 -153.70186408 0.00000000 0.00000000 0.00000000 0.00000000 0.25E-08 1.33 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.18E-09) Final energy: -153.70186408 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99876 2.1 2.00000 0.00000 3 1 s 0.99862 3.1 2.00000 0.00000 2 1 s 1.00010 4.1 2.00000 0.00000 1 2 s 0.51275 1 4 s -0.37059 3 2 s 0.71896 3 1 py -0.30597 5.1 2.00000 0.00000 1 2 s 0.35725 1 1 pz 0.36928 2 2 s 0.71568 3 2 s -0.31166 7 1 s 0.37645 6.1 2.00000 0.00000 1 2 s 0.39492 3 2 s -0.36226 3 1 pz 0.47678 5 1 s -0.57279 5 3 s 0.32635 7 1 s -0.32319 7.1 2.00000 0.00000 1 2 s -0.29825 1 1 pz -0.35689 2 1 pz 0.52905 3 1 py -0.46521 5 1 s -0.40863 5 3 s 0.27632 7 1 s 0.52428 7 3 s -0.28842 8.1 2.00000 0.00000 1 4 s 0.26780 1 1 pz -0.40968 2 1 pz 0.33294 3 1 pz 0.49528 3 1 py 0.66804 5 1 s 0.30101 1.2 1.00000 0.00000 1 1 px 0.50930 2 1 px 0.29967 3 1 px 0.57956 2.2 1.00000 0.00000 1 1 px 0.26549 2 1 px 0.62794 3 1 px -0.56671 3.2 1.00000 0.00000 1 1 px -0.87463 2 1 px 0.77576 3 1 px 0.41134 1.3 2.00000 0.00000 3 1 s 1.00076 2.3 2.00000 0.00000 3 2 s 0.70182 3 4 s 0.32262 3 1 py 0.35692 5 1 s 0.65614 5 3 s -0.26343 3.3 2.00000 0.00000 1 1 py 0.26693 2 1 py 0.61770 7 1 s 0.75880 7 3 s -0.47438 4.3 2.00000 0.00000 1 1 py 0.57980 2 1 py -0.25097 3 1 pz 0.57868 5 1 s -0.41743 5 3 s 0.26651 7 1 s -0.43116 1.4 1.00000 0.00000 3 1 px 0.97110 3 3 px 0.25594 CI Coefficients of symmetry 1 ============================= 220 0 0.95777098 202 0 -0.12309305 200 2 -0.10766124 ab0 2 -0.09821085 ba0 2 0.09821085 2ab 0 -0.08406528 2ba 0 0.08406528 020 2 -0.07500409 ab2 0 0.07273813 ba2 0 -0.07273813 022 0 -0.06563407 Energy: -153.76512947 CI Coefficients of symmetry 3 ============================= 2a0 a 0.93920662 a20 a -0.21622763 20a a 0.12706930 aab a 0.11634919 aba a -0.11381365 0a2 a -0.10447462 a02 a 0.07555577 aaa b -0.07368206 baa a 0.07114652 Energy: -153.63859868 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.765129473766 Nuclear energy 96.06069849 Kinetic energy 153.63198193 One electron energy -396.33585086 Two electron energy 146.51002290 Virial ratio 2.00086667 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.75188076 Dipole moment /Debye 0.00000000 0.00000000 -1.91096509 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -153.638598683387 Nuclear energy 96.06069849 Kinetic energy 153.80557725 One electron energy -395.89628308 Two electron energy 146.19698591 Virial ratio 1.99891435 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.35909063 Dipole moment /Debye 0.00000000 0.00000000 0.91265757 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> -0.751880755845 au = -1.910965091440 Debye !MCSCF expec <1.3|DMZ|1.3> 0.359090631176 au = 0.912657566385 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.25434 1 1 s 0.99876 2.1 2.00000 -11.24263 3 1 s 0.99862 3.1 2.00000 -11.22118 2 1 s 1.00010 4.1 2.00000 -1.18437 1 2 s 0.51275 1 4 s -0.37059 3 2 s 0.71896 3 1 py -0.30597 5.1 2.00000 -0.98419 1 2 s 0.35725 1 1 pz 0.36928 2 2 s 0.71568 3 2 s -0.31166 7 1 s 0.37645 6.1 2.00000 -0.74245 1 2 s 0.39492 3 2 s -0.36226 3 1 pz 0.47678 5 1 s -0.57279 5 3 s 0.32635 7 1 s -0.32319 7.1 2.00000 -0.66560 1 2 s -0.29825 1 1 pz -0.35689 2 1 pz 0.52905 3 1 py -0.46521 5 1 s -0.40863 5 3 s 0.27632 7 1 s 0.52428 7 3 s -0.28842 8.1 2.00000 -0.51329 1 4 s 0.26780 1 1 pz -0.40968 2 1 pz 0.33294 3 1 pz 0.49528 3 1 py 0.66804 5 1 s 0.30101 1.2 1.91635 -0.47795 1 1 px 0.50930 2 1 px 0.29967 3 1 px 0.57956 2.2 1.46309 -0.23428 1 1 px 0.26549 2 1 px 0.62794 3 1 px -0.56671 3.2 0.08246 0.27670 1 1 px -0.87463 2 1 px 0.77576 3 1 px 0.41134 1.3 2.00000 -11.24097 3 1 s 1.00076 2.3 2.00000 -0.77625 3 2 s 0.70182 3 4 s 0.32262 3 1 py 0.35692 5 1 s 0.65614 5 3 s -0.26343 3.3 2.00000 -0.60282 1 1 py 0.26693 2 1 py 0.61770 7 1 s 0.75880 7 3 s -0.47438 4.3 2.00000 -0.43183 1 1 py 0.57980 2 1 py -0.25097 3 1 pz 0.57868 5 1 s -0.41743 5 3 s 0.26651 7 1 s -0.43116 1.4 0.53810 0.08340 3 1 px 0.97110 3 3 px 0.25594 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 ============================= 220 0 0.95777098 202 0 -0.12309305 200 2 -0.10766124 ab0 2 -0.09821085 ba0 2 0.09821085 2ab 0 -0.08406528 2ba 0 0.08406528 020 2 -0.07500409 ba2 0 -0.07273813 ab2 0 0.07273813 022 0 -0.06563407 Energy: -153.76512947 CI Coefficients of symmetry 3 ============================= 2a0 a 0.93920662 a20 a -0.21622763 20a a 0.12706930 aab a 0.11634919 aba a -0.11381365 0a2 a -0.10447462 a02 a 0.07555577 aaa b -0.07368206 baa a 0.07114652 Energy: -153.63859868 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.28 2.42 12.73 0.02 REAL TIME * 17.94 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 12 conf 12 CSFs N elec internal: 507 conf 708 CSFs N-1 el internal: 744 conf 1692 CSFs N-2 el internal: 570 conf 1688 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.02 sec, npass= 1 Memory used: 1.79 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76512947 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-05 Number of N-2 electron functions: 144 Number of N-1 electron functions: 1692 Number of internal configurations: 288 Number of singly external configurations: 86290 Number of doubly external configurations: 1233440 Total number of contracted configurations: 1320018 Total number of uncontracted configurations: 15218830 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53196869 Zeroth-order valence energy: -13.18683801 Zeroth-order total energy: -93.65810821 First-order energy: -60.10702126 Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.03784590 -0.01135377 -153.77648324 -0.01135377 -0.54495362 0.38D-01 0.12D+00 1.52 2 1 1 1.15824409 -0.59100291 -154.35613239 -0.57964914 0.00135750 0.14D-03 0.15D-03 1.58 3 1 1 1.15725050 -0.59132534 -154.35645481 -0.00032243 -0.00040802 0.19D-05 0.52D-06 1.65 4 1 1 1.15738505 -0.59137016 -154.35649963 -0.00004482 0.00001428 0.16D-07 0.14D-07 1.71 5 1 1 1.15738237 -0.59136939 -154.35649886 0.00000077 -0.00000333 0.37D-09 0.12D-09 1.78 6 1 1 1.15738313 -0.59136961 -154.35649909 -0.00000022 0.00000019 0.55D-11 0.34D-11 1.84 Energies without level shift correction: 6 1 1 1.15738313 -0.54415467 -154.30928415 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00249189 0.00117840 Space S -0.08691300 0.03635358 Space P -0.45474978 0.11985115 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 0.5% 0.5% P 0.5% 6.5% 6.0% Initialization: 81.0% Other: 4.3% Total CPU: 1.8 seconds ===================================== gnormi= 1.00117840 gnorms= 0.03635358 gnormp= 0.11985115 gnorm= 1.15738313 ecorri= -0.00249189 ecorrs= -0.08691300 ecorrp= -0.45474978 ecorr= -0.59136961 Reference coefficients greater than 0.0500000 ============================================= 222222202220 0.9577710 22222/\02222 -0.1388910 222222022220 -0.1230929 222222/\2220 -0.1188863 222222002222 -0.1076614 22222/\22220 0.1028673 222220202222 -0.0750039 222220222220 -0.0656343 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 1.4 1.4 8.2 8.2 1 1 1 0.12252056 44 1.4 1.4 15.2 15.2 1 1 1 0.10543002 44 1.4 1.4 8.2 15.2 1 1 1 0.09606565 44 1.4 1.4 11.2 11.2 1 1 1 0.08693508 44 1.4 1.4 29.1 29.1 1 1 1 0.08184306 44 1.4 1.4 28.1 28.1 1 1 1 0.07797647 27 2.2 1.2 8.2 8.2 1 1 1 -0.07583553 44 1.4 1.4 3.4 3.4 1 1 1 0.07542208 44 1.4 1.4 5.2 8.2 1 1 1 -0.07171205 44 1.4 1.4 11.2 15.2 1 1 1 -0.06982582 44 1.4 1.4 20.2 20.2 1 1 1 0.06863602 44 1.4 1.4 17.1 17.1 1 1 1 0.06582270 27 2.2 1.2 15.2 15.2 1 1 1 -0.06570921 44 1.4 1.4 4.2 8.2 1 1 1 0.06339645 29 2.2 2.2 8.2 8.2 1 1 1 0.06163935 44 1.4 1.4 8.2 11.2 1 1 1 -0.06046351 27 2.2 1.2 8.2 15.2 1 1 1 -0.06004305 44 1.4 1.4 31.1 31.1 1 1 