Working directory : /state/partition1/1198686/molpro.5tGB0pJDD6/ Global scratch directory : /state/partition1/1198686/molpro.5tGB0pJDD6/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198686/molpro.5tGB0pJDD6/ 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= 0.01 sec ***,methylenecyclopropene, CSAPT3(4,6)/aug-cc-pVTZ S0 and 3 triplet A1 calculation memory,2000,m file,2,mcyclo_sa4cas6_avtz_3a1.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,8,5,4,1 closed,8,0,4,0 wf,28,1,0 wf,28,1,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,1,2} {RS3,shift=0.3 wf,28,1,2 state,1,2} {RS3,shift=0.3 wf,28,1,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,2 state,1,3} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.12 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, CSAPT3(4,6)/aug-cc-pVTZ S0 and 3 triplet A1 cal 64 bit serial version DATE: 08-Feb-22 TIME: 23:24:46 ********************************************************************************************************************************** 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_sa4cas6_avtz_3a1.wfu assigned. Implementation=df Size= 31.05 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 = -154.09095824 _ENERGY = -154.09275903 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 96.06069849 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2144.20000000 _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(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = -1.25678901 -1.25678901 -1.25678901 -1.25678901 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = 1.11333732 1.11333732 1.11333732 1.11333732 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 0.26263355 -0.00000000 1.68674051 2.74594372 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.51 SEC DISK USED * 42.54 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: 2.74 SEC, REAL TIME: 3.54 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.83 SEC, REAL TIME: 2.33 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 12.86 12.73 0.02 REAL TIME * 15.32 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 80 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 65 (125 determinants, 225 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 3 Number of CSFs: 55 (60 determinants, 120 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1330 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 274 active/virtual ) Total number of variables: 1635 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 -153.60360494 -153.60360494 0.00000000 0.00000000 0.00000000 0.00000000 0.87E-09 1.45 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.45E-10) Final energy: -153.60360494 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.98884 2.1 2.00000 0.00000 1 1 s -0.98901 3.1 2.00000 0.00000 2 1 s 1.00017 4.1 2.00000 0.00000 1 2 s 0.50886 1 4 s -0.35945 3 2 s 0.72806 3 1 py -0.30884 5.1 2.00000 0.00000 1 2 s 0.38184 1 1 pz 0.37835 2 2 s 0.71351 3 2 s -0.30832 7 1 s 0.35592 6.1 2.00000 0.00000 1 2 s 0.36813 3 2 s -0.36971 3 1 pz 0.49459 3 1 py -0.26846 5 1 s -0.59561 5 3 s 0.36235 7 1 s -0.28903 7.1 2.00000 0.00000 1 2 s -0.32148 1 1 pz -0.33017 2 1 pz 0.53186 3 1 py -0.47207 5 1 s -0.37760 5 3 s 0.26906 7 1 s 0.54716 7 3 s -0.30103 8.1 2.00000 0.00000 1 4 s 0.26107 1 1 pz -0.41787 2 1 pz 0.35055 3 1 pz 0.50040 3 1 py 0.66966 5 1 s 0.29162 1.2 1.00000 0.00000 1 1 px 0.46914 3 1 px 0.66340 2.2 1.00000 0.00000 1 1 px 0.33833 2 1 px 0.67378 3 1 px -0.45433 3.2 1.00000 0.00000 1 1 px -0.31889 1 4 px -0.80857 2 4 px 0.80404 3 4 px 0.98875 4.2 1.00000 0.00000 1 4 px -0.70905 1 3 d1+ 1.33884 2 3 px -1.12111 2 4 px -1.32627 2 3 d1+ 0.41040 3 3 px 0.75550 3 4 px 1.31761 3 3 d1+ 0.41224 3 3 d2- -0.32842 5.2 1.00000 0.00000 1 1 px -0.69976 2 1 px 0.65584 2 4 px -0.31503 3 1 px 0.38273 1.3 2.00000 0.00000 3 1 s 1.00084 2.3 2.00000 0.00000 3 2 s 0.71439 3 4 s 0.31118 3 1 py 0.36830 5 1 s 0.65552 5 3 s -0.28411 3.3 2.00000 0.00000 1 1 py 0.29704 2 1 py 0.62035 7 1 s 0.73297 7 3 s -0.52034 4.3 2.00000 0.00000 1 1 py 0.56662 2 1 py -0.28899 3 1 pz 0.58553 5 1 s -0.41020 5 3 s 0.27652 7 1 s -0.45997 1.4 1.00000 0.00000 3 1 px 1.21186 CI Coefficients of symmetry 1 (Singlet) ======================================= 22000 0 0.95704415 20002 0 -0.13849760 02000 2 -0.11077820 ba000 2 0.09335752 ab000 2 -0.09335752 2a00b 0 -0.08174279 2b00a 0 0.08174279 20000 2 -0.06664390 ba002 0 -0.05027118 ab002 0 0.05027118 Energy: -153.76253168 CI Coefficients of symmetry 1 (Triplet) ======================================= 2a0a0 0 -0.13464333 0.07125726 0.96252466 2aa00 0 0.61960643 0.74800331 0.02537685 2a00a 0 0.71114491 -0.60666885 0.16095304 a200a 0 0.18973314 -0.10852083 0.03244256 0a0a0 2 0.02204865 -0.00558174 -0.10433088 20a0a 0 -0.06700393 -0.10154103 -0.04585686 0a00a 2 -0.10108205 0.07958395 -0.01766334 a2a00 0 0.08685184 -0.02683314 -0.05812683 aa000 2 -0.08052037 0.06828575 0.02044324 200aa 0 0.01056411 -0.05958962 -0.08003676 a000a 2 -0.07849193 0.06370899 -0.00995507 0aa00 2 -0.07573422 -0.07278112 0.00606181 a00a0 