Working directory : /state/partition1/1198741/molpro.bz6ZucqrTe/ Global scratch directory : /state/partition1/1198741/molpro.bz6ZucqrTe/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198741/molpro.bz6ZucqrTe/ id : irsamc Nodes nprocs compute-1-4.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 ***,thioacetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including s memory,2000,m file,2,thioacet_sa2cas4_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 0.68476030 C 0.00000000 2.38541696 2.20685096 C 0.00000000 -2.38541696 2.20685096 S 0.00000000 0.00000000 -2.39920303 H 0.00000000 4.04609254 1.00090614 H 0.00000000 -4.04609254 1.00090614 H 1.65894780 2.42602225 3.43712000 H -1.65894780 2.42602225 3.43712000 H 1.65894780 -2.42602225 3.43712000 H -1.65894780 -2.42602225 3.43712000} BASIS=AVTZ INT {MULTI occ,11,4,6,1 closed,9,2,6,1 wf,40,1,0 wf,40,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,40,1,0} {RS3,shift=0.3 wf,40,1,2} {RS3,shift=0.3,ipea=0.25 wf,40,1,0} {RS3,shift=0.3,ipea=0.25 wf,40,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.14 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thioacetone, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation i 64 bit serial version DATE: 09-Feb-22 TIME: 11:37:07 ********************************************************************************************************************************** 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 thioacet_sa2cas4_avtz_3a1.wfu assigned. Implementation=df Size= 20.06 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 = 40.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 1.01341316 0.71159816 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.27661758 _HOMO = 6.30000000 _EHOMO = -0.32880957 _LUMO = 4.20000000 _ELUMO = 0.07752706 _ENERGY(1:2) = -514.71825398 -514.58899683 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 153.01359058 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 03-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOACETONE/molpro.xml _PGROUP = C2v _TIME = 12:59:27 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -11.21707147 -11.21707147 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 7.95381712 7.95381712 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.06 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.19 0.02 REAL TIME * 0.41 SEC DISK USED * 31.55 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 0.000000000 0.684760300 2 C 6.00 0.000000000 2.385416960 2.206850960 3 C 6.00 0.000000000 -2.385416960 2.206850960 4 S 16.00 0.000000000 0.000000000 -2.399203030 5 H 1.00 0.000000000 4.046092540 1.000906140 6 H 1.00 0.000000000 -4.046092540 1.000906140 7 H 1.00 1.658947800 2.426022250 3.437120000 8 H 1.00 -1.658947800 2.426022250 3.437120000 9 H 1.00 1.658947800 -2.426022250 3.437120000 10 H 1.00 -1.658947800 -2.426022250 3.437120000 Bond lengths in Bohr (Angstrom) 1-2 2.829659706 1-3 2.829659706 1-4 3.083963330 2-5 2.052351405 2-7 2.065748897 ( 1.497391431) ( 1.497391431) ( 1.631963114) ( 1.086057592) ( 1.093147240) 2- 8 2.065748897 3- 6 2.052351405 3- 9 2.065748897 3-10 2.065748897 ( 1.093147240) ( 1.086057592) ( 1.093147240) ( 1.093147240) Bond angles 1-2-5 111.47250257 1-2-7 109.68955013 1-2-8 109.68955013 1-3-6 111.47250257 1- 3- 9 109.68955013 1- 3-10 109.68955013 2- 1- 3 114.91760385 2- 1- 4 122.54119807 3-1-4 122.54119807 5-2-7 109.51408728 5-2-8 109.51408728 6-3-9 109.51408728 6- 3-10 109.51408728 7- 2- 8 106.84918407 9- 3-10 106.84918407 NUCLEAR CHARGE: 40 NUMBER OF PRIMITIVE AOS: 447 NUMBER OF SYMMETRY AOS: 399 NUMBER OF CONTRACTIONS: 326 ( 109A1 + 69B1 + 92B2 + 56A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 