1 0.05902047 44 1.4 1.4 20.1 20.1 1 1 1 0.05866607 44 1.4 1.4 17.1 29.1 1 1 1 0.05699271 44 1.4 1.4 11.2 13.2 1 1 1 -0.05539239 26 1.2 1.2 8.2 8.2 1 1 1 0.05475976 44 1.4 1.4 3.4 7.4 1 1 1 -0.05466807 27 2.2 1.2 11.2 11.2 1 1 1 -0.05455577 44 1.4 1.4 13.2 13.2 1 1 1 0.05331415 44 1.4 1.4 3.4 6.4 1 1 1 0.05297005 44 1.4 1.4 20.1 28.1 1 1 1 0.05270266 29 2.2 2.2 15.2 15.2 1 1 1 0.05236968 44 1.4 1.4 27.1 27.1 1 1 1 0.05222581 44 1.4 1.4 12.4 12.4 1 1 1 0.05162893 27 2.2 1.2 29.1 29.1 1 1 1 -0.05101268 44 1.4 1.4 5.2 15.2 1 1 1 -0.05088832 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 0.00117840 -0.00249189 0.58595334 Singles 0.03635358 -0.08691298 -0.18890842 Pairs 0.11985115 -0.45474975 -0.98841453 Total 1.15738313 -0.54415462 -0.59136961 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76512947 Nuclear energy 96.06069849 Kinetic energy 153.96521952 One electron energy -395.97137900 Two electron energy 145.55418143 Virial quotient -1.00254135 Correlation energy -0.59136961 !RSPT2 STATE 1.1 Energy -154.356499085784 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.69244789 Dipole moment /Debye 0.00000000 0.00000000 -1.75991170 !RSPT expec <1.1|H|1.1> -154.292614961291 Correlation energy -0.61050277 !RSPT3 STATE 1.1 Energy -154.375632240424 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 20.40 5.12 2.42 12.73 0.02 REAL TIME * 23.43 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 28 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 7 conf 9 CSFs N elec internal: 441 conf 843 CSFs N-1 el internal: 636 conf 2364 CSFs N-2 el internal: 365 conf 3037 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.63859868 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01 Number of N-2 electron functions: 140 Number of N-1 electron functions: 2364 Number of internal configurations: 330 Number of singly external configurations: 121218 Number of doubly external configurations: 1195348 Total number of contracted configurations: 1316896 Total number of uncontracted configurations: 27520775 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53196869 Zeroth-order valence energy: -12.91159718 Zeroth-order total energy: -93.38286738 First-order energy: -60.25573131 Diagonal Coupling coefficients finished. Storage: 298382 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 253049 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 1.04158608 -0.01247582 -153.65107451 -0.01247582 -0.54512363 0.42D-01 0.12D+00 0.06 2 1 1 1.16463952 -0.59480026 -154.23339894 -0.58232444 0.00079358 0.19D-03 0.10D-03 0.13 3 1 1 1.16445888 -0.59526879 -154.23386748 -0.00046853 -0.00030093 0.16D-05 0.73D-06 0.21 4 1 1 1.16461813 -0.59531993 -154.23391861 -0.00005113 0.00000656 0.29D-07 0.73D-08 0.29 5 1 1 1.16461836 -0.59532002 -154.23391871 -0.00000009 -0.00000216 0.46D-09 0.18D-09 0.37 Energies without level shift correction: 5 1 1 1.16461836 -0.54593451 -154.18453320 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00199545 0.00097814 Space S -0.08587244 0.04032452 Space P -0.45806662 0.12331570 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 8.1% 8.1% P 2.7% 35.1% 21.6% Initialization: 8.1% Other: 13.5% Total CPU: 0.4 seconds ===================================== gnormi= 1.00097814 gnorms= 0.04032452 gnormp= 0.12331570 gnorm= 1.16461836 ecorri= -0.00199545 ecorrs= -0.08587244 ecorrp= -0.45806662 ecorr= -0.59532002 Reference coefficients greater than 0.0500000 ============================================= 222222/0222/ 0.9392066 22222/20222/ -0.2162276 22222/\/222/ -0.1307866 2222220/222/ 0.1270693 22222//\222/ 0.1124175 222220/2222/ -0.1044746 22222///222\ -0.0850807 22222/02222/ 0.0755558 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00097814 -0.00199545 0.59096817 Singles 0.04032452 -0.08587249 -0.18728106 Pairs 