Working directory : /state/partition1/1195232/molpro.pVYtx2MV04/ Global scratch directory : /state/partition1/1195232/molpro.pVYtx2MV04/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195232/molpro.pVYtx2MV04/ id : irsamc Nodes nprocs compute-14-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation memory,2000,m file,2,thiophene_sa3cas5_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.33342542 -0.09858421 C 0.00000000 -2.33342542 -0.09858421 C 0.00000000 1.34371718 -2.48297725 C 0.00000000 -1.34371718 -2.48297725 S 0.00000000 0.00000000 2.17250692 H 0.00000000 4.29028016 0.44577296 H 0.00000000 -4.29028016 0.44577296 H 0.00000000 2.48760051 -4.16768392 H 0.00000000 -2.48760051 -4.16768392} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,11,1,7,0 wf,44,1,0 wf,44,1,2 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,1,2} {RS3,shift=0.3 wf,44,1,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,1,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,2 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1A1,2A1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:05:47 ********************************************************************************************************************************** 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 thiophene_sa3cas5_avtz_3a1.wfu assigned. Implementation=df Size= 20.11 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 = 44.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.41007060 -0.48324092 0.77593226 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.28288442 _HOMO = 1.40000000 _EHOMO = -0.32520569 _LUMO = 4.20000000 _ELUMO = 0.12596422 _ENERGY(1:3) = -551.42260005 -551.23988645 -551.17433424 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 202.70065094 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 11-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOPHENE/molpro.xml _PGROUP = C2v _TIME = 16:56:30 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 1.64957174 1.64957174 1.64957174 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.40846997 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.01 REAL TIME * 0.20 SEC DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2 Library entry S P aug-cc-pVTZ selected for orbital group 2 Library entry S D aug-cc-pVTZ selected for orbital group 2 Library entry S F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.333425420 -0.098584210 2 C 6.00 0.000000000 -2.333425420 -0.098584210 3 C 6.00 0.000000000 1.343717180 -2.482977250 4 C 6.00 0.000000000 -1.343717180 -2.482977250 5 S 16.00 0.000000000 0.000000000 2.172506920 6 H 1.00 0.000000000 4.290280160 0.445772960 7 H 1.00 0.000000000 -4.290280160 0.445772960 8 H 1.00 0.000000000 2.487600510 -4.167683920 9 H 1.00 0.000000000 -2.487600510 -4.167683920 Bond lengths in Bohr (Angstrom) 1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212 ( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950) 2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149 ( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975) Bond angles 1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489 2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813 4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723 5-2-7 120.23011723 NUCLEAR CHARGE: 44 NUMBER OF PRIMITIVE AOS: 460 NUMBER OF SYMMETRY AOS: 407 NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 202.70065094 Eigenvalues of metric 1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03 2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01 3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04 4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2137.260 MB (compressed) written to integral file ( 61.