7 ( 4A1 + 1B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 ) NUCLEAR REPULSION ENERGY 153.01359058 Eigenvalues of metric 1 0.222E-04 0.395E-04 0.480E-04 0.798E-04 0.108E-03 0.124E-03 0.563E-03 0.598E-03 2 0.786E-04 0.622E-03 0.736E-03 0.827E-03 0.119E-02 0.279E-02 0.378E-02 0.409E-02 3 0.115E-04 0.232E-04 0.259E-04 0.108E-03 0.148E-03 0.342E-03 0.527E-03 0.763E-03 4 0.583E-04 0.275E-03 0.572E-03 0.788E-03 0.178E-02 0.293E-02 0.433E-02 0.485E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2201.223 MB (compressed) written to integral file ( 60.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 359679952. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31995315 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 453795560. AND WROTE 356287390. INTEGRALS IN 1025 RECORDS. CPU TIME: 11.02 SEC, REAL TIME: 18.42 SEC SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.87 SEC, REAL TIME: 17.72 SEC FILE SIZES: FILE 1: 2233.6 MBYTE, FILE 4: 4299.2 MBYTE, TOTAL: 6532.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1775.80 500 700 610 900 950 970 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 20.06 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 53.33 53.14 0.02 REAL TIME * 97.96 SEC DISK USED * 6.10 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: 18 ( 9 2 6 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 7 (8 determinants, 16 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1931 ( 22 closed/active, 1583 closed/virtual, 0 active/active, 326 active/virtual ) Total number of variables: 1959 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 -514.65362541 -514.65362541 -0.00000000 0.00000000 0.00000000 0.00000000 0.82E-08 6.31 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.85E-10) Final energy: -514.65362541 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 0.99986 3.1 2.00000 0.00000 2 1 s 1.00092 4.1 2.00000 0.00000 4 2 s 0.99835 5.1 2.00000 0.00000 4 1 pz 0.99618 6.1 2.00000 0.00000 1 2 s 0.44264 2 2 s 0.69238 7 1 s 0.35737 7.1 2.00000 0.00000 4 3 s 0.89958 8.1 2.00000 0.00000 1 2 s -0.50447 1 1 pz -0.28389 2 1 py 0.52924 5 1 s 0.43744 7 1 s 0.37299 9.1 2.00000 0.00000 2 1 pz 0.60810 5 1 s -0.62222 5 3 s 0.27985 7 1 s 0.53535 10.1 1.00000 0.00000 1 2 s 0.42735 1 1 pz -0.56524 1 3 pz 0.28582 4 2 pz 0.69548 11.1 1.00000 0.00000 1 2 s -0.89283 1 4 s -0.58494 1 5 s -0.36080 1 1 pz 1.03904 4 3 s 0.51356 4 5 s 0.50649 4 6 s 0.49711 4 2 pz 1.48880 1.2 2.00000 0.00000 4 1 px 0.99666 2.2 2.00000 0.00000 2 1 px 0.63303 7 1 s 0.80506 7 3 s -0.42002 3.2 1.00000 0.00000 1 1 px 0.51371 4 2 px 0.73116 4.2 1.00000 0.00000 1 1 px 0.78505 4 2 px -0.71226 7 1 s -0.26836 1.3 2.00000 0.00000 2 1 s 1.00030 2.3 2.00000 0.00000 4 1 py 0.99909 3.3 2.00000 0.00000 1 1 py 0.25470 2 2 s 0.80186 5 1 s 0.36929 7 1 s 0.47682 4.3 2.00000 0.00000 1 1 py -0.42032 2 4 s 0.29981 2 1 pz 0.61205 5 1 s -0.26679 7 1 s 0.58522 7 3 s -0.29011 5.3 2.00000 0.00000 1 1 py -0.42582 2 4 s 0.37596 2 1 py 0.66692 5 1 s 0.69962 5 3 s -0.32743 6.3 2.00000 0.00000 4 2 py 0.91223 1.4 2.00000 0.00000 2 1 px 0.67381 7 1 s 0.85884 7 3 s -0.33698 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.97109385 20 02 -0.19580141 02 20 -0.07274716 ab ba -0.06103266 ba ab -0.06103266 Energy: -514.71825398 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99449585 02 aa -0.08470287 aa 20 -0.05027722 Energy: -514.58899683 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -514.718253980151 Nuclear energy 153.01359058 Kinetic energy 514.68271349 One electron energy -1010.75456090 Two electron energy 343.02271634 Virial ratio 2.00006905 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 