2 0.01258228 0.00225312 -0.07047013 0a0a2 0 -0.00279124 -0.00106042 -0.05922449 0aa02 0 -0.02311597 -0.05910320 -0.00503643 ab0aa 0 -0.01492778 0.01665126 0.05548125 aa002 0 0.05420077 -0.00440336 -0.00792413 aaa0b 0 0.01106627 -0.05345114 -0.02189985 aba0a 0 0.03919252 0.05333828 0.01241878 a0a00 2 -0.05147595 -0.04760162 0.00731574 aab0a 0 -0.05147148 0.01443572 0.00507958 Energy: -153.59343138 -153.54274952 -153.51570717 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -153.762531678375 Nuclear energy 96.06069849 Kinetic energy 153.96222462 One electron energy -396.91896075 Two electron energy 147.09573059 Virial ratio 1.99870297 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.71672149 Dipole moment /Debye 0.00000000 0.00000000 -1.82160500 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -153.593431381876 Nuclear energy 96.06069849 Kinetic energy 154.08632280 One electron energy -396.10034702 Two electron energy 146.44621715 Virial ratio 1.99680120 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.22982080 Dipole moment /Debye 0.00000000 0.00000000 -0.58410794 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -153.542749521355 Nuclear energy 96.06069849 Kinetic energy 153.34424551 One electron energy -393.04740014 Two electron energy 143.44395213 Virial ratio 2.00129450 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.34687003 Dipole moment /Debye 0.00000000 0.00000000 0.88159793 Results for state 3.1 Triplet ============================= !MCSCF STATE 3.1 Triplet Energy -153.515707166046 Nuclear energy 96.06069849 Kinetic energy 153.07335378 One electron energy -391.71738050 Two electron energy 142.14097485 Virial ratio 2.00288981 !MCSCF STATE 3.1 Triplet Dipole moment 0.00000000 0.00000000 -1.16432482 Dipole moment /Debye 0.00000000 0.00000000 -2.95922467 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 Singlet|DMZ|1.1 Singlet> -0.716721488455 au = -1.821605000627 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.229820796977 au = -0.584107941180 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.346870028599 au = 0.881597927286 Debye !MCSCF expec <3.1 Triplet|DMZ|3.1 Triplet> -1.164324818899 au = -2.959224673217 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.32017 3 1 s 0.98884 2.1 2.00000 -11.31571 1 1 s -0.98901 3.1 2.00000 -11.27371 2 1 s 1.00017 4.1 2.00000 -1.24794 1 2 s 0.50886 1 4 s -0.35945 3 2 s 0.72806 3 1 py -0.30884 5.1 2.00000 -1.03823 1 2 s 0.38184 1 1 pz 0.37835 2 2 s 0.71351 3 2 s -0.30832 7 1 s 0.35592 6.1 2.00000 -0.80029 1 2 s 0.36813 3 2 s -0.36971 3 1 pz 0.49459 3 1 py -0.26846 5 1 s -0.59561 5 3 s 0.36235 7 1 s -0.28903 7.1 2.00000 -0.71804 1 2 s -0.32148 1 1 pz -0.33017 2 1 pz 0.53186 3 1 py -0.47207 5 1 s -0.37760 5 3 s 0.26906 7 1 s 0.54716 7 3 s -0.30103 8.1 2.00000 -0.57579 1 4 s 0.26107 1 1 pz -0.41787 2 1 pz 0.35055 3 1 pz 0.50040 3 1 py 0.66966 5 1 s 0.29162 1.2 1.92702 -0.53241 1 1 px 0.46914 3 1 px 0.66340 2.2 1.23122 -0.24443 1 1 px 0.33833 2 1 px 0.67378 3 1 px -0.45433 3.2 0.25637 0.05983 1 1 px -0.31889 1 4 px -0.80857 2 4 px 0.80404 3 4 px 0.98875 4.2 0.25038 0.09490 1 4 px -0.70905 1 3 d1+ 1.33884 2 3 px -1.12111 2 4 px -1.32627 2 3 d1+ 0.41040 3 3 px 0.75550 3 4 px 1.31761 3 3 d1+ 0.41224 3 3 d2- -0.32842 5.2 0.28144 0.15955 1 1 px -0.69976 2 1 px 0.65584 2 4 px -0.31503 3 1 px 0.38273 1.3 2.00000 -11.31826 3 1 s 1.00084 2.3 2.00000 -0.83626 3 2 s 0.71439 3 4 s 0.31118 3 1 py 0.36830 5 1 s 0.65552 5 3 s -0.28411 3.3 2.00000 -0.65089 1 1 py 0.29704 2 1 py 0.62035 7 1 s 0.73297 7 3 s -0.52034 4.3 2.00000 -0.48952 1 1 py 0.56662 2 1 py -0.28899 3 1 pz 0.58553 5 1 s -0.41020 5 3 s 0.27652 7 1 s -0.45997 1.4 0.05357 0.17359 3 1 px 1.21186 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 (Singlet) ======================================= 22000 0 0.95704415 20002 0 -0.13849760 02000 2 -0.11077820 ba000 2 0.09335752 ab000 2 -0.09335752 2b00a 0 0.08174279 2a00b 0 -0.08174279 20000 2 -0.06664390 ba002 0 -0.05027118 ab002 0 0.05027118 Energy: -153.76253168 CI Coefficients of symmetry 1 (Triplet) ======================================= 2a0a0 0 -0.13464333 0.07125726 0.96252466 2aa00 0 0.61960643 0.74800331 0.02537685 2a00a 0 0.71114491 -0.60666885 0.16095304 a200a 0 0.18973314 -0.10852083 0.03244256 0a0a0 2 0.02204865 -0.00558174 -0.10433088 20a0a 0 -0.06700393 -0.10154103 -0.04585686 0a00a 2 -0.10108205 0.07958395 -0.01766334 a2a00 0 0.08685184 -0.02683314 -0.05812683 aa000 2 -0.08052037 0.06828575 0.02044324 200aa 0 0.01056411 -0.05958962 -0.08003676 a000a 2 -0.07849193 0.06370899 -0.00995507 0aa00 2 -0.07573422 -0.07278112 0.00606181 a00a0 2 0.01258228 0.00225312 -0.07047013 0a0a2 0 -0.00279124 -0.00106042 -0.05922449 0aa02 0 -0.02311597 -0.05910320 -0.00503643 ab0aa 0 -0.01492778 0.01665126 0.05548125 aa002 0 0.05420077 -0.00440336 -0.00792413 aaa0b 0 0.01106627 -0.05345114 -0.02189985 aba0a 0 0.03919252 0.05333828 0.01241878 a0a00 2 -0.05147595 -0.04760162 0.00731574 aab0a 0 -0.05147148 0.01443572 0.00507958 Energy: -153.59343138 -153.54274952 -153.51570717 