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.76 SEC, REAL TIME: 9.14 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.52 SEC FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1805.70 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 31.35 31.22 0.01 REAL TIME * 37.19 SEC DISK USED * 6.08 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: 19 ( 11 1 7 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 28 (52 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 2 Number of CSFs: 21 (24 determinants, 50 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 2218 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 -551.27894025 -551.27894025 0.00000000 0.00000001 0.00000000 0.00000000 0.30E-07 4.41 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.13E-08) Final energy: -551.27894025 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 1.00009 3.1 2.00000 0.00000 3 1 s 1.00046 4.1 2.00000 0.00000 5 2 s 0.99853 5.1 2.00000 0.00000 5 1 pz 0.99787 6.1 2.00000 0.00000 1 2 s 0.53973 3 2 s 0.51936 5 3 s 0.43780 7.1 2.00000 0.00000 1 1 pz 0.28536 3 2 s -0.64796 5 3 s 0.62927 8.1 2.00000 0.00000 1 2 s 0.55164 1 1 py 0.30106 3 1 pz 0.26730 3 1 py 0.33787 5 3 s -0.41663 6 1 s 0.52929 9.1 2.00000 0.00000 1 1 py -0.38721 3 1 pz 0.51788 6 1 s -0.37352 8 1 s -0.54139 10.1 2.00000 0.00000 1 1 pz -0.38567 1 1 py -0.26485 3 1 py 0.78653 6 1 s -0.43106 8 1 s 0.36568 11.1 2.00000 0.00000 1 1 pz -0.36541 3 1 pz 0.32623 5 3 s 0.25226 5 2 pz 0.74932 8 1 s -0.31939 1.2 2.00000 0.00000 5 1 px 0.99885 2.2 1.00000 0.00000 1 1 px 0.49213 3 1 px 0.46508 5 2 px 0.44469 3.2 1.00000 0.00000 3 1 px -0.52536 5 2 px 0.77916 4.2 1.00000 0.00000 1 1 px 0.73940 3 1 px -0.49003 5 2 px -0.48452 1.3 2.00000 0.00000 1 1 s 1.00048 2.3 2.00000 0.00000 3 1 s 0.99990 3.3 2.00000 0.00000 5 1 py 0.99505 4.3 2.00000 0.00000 1 2 s 0.74917 3 2 s 0.47260 6 1 s 0.30804 5.3 2.00000 0.00000 1 2 s 0.30002 1 1 pz 0.41017 3 2 s -0.53865 5 2 py 0.30880 6 1 s 0.36955 8 1 s -0.48023 8 3 s 0.31838 6.3 2.00000 0.00000 1 1 py -0.56902 1 1 pz -0.28284 3 1 pz 0.52263 6 1 s -0.55988 8 1 s -0.47771 8 3 s 0.31316 7.3 2.00000 0.00000 1 5 s -0.41204 1 1 py -0.37315 1 1 pz 0.42639 3 4 s 0.25901 3 5 s 0.59424 3 1 pz -0.37280 5 2 py 0.57967 6 1 s -0.36928 8 1 s 0.45160 1.4 1.00000 0.00000 1 1 px 0.72403 3 1 px 0.46364 2.4 1.00000 0.00000 1 1 px -0.54390 3 1 px 0.87143 3 3 px 0.30056 3 4 px 0.30212 CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 0.96407011 222 00 -0.14234853 202 20 -0.07181241 220 02 -0.07068165 b2a ab -0.06385155 a2b ba -0.06385155 2ab ba 0.06318960 2ba ab 0.06318960 200 22 -0.05408831 2ab ab -0.05279096 2ba ba -0.05279096 b2b aa 0.05176337 a2a bb 0.05176337 Energy: -551.42260005 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa 20 0.81969884 -0.53247124 220 aa 0.47528462 0.71489133 a2a 20 -0.20441252 -0.40808355 a2a ba 0.10710766 0.02076070 2aa ab 0.06019840 0.10257299 2ab aa -0.10032077 0.00297139 2aa 02 -0.09467808 0.02797364 202 aa -0.04996680 -0.08132326 2aa ba -0.02366293 -0.07059202 2ba aa 0.06378530 -0.03495235 a2a ab -0.06245821 -0.00420539 ba2 aa 0.05947292 -0.00576411 b2a aa -0.05840800 -0.02304835 022 aa -0.04653958 -0.05591747 a2a 02 0.05581221 0.05485496 aa2 ba -0.02756313 0.05370055 Energy: -551.23988645 -551.17433424 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -551.422600050261 Nuclear energy 202.70065094 Kinetic energy 551.29977521 One electron energy -1159.16195574 Two electron energy 405.03870475 Virial ratio 2.00022279 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.41007060 Dipole moment /Debye 0.00000000 0.00000000 -1.04222722 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -551.239886451491 Nuclear energy 202.70065094 Kinetic energy 551.51967118 One electron energy -1158.59537293 Two electron energy 404.65483554 Virial ratio 1.99949270 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.48324091 Dipole moment /Debye 0.00000000 0.00000000 -1.22819544 Results for state 2.1 Triplet ============================= !MCSCF STATE 2.1 Triplet Energy -551.174334242280 Nuclear energy 202.70065094 Kinetic energy 