Working directory : /state/partition4/1197174/molpro.rkkiEwQCPv/ Global scratch directory : /state/partition4/1197174/molpro.rkkiEwQCPv/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1197174/molpro.rkkiEwQCPv/ id : irsamc Nodes nprocs compute-14-5.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 ***,trans-butadiene, CASPT3(4,8)/aug-cc-pVTZ 1Ag,1Bu,2Bu calculation memory,2000,m file,2,buta_sa3cas8_avtz_bu.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,7,4,6,4 closed,7,0,6,0 wf,30,1,0 wf,30,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,3,0} {RS3,shift=0.3 wf,30,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,3,0} {RS3,shift=0.3,ipea=0.25 wf,30,3,0 state,1,2} 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 * trans-butadiene, CASPT3(4,8)/aug-cc-pVTZ 1Ag,1Bu,2Bu calculation 64 bit serial version DATE: 01-Feb-22 TIME: 13:50:00 ********************************************************************************************************************************** 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 buta_sa3cas8_avtz_bu.wfu assigned. Implementation=df Size= 29.32 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.32355721 _LUMO = 8.10000000 _ELUMO = 0.03149849 _ENERGC = -155.37384251 _ENERGY = -155.37831651 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:27:15 _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) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = 1.64229310 -1.60648489 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.16893998 0.31609169 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.02 REAL TIME * 1.26 SEC DISK USED * 40.81 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.30 SEC, REAL TIME: 8.71 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.17 SEC, REAL TIME: 5.71 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.74 28.60 0.02 REAL TIME * 39.64 SEC DISK USED * 5.95 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: 13 ( 7 0 6 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 176 (400 determinants, 784 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 160 (384 determinants, 784 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1711 ( 0 closed/active, 1319 closed/virtual, 0 active/active, 392 active/virtual ) Total number of variables: 2879 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 18 25 0 -154.85066925 -154.85066925 -0.00000000 0.00000931 0.00000000 0.00000001 0.11E-04 5.51 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.40E-08) Final energy: -154.85066925 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99860 2.1 2.00000 0.00000 3 1 s 0.99823 3.1 2.00000 0.00000 1 2 s 0.76847 3 2 s 0.50450 4.1 2.00000 0.00000 1 2 s -0.42106 1 1 px 0.39450 3 2 s 0.65183 7 1 s 0.34936 9 1 s 0.42536 9 3 s -0.26840 5.1 2.00000 0.00000 1 1 px 0.39304 1 1 pz 0.38886 3 1 pz 0.55976 5 1 s 0.34715 7 1 s -0.55394 7 3 s 0.33130 6.1 2.00000 0.00000 1 1 px -0.58851 1 1 pz 0.30839 3 1 px 0.66728 5 1 s 0.39909 9 1 s 0.46171 7.1 2.00000 0.00000 1 1 px 0.29286 1 1 pz 0.56052 3 1 pz -0.38302 5 1 s 0.58972 7 1 s 0.43255 9 1 s -0.44339 1.2 1.00000 0.00000 1 1 py 0.66633 3 1 py 0.46716 2.2 1.00000 0.00000 1 1 py -0.47846 1 4 py -0.75475 3 1 py 0.50904 3 3 py 0.27263 3 4 py 1.13534 3.2 1.00000 0.00000 1 4 py 0.89097 1 3 d1- 0.41706 3 1 py -0.37977 3 3 py 0.25322 5 3 py -0.36956 7 3 py -0.25307 4.2 1.00000 0.00000 1 1 py 0.49495 1 3 py -0.32230 1 4 py -1.88449 1 3 d1- -0.27696 3 1 py -0.77798 3 3 py 0.30870 3 4 py 1.92298 5 3 py 0.28246 1.3 2.00000 0.00000 1 1 s 0.99775 2.3 2.00000 0.00000 3 1 s 0.99803 3.3 2.00000 0.00000 1 