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.51 2.65 12.73 0.02 REAL TIME * 18.20 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: 6 Maximum number of spin couplings: 42 Reference space: 60 conf 65 CSFs N elec internal: 6174 conf 13377 CSFs N-1 el internal: 5306 conf 17542 CSFs N-2 el internal: 2581 conf 10676 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.06 sec, npass= 1 Memory used: 2.31 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76253168 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05 Number of N-2 electron functions: 194 Number of N-1 electron functions: 17542 Number of internal configurations: 5945 Number of singly external configurations: 827434 Number of doubly external configurations: 1619278 Total number of contracted configurations: 2452657 Total number of uncontracted configurations: 97100145 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -12.87235765 Zeroth-order total energy: -93.34381191 First-order energy: -60.41871977 Diagonal Coupling coefficients finished. Storage: 1740183 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 351691 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 1.04706751 -0.01412025 -153.77665193 -0.01412025 -0.55858404 0.47D-01 0.12D+00 1.87 2 1 1 1.16460533 -0.59383934 -154.35637102 -0.57971909 0.00389372 0.40D-03 0.37D-03 2.39 3 1 1 1.15756284 -0.59318642 -154.35571809 0.00065293 -0.00081590 0.75D-05 0.34D-05 2.90 4 1 1 1.15799281 -0.59333231 -154.35586399 -0.00014590 0.00007471 0.14D-06 0.70D-07 3.41 5 1 1 1.15796006 -0.59332279 -154.35585447 0.00000952 -0.00001110 0.31D-08 0.13D-08 3.92 6 1 1 1.15796411 -0.59332400 -154.35585568 -0.00000121 0.00000133 0.68D-10 0.31D-10 4.42 7 1 1 1.15796366 -0.59332386 -154.35585554 0.00000014 -0.00000020 0.17D-11 0.68D-12 4.93 8 1 1 1.15796372 -0.59332388 -154.35585556 -0.00000002 0.00000003 0.39D-13 0.17D-13 5.44 Energies without level shift correction: 8 1 1 1.15796372 -0.54593476 -154.30846644 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00292146 0.00135361 Space S -0.09942551 0.04251894 Space P -0.44358779 0.11409118 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 11.6% 5.9% P 0.4% 40.4% 4.6% Initialization: 29.2% Other: 4.0% Total CPU: 5.4 seconds ===================================== gnormi= 1.00135361 gnorms= 0.04251894 gnormp= 0.11409118 gnorm= 1.15796372 ecorri= -0.00292146 ecorrs= -0.09942551 ecorrp= -0.44358779 ecorr= -0.59332388 Reference coefficients greater than 0.0500000 ============================================= 22222220002220 0.9570441 22222200022220 -0.1384972 22222/\0002222 -0.1320274 222222/00\2220 -0.1156019 22222020002222 -0.1107783 22222/\0022220 0.0710945 22222200002222 -0.0666449 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 32 3.2 3.2 15.2 15.2 1 1 1 0.15822131 32 3.2 3.2 3.4 3.4 1 1 1 0.13065652 32 3.2 3.2 8.2 15.2 1 1 1 0.12524654 32 3.2 3.2 17.1 17.1 1 1 1 0.12395232 32 3.2 3.2 8.2 8.2 1 1 1 0.12305704 32 3.2 3.2 11.2 11.2 1 1 1 0.11604430 44 5.2 3.2 15.2 15.2 1 1 1 -0.11538836 32 3.2 3.2 29.1 29.1 1 1 1 0.11062724 32 3.2 3.2 20.2 20.2 1 1 1 0.10895926 32 3.2 3.2 28.1 28.1 1 1 1 0.10128795 32 3.2 3.2 17.1 29.1 1 1 1 0.09684333 32 3.2 3.2 20.1 20.1 1 1 1 0.09574073 44 5.2 3.2 3.4 3.4 1 1 1 -0.09543183 32 3.2 3.2 3.4 6.4 1 1 1 0.09303461 32 3.2 3.2 31.1 31.1 1 1 1 0.09290826 44 5.2 3.2 8.2 15.2 1 1 1 -0.09129629 44 5.2 3.2 17.1 17.1 1 1 1 -0.09026823 44 5.2 3.2 8.2 8.2 1 1 1 -0.08957131 32 3.2 3.2 3.4 7.4 1 1 1 -0.08742569 32 3.2 3.2 11.2 15.2 1 1 1 -0.08673133 37 4.2 3.2 15.2 15.2 1 1 1 0.08612755 44 5.2 3.2 11.2 11.2 1 1 1 -0.08434253 32 3.2 3.2 12.4 12.4 1 1 1 0.08104760 44 5.2 3.2 29.1 29.1 1 1 1 -0.08038676 32 3.2 3.2 27.1 27.1 1 1 1 0.07995568 44 5.2 3.2 20.2 20.2 1 1 1 -0.07879416 32 3.2 3.2 6.4 6.4 1 1 1 0.07575629 32 3.2 3.2 17.1 24.1 1 1 1 0.07516560 32 3.2 3.2 10.4 10.4 1 1 1 0.07481647 44 5.2 3.2 28.1 28.1 1 1 1 -0.07347927 32 3.2 3.2 20.1 23.1 1 1 1 -0.07331399 32 3.2 3.2 14.2 14.2 1 1 1 0.07176008 44 5.2 3.2 17.1 29.1 1 1 1 -0.07079519 32 3.2 3.2 13.2 13.2 1 1 1 0.07066459 32 3.2 3.2 17.1 19.1 1 1 1 0.06996591 44 5.2 3.2 20.1 20.1 1 1 1 -0.06961112 37 4.2 3.2 3.4 3.4 1 1 1 0.06957158 39 4.2 4.2 15.2 15.2 1 1 1 0.06905584 32 3.2 3.2 23.1 23.1 1 1 1 0.06874885 32 3.2 3.2 7.4 7.4 1 1 1 0.06862947 32 3.2 3.2 3.4 10.4 1 1 1 0.06834548 44 5.2 3.2 3.4 6.4 1 1 1 -0.06792441 37 4.2 3.2 8.2 15.2 1 1 1 0.06768063 37 4.2 3.2 17.1 17.1 1 1 1 0.06755936 44 5.2 3.2 31.1 31.1 1 1 1 -0.06755884 32 3.2 3.2 20.1 28.1 1 1 1 0.06752814 32 3.2 3.2 6.4 7.4 1 1 1 -0.06737453 37 4.2 3.2 8.2 8.2 1 1 1 0.06640379 32 3.2 3.2 3.4 12.4 1 1 1 -0.06625349 32 3.2 3.2 24.1 24.1 1 1 1 0.06605129 32 3.2 3.2 17.1 22.1 1 1 1 0.06542353 37 4.2 3.2 11.2 11.2 1 1 1 0.06515698 32 3.2 3.2 17.1 27.1 1 1 1 0.06494664 32 3.2 3.2 11.2 13.2 1 1 1 -0.06478478 32 3.2 3.2 10.4 12.4 1 1 1 -0.06475693 32 3.2 3.2 17.1 31.1 1 1 1 -0.06442695 44 5.2 3.2 11.2 15.2 1 1 1 0.06417370 44 5.2 3.2 3.4 7.4 1 1 1 0.06403306 32 3.2 3.2 6.4 12.4 1 1 1 -0.06329052 37 4.2 3.2 20.2 20.2 1 1 1 0.06297149 32 3.2 3.2 12.3 12.3 1 1 1 