1.01341316 Dipole moment /Debye 0.00000000 0.00000000 2.57567061 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -514.588996833244 Nuclear energy 153.01359058 Kinetic energy 514.91909417 One electron energy -1010.40314752 Two electron energy 342.80056012 Virial ratio 1.99935893 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 0.71159817 Dipole moment /Debye 0.00000000 0.00000000 1.80858368 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> 1.013413157635 au = 2.575670613183 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> 0.711598169677 au = 1.808583676089 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.94642 4 1 s 1.00003 2.1 2.00000 -11.26638 1 1 s 0.99986 3.1 2.00000 -11.22966 2 1 s 1.00092 4.1 2.00000 -8.95043 4 2 s 0.99835 5.1 2.00000 -6.63044 4 1 pz 0.99618 6.1 2.00000 -1.05776 1 2 s 0.44264 2 2 s 0.69238 7 1 s 0.35737 7.1 2.00000 -0.86442 4 3 s 0.89958 8.1 2.00000 -0.69711 1 2 s -0.50447 1 1 pz -0.28389 2 1 py 0.52924 5 1 s 0.43744 7 1 s 0.37299 9.1 2.00000 -0.58173 2 1 pz 0.60810 5 1 s -0.62222 5 3 s 0.27985 7 1 s 0.53535 10.1 1.97863 -0.65447 1 2 s 0.42689 1 1 pz -0.56471 1 3 pz 0.28576 4 2 pz 0.69625 11.1 0.02134 0.56061 1 2 s -0.89305 1 4 s -0.58494 1 5 s -0.36072 1 1 pz 1.03933 4 3 s 0.51354 4 5 s 0.50649 4 6 s 0.49708 4 2 pz 1.48844 1.2 2.00000 -6.63036 4 1 px 0.99666 2.2 2.00000 -0.59907 2 1 px 0.63303 7 1 s 0.80506 7 3 s -0.42002 3.2 1.45340 -0.31941 1 1 px 0.47203 4 2 px 0.76735 4.2 0.54664 0.01760 1 1 px 0.81080 4 2 px -0.67312 7 1 s -0.27908 1.3 2.00000 -11.22968 2 1 s 1.00030 2.3 2.00000 -6.62848 4 1 py 0.99909 3.3 2.00000 -0.95476 1 1 py 0.25470 2 2 s 0.80186 5 1 s 0.36929 7 1 s 0.47682 4.3 2.00000 -0.59667 1 1 py -0.42032 2 4 s 0.29981 2 1 pz 0.61205 5 1 s -0.26679 7 1 s 0.58522 7 3 s -0.29011 5.3 2.00000 -0.51449 1 1 py -0.42582 2 4 s 0.37596 2 1 py 0.66692 5 1 s 0.69962 5 3 s -0.32743 6.3 2.00000 -0.34854 4 2 py 0.91223 1.4 2.00000 -0.54889 2 1 px 0.67381 7 1 s 0.85884 7 3 s -0.33698 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) ======================================= 20 20 0.96766197 20 02 -0.19239093 02 20 -0.07234578 20 ba -0.06309980 20 ab 0.06309980 ba ab -0.06038307 ab ba -0.06038307 Energy: -514.71825398 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99450783 02 aa -0.08471485 Energy: -514.58899683 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1854.78 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 64.71 11.37 53.14 0.02 REAL TIME * 110.46 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.07 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.71825398 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 194088 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2480090 Total number of uncontracted configurations: 31963682 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90012066 Zeroth-order valence energy: -15.57151213 Zeroth-order total energy: -437.45804221 First-order energy: -77.26021177 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02770405 -0.00831121 -514.72656519 -0.00831121 -0.58619024 0.28D-01 0.14D+00 5.69 2 1 1 1.17483614 -0.64369704 -515.36195102 -0.63538582 -0.00098467 0.31D-03 0.20D-03 6.03 3 1 1 1.17639462 -0.64570483 -515.36395881 -0.00200780 -0.00106619 0.13D-04 0.43D-05 6.38 4 1 1 1.17666688 -0.64583627 -515.36409025 -0.00013144 -0.00002406 0.50D-06 0.23D-06 6.72 5 1 1 1.17672419 -0.64585571 -515.36410969 -0.00001944 -0.00003365 0.27D-07 0.11D-07 7.06 6 1 1 1.17673473 -0.64585893 -515.36411291 -0.00000322 -0.00000137 0.16D-08 0.60D-09 7.40 7 1 1 1.17673735 -0.64585976 -515.36411374 -0.00000083 -0.00000141 0.93D-10 0.43D-10 7.75 8 1 1 1.17673790 -0.64585989 -515.36411387 -0.00000013 -0.00000009 0.70D-11 0.24D-11 8.09 Energies without level shift correction: 8 1 1 1.17673790 -0.59283852 -515.31109250 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00407270 0.00216782 Space S -0.07009443 0.02912150 Space P -0.51867139 0.14544858 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.1% S 1.6% 1.0% P 0.5% 14.5% 8.5% Initialization: 69.2% Other: 4.6% Total CPU: 8.1 seconds ===================================== gnormi= 1.00216782 gnorms= 0.02912150 gnormp= 0.14544858 gnorm= 1.17673790 ecorri= -0.00407270 ecorrs= -0.07009443 ecorrp= -0.51867139 ecorr= -0.64585989 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9676620 22222020222222 -0.1923909 2222/\2/\22222 0.1001763 2222202/\22222 0.0892366 22220222022222 -0.0723458 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 0.00216782 -0.00407267 0.63698586 Singles 0.02912150 -0.07009435 -0.15272677 Pairs 0.14544858 -0.51867134 -1.13011898 Total 1.17673790 -0.59283836 -0.64585989 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.71825398 Nuclear energy 153.01359058 Kinetic energy 514.97239858 One electron energy -1010.36994281 Two electron energy 341.99223837 Virial quotient -1.00076065 Correlation energy -0.64585989 !RSPT2 STATE 1.1 Energy -515.364113866091 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.01752737 Dipole moment /Debye 0.00000000 0.00000000 2.58612721 !RSPT expec <1.1|H|1.1> -515.297723998975 Correlation energy -0.68188437 !RSPT3 STATE 1.1 Energy -515.400138349158 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1854.78 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 87.63 22.91 11.37 53.14 0.02 REAL TIME * 135.17 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.58899683 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 259142 Number of doubly external configurations: 2236612 Total number of contracted configurations: 2496057 Total number of uncontracted configurations: 43608289 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90012066 Zeroth-order valence energy: -15.06256092 Zeroth-order total energy: -436.94909100 First-order energy: -77.63990584 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 287185 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 1.03122529 -0.00936759 -514.59836442 -0.00936759 -0.59511678 0.31D-01 0.15D+00 0.23 2 1 1 1.18087218 -0.65185941 -515.24085625 -0.64249183 -0.00071338 0.47D-03 0.23D-03 0.61 3 1 1 1.18237347 -0.65417670 -515.24317353 -0.00231728 -0.00136094 0.20D-04 0.49D-05 0.98 4 1 1 1.18267268 -0.65433267 -515.24332951 -0.00015597 -0.00002050 0.79D-06 0.35D-06 1.36 5 1 1 1.18275644 -0.65436096 -515.24335779 -0.00002829 -0.00004858 0.48D-07 0.15D-07 1.75 6 1 1 1.18276886 -0.65436480 -515.24336163 -0.00000383 -0.00000183 0.26D-08 0.11D-08 2.13 7 1 1 1.18277298 -0.65436608 -515.24336291 -0.00000128 -0.00000222 0.18D-09 0.62D-10 2.51 8 1 1 1.18277366 -0.65436625 -515.24336308 -0.00000017 -0.00000014 0.12D-10 0.48D-11 2.89 9 1 1 1.18277390 -0.65436630 -515.24336314 -0.00000006 -0.00000012 0.97D-12 0.33D-12 3.27 Energies without level shift correction: 9 1 1 1.18277390 -0.59953413 -515.18853097 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00293347 0.00193530 Space S -0.07377422 0.03272003 Space P -0.52282645 0.14811856 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 5.2% 4.6% P 1.2% 48.6% 22.9% Initialization: 4.0% Other: 12.8% Total CPU: 3.3 seconds ===================================== gnormi= 1.00193530 gnorms= 0.03272003 gnormp= 0.14811856 gnorm= 1.18277390 ecorri= -0.00293347 ecorrs= -0.07377422 ecorrp= -0.52282645 ecorr= -0.65436630 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9945078 