2 s 0.50028 1 1 px 0.31346 1 3 px -0.34105 3 2 s 0.73017 9 1 s 0.25881 4.3 2.00000 0.00000 1 2 s 0.50017 1 1 pz 0.39165 3 2 s -0.29957 3 1 pz 0.26769 5 1 s 0.59499 5 3 s -0.29241 7 1 s -0.40719 7 3 s 0.26746 5.3 2.00000 0.00000 1 1 px -0.33003 1 1 pz 0.37159 3 1 px 0.63952 5 1 s 0.27106 9 1 s 0.59495 9 3 s -0.38623 6.3 2.00000 0.00000 1 1 pz -0.27128 3 1 pz 0.63165 5 1 s -0.39113 7 1 s -0.64970 7 3 s 0.29277 9 1 s 0.45271 1.4 1.00000 0.00000 1 1 py 0.47419 3 1 py 0.68209 2.4 1.00000 0.00000 1 1 py 1.02727 3 1 py -0.31565 3 3 py -0.30378 3.4 1.00000 0.00000 1 4 py 0.33956 1 3 d2- 0.48908 3 1 py -0.96084 3 3 py 0.32833 3 4 py 0.34430 4.4 1.00000 0.00000 1 1 py 0.81866 1 4 py -0.34028 1 2 d2- -0.40702 1 3 d2- -0.59510 3 3 py 0.28590 3 2 d2- 0.33958 3 3 d2- 0.32445 CI Coefficients of symmetry 1 ============================= 2000 2000 0.95619716 2200 0000 -0.12576454 ba00 ab00 -0.07743030 ab00 ba00 -0.07743030 0000 2200 -0.06455737 0200 2000 -0.06257296 2a0b 0000 0.05685898 2b0a 0000 -0.05685898 2000 0200 -0.05406874 aa00 bb00 0.05185875 bb00 aa00 0.05185875 2ab0 0000 0.05111163 2ba0 0000 -0.05111163 Energy: -155.02921542 CI Coefficients of symmetry 3 ============================= 2b00 a000 0.57223609 -0.36249163 2a00 b000 -0.57223609 0.36249163 20a0 b000 -0.36228617 -0.56978701 20b0 a000 0.36228617 0.56978701 a200 b000 0.09812654 -0.04176885 b200 a000 -0.09812654 0.04176885 200a b000 -0.01932763 0.08830455 200b a000 0.01932763 -0.08830455 bba0 a000 0.02146794 0.06220196 aab0 b000 0.02146794 0.06220196 b020 a000 0.04627532 0.06050367 a020 b000 -0.04627532 -0.06050367 ba0b a000 0.05651890 -0.01562167 ab0a b000 0.05651890 -0.01562167 20a0 00b0 0.05485277 0.01702225 20b0 00a0 -0.05485277 -0.01702225 200a 00b0 0.01262307 -0.05283520 200b 00a0 -0.01262307 0.05283520 Energy: -154.78494074 -154.73785158 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -155.029215420351 Nuclear energy 103.88781019 Kinetic energy 155.22090393 One electron energy -413.93181792 Two electron energy 155.01479231 Virial ratio 1.99876506 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -154.784940736398 Nuclear energy 103.88781019 Kinetic energy 154.60675731 One electron energy -410.39109281 Two electron energy 151.71834188 Virial ratio 2.00115249 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -154.737851583736 Nuclear energy 103.88781019 Kinetic energy 154.74201009 One electron energy -411.05527595 Two electron energy 152.42961418 Virial ratio 1.99997313 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2140.2 (density set 1) No non-zero expectation values Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.3> 1.642293215579 au = 4.174019590852 Debye !MCSCF trans <1.1|DMX|2.3> -1.606485915632 au = -4.083012473453 Debye !MCSCF trans <1.1|DMZ|1.3> -0.168940033686 au = -0.429374610815 Debye !MCSCF trans <1.1|DMZ|2.3> 0.316091778033 au = 0.803372541213 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.28734 1 1 s 0.99860 2.1 2.00000 -11.27546 3 1 s 0.99823 3.1 2.00000 -1.13774 1 2 s 0.76847 3 2 s 0.50450 4.1 2.00000 -0.86855 1 2 s -0.42106 1 1 px 0.39450 3 2 s 0.65183 7 1 s 0.34936 9 1 s 0.42536 9 3 s -0.26840 5.1 2.00000 -0.67935 1 1 px 0.39304 1 1 pz 0.38886 3 1 pz 0.55976 5 1 s 0.34715 7 1 s -0.55394 7 3 s 0.33130 6.1 2.00000 -0.60283 1 1 px -0.58851 1 1 pz 0.30839 3 1 px 0.66728 5 1 s 0.39909 9 1 s 0.46171 7.1 2.00000 -0.53470 1 1 px 0.29286 1 1 pz 0.56052 3 1 pz -0.38302 5 1 s 0.58972 7 1 s 0.43255 9 1 s -0.44339 1.2 1.92539 -0.45655 1 1 py 0.66633 3 1 py 0.46716 2.2 0.37788 0.02948 1 1 py -0.47846 1 4 py -0.75475 3 1 py 0.50905 3 3 py 