0.06211770 32 3.2 3.2 24.1 29.1 1 1 1 0.06125298 32 3.2 3.2 8.2 11.2 1 1 1 -0.06121711 37 4.2 3.2 29.1 29.1 1 1 1 0.06117504 32 3.2 3.2 37.1 37.1 1 1 1 0.06069129 32 3.2 3.2 17.1 26.1 1 1 1 0.05983675 44 5.2 3.2 12.4 12.4 1 1 1 -0.05955255 32 3.2 3.2 26.1 26.1 1 1 1 0.05951077 32 3.2 3.2 22.1 31.1 1 1 1 -0.05916556 44 5.2 3.2 27.1 27.1 1 1 1 -0.05845984 32 3.2 3.2 29.1 31.1 1 1 1 -0.05837657 32 3.2 3.2 17.1 37.1 1 1 1 -0.05831531 37 4.2 3.2 28.1 28.1 1 1 1 0.05816482 39 4.2 4.2 3.4 3.4 1 1 1 0.05776268 32 3.2 3.2 26.1 31.1 1 1 1 -0.05761686 32 3.2 3.2 19.1 29.1 1 1 1 0.05760031 32 3.2 3.2 7.4 12.4 1 1 1 0.05724892 32 3.2 3.2 6.4 10.4 1 1 1 0.05705694 32 3.2 3.2 19.1 19.1 1 1 1 0.05611174 32 3.2 3.2 43.1 43.1 1 1 1 0.05611017 32 3.2 3.2 22.1 29.1 1 1 1 0.05592775 32 3.2 3.2 24.1 27.1 1 1 1 0.05533450 44 5.2 3.2 17.1 24.1 1 1 1 -0.05518007 44 5.2 3.2 6.4 6.4 1 1 1 -0.05504828 44 5.2 3.2 10.4 10.4 1 1 1 -0.05493615 32 3.2 3.2 22.1 22.1 1 1 1 0.05479905 37 4.2 3.2 20.1 20.1 1 1 1 0.05470129 39 4.2 4.2 17.1 17.1 1 1 1 0.05459211 32 3.2 3.2 25.2 25.2 1 1 1 0.05448926 39 4.2 4.2 8.2 15.2 1 1 1 0.05446110 32 3.2 3.2 30.1 30.1 1 1 1 0.05444591 32 3.2 3.2 13.2 15.2 1 1 1 0.05439714 32 3.2 3.2 18.2 18.2 1 1 1 0.05438012 44 5.2 3.2 20.1 23.1 1 1 1 0.05332661 39 4.2 4.2 8.2 8.2 1 1 1 0.05319186 44 5.2 3.2 14.2 14.2 1 1 1 -0.05290958 32 3.2 3.2 26.1 29.1 1 1 1 0.05287923 32 3.2 3.2 14.1 20.1 1 1 1 -0.05286743 32 3.2 3.2 12.4 14.4 1 1 1 -0.05212425 37 4.2 3.2 31.1 31.1 1 1 1 0.05195305 37 4.2 3.2 17.1 29.1 1 1 1 0.05192977 32 3.2 3.2 17.1 25.1 1 1 1 -0.05186186 32 3.2 3.2 20.1 27.1 1 1 1 -0.05183343 32 3.2 3.2 7.4 10.4 1 1 1 -0.05182459 32 3.2 3.2 44.1 44.1 1 1 1 0.05151038 39 4.2 4.2 11.2 11.2 1 1 1 0.05119881 32 3.2 3.2 20.1 24.1 1 1 1 -0.05109918 44 5.2 3.2 17.1 19.1 1 1 1 -0.05103192 37 4.2 3.2 13.2 13.2 1 1 1 0.05042391 32 3.2 3.2 23.1 28.1 1 1 1 -0.05030748 44 5.2 3.2 3.4 10.4 1 1 1 -0.05014430 44 5.2 3.2 7.4 7.4 1 1 1 -0.05007811 32 3.2 3.2 12.2 12.2 1 1 1 0.05007268 32 3.2 3.2 17.1 20.1 1 1 1 -0.05006841 32 3.2 3.2 29.1 37.1 1 1 1 -0.05002792 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 0.00135361 -0.00292146 0.58697376 Singles 0.04251894 -0.09942551 -0.21611201 Pairs 0.11409118 -0.44358778 -0.96418563 Total 1.15796372 -0.54593476 -0.59332388 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76253168 Nuclear energy 96.06069849 Kinetic energy 154.05776666 One electron energy -396.11882896 Two electron energy 145.70227492 Virial quotient -1.00193492 Correlation energy -0.59332388 !RSPT2 STATE 1.1 Energy -154.355855559012 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.69648085 Dipole moment /Debye 0.00000000 0.00000000 -1.77016181 !RSPT expec <1.1|H|1.1> -154.291241710549 Correlation energy -0.61222703 !RSPT3 STATE 1.1 Energy -154.374758707812 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 33.55 18.04 2.65 12.73 0.02 REAL TIME * 36.82 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 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -12.79990304 Zeroth-order total energy: -93.27135730 First-order energy: -60.32207408 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04696082 -0.01408825 -153.60751963 -0.01408825 -0.55264196 0.47D-01 0.12D+00 0.53 2 1 1 1.16860227 -0.59461110 -154.18804248 -0.58052285 0.00161315 0.31D-03 0.29D-03 1.34 3 1 1 1.16320908 -0.59404946 -154.18748084 0.00056164 -0.00054760 0.50D-05 0.26D-05 2.14 4 1 1 1.16356603 -0.59416690 -154.18759828 -0.00011744 0.00003378 0.12D-06 0.53D-07 2.95 5 1 1 1.16354815 -0.59416171 -154.18759309 0.00000519 -0.00000638 0.28D-08 0.11D-08 3.75 6 1 1 1.16355110 -0.59416259 -154.18759397 -0.00000088 0.00000060 0.88D-10 0.34D-10 4.54 7 1 1 1.16355093 -0.59416253 -154.18759392 0.00000005 -0.00000011 0.26D-11 0.79D-12 5.34 Energies without level shift correction: 7 1 1 1.16355093 -0.54509725 -154.13852864 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00285162 0.00138050 Space S -0.09623591 0.04458342 Space P -0.44600972 0.11758701 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 15.4% 14.6% P 0.2% 54.5% 3.4% Initialization: 1.9% Other: 3.7% Total CPU: 5.3 seconds ===================================== gnormi= 1.00138050 gnorms= 0.04458342 gnormp= 0.11758701 gnorm= 1.16355093 ecorri= -0.00285162 ecorrs= -0.09623591 ecorrp= -0.44600972 ecorr= -0.59416253 Reference coefficients greater than 0.0500000 ============================================= 222222/00/2220 0.7111446 222222//002220 0.6196067 22222/200/2220 0.1897330 222222/0/02220 -0.1346441 222220/00/2222 -0.1010818 22222/2/002220 0.0868519 22222//0002222 -0.0805207 22222/000/2222 -0.0784917 222220//002222 -0.0757344 2222220/0/2220 -0.0670039 22222//\0/2220 -0.0585217 22222//0022220 0.0542005 22222/0/002222 -0.0514760 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 0.00138050 -0.00285162 0.58794594 Singles 0.04458342 -0.09623592 -0.20979661 Pairs 0.11758701 -0.44600972 -0.97231187 Total 1.16355093 -0.54509727 -0.59416253 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.59343138 Nuclear energy 96.06069849 