551.40413455 One electron energy -1158.08954806 Two electron energy 404.21456287 Virial ratio 1.99958325 !MCSCF STATE 2.1 Triplet Dipole moment 0.00000000 0.00000000 0.77593225 Dipole moment /Debye 0.00000000 0.00000000 1.97209388 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1 Singlet|DMZ|1.1 Singlet> -0.410070595797 au = -1.042227224865 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.483240914599 au = -1.228195443726 Debye !MCSCF expec <2.1 Triplet|DMZ|2.1 Triplet> 0.775932246655 au = 1.972093879453 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.00683 5 1 s 1.00003 2.1 2.00000 -11.24833 1 1 s 1.00009 3.1 2.00000 -11.22185 3 1 s 1.00046 4.1 2.00000 -9.00614 5 2 s 0.99853 5.1 2.00000 -6.68622 5 1 pz 0.99787 6.1 2.00000 -1.17029 1 2 s 0.53973 3 2 s 0.51936 5 3 s 0.43780 7.1 2.00000 -0.98439 1 1 pz 0.28536 3 2 s -0.64796 5 3 s 0.62927 8.1 2.00000 -0.76458 1 2 s 0.55164 1 1 py 0.30106 3 1 pz 0.26730 3 1 py 0.33787 5 3 s -0.41663 6 1 s 0.52929 9.1 2.00000 -0.69331 1 1 py -0.38721 3 1 pz 0.51788 6 1 s -0.37352 8 1 s -0.54139 10.1 2.00000 -0.54387 1 1 pz -0.38567 1 1 py -0.26485 3 1 py 0.78653 6 1 s -0.43106 8 1 s 0.36568 11.1 2.00000 -0.48237 1 1 pz -0.36541 3 1 pz 0.32623 5 3 s 0.25226 5 2 pz 0.74932 8 1 s -0.31939 1.2 2.00000 -6.68590 5 1 px 0.99885 2.2 1.90242 -0.50077 1 1 px 0.47609 3 1 px 0.42599 5 2 px 0.51487 3.2 1.64506 -0.30775 3 1 px -0.56620 5 2 px 0.73546 4.2 0.45768 0.07107 1 1 px 0.74656 3 1 px -0.47999 5 2 px -0.48334 1.3 2.00000 -11.24835 1 1 s 1.00048 2.3 2.00000 -11.22085 3 1 s 0.99990 3.3 2.00000 -6.68683 5 1 py 0.99505 4.3 2.00000 -0.97851 1 2 s 0.74917 3 2 s 0.47260 6 1 s 0.30804 5.3 2.00000 -0.74667 1 2 s 0.30002 1 1 pz 0.41017 3 2 s -0.53865 5 2 py 0.30880 6 1 s 0.36955 8 1 s -0.48023 8 3 s 0.31838 6.3 2.00000 -0.57019 1 1 py -0.56902 1 1 pz -0.28284 3 1 pz 0.52263 6 1 s -0.55988 8 1 s -0.47771 8 3 s 0.31316 7.3 2.00000 -0.52682 1 5 s -0.41204 1 1 py -0.37315 1 1 pz 0.42639 3 4 s 0.25901 3 5 s 0.59424 3 1 pz -0.37280 5 2 py 0.57967 6 1 s -0.36928 8 1 s 0.45160 1.4 1.69003 -0.29146 1 1 px 0.73565 3 1 px 0.44464 2.4 0.30480 0.18794 1 1 px -0.52807 3 1 px 0.88128 3 3 px 0.30064 3 4 px 0.30259 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 (Singlet) ======================================= 220 20 0.96423020 222 00 -0.14234853 202 20 -0.07255243 220 02 -0.07016014 2ab ba 0.06801975 2ba ab 0.06801975 200 22 -0.06061005 a2b ba -0.05836162 b2a ab -0.05836162 2ba ba -0.05329323 2ab ab -0.05329323 a2a bb 0.05069348 b2b aa 0.05069348 Energy: -551.42260005 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa 20 0.83134290 -0.49990572 220 aa 0.47305853 0.71453716 a2a 20 -0.13148964 -0.45072769 a2a ba 0.10884766 0.02537363 2ab aa -0.10599622 -0.00363337 2aa 02 -0.09643366 0.02667627 2aa ab 0.08544407 0.09155267 202 aa -0.05586575 -0.08278952 2ba aa 0.07290459 -0.02646138 2aa ba -0.05235244 -0.06145792 a2a ab -0.06105337 -0.00642149 b2a aa -0.06021145 -0.03618038 ba2 aa 0.05674602 -0.00825097 a2a 02 0.04410913 0.05645595 022 aa -0.03841454 -0.05409703 aa2 ba -0.02742090 0.05334477 Energy: -551.23988645 -551.17433424 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 39.24 7.89 31.22 0.01 REAL TIME * 45.91 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.76 sec, npass= 1 Memory used: 3.61 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42260005 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -17.20778558 Zeroth-order total energy: -457.74583421 First-order energy: -93.67676584 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04871390 -0.01461417 -551.43721422 -0.01461417 -0.71318316 0.49D-01 0.17D+00 4.11 2 1 1 1.21936604 -0.77790166 -552.20050171 -0.76328749 0.00120392 0.56D-04 0.83D-04 4.47 3 1 1 1.21805876 -0.77780309 -552.20040314 0.00009857 -0.00018091 0.29D-06 0.90D-07 4.84 4 1 1 1.21813665 -0.77782714 -552.20042720 -0.00002405 0.00000326 0.59D-09 0.79D-09 5.21 5 1 1 1.21813448 -0.77782649 -552.20042654 0.00000065 -0.00000049 0.59D-11 0.16D-11 5.57 6 1 1 1.21813462 -0.77782654 -552.20042659 -0.00000004 0.00000001 0.18D-13 0.25D-13 5.95 Energies without level shift correction: 6 1 1 1.21813462 -0.71238615 -552.13498620 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00216817 0.00104683 Space S -0.10527305 0.04750706 Space P -0.60494493 0.16958072 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 2.4% 1.3% P 0.3% 19.7% 5.2% Initialization: 67.7% Other: 2.9% Total CPU: 6.0 seconds ===================================== gnormi= 1.00104683 gnorms= 0.04750706 gnormp= 0.16958072 gnorm= 1.21813462 ecorri= -0.00216817 ecorrs= -0.10527305 ecorrp= -0.60494493 ecorr= -0.77782654 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9642302 222222222222200 -0.1423484 2222222/\2222/\ -0.1213131 222222/2/2222\\ 0.0878036 222222202222220 -0.0725523 222222220222202 -0.0701599 222222/2\2222/\ 0.0660297 222222200222222 -0.0606100 222222/\0222222 -0.0537923 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 0.00104683 -0.00216817 0.77309185 Singles 0.04750706 -0.10527305 -0.22988704 Pairs 0.16958072 -0.60494492 -1.32103134 Total 1.21813462 -0.71238614 -0.77782654 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42260005 Nuclear energy 202.70065094 Kinetic energy 551.65863747 One electron energy -1158.64504208 Two electron energy 403.74396455 Virial quotient -1.00098211 Correlation energy -0.77782654 !RSPT2 STATE 1.1 Energy -552.200426586195 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.33713245 Dipole moment /Debye 0.00000000 0.00000000 -0.85684909 !RSPT expec <1.1|H|1.1> -552.080920731260 Correlation energy -0.80192321 !RSPT3 STATE 1.1 Energy -552.224523257169 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 57.92 18.67 7.89 31.22 0.01 REAL TIME * 65.78 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.23988645 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -16.72855335 Zeroth-order total energy: -457.26660199 First-order energy: -93.97328446 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.05927719 -0.01778316 -551.25766961 -0.01778316 -0.72860876 0.59D-01 0.18D+00 0.19 2 1 1 1.23620508 -0.79900080 -552.03888725 -0.78121765 0.00096579 0.80D-04 0.79D-04 0.69 3 1 1 1.23546831 -0.79907005 -552.03895650 -0.00006925 -0.00015390 0.53D-06 0.19D-06 1.19 4 1 1 1.23556694 -0.79910056 -552.03898701 -0.00003051 0.00000366 0.36D-08 0.22D-08 1.68 5 1 1 1.23556552 -0.79910014 -552.03898659 0.00000042 -0.00000062 0.51D-10 0.17D-10 2.18 6 1 1 1.23556579 -0.79910022 -552.03898667 -0.00000008 0.00000002 0.63D-12 0.29D-12 2.68 Energies without level shift correction: 6 1 1 1.23556579 -0.72843048 -551.96831693 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00166115 0.00085528 Space S -0.11066961 0.05808095 Space P -0.61609973 0.17662956 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 7.5% 7.5% P 0.7% 61.6% 11.9% Initialization: 4.1% Other: 5.6% Total CPU: 2.7 seconds ===================================== gnormi= 1.00085528 gnorms= 0.05808095 gnormp= 0.17662956 gnorm= 1.23556579 ecorri= -0.00166115 ecorrs= -0.11066961 ecorrp= -0.61609973 ecorr= -0.79910022 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.8313430 2222222202222// 0.4730584 222222/2/222220 -0.1314895 2222222/\2222// -0.1265019 222222/2/2222\/ 0.1083857 2222222//2222/\ 0.0986622 2222222//222202 -0.0964332 222222/2/2222/\ -0.0704984 222222/\22222// -0.0583238 2222222022222// -0.0558654 222222/2\2222// 0.0513561 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 0.00085528 -0.00166115 0.79545559 Singles 0.05808095 -0.11066960 -0.24281275 Pairs 0.17662956 -0.61609972 -1.35174305 Total 1.23556579 -0.72843047 -0.79910022 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.23988645 Nuclear energy 202.70065094 Kinetic energy 551.93272207 One electron energy -1158.21323762 Two electron energy 403.47360001 Virial quotient -1.00019253 Correlation