0.12331570 -0.45806664 -0.99900714 Total 1.16461836 -0.54593457 -0.59532002 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.63859868 Nuclear energy 96.06069849 Kinetic energy 154.18813391 One electron energy -395.65317825 Two electron energy 145.35856106 Virial quotient -1.00029694 Correlation energy -0.59532002 !RSPT2 STATE 1.3 Energy -154.233918705977 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30895701 Dipole moment /Debye 0.00000000 0.00000000 0.78523897 !RSPT expec <1.3|H|1.3> -154.161257375873 Correlation energy -0.60869853 !RSPT3 STATE 1.3 Energy -154.247297213515 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 24.11 3.70 5.12 2.42 12.73 0.02 REAL TIME * 27.33 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 12 conf 12 CSFs N elec internal: 507 conf 708 CSFs N-1 el internal: 744 conf 1692 CSFs N-2 el internal: 570 conf 1688 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76512947 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.71D-05 Number of N-2 electron functions: 144 Number of N-1 electron functions: 1692 Number of internal configurations: 288 Number of singly external configurations: 86290 Number of doubly external configurations: 1233440 Total number of contracted configurations: 1320018 Total number of uncontracted configurations: 15218830 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53196869 Zeroth-order valence energy: -8.26043489 Zeroth-order total energy: -88.73170509 First-order energy: -65.03342438 Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.03553499 -0.01066050 -153.77578997 -0.01066050 -0.54191479 0.36D-01 0.12D+00 0.06 2 1 1 1.15550143 -0.58737118 -154.35250065 -0.57671068 0.00120449 0.11D-03 0.14D-03 0.13 3 1 1 1.15455252 -0.58766140 -154.35279087 -0.00029022 -0.00037653 0.15D-05 0.42D-06 0.19 4 1 1 1.15467652 -0.58770236 -154.35283183 -0.00004096 0.00001142 0.91D-08 0.10D-07 0.26 5 1 1 1.15467434 -0.58770173 -154.35283120 0.00000063 -0.00000282 0.21D-09 0.71D-10 0.33 6 1 1 1.15467496 -0.58770191 -154.35283138 -0.00000018 0.00000013 0.23D-11 0.19D-11 0.40 Energies without level shift correction: 6 1 1 1.15467496 -0.54129942 -154.30642889 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00244220 0.00112797 Space S -0.08500220 0.03436296 Space P -0.45385501 0.11918403 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 7.5% 5.0% P 0.0% 32.5% 25.0% Initialization: 12.5% Other: 17.5% Total CPU: 0.4 seconds ===================================== gnormi= 1.00112797 gnorms= 0.03436296 gnormp= 0.11918403 gnorm= 1.15467496 ecorri= -0.00244220 ecorrs= -0.08500220 ecorrp= -0.45385501 ecorr= -0.58770191 Reference coefficients greater than 0.0500000 ============================================= 222222202220 0.9577710 22222/\02222 -0.1388910 222222022220 -0.1230929 222222/\2220 -0.1188863 222222002222 -0.1076614 22222/\22220 0.1028673 222220202222 -0.0750039 222220222220 -0.0656343 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 1.4 1.4 8.2 8.2 1 1 1 0.08535846 44 1.4 1.4 15.2 15.2 1 1 1 0.06990976 44 1.4 1.4 8.2 15.2 1 1 1 0.06526113 44 1.4 1.4 11.2 11.2 1 1 1 0.05746828 44 1.4 1.4 29.1 29.1 1 1 1 0.05508904 27 2.2 1.2 8.2 8.2 1 1 1 -0.05352126 44 1.4 1.4 3.4 3.4 1 1 1 0.05192529 44 1.4 1.4 28.1 28.1 1 1 1 0.05102345 44 1.4 1.4 5.2 8.2 1 1 1 -0.05091862 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 0.00112797 -0.00244220 0.58239874 Singles 0.03436296 -0.08500219 -0.18457789 Pairs 0.11918403 -0.45385499 -0.98552276 Total 1.15467496 -0.54129938 -0.58770191 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76512947 Nuclear energy 96.06069849 Kinetic energy 153.96972311 One electron energy -395.99087411 Two electron energy 145.57734424 Virial quotient -1.00248821 Correlation energy -0.58770191 !RSPT2 STATE 1.1 Energy -154.352831379570 