Kinetic energy 154.27676989 One electron energy -395.44560868 Two electron energy 145.19731628 Virial quotient -0.99942197 Correlation energy -0.59416253 !RSPT2 STATE 1.1 Energy -154.187593915700 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24405511 Dipole moment /Debye 0.00000000 0.00000000 -0.62028560 !RSPT expec <1.1|H|1.1> -154.115943010989 Correlation energy -0.60796893 !RSPT3 STATE 1.1 Energy -154.201400308939 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 57.23 23.67 18.04 2.65 12.73 0.02 REAL TIME * 60.96 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -153.54274952 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -14.72553513 Zeroth-order total energy: -95.19698939 First-order energy: -58.34576013 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04498171 -0.01349451 -153.55624403 -0.01349451 -0.51948796 0.45D-01 0.11D+00 0.93 2 1 2 1.15525195 -0.57502355 -154.11777307 -0.56152904 -0.00097026 0.64D-04 0.10D-03 1.74 3 1 2 1.15798265 -0.57626886 -154.11901838 -0.00124531 -0.00025238 0.89D-06 0.25D-06 2.55 4 1 2 1.15808758 -0.57630277 -154.11905229 -0.00003391 -0.00001046 0.56D-08 0.67D-08 3.35 5 1 2 1.15809219 -0.57630418 -154.11905371 -0.00000141 -0.00000180 0.20D-09 0.60D-10 4.16 6 1 2 1.15809270 -0.57630433 -154.11905385 -0.00000015 -0.00000013 0.22D-11 0.30D-11 4.96 7 1 2 1.15809275 -0.57630435 -154.11905387 -0.00000002 -0.00000002 0.16D-12 0.36D-13 5.76 Energies without level shift correction: 7 1 2 1.15809275 -0.52887652 -154.07162604 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00438122 0.00206332 Space S -0.10258460 0.04587261 Space P -0.42191070 0.11015682 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 13.7% 13.5% P 0.2% 51.0% 3.3% Initialization: 1.7% Other: 3.6% Total CPU: 5.8 seconds ===================================== gnormi= 1.00206332 gnorms= 0.04587261 gnormp= 0.11015682 gnorm= 1.15809275 ecorri= -0.00438122 ecorrs= -0.10258460 ecorrp= -0.42191070 ecorr= -0.57630435 Reference coefficients greater than 0.0500000 ============================================= 222222//002220 0.7480032 222222/00/2220 -0.6066698 22222/200/2220 -0.1085210 2222220/0/2220 -0.1015406 222220/00/2222 0.0795843 222220//002222 -0.0727809 222222/0/02220 0.0712516 22222//0002222 0.0682847 22222/000/2222 0.0637095 22222///0\2220 -0.0617201 22222200//2220 -0.0595892 222220//022220 -0.0591033 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 0.00206332 -0.00438122 0.56675610 Singles 0.04587261 -0.10258460 -0.22356807 Pairs 0.11015682 -0.42191069 -0.91949238 Total 1.15809275 -0.52887651 -0.57630435 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.54274952 Nuclear energy 96.06069849 Kinetic energy 153.85811810 One electron energy -393.07152367 Two electron energy 142.89177132 Virial quotient -1.00169595 Correlation energy -0.57630435 !RSPT2 STATE 2.1 Energy -154.119053866548 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.31806580 Dipole moment /Debye 0.00000000 0.00000000 0.80838967 !RSPT expec <2.1|H|2.1> -154.056089775509 Correlation energy -0.59449563 !RSPT3 STATE 2.1 Energy -154.137245150134 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 81.33 24.10 23.67 18.04 2.65 12.73 0.02 REAL TIME * 85.52 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -153.51570717 2 -153.54274952 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-03 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -15.56780312 Zeroth-order total energy: -96.03925738 First-order energy: -57.47644978 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04526151 -0.01357845 -153.52928562 -0.01357845 -0.50859693 0.45D-01 0.10D+00 1.17 2 1 3 1.14960345 -0.56639630 -154.08210347 -0.55281785 -0.00118819 0.10D-03 0.14D-03 1.98 3 1 3 1.15434745 -0.56844473 -154.08415190 -0.00204843 -0.00023827 0.88D-06 0.50D-06 2.79 4 1 3 1.15459289 -0.56852152 -154.08422868 -0.00007679 -0.00001217 0.85D-08 0.64D-08 3.59 5 1 3 1.15460568 -0.56852539 -154.08423256 -0.00000387 -0.00000176 0.16D-09 0.74D-10 4.39 6 1 3 1.15460673 -0.56852570 -154.08423287 -0.00000031 -0.00000016 0.25D-11 0.19D-11 5.20 7 1 3 1.15460683 -0.56852573 -154.08423289 -0.00000003 -0.00000002 0.81D-13 0.33D-13 6.01 Energies without level shift correction: 7 1 3 1.15460683 -0.52214368 -154.03785085 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00477002 0.00221412 Space S -0.10512405 0.04605575 Space P -0.41224962 0.10633695 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.3% S 13.3% 13.1% P 0.2% 48.8% 2.8% Initialization: 1.7% Other: 3.8% Total CPU: 6.0 seconds ===================================== gnormi= 1.00221412 gnorms= 0.04605575 gnormp= 0.10633695 gnorm= 1.15460683 ecorri= -0.00477002 ecorrs= -0.10512405 ecorrp= -0.41224962 ecorr= -0.56852573 Reference coefficients greater than 0.0500000 ============================================= 222222/0/02220 0.9625247 222222/00/2220 0.1609530 222220/0/02222 -0.1043309 22222200//2220 -0.0800367 22222/00/02222 -0.0704701 222220/0/22220 -0.0592245 22222/2/002220 -0.0581269 22222//0/\2220 -0.0519682 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 