energy -0.79910022 !RSPT2 STATE 1.1 Energy -552.038986671650 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.39377502 Dipole moment /Debye 0.00000000 0.00000000 -1.00081071 !RSPT expec <1.1|H|1.1> -551.894362591771 Correlation energy -0.80864832 !RSPT3 STATE 1.1 Energy -552.048534772018 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 75.31 17.38 18.67 7.89 31.22 0.01 REAL TIME * 84.04 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -551.17433424 1 -551.23988645 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.29D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -16.50556497 Zeroth-order total energy: -457.04361361 First-order energy: -94.13072064 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.07375033 -0.02212510 -551.19645934 -0.02212510 -0.75109646 0.74D-01 0.18D+00 0.23 2 1 2 1.25058442 -0.82342110 -551.99775534 -0.80129600 0.00190727 0.28D-03 0.17D-03 0.73 3 1 2 1.24956078 -0.82379366 -551.99812790 -0.00037257 -0.00030124 0.34D-05 0.17D-05 1.22 4 1 2 1.24985223 -0.82388588 -551.99822013 -0.00009222 0.00001694 0.10D-06 0.20D-07 1.72 5 1 2 1.24984659 -0.82388427 -551.99821851 0.00000162 -0.00000256 0.24D-08 0.66D-09 2.21 6 1 2 1.24984839 -0.82388481 -551.99821905 -0.00000054 0.00000026 0.95D-10 0.14D-10 2.71 7 1 2 1.24984836 -0.82388480 -551.99821904 0.00000001 -0.00000005 0.25D-11 0.51D-12 3.20 Energies without level shift correction: 7 1 2 1.24984836 -0.74893029 -551.92326453 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00187745 0.00100232 Space S -0.12704959 0.07089834 Space P -0.62000325 0.17794771 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.9% S 6.9% 7.2% P 0.6% 62.2% 11.9% Initialization: 3.8% Other: 5.6% Total CPU: 3.2 seconds ===================================== gnormi= 1.00100232 gnorms= 0.07089834 gnormp= 0.17794771 gnorm= 1.24984836 ecorri= -0.00187745 ecorrs= -0.12704959 ecorrp= -0.62000325 ecorr= -0.82388480 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.7145373 2222222//222220 -0.4999057 222222/2/222220 -0.4507275 2222222//2222/\ 0.1057158 2222222022222// -0.0827894 222222/2/222202 0.0564561 222222//22222\/ 0.0554358 2222220222222// -0.0540971 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 0.00100232 -0.00187745 0.81975410 Singles 0.07089834 -0.12704960 -0.27952997 Pairs 0.17794771 -0.62000325 -1.36410894 Total 1.24984836 -0.74893029 -0.82388480 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.17433424 Nuclear energy 202.70065094 Kinetic energy 551.84040080 One electron energy -1157.74640407 Two electron energy 403.04753408 Virial quotient -1.00028599 Correlation energy -0.82388480 !RSPT2 STATE 2.1 Energy -551.998219044224 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.60088165 Dipole moment /Debye 0.00000000 0.00000000 1.52718878 !RSPT expec <2.1|H|2.1> -551.836253359061 Correlation energy -0.82729855 !RSPT3 STATE 2.1 Energy -552.001632793514 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 93.27 17.97 17.38 18.67 7.89 31.22 0.01 REAL TIME * 102.93 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42260005 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -10.77586250 Zeroth-order total energy: -451.31391113 First-order energy: -100.10868892 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04657131 -0.01397139 -551.43657144 -0.01397139 -0.71027415 0.47D-01 0.17D+00 0.20 2 1 1 1.21654425 -0.77424773 -552.19684778 -0.76027634 0.00113500 0.44D-04 0.78D-04 0.57 3 1 1 1.21527879 -0.77414473 -552.19674478 0.00010300 -0.00017039 0.24D-06 0.77D-07 0.94 4 1 1 1.21535160 -0.77416718 -552.19676723 -0.00002245 0.00000284 0.42D-09 0.67D-09 1.30 5 1 1 1.21534969 -0.77416661 -552.19676666 0.00000057 -0.00000044 0.45D-11 0.13D-11 1.67 6 1 1 1.21534981 -0.77416664 -552.19676669 -0.00000003 0.00000001 0.12D-13 0.20D-13 2.04 Energies without level shift correction: 6 1 1 1.21534981 -0.70956170 -552.13216175 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00212771 