2222022//22222 -0.0847148 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 0.00193530 -0.00293346 0.64796276 Singles 0.03272003 -0.07377420 -0.16104289 Pairs 0.14811856 -0.52282644 -1.14128618 Total 1.18277390 -0.59953410 -0.65436630 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.58899683 Nuclear energy 153.01359058 Kinetic energy 515.25502484 One electron energy -1010.11348141 Two electron energy 341.85652770 Virial quotient -0.99997737 Correlation energy -0.65436630 !RSPT2 STATE 1.1 Energy -515.243363137321 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.72585690 Dipole moment /Debye 0.00000000 0.00000000 1.84482339 !RSPT expec <1.1|H|1.1> -515.168305358829 Correlation energy -0.68519102 !RSPT3 STATE 1.1 Energy -515.274187850766 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1854.78 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 105.99 18.35 22.91 11.37 53.14 0.02 REAL TIME * 154.86 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.71825398 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.66D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 194088 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2480090 Total number of uncontracted configurations: 31963682 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90012066 Zeroth-order valence energy: -9.62903024 Zeroth-order total energy: -431.51556032 First-order energy: -83.20269366 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 283554 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 1.02659491 -0.00797847 -514.72623245 -0.00797847 -0.58443895 0.27D-01 0.14D+00 0.22 2 1 1 1.17306371 -0.64137626 -515.35963024 -0.63339779 -0.00101099 0.29D-03 0.20D-03 0.57 3 1 1 1.17459478 -0.64333378 -515.36158776 -0.00195752 -0.00103623 0.12D-04 0.42D-05 0.91 4 1 1 1.17485987 -0.64346116 -515.36171514 -0.00012738 -0.00002486 0.46D-06 0.22D-06 1.26 5 1 1 1.17491484 -0.64347978 -515.36173377 -0.00001862 -0.00003227 0.24D-07 0.11D-07 1.60 6 1 1 1.17492497 -0.64348287 -515.36173685 -0.00000309 -0.00000140 0.14D-08 0.55D-09 1.95 7 1 1 1.17492745 -0.64348366 -515.36173764 -0.00000078 -0.00000134 0.82D-10 0.38D-10 2.30 8 1 1 1.17492797 -0.64348378 -515.36173776 -0.00000012 -0.00000009 0.60D-11 0.21D-11 2.65 Energies without level shift correction: 8 1 1 1.17492797 -0.59100539 -515.30925937 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00396385 0.00203170 Space S -0.06909929 0.02803629 Space P -0.51794225 0.14485998 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.8% S 5.3% 3.8% P 1.5% 43.8% 27.2% Initialization: 4.9% Other: 12.8% Total CPU: 2.6 seconds ===================================== gnormi= 1.00203170 gnorms= 0.02803629 gnormp= 0.14485998 gnorm= 1.17492797 ecorri= -0.00396385 ecorrs= -0.06909929 ecorrp= -0.51794225 ecorr= -0.64348378 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9676620 22222020222222 -0.1923909 2222/\2/\22222 0.1001763 2222202/\22222 0.0892366 22220222022222 -0.0723458 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 0.00203170 -0.00396383 0.63485200 Singles 0.02803629 -0.06909921 -0.15046985 Pairs 0.14485998 -0.51794220 -1.12786593 Total 1.17492797 -0.59100524 -0.64348378 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.71825398 Nuclear energy 153.01359058 Kinetic energy 514.97853361 One electron energy -1010.38261000 Two electron energy 342.00728166 Virial quotient -1.00074412 Correlation energy -0.64348378 !RSPT2 STATE 1.1 Energy -515.361737758229 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.01504949 Dipole moment /Debye 0.00000000 0.00000000 2.57982949 !RSPT expec <1.1|H|1.1> -515.298235568380 Correlation energy -0.68143662 !RSPT3 STATE 1.1 Energy -515.399690603724 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1854.78 500 700 610 900 950 970 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 20.07 500 610 700 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 * 123.45 17.45 18.35 22.91 11.37 53.14 0.02 REAL TIME * 173.58 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.58899683 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 259142 Number of doubly external configurations: 2236612 Total number of contracted configurations: 2496057 Total number of uncontracted configurations: 43608289 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90012066 Zeroth-order valence energy: -9.32154307 Zeroth-order total energy: -431.20807315 First-order energy: -83.38092368 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 287185 words, CPU-time: 0.01 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 1.02707527 -0.00812258 -514.59711942 -0.00812258 -0.58813204 0.27D-01 0.15D+00 0.23 2 1 1 1.17393880 -0.64261037 -515.23160720 -0.63448779 -0.00077625 0.36D-03 0.21D-03 0.60 3 1 1 1.17514736 -0.64465273 -515.23364956 -0.00204236 -0.00121218 0.16D-04 0.44D-05 0.98 4 1 1 1.17542382 -0.64479317 -515.23379001 -0.00014044 -0.00002554 0.58D-06 0.28D-06 1.36 5 1 1 1.17549384 -0.64481683 -515.23381367 -0.00002366 -0.00004103 0.34D-07 0.12D-07 1.74 6 1 1 1.17550509 -0.64482029 -515.23381712 -0.00000346 -0.00000196 0.18D-08 0.78D-09 2.13 7 1 1 1.17550841 -0.64482133 -515.23381816 -0.00000104 -0.00000178 0.12D-09 0.48D-10 2.51 8 1 1 1.17550901 -0.64482148 -515.23381831 -0.00000015 -0.00000014 0.82D-11 0.32D-11 2.88 9 1 1 1.17550919 -0.64482152 -515.23381835 -0.00000004 -0.00000009 0.60D-12 0.24D-12 3.26 Energies without level shift correction: 9 1 1 1.17550919 -0.59216876 -515.18116559 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00262710 0.00143705 Space S -0.06982649 0.02845737 Space P -0.51971517 0.14561477 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 5.2% 4.9% P 0.9% 48.5% 23.3% Initialization: 4.3% Other: 12.3% Total CPU: 3.3 seconds ===================================== gnormi= 1.00143705 gnorms= 0.02845737 gnormp= 0.14561477 gnorm= 1.17550919 ecorri= -0.00262710 ecorrs= -0.06982649 ecorrp= -0.51971517 ecorr= -0.64482152 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9945078 2222022//22222 -0.0847148 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 0.00143705 -0.00262709 0.63910010 Singles 0.02845737 -0.06982647 -0.15207022 Pairs 0.14561477 -0.51971516 -1.13185140 Total 1.17550919 -0.59216872 -0.64482152 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.58899683 Nuclear energy 153.01359058 Kinetic energy 515.25174237 One electron energy -1010.11350980 Two electron energy 341.86610087 Virial quotient -0.99996521 Correlation energy -0.64482152 !RSPT2 STATE 1.1 Energy -515.233818348626 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.72014590 Dipole moment /Debye 0.00000000 0.00000000 1.83030841 !RSPT expec <1.1|H|1.1> -515.169793146216 Correlation energy -0.68273142 !RSPT3 STATE 1.1 Energy -515.271728250466 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1854.78 500 700 610 900 950 970 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 20.07 500 610 700 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 * 141.80 18.34 17.45 18.35 22.91 11.37 53.14 0.02 REAL TIME * 193.26 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -515.271728250466 RS3 RS3 RS3 RS3 MULTI -515.27172825 -515.39969060 -515.27418785 -515.40013835 -514.58899683 ********************************************************************************************************************************** Molpro calculation terminated