0.00221412 -0.00477001 0.55813824 Singles 0.04605575 -0.10512404 -0.22892444 Pairs 0.10633695 -0.41224961 -0.89773953 Total 1.15460683 -0.52214366 -0.56852573 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.51570717 Nuclear energy 96.06069849 Kinetic energy 153.69745001 One electron energy -391.97621353 Two electron energy 141.83128215 Virial quotient -1.00251652 Correlation energy -0.56852573 !RSPT2 STATE 3.1 Energy -154.084232894660 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.16032402 Dipole moment /Debye 0.00000000 0.00000000 -2.94905631 !RSPT expec <3.1|H|3.1> -154.026548343299 Correlation energy -0.58982071 !RSPT3 STATE 3.1 Energy -154.105527879812 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 105.71 24.38 24.10 23.67 18.04 2.65 12.73 0.02 REAL TIME * 110.36 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: 6 Maximum number of spin couplings: 42 Reference space: 60 conf 65 CSFs N elec internal: 6174 conf 13377 CSFs N-1 el internal: 5306 conf 17542 CSFs N-2 el internal: 2581 conf 10676 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76253168 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05 Number of N-2 electron functions: 194 Number of N-1 electron functions: 17542 Number of internal configurations: 5945 Number of singly external configurations: 827434 Number of doubly external configurations: 1619278 Total number of contracted configurations: 2452657 Total number of uncontracted configurations: 97100145 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.27D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -7.94589092 Zeroth-order total energy: -88.41734518 First-order energy: -65.34518650 Diagonal Coupling coefficients finished. Storage: 1740183 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 351691 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 1.04303788 -0.01291136 -153.77544304 -0.01291136 -0.55453710 0.43D-01 0.12D+00 0.38 2 1 1 1.16099414 -0.58950173 -154.35203341 -0.57659037 0.00344659 0.28D-03 0.34D-03 0.90 3 1 1 1.15406069 -0.58873806 -154.35126973 0.00076368 -0.00071398 0.47D-05 0.25D-05 1.41 4 1 1 1.15446444 -0.58887206 -154.35140373 -0.00013400 0.00005889 0.64D-07 0.45D-07 1.93 5 1 1 1.15443652 -0.58886387 -154.35139555 0.00000819 -0.00000840 0.13D-08 0.66D-09 2.43 6 1 1 1.15443964 -0.58886480 -154.35139648 -0.00000093 0.00000090 0.23D-10 0.14D-10 2.94 7 1 1 1.15443933 -0.58886471 -154.35139639 0.00000009 -0.00000013 0.50D-12 0.26D-12 3.44 Energies without level shift correction: 7 1 1 1.15443933 -0.54253291 -154.30506459 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00286982 0.00130153 Space S -0.09671284 0.03948600 Space P -0.44295025 0.11365180 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.4% S 16.3% 8.4% P 0.3% 54.9% 5.5% Initialization: 2.6% Other: 5.5% Total CPU: 3.4 seconds ===================================== gnormi= 1.00130153 gnorms= 0.03948600 gnormp= 0.11365180 gnorm= 1.15443933 ecorri= -0.00286982 ecorrs= -0.09671284 ecorrp= -0.44295025 ecorr= -0.58886471 Reference coefficients greater than 0.0500000 ============================================= 22222220002220 0.9570441 22222200022220 -0.1384972 22222/\0002222 -0.1320274 222222/00\2220 -0.1156019 22222020002222 -0.1107783 22222/\0022220 0.0710945 22222200002222 -0.0666449 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 32 3.2 3.2 15.2 15.2 1 1 1 0.11238598 32 3.2 3.2 3.4 3.4 1 1 1 0.09564782 32 3.2 3.2 8.2 8.2 1 1 1 0.09297693 32 3.2 3.2 8.2 15.2 1 1 1 0.09142854 32 3.2 3.2 17.1 17.1 1 1 1 0.08894241 44 5.2 3.2 15.2 15.2 1 1 1 -0.08268820 32 3.2 3.2 11.2 11.2 1 1 1 0.08099558 32 3.2 3.2 29.1 29.1 1 1 1 0.07860046 32 3.2 3.2 20.2 20.2 1 1 1 0.07425927 44 5.2 3.2 3.4 3.4 1 1 1 -0.07021573 32 3.2 3.2 28.1 28.1 1 1 1 0.06958280 32 3.2 3.2 17.1 29.1 1 1 1 0.06931728 44 5.2 3.2 8.2 8.2 1 1 1 -0.06816839 32 3.2 3.2 3.4 6.4 1 1 1 0.06722821 44 5.2 3.2 8.2 15.2 1 1 1 -0.06717301 44 5.2 3.2 17.1 17.1 1 1 1 -0.06511968 32 3.2 3.2 20.1 20.1 1 1 1 0.06494318 32 3.2 3.2 31.1 31.1 1 1 1 0.06398736 32 3.2 3.2 3.4 7.4 1 1 1 -0.06359746 32 3.2 3.2 11.2 15.2 1 1 1 -0.06329951 44 5.2 3.2 11.2 11.2 1 1 1 -0.05931578 37 4.2 3.2 15.2 15.2 1 1 1 0.05900461 44 5.2 3.2 29.1 29.1 1 1 1 -0.05749776 32 3.2 3.2 12.4 12.4 1 1 1 0.05585499 32 3.2 3.2 17.1 24.1 1 1 1 0.05533603 32 3.2 3.2 27.1 27.1 1 1 1 0.05519100 44 5.2 3.2 20.2 20.2 1 1 1 -0.05430670 32 3.2 3.2 6.4 6.4 1 1 1 0.05398358 32 3.2 3.2 10.4 10.4 1 1 1 0.05261304 44 5.2 3.2 28.1 28.1 1 1 1 -0.05103408 44 5.2 3.2 17.1 29.1 1 1 1 -0.05093683 32 3.2 3.2 17.1 19.1 1 1 1 0.05044593 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 0.00130153 -0.00286982 0.58263493 Singles 0.03948600 -0.09671285 -0.20994406 Pairs 0.11365180 -0.44295026 -0.96155558 Total 1.15443933 -0.54253293 -0.58886471 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76253168 Nuclear energy 96.06069849 Kinetic energy 154.09671963 One electron energy -396.21061643 Two electron energy 145.79852155 Virial quotient -1.00165271 Correlation energy -0.58886471 !RSPT2 STATE 