0.00100396 Space S -0.10344575 0.04551512 Space P -0.60398823 0.16883073 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.9% 3.9% P 1.0% 57.4% 14.7% Initialization: 5.9% Other: 8.8% Total CPU: 2.0 seconds ===================================== gnormi= 1.00100396 gnorms= 0.04551512 gnormp= 0.16883073 gnorm= 1.21534981 ecorri= -0.00212771 ecorrs= -0.10344575 ecorrp= -0.60398823 ecorr= -0.77416664 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9642302 222222222222200 -0.1423484 2222222/\2222/\ -0.1213131 222222/2/2222\\ 0.0878036 222222202222220 -0.0725523 222222220222202 -0.0701599 222222/2\2222/\ 0.0660297 222222200222222 -0.0606100 222222/\0222222 -0.0537923 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 0.00100396 -0.00212771 0.76952376 Singles 0.04551512 -0.10344575 -0.22572879 Pairs 0.16883073 -0.60398823 -1.31796161 Total 1.21534981 -0.70956169 -0.77416664 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42260005 Nuclear energy 202.70065094 Kinetic energy 551.66629497 One electron energy -1158.67689793 Two electron energy 403.77948030 Virial quotient -1.00096158 Correlation energy -0.77416664 !RSPT2 STATE 1.1 Energy -552.196766689904 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.34888048 Dipole moment /Debye 0.00000000 0.00000000 -0.88670765 !RSPT expec <1.1|H|1.1> -552.082128678441 Correlation energy -0.80155799 !RSPT3 STATE 1.1 Energy -552.224158036871 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 108.01 14.74 17.97 17.38 18.67 7.89 31.22 0.01 REAL TIME * 118.48 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.23988645 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -10.60459925 Zeroth-order total energy: -451.14264788 First-order energy: -100.09723857 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.04705892 -0.01411768 -551.25400413 -0.01411768 -0.71286811 0.47D-01 0.17D+00 0.20 2 1 1 1.21946040 -0.77846816 -552.01835461 -0.76435048 0.00080578 0.47D-04 0.58D-04 0.69 3 1 1 1.21881838 -0.77850735 -552.01839380 -0.00003919 -0.00011321 0.20D-06 0.93D-07 1.18 4 1 1 1.21889968 -0.77853224 -552.01841869 -0.00002490 0.00000207 0.69D-09 0.69D-09 1.69 5 1 1 1.21889871 -0.77853195 -552.01841840 0.00000029 -0.00000032 0.68D-11 0.25D-11 2.18 6 1 1 1.21889886 -0.77853200 -552.01841845 -0.00000005 0.00000001 0.31D-13 0.37D-13 2.67 Energies without level shift correction: 6 1 1 1.21889886 -0.71286234 -551.95274879 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00152626 0.00071513 Space S -0.10110189 0.04623755 Space P -0.61023419 0.17194617 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 6.7% 7.5% P 0.7% 62.2% 11.6% Initialization: 4.5% Other: 6.0% Total CPU: 2.7 seconds ===================================== gnormi= 1.00071513 gnorms= 0.04623755 gnormp= 0.17194617 gnorm= 1.21889886 ecorri= -0.00152626 ecorrs= -0.10110189 ecorrp= -0.61023419 ecorr= -0.77853200 Reference coefficients greater than 0.0500000 ============================================= 2222222//222220 0.8313430 2222222202222// 0.4730584 222222/2/222220 -0.1314895 2222222/\2222// -0.1265019 222222/2/2222\/ 0.1083857 2222222//2222/\ 0.0986622 2222222//222202 -0.0964332 222222/2/2222/\ -0.0704984 222222/\22222// -0.0583238 2222222022222// -0.0558654 222222/2\2222// 0.0513561 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 0.00071513 -0.00152626 0.77519825 Singles 0.04623755 -0.10110189 -0.22083101 Pairs 0.17194617 -0.61023418 -1.33289925 Total 1.21889886 -0.71286233 -0.77853200 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.23988645 Nuclear energy 202.70065094 Kinetic energy 551.92943409 One electron energy -1158.24585361 Two electron energy 403.52678421 Virial quotient -1.00016122 Correlation energy -0.77853200 !RSPT2 STATE 1.1 Energy -552.018418449583 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.40836404 Dipole moment /Debye 0.00000000 0.00000000 -1.03788988 !RSPT expec <1.1|H|1.1> -551.900553961149 Correlation energy -0.80528687 !RSPT3 STATE 1.1 Energy -552.045173322392 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 125.39 17.38 14.74 17.97 17.38 18.67 7.89 31.22 0.01 REAL TIME * 136.73 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 15 conf 21 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2031 conf 8499 CSFs N-2 el internal: 1290 conf 12125 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -551.17433424 1 -551.23988645 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.34D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8499 Number of internal configurations: 850 Number of singly external configurations: 506826 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3103966 Total number of uncontracted configurations: 146218384 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.29D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23869958 Zeroth-order valence energy: -10.41014808 Zeroth-order total energy: -450.94819671 First-order energy: -100.22613753 Diagonal Coupling coefficients finished. Storage: 627771 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308892 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 1.05537556 -0.01661267 -551.19094691 -0.01661267 -0.73168716 0.55D-01 0.17D+00 0.22 2 1 2 1.22809284 -0.79793125 -551.97226549 -0.78131858 0.00149674 0.14D-03 0.12D-03 0.71 3 1 2 1.22714086 -0.79816720 -551.97250144 -0.00023595 -0.00019635 0.58D-06 0.66D-06 1.20 4 1 2 1.22738636 -0.79824300 -551.97257724 -0.00007580 0.00000821 0.85D-08 0.32D-08 1.69 5 1 2 1.22738153 -0.79824157 -551.97257581 0.00000143 -0.00000088 0.50D-10 0.58D-10 2.20 6 1 2 1.22738266 -0.79824191 -551.97257615 -0.00000034 0.00000006 0.10D-11 0.38D-12 2.68 7 1 2 1.22738262 -0.79824190 -551.97257614 0.00000001 -0.00000001 0.77D-14 0.74D-14 3.17 Energies without level shift correction: 7 1 2 1.22738262 -0.73002711 -551.90436135 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00170766 0.00082139 Space S -0.11471393 0.05372563 Space P -0.61360552 0.17283561 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 7.3% 7.3% P 0.6% 62.5% 11.7% Initialization: 3.8% Other: 5.4% Total CPU: 3.2 seconds ===================================== gnormi= 1.00082139 gnorms= 0.05372563 gnormp= 0.17283561 gnorm= 1.22738262 ecorri= -0.00170766 ecorrs= -0.11471393 ecorrp= -0.61360552 ecorr= -0.79824190 Reference coefficients greater than 0.0500000 ============================================= 2222222202222// 0.7145373 2222222//222220 -0.4999057 222222/2/222220 -0.4507275 2222222//2222/\ 0.1057158 2222222022222// -0.0827894 222222/2/222202 0.0564561 222222//22222\/ 0.0554358 2222220222222// -0.0540971 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 0.00082139 -0.00170766 0.79450744 Singles 0.05372563 -0.11471393 -0.25086592 Pairs 0.17283561 -0.61360552 -1.34188341 Total 1.22738262 -0.73002710 -0.79824190 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.17433424 Nuclear energy 202.70065094 Kinetic energy 551.84747289 One electron energy -1157.80644937 Two electron energy 403.13322229 Virial quotient -1.00022670 Correlation energy -0.79824190 !RSPT2 STATE 2.1 Energy -551.972576138226 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.63294114 Dipole moment /Debye 0.00000000 0.00000000 1.60867055 !RSPT expec <2.1|H|2.1> -551.844483423140 Correlation energy -0.82252946 !RSPT3 STATE 2.1 Energy -551.996863706575 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 143.23 17.84 17.38 14.74 17.97 17.38 18.67 7.89 31.22 0.01 REAL TIME * 155.52 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.996863706575 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -551.99686371 -552.04517332 -552.22415804 -552.00163279 -552.04853477 -552.22452326 -551.17433424 ********************************************************************************************************************************** Molpro calculation terminated