Working directory : /state/partition1/1198736/molpro.p8xxP5RnAx/ Global scratch directory : /state/partition1/1198736/molpro.p8xxP5RnAx/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198736/molpro.p8xxP5RnAx/ 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= 0.00 sec ***,thioacetone, CASPT3(6,5)/aug-cc-pVTZ 1A1,1A2 calculation including sigma and sig memory,2000,m file,2,thioacet_sa2cas5_avtz_a2.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,9,2,5,1 wf,40,1,0 wf,40,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,40,1,0} {RS3,shift=0.3 wf,40,4,0} {RS3,shift=0.3,ipea=0.25 wf,40,1,0} {RS3,shift=0.3,ipea=0.25 wf,40,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.13 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(6,5)/aug-cc-pVTZ 1A1,1A2 calculation including sig 64 bit serial version DATE: 09-Feb-22 TIME: 11:28:13 ********************************************************************************************************************************** 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_sa2cas5_avtz_a2.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) = 1.06513619 0.55465615 _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) = -514.71833223 -514.61849085 _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) = -15.71749796 -15.71749796 _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 * 0.20 0.02 REAL TIME * 0.66 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: 11.07 SEC, REAL TIME: 15.09 SEC SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.85 SEC, REAL TIME: 17.41 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 * 53.45 53.25 0.02 REAL TIME * 96.14 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: 17 ( 9 2 5 1 ) Number of active orbitals: 5 ( 2 2 1 0 ) Number of external orbitals: 304 ( 98 65 86 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 10 (24 determinants, 100 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: 1936 ( 27 closed/active, 1497 closed/virtual, 0 active/active, 412 active/virtual ) Total number of variables: 1988 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 -514.66841154 -514.66841154 0.00000000 0.00000002 0.00000001 0.00000000 0.25E-07 6.32 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-08) Final energy: -514.66841154 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 0.99980 3.1 2.00000 0.00000 2 1 s 1.00084 4.1 2.00000 0.00000 4 2 s 0.99832 5.1 2.00000 0.00000 4 1 pz 0.99631 6.1 2.00000 0.00000 1 2 s 0.44249 2 2 s 0.69120 7 1 s 0.35583 7.1 2.00000 0.00000 4 3 s 0.89663 8.1 2.00000 0.00000 1 2 s -0.50379 1 1 pz -0.28108 2 1 py 0.53233 5 1 s 0.44281 7 1 s 0.36461 9.1 2.00000 0.00000 2 1 pz 0.60970 5 1 s -0.61858 5 3 s 0.27242 7 1 s 0.53870 10.1 1.00000 0.00000 1 2 s 0.41939 1 1 pz -0.56239 1 3 pz 0.28548 4 2 pz 0.70372 11.1 1.00000 0.00000 1 2 s -0.85691 1 4 s -0.59289 1 5 s -0.34946 1 1 pz 0.99910 4 3 s 0.49675 4 5 s 0.47200 4 6 s 0.46308 4 2 pz 1.42951 1.2 2.00000 0.00000 4 1 px 0.99823 2.2 2.00000 0.00000 2 1 px 0.63894 7 1 s 0.81947 7 3 s -0.42047 3.2 1.00000 0.00000 1 1 px 0.42921 4 2 px 0.78795 4.2 1.00000 0.00000 1 1 px 0.84857 4 2 px -0.57959 7 1 s -0.29267 1.3 2.00000 0.00000 2 1 s 1.00031 2.3 2.00000 0.00000 4 1 py 0.99674 3.3 2.00000 0.00000 1 1 py 0.25120 2 2 s 0.80263 5 1 s 0.37194 7 1 s 0.47718 4.3 2.00000 0.00000 1 1 py -0.41233 2 4 s 0.25742 2 1 pz 0.64103 5 1 s -0.30587 7 1 s 0.60286 7 3 s -0.30039 5.3 2.00000 0.00000 1 1 py -0.45344 2 4 s 0.38197 2 1 py 0.68139 5 1 s 0.68201 5 3 s -0.31180 6.3 1.00000 0.00000 4 2 py 0.95336 1.4 2.00000 0.00000 2 1 px 0.67558 7 1 s 0.85880 7 3 s -0.33334 CI Coefficients of symmetry 1 ============================= 20 20 2 0.95553274 20 02 2 -0.17280922 20 ab 2 0.13564013 20 ba 2 -0.13564013 02 20 2 -0.07063002 ab ba 2 -0.05921395 ba ab 2 -0.05921395 Energy: -514.71833222 CI Coefficients of symmetry 4 ============================= 20 2b a 0.68474972 20 2a b -0.68474972 20 b2 a 0.15159222 20 a2 b -0.15159222 02 2b a -0.05561902 02 2a b 0.05561902 Energy: -514.61849085 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -514.718332224949 Nuclear energy 153.01359058 Kinetic energy 514.69021160 One electron energy -1010.76981465 Two electron energy 