1.1 Energy -154.351396386900 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.70399635 Dipole moment /Debye 0.00000000 0.00000000 -1.78926303 !RSPT expec <1.1|H|1.1> -154.292408322123 Correlation energy -0.61171047 !RSPT3 STATE 1.1 Energy -154.374242146702 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 121.78 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02 REAL TIME * 126.80 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 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.61D-05 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.32D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -8.15484906 Zeroth-order total energy: -88.62630332 First-order energy: -64.96712806 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.03880048 -0.01164015 -153.60507153 -0.01164015 -0.54176323 0.39D-01 0.12D+00 0.53 2 1 1 1.15804958 -0.58139771 -154.17482910 -0.56975757 0.00125545 0.17D-03 0.23D-03 1.33 3 1 1 1.15295850 -0.58075001 -154.17418139 0.00064771 -0.00043528 0.20D-05 0.13D-05 2.15 4 1 1 1.15325751 -0.58084614 -154.17427752 -0.00009613 0.00002095 0.18D-07 0.20D-07 2.96 5 1 1 1.15324388 -0.58084213 -154.17427351 0.00000401 -0.00000388 0.36D-09 0.19D-09 3.76 6 1 1 1.15324565 -0.58084265 -154.17427403 -0.00000052 0.00000027 0.40D-11 0.48D-11 4.57 7 1 1 1.15324557 -0.58084263 -154.17427401 0.00000003 -0.00000004 0.14D-12 0.53D-13 5.37 Energies without level shift correction: 7 1 1 1.15324557 -0.53486896 -154.12830034 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00273625 0.00126442 Space S -0.09010985 0.03738780 Space P -0.44202286 0.11459334 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.1% S 14.7% 14.5% P 0.2% 54.7% 3.4% Initialization: 2.0% Other: 4.3% Total CPU: 5.4 seconds ===================================== gnormi= 1.00126442 gnorms= 0.03738780 gnormp= 0.11459334 gnorm= 1.15324557 ecorri= -0.00273625 ecorrs= -0.09010985 ecorrp= -0.44202286 ecorr= -0.58084263 Reference coefficients greater than 0.0500000 ============================================= 222222/00/2220 0.7111446 222222//002220 0.6196067 22222/200/2220 0.1897330 222222/0/02220 -0.1346441 222220/00/2222 -0.1010818 22222/2/002220 0.0868519 22222//0002222 -0.0805207 22222/000/2222 -0.0784917 222220//002222 -0.0757344 2222220/0/2220 -0.0670039 22222//\0/2220 -0.0585217 22222//0022220 0.0542005 22222/0/002222 -0.0514760 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 0.00126442 -0.00273625 0.57489976 Singles 0.03738780 -0.09010985 -0.19571014 Pairs 0.11459334 -0.44202286 -0.96003224 Total 1.15324557 -0.53486896 -0.58084263 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.59343138 Nuclear energy 96.06069849 Kinetic energy 154.29899026 One electron energy -395.52849287 Two electron energy 145.29352038 Virial quotient -0.99919172 Correlation energy -0.58084263 !RSPT2 STATE 1.1 Energy -154.174274007549 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.23831329 Dipole moment /Debye 0.00000000 0.00000000 -0.60569229 !RSPT expec <1.1|H|1.1> -154.118389174908 Correlation energy -0.60540526 !RSPT3 STATE 1.1 Energy -154.198836638029 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 145.52 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02 REAL TIME * 151.00 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -153.54274952 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-04 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -10.06977395 Zeroth-order total energy: -90.54122821 First-order energy: -63.00152131 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.03910005 -0.01173002 -153.55447954 -0.01173002 -0.51154121 0.39D-01 0.11D+00 0.93 2 1 2 1.14688422 -0.56431086 -154.10706038 -0.55258084 -0.00088215 0.48D-04 0.89D-04 1.74 3 1 2 1.14952449 -0.56549150 -154.10824102 -0.00118064 -0.00022594 0.62D-06 0.20D-06 2.55 4 1 2 1.14961740 -0.56552137 -154.10827089 -0.00002987 -0.00000922 0.34D-08 0.38D-08 3.36 5 1 2 1.14962085 -0.56552242 -154.10827195 -0.00000106 -0.00000148 0.64D-10 0.29D-10 4.16 6 1 2 1.14962119 -0.56552252 -154.10827204 -0.00000009 -0.00000010 0.65D-12 0.57D-12 4.96 Energies without level shift correction: 6 1 2 1.14962119 -0.52063616 -154.06338568 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00418970 0.00187705 Space S -0.09723764 0.03983990 Space P -0.41920882 0.10790424 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.9% S 14.1% 13.1% P 0.4% 49.0% 3.4% Initialization: 2.0% Other: 3.0% Total CPU: 5.0 seconds ===================================== gnormi= 1.00187705 gnorms= 0.03983990 gnormp= 0.10790424 gnorm= 1.14962119 ecorri= -0.00418970 ecorrs= -0.09723764 ecorrp= -0.41920882 ecorr= -0.56552252 Reference coefficients greater than 0.0500000 ============================================= 222222//002220 0.7480032 222222/00/2220 -0.6066698 22222/200/2220 -0.1085210 2222220/0/2220 -0.1015406 222220/00/2222 0.0795843 222220//002222 -0.0727809 222222/0/02220 0.0712516 22222//0002222 0.0682847 22222/000/2222 0.0637095 22222///0\2220 -0.0617201 22222200//2220 -0.0595892 222220//022220 -0.0591033 