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.70768394 Dipole moment /Debye 0.00000000 0.00000000 -1.79863536 !RSPT expec <1.1|H|1.1> -154.293463589861 Correlation energy -0.61005415 !RSPT3 STATE 1.1 Energy -154.375183622276 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 27.80 3.69 3.70 5.12 2.42 12.73 0.02 REAL TIME * 31.23 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Triplet Number of electrons: 28 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 7 conf 9 CSFs N elec internal: 441 conf 843 CSFs N-1 el internal: 636 conf 2364 CSFs N-2 el internal: 365 conf 3037 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.63859868 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01 Number of N-2 electron functions: 140 Number of N-1 electron functions: 2364 Number of internal configurations: 330 Number of singly external configurations: 121218 Number of doubly external configurations: 1195348 Total number of contracted configurations: 1316896 Total number of uncontracted configurations: 27520775 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53196869 Zeroth-order valence energy: -8.20937338 Zeroth-order total energy: -88.68064358 First-order energy: -64.95795510 Diagonal Coupling coefficients finished. Storage: 298382 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 253049 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 1.03415989 -0.01024797 -153.64884665 -0.01024797 -0.53535577 0.34D-01 0.12D+00 0.06 2 1 1 1.15492439 -0.58243535 -154.22103404 -0.57218739 0.00056414 0.11D-03 0.85D-04 0.13 3 1 1 1.15478301 -0.58282426 -154.22142294 -0.00038891 -0.00024119 0.70D-06 0.36D-06 0.21 4 1 1 1.15491407 -0.58286571 -154.22146439 -0.00004145 0.00000262 0.55D-08 0.33D-08 0.28 5 1 1 1.15491428 -0.58286578 -154.22146446 -0.00000007 -0.00000136 0.58D-10 0.29D-10 0.36 Energies without level shift correction: 5 1 1 1.15491428 -0.53639149 -154.17499017 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00188429 0.00086499 Space S -0.08012639 0.03352293 Space P -0.45438081 0.12052636 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 5.6% 8.3% P 2.8% 36.1% 19.4% Initialization: 8.3% Other: 16.7% Total CPU: 0.4 seconds ===================================== gnormi= 1.00086499 gnorms= 0.03352293 gnormp= 0.12052636 gnorm= 1.15491428 ecorri= -0.00188429 ecorrs= -0.08012639 ecorrp= -0.45438081 ecorr= -0.58286578 Reference coefficients greater than 0.0500000 ============================================= 222222/0222/ 0.9392066 22222/20222/ -0.2162276 22222/\/222/ -0.1307866 2222220/222/ 0.1270693 22222//\222/ 0.1124175 222220/2222/ -0.1044746 22222///222\ -0.0850807 22222/02222/ 0.0755558 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00086499 -0.00188429 0.57877066 Singles 0.03352293 -0.08012639 -0.17413747 Pairs 0.12052636 -0.45438080 -0.98749897 Total 1.15491428 -0.53639148 -0.58286578 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.63859868 Nuclear energy 96.06069849 Kinetic energy 154.18400882 One electron energy -395.66674296 Two electron energy 145.38458001 Virial quotient -1.00024293 Correlation energy -0.58286578 !RSPT2 STATE 1.3 Energy -154.221464459017 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.32024234 Dipole moment /Debye 0.00000000 0.00000000 0.81392154 !RSPT expec <1.3|H|1.3> -154.163484531131 Correlation energy -0.60619849 !RSPT3 STATE 1.3 Energy -154.244797169639 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 31.50 3.70 3.69 3.70 5.12 2.42 12.73 0.02 REAL TIME * 35.14 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.244797169639 RS3 RS3 RS3 RS3 MULTI -154.24479717 -154.37518362 -154.24729721 -154.37563224 -153.63859868 ********************************************************************************************************************************** Molpro calculation terminated