343.03789185 Virial ratio 2.00005464 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.06513614 Dipole moment /Debye 0.00000000 0.00000000 2.70712872 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -514.618490846671 Nuclear energy 153.01359058 Kinetic energy 514.76515262 One electron energy -1010.35975963 Two electron energy 342.72767820 Virial ratio 1.99971509 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.55465613 Dipole moment /Debye 0.00000000 0.00000000 1.40970292 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|DMZ|1.1> 1.065136144375 au = 2.707128721820 Debye !MCSCF expec <1.4|DMZ|1.4> 0.554656127553 au = 1.409702920665 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.95178 4 1 s 1.00003 2.1 2.00000 -11.25933 1 1 s 0.99980 3.1 2.00000 -11.23228 2 1 s 1.00084 4.1 2.00000 -8.95498 4 2 s 0.99832 5.1 2.00000 -6.63492 4 1 pz 0.99631 6.1 2.00000 -1.05802 1 2 s 0.44249 2 2 s 0.69120 7 1 s 0.35583 7.1 2.00000 -0.86807 4 3 s 0.89663 8.1 2.00000 -0.69665 1 2 s -0.50379 1 1 pz -0.28108 2 1 py 0.53233 5 1 s 0.44281 7 1 s 0.36461 9.1 2.00000 -0.58264 2 1 pz 0.60970 5 1 s -0.61858 5 3 s 0.27242 7 1 s 0.53870 10.1 1.97578 -0.64687 1 2 s 0.41904 1 1 pz -0.56198 1 3 pz 0.28541 4 2 pz 0.70430 11.1 0.02490 0.52895 1 2 s -0.85708 1 4 s -0.59289 1 5 s -0.34940 1 1 pz 0.99933 4 3 s 0.49673 4 5 s 0.47200 4 6 s 0.46306 4 2 pz 1.42923 1.2 2.00000 -6.63387 4 1 px 0.99823 2.2 2.00000 -0.58992 2 1 px 0.63894 7 1 s 0.81947 7 3 s -0.42047 3.2 1.91968 -0.40425 1 1 px 0.42675 4 2 px 0.78962 4.2 0.58021 0.00796 1 1 px 0.84981 4 2 px -0.57730 7 1 s -0.29296 1.3 2.00000 -11.23230 2 1 s 1.00031 2.3 2.00000 -6.63418 4 1 py 0.99674 3.3 2.00000 -0.95471 1 1 py 0.25120 2 2 s 0.80263 5 1 s 0.37194 7 1 s 0.47718 4.3 2.00000 -0.59185 1 1 py -0.41233 2 4 s 0.25742 2 1 pz 0.64103 5 1 s -0.30587 7 1 s 0.60286 7 3 s -0.30039 5.3 2.00000 -0.51357 1 1 py -0.45344 2 4 s 0.38197 2 1 py 0.68139 5 1 s 0.68201 5 3 s -0.31180 6.3 1.49942 -0.27161 4 2 py 0.95336 1.4 2.00000 -0.54916 2 1 px 0.67558 7 1 s 0.85880 7 3 s -0.33334 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 ============================= 20 20 2 0.95470972 20 02 2 -0.17200715 20 ab 2 0.13894904 20 ba 2 -0.13894904 02 20 2 -0.07052270 ab ba 2 -0.05903558 ba ab 2 -0.05903558 Energy: -514.71833222 CI Coefficients of symmetry 4 ============================= 20 2b a 0.68520262 20 2a b -0.68520262 20 a2 b -0.14958349 20 b2 a 0.14958349 02 2b a -0.05568921 02 2a b 0.05568921 Energy: -514.61849085 ********************************************************************************************************************************** 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 * 64.85 11.40 53.25 0.02 REAL TIME * 108.65 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: 17 conf 18 CSFs N elec internal: 990 conf 1445 CSFs N-1 el internal: 1626 conf 3738 CSFs N-2 el internal: 1197 conf 3848 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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: 4.06 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.71833222 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 3738 Number of internal configurations: 390 Number of singly external configurations: 287942 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2574052 Total number of uncontracted configurations: 45241746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89955933 Zeroth-order valence energy: -15.57457533 Zeroth-order total energy: -437.46054408 First-order energy: -77.25778814 Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02862352 -0.00858706 -514.72691928 -0.00858706 -0.58769909 0.29D-01 0.14D+00 5.71 2 1 1 1.17496986 -0.64390290 -515.36223512 -0.63531584 -0.00062270 0.33D-03 0.19D-03 6.13 3 1 1 1.17630841 -0.64575261 -515.36408483 -0.00184971 -0.00105615 0.12D-04 0.32D-05 6.56 4 1 1 1.17654860 -0.64586743 -515.36419965 -0.00011482 -0.00001637 0.44D-06 0.18D-06 6.98 5 1 1 1.17659598 -0.64588341 -515.36421563 -0.00001598 -0.00003135 0.23D-07 0.70D-08 7.41 6 1 1 1.17660390 -0.64588583 -515.36421805 -0.00000242 -0.00000097 0.12D-08 0.40D-09 7.84 7 1 1 1.17660591 -0.64588645 -515.36421867 -0.00000062 -0.00000125 0.73D-10 0.23D-10 8.26 8 1 1 1.17660628 -0.64588655 -515.36421877 -0.00000010 -0.00000006 0.47D-11 0.14D-11 8.69 Energies without level shift correction: 8 1 1 1.17660628 -0.59290466 -515.31123689 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00324213 0.00166378 Space S -0.07110566 0.02965279 Space P -0.51855687 0.14528971 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 2.1% 1.5% P 0.6% 18.3% 8.5% Initialization: 64.3% Other: 4.4% Total CPU: 8.7 seconds ===================================== gnormi= 1.00166378 gnorms= 0.02965279 gnormp= 0.14528971 gnorm= 1.17660628 ecorri= -0.00324213 ecorrs= -0.07110566 ecorrp= -0.51855687 ecorr= -0.64588655 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9547097 2222202/\22222 0.1965036 22222020222222 -0.1720071 2222/\2/\22222 0.0975661 22220222022222 -0.0705227 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 0.00166378 -0.00324211 0.63882275 Singles 0.02965279 -0.07110560 -0.15491925 Pairs 0.14528971 -0.51855683 -1.12979005 Total 1.17660628 -0.59290455 -0.64588655 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.71833222 Nuclear energy 153.01359058 Kinetic energy 514.97285639 One electron energy -1010.37737639 Two electron energy 341.99956704 Virial quotient -1.00075997 Correlation energy -0.64588655 !RSPT2 STATE 1.1 Energy -515.364218771936 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.03992034 Dipole moment /Debye 0.00000000 0.00000000 2.64304075 !RSPT expec <1.1|H|1.1> -515.298001318968 Correlation energy -0.68204232 !RSPT3 STATE 1.1 Energy -515.400374547144 ********************************************************************************************************************************** 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 * 89.56 24.71 11.40 53.25 0.02 REAL TIME * 135.15 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: 4 Singlet Number of electrons: 40 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 8 conf 10 CSFs N elec internal: 945 conf 1400 CSFs N-1 el internal: 1257 conf 3315 CSFs N-2 el internal: 628 conf 3318 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.61849085 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.88D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 3315 Number of internal configurations: 340 Number of singly external configurations: 256123 Number of doubly external configurations: 2273443 Total number of contracted configurations: 2529906 Total number of uncontracted configurations: 38943085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89955933 Zeroth-order valence energy: -15.09574206 Zeroth-order total energy: -436.98171081 First-order energy: -77.63678004 Diagonal Coupling coefficients finished. Storage: 442161 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 285207 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 1.03604087 -0.01081226 -514.62930311 -0.01081226 -0.60039487 0.36D-01 0.15D+00 0.23 2 1 1 1.18459058 -0.65776206 -515.27625291 -0.64694980 -0.00088031 0.45D-03 0.23D-03 0.63 3 1 1 1.18577176 -0.65984360 -515.27833445 -0.00208154 -0.00126680 0.18D-04 0.38D-05 1.03 4 1 1 1.18606399 -0.65998661 -515.27847746 -0.00014301 -0.00002937 0.64D-06 0.29D-06 1.42 5 1 1 1.18613415 -0.66001013 -515.27850098 -0.00002352 -0.00004124 0.39D-07 0.10D-07 1.82 6 1 1 1.18614467 -0.66001337 -515.27850422 -0.00000324 -0.00000202 0.20D-08 0.80D-09 2.21 7 1 1 1.18614797 -0.66001439 -515.27850523 -0.00000101 -0.00000179 0.14D-09 0.41D-10 2.61 8 1 1 1.18614851 -0.66001453 -515.27850538 -0.00000015 -0.00000014 0.87D-11 0.33D-11 3.01 9 1 1 1.18614869 -0.66001458 -515.27850542 -0.00000005 -0.00000009 0.67D-12 0.21D-12 3.40 Energies without level shift correction: 9 1 1 1.18614869 -0.60416997 -515.22266082 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00253216 0.00150248 Space S -0.08115531 0.03757166 Space P -0.52048250 0.14707455 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 5.9% 4.1% P 1.2% 48.8% 24.1% Initialization: 3.8% Other: 11.5% Total CPU: 3.4 seconds ===================================== gnormi= 1.00150248 gnorms= 0.03757166 gnormp= 0.14707455 gnorm= 1.18614869 ecorri= -0.00253216 ecorrs= -0.08115531 ecorrp= -0.52048250 ecorr= -0.66001458 Reference coefficients greater than 0.0500000 ============================================= 22222022/222\2 0.9690228 2222202/2222\2 0.2115430 22220222/222\2 -0.0787564 2222//22\222\2 -0.0630458 2222/\2/2222\2 -0.0559585 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00150248 -0.00253216 0.65448212 Singles 0.03757166 -0.08115529 -0.17731329 Pairs 0.14707455 -0.52048249 -1.13718341 Total 1.18614869 -0.60416994 -0.66001458 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.61849085 Nuclear energy 153.01359058 Kinetic energy 515.10879056 One electron energy -1010.05878317 Two electron energy 341.76668717 Virial quotient -1.00032947 Correlation energy -0.66001458 !RSPT2 STATE 1.4 Energy -515.278505423417 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.59284108 Dipole moment /Debye 0.00000000 0.00000000 1.50675304 !RSPT expec <1.4|H|1.4> -515.199299402521 Correlation energy -0.68892532 !RSPT3 STATE 1.4 Energy -515.307416165557 ********************************************************************************************************************************** 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 * 108.44 18.87 24.71 11.40 53.25 0.02 REAL TIME * 155.35 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: 17 conf 18 CSFs N elec internal: 990 conf 1445 CSFs N-1 el internal: 1626 conf 3738 CSFs N-2 el internal: 1197 conf 3848 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.71833222 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 3738 Number of internal configurations: 390 Number of singly external configurations: 287942 Number of doubly external configurations: 2285720 Total number of contracted configurations: 2574052 Total number of uncontracted configurations: 45241746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89955933 Zeroth-order valence energy: -9.64023693 Zeroth-order total energy: -431.52620569 First-order energy: -83.19212654 Diagonal Coupling coefficients finished. Storage: 491568 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288124 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 1.02711326 -0.00813398 -514.72646620 -0.00813398 -0.58553520 0.27D-01 0.14D+00 0.25 2 1 1 1.17292681 -0.64120506 -515.35953728 -0.63307108 -0.00073128 0.30D-03 0.18D-03 0.67 3 1 1 1.17423533 -0.64299505 -515.36132728 -0.00179000 -0.00101402 0.11D-04 0.31D-05 1.09 4 1 1 1.17447141 -0.64310663 -515.36143885 -0.00011158 -0.00002012 0.39D-06 0.17D-06 1.52 5 1 1 1.17451668 -0.64312187 -515.36145410 -0.00001524 -0.00002962 0.20D-07 0.65D-08 1.95 6 1 1 1.17452442 -0.64312424 -515.36145646 -0.00000236 -0.00000114 0.10D-08 0.37D-09 2.36 7 1 1 1.17452632 -0.64312482 -515.36145705 -0.00000058 -0.00000116 0.61D-10 0.21D-10 2.79 8 1 1 1.17452668 -0.64312492 -515.36145714 -0.00000010 -0.00000007 0.39D-11 0.13D-11 3.21 Energies without level shift correction: 8 1 1 1.17452668 -0.59076691 -515.30909914 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00315609 0.00156624 Space S -0.06986061 0.02831430 Space P -0.51775021 0.14464613 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 5.0% 4.0% P 1.2% 48.6% 24.3% Initialization: 4.7% Other: 11.5% Total CPU: 3.2 seconds ===================================== gnormi= 1.00156624 gnorms= 0.02831430 gnormp= 0.14464613 gnorm= 1.17452668 ecorri= -0.00315609 ecorrs= -0.06986061 ecorrp= -0.51775021 ecorr= -0.64312492 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9547097 2222202/\22222 0.1965036 22222020222222 -0.1720071 2222/\2/\22222 0.0975661 22220222022222 -0.0705227 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 0.00156624 -0.00315607 0.63625322 Singles 0.02831430 -0.06986056 -0.15210426 Pairs 0.14464613 -0.51775018 -1.12727388 Total 1.17452668 -0.59076681 -0.64312492 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.71833222 Nuclear energy 153.01359058 Kinetic energy 514.97978019 One electron energy -1010.39201627 Two electron energy 342.01696855 Virial quotient -1.00074115 Correlation energy -0.64312492 !RSPT2 STATE 1.1 Energy -515.361457143020 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.04364354 Dipole moment /Debye 0.00000000 0.00000000 2.65250355 !RSPT expec <1.1|H|1.1> -515.298571212806 Correlation energy -0.68150619 !RSPT3 STATE 1.1 Energy -515.399838419289 ********************************************************************************************************************************** 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 * 127.66 19.21 18.87 24.71 11.40 53.25 0.02 REAL TIME * 175.84 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: 4 Singlet Number of electrons: 40 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 8 conf 10 CSFs N elec internal: 945 conf 1400 CSFs N-1 el internal: 1257 conf 3315 CSFs N-2 el internal: 628 conf 3318 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: 9 ( 4 1 3 1 ) Number of active orbitals: 5 ( 2 2 1 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.61849085 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.88D-03 Number of N-2 electron functions: 195 Number of N-1 electron functions: 3315 Number of internal configurations: 340 Number of singly external configurations: 256123 Number of doubly external configurations: 2273443 Total number of contracted configurations: 2529906 Total number of uncontracted configurations: 38943085 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89955933 Zeroth-order valence energy: -9.36896096 Zeroth-order total energy: -431.25492971 First-order energy: -83.36356113 Diagonal Coupling coefficients finished. Storage: 442161 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 285207 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 1.03030904 -0.00909271 -514.62758356 -0.00909271 -0.59174410 0.30D-01 0.14D+00 0.24 2 1 1 1.17583547 -0.64633765 -515.26482850 -0.63724494 -0.00089370 0.33D-03 0.20D-03 0.63 3 1 1 1.17667446 -0.64810074 -515.26659158 -0.00176308 -0.00110104 0.13D-04 0.31D-05 1.02 4 1 1 1.17692384 -0.64822092 -515.26671176 -0.00012018 -0.00002815 0.42D-06 0.21D-06 1.41 5 1 1 1.17697690 -0.64823874 -515.26672958 -0.00001782 -0.00003348 0.24D-07 0.72D-08 1.81 6 1 1 1.17698517 -0.64824127 -515.26673212 -0.00000253 -0.00000176 0.12D-08 0.49D-09 2.20 7 1 1 1.17698748 -0.64824198 -515.26673283 -0.00000071 -0.00000135 0.78D-10 0.26D-10 2.60 8 1 1 1.17698788 -0.64824209 -515.26673293 -0.00000010 -0.00000011 0.50D-11 0.18D-11 2.99 Energies without level shift correction: 8 1 1 1.17698788 -0.59514572 -515.21363657 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00230980 0.00119486 Space S -0.07598616 0.03171193 Space P -0.51684977 0.14408108 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 6.0% 4.3% P 1.0% 47.8% 23.4% Initialization: 4.7% Other: 12.0% Total CPU: 3.0 seconds ===================================== gnormi= 1.00119486 gnorms= 0.03171193 gnormp= 0.14408108 gnorm= 1.17698788 ecorri= -0.00230980 ecorrs= -0.07598616 ecorrp= -0.51684977 ecorr= -0.64824209 Reference coefficients greater than 0.0500000 ============================================= 22222022/222\2 0.9690228 2222202/2222\2 0.2115430 22220222/222\2 -0.0787564 2222//22\222\2 -0.0630458 2222/\2/2222\2 -0.0559585 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00119486 -0.00230978 0.64321025 Singles 0.03171193 -0.07598610 -0.16553057 Pairs 0.14408108 -0.51684973 -1.12592176 Total 1.17698788 -0.59514561 -0.64824209 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.61849085 Nuclear energy 153.01359058 Kinetic energy 515.10652048 One electron energy -1010.06820666 Two electron energy 341.78788315 Virial quotient -1.00031103 Correlation energy -0.64824209 !RSPT2 STATE 1.4 Energy -515.266732934518 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.58495748 Dipole moment /Debye 0.00000000 0.00000000 1.48671624 !RSPT expec <1.4|H|1.4> -515.201188098641 Correlation energy -0.68582763 !RSPT3 STATE 1.4 Energy -515.304318479428 ********************************************************************************************************************************** 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 * 146.12 18.46 19.21 18.87 24.71 11.40 53.25 0.02 REAL TIME * 195.57 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -515.304318479428 RS3 RS3 RS3 RS3 MULTI -515.30431848 -515.39983842 -515.30741617 -515.40037455 -514.61849085 ********************************************************************************************************************************** Molpro calculation terminated