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 0.00187705 -0.00418970 0.55642066 Singles 0.03983990 -0.09723763 -0.21124185 Pairs 0.10790424 -0.41920880 -0.91070133 Total 1.14962119 -0.52063613 -0.56552252 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.54274952 Nuclear energy 96.06069849 Kinetic energy 153.83080590 One electron energy -393.03432228 Two electron energy 142.86535175 Virial quotient -1.00180371 Correlation energy -0.56552252 !RSPT2 STATE 2.1 Energy -154.108272040887 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.32615688 Dipole moment /Debye 0.00000000 0.00000000 0.82895380 !RSPT expec <2.1|H|2.1> -154.057787943110 Correlation energy -0.59209909 !RSPT3 STATE 2.1 Energy -154.134848608652 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 168.86 23.34 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73 0.02 REAL TIME * 174.79 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Triplet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 45 conf 55 CSFs N elec internal: 5999 conf 20433 CSFs N-1 el internal: 4946 conf 29026 CSFs N-2 el internal: 2001 conf 17411 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: 6 ( 0 5 0 1 ) Number of external orbitals: 258 ( 92 47 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -153.51570717 2 -153.54274952 1 -153.59343138 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.37D-03 Number of N-2 electron functions: 188 Number of N-1 electron functions: 29026 Number of internal configurations: 9015 Number of singly external configurations: 1362222 Number of doubly external configurations: 1563188 Total number of contracted configurations: 2934425 Total number of uncontracted configurations: 158244990 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53215275 Zeroth-order valence energy: -10.85531900 Zeroth-order total energy: -91.32677327 First-order energy: -62.18893390 Diagonal Coupling coefficients finished. Storage: 2006317 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 436791 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 1.04032292 -0.01209688 -153.52780404 -0.01209688 -0.50233999 0.40D-01 0.10D+00 1.16 2 1 3 1.14310523 -0.55806751 -154.07377468 -0.54597064 -0.00113932 0.75D-04 0.13D-03 1.97 3 1 3 1.14779182 -0.56006152 -154.07576869 -0.00199401 -0.00021631 0.63D-06 0.43D-06 2.78 4 1 3 1.14802147 -0.56013312 -154.07584029 -0.00007160 -0.00001103 0.50D-08 0.45D-08 3.58 5 1 3 1.14803278 -0.56013655 -154.07584371 -0.00000342 -0.00000151 0.74D-10 0.46D-10 4.39 6 1 3 1.14803362 -0.56013679 -154.07584396 -0.00000025 -0.00000013 0.10D-11 0.73D-12 5.20 7 1 3 1.14803369 -0.56013681 -154.07584398 -0.00000002 -0.00000002 0.18D-13 0.11D-13 6.00 Energies without level shift correction: 7 1 3 1.14803369 -0.51572671 -154.03143387 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00464065 0.00208556 Space S -0.10070578 0.04108850 Space P -0.41038029 0.10485963 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.3% S 13.3% 12.7% P 0.2% 49.2% 3.0% Initialization: 1.7% Other: 3.7% Total CPU: 6.0 seconds ===================================== gnormi= 1.00208556 gnorms= 0.04108850 gnormp= 0.10485963 gnorm= 1.14803369 ecorri= -0.00464065 ecorrs= -0.10070578 ecorrp= -0.41038029 ecorr= -0.56013681 Reference coefficients greater than 0.0500000 ============================================= 222222/0/02220 0.9625247 222222/00/2220 0.1609530 222220/0/02222 -0.1043309 22222200//2220 -0.0800367 22222/00/02222 -0.0704701 222220/0/22220 -0.0592245 22222/2/002220 -0.0581269 22222//0/\2220 -0.0519682 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 0.00208556 -0.00464065 0.55005628 Singles 0.04108850 -0.10070577 -0.21875544 Pairs 0.10485963 -0.41038027 -0.89143765 Total 1.14803369 -0.51572669 -0.56013681 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.51570717 Nuclear energy 96.06069849 Kinetic energy 153.65629039 One electron energy -391.90487702 Two electron energy 141.76833456 Virial quotient -1.00273047 Correlation energy -0.56013681 !RSPT2 STATE 3.1 Energy -154.075843979149 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -1.15657736 Dipole moment /Debye 0.00000000 0.00000000 -2.93953389 !RSPT expec <3.1|H|3.1> -154.027655460551 Correlation energy -0.58773389 !RSPT3 STATE 3.1 Energy -154.103441056275 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 943.40 500 700 610 900 950 970 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 11 31.05 500 610 700 1000 520 2100 2140 2142 2143 2144 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF 2141 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 193.26 24.40 23.34 23.73 16.07 24.38 24.10 23.67 18.04 2.65 12.73 REAL TIME * 199.65 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.103441056275 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -154.10344106 -154.13484861 -154.19883664 -154.37424215 -154.10552788 -154.13724515 -154.20140031 -154.37475871 ********************************************************************************************************************************** Molpro calculation terminated