0.27263 3 4 py 1.13533 3.2 0.33762 0.07911 1 4 py 0.89096 1 3 d1- 0.41706 3 1 py -0.37977 3 3 py 0.25322 5 3 py -0.36956 7 3 py -0.25307 4.2 0.02554 0.30171 1 1 py 0.49495 1 3 py -0.32230 1 4 py -1.88450 1 3 d1- -0.27696 3 1 py -0.77797 3 3 py 0.30870 3 4 py 1.92298 5 3 py 0.28246 1.3 2.00000 -11.28644 1 1 s 0.99775 2.3 2.00000 -11.27545 3 1 s 0.99803 3.3 2.00000 -1.04506 1 2 s 0.50028 1 1 px 0.31346 1 3 px -0.34105 3 2 s 0.73017 9 1 s 0.25881 4.3 2.00000 -0.79595 1 2 s 0.50017 1 1 pz 0.39165 3 2 s -0.29957 3 1 pz 0.26769 5 1 s 0.59499 5 3 s -0.29241 7 1 s -0.40719 7 3 s 0.26746 5.3 2.00000 -0.68751 1 1 px -0.33003 1 1 pz 0.37159 3 1 px 0.63952 5 1 s 0.27106 9 1 s 0.59495 9 3 s -0.38623 6.3 2.00000 -0.58502 1 1 pz -0.27128 3 1 pz 0.63165 5 1 s -0.39113 7 1 s -0.64970 7 3 s 0.29277 9 1 s 0.45271 1.4 1.28685 -0.27274 1 1 py 0.47419 3 1 py 0.68209 2.4 0.02656 0.26160 1 1 py 1.02727 3 1 py -0.31564 3 3 py -0.30378 3.4 0.01781 0.33757 1 4 py 0.33956 1 3 d2- 0.48908 3 1 py -0.96085 3 3 py 0.32833 3 4 py 0.34430 4.4 0.00234 0.71566 1 1 py 0.81866 1 4 py -0.34028 1 2 d2- -0.40702 1 3 d2- -0.59510 3 3 py 0.28590 3 2 d2- 0.33958 3 3 d2- 0.32445 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2000 2000 0.95619716 2200 0000 -0.12576496 ba00 ab00 -0.07743036 ab00 ba00 -0.07743036 0000 2200 -0.06455735 0200 2000 -0.06257316 2a0b 0000 0.05685868 2b0a 0000 -0.05685868 2000 0200 -0.05406866 aa00 bb00 0.05185877 bb00 aa00 0.05185877 2ab0 0000 0.05111169 2ba0 0000 -0.05111169 Energy: -155.02921542 CI Coefficients of symmetry 3 ============================= 2b00 a000 0.57223550 -0.36249229 2a00 b000 -0.57223550 0.36249229 20b0 a000 0.36228709 0.56978624 20a0 b000 -0.36228709 -0.56978624 a200 b000 0.09812671 -0.04176901 b200 a000 -0.09812671 0.04176901 200a b000 -0.01932806 0.08830679 200b a000 0.01932806 -0.08830679 aab0 b000 0.02146816 0.06220203 bba0 a000 0.02146816 0.06220203 a020 b000 -0.04627541 -0.06050358 b020 a000 0.04627541 0.06050358 ba0b a000 0.05651858 -0.01562148 ab0a b000 0.05651858 -0.01562148 20a0 00b0 0.05485293 0.01702216 20b0 00a0 -0.05485293 -0.01702216 200a 00b0 0.01262302 -0.05283516 200b 00a0 -0.01262302 0.05283516 Energy: -154.78494074 -154.73785158 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 37.61 8.87 28.60 0.02 REAL TIME * 49.37 SEC DISK USED * 5.95 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: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 138 conf 176 CSFs N elec internal: 40082 conf 116760 CSFs N-1 el internal: 25186 conf 106386 CSFs N-2 el internal: 7254 conf 40978 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.69 sec, npass= 1 Memory used: 4.36 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.02921542 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1147D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-06 Number of N-2 electron functions: 284 Number of N-1 electron functions: 106386 Number of internal configurations: 53960 Number of singly external configurations: 5550274 Number of doubly external configurations: 3213231 Total number of contracted configurations: 8817465 Total number of uncontracted configurations: 515882096 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -14.08622226 Zeroth-order total energy: -87.19075622 First-order energy: -67.83845920 Diagonal Coupling coefficients finished. Storage:12682062 words, CPU-Time: 0.80 seconds. Energy denominators for pairs finished in 0 passes. Storage: 839000 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 1.04865426 -0.01459628 -155.04381170 -0.01459628 -0.57166188 0.49D-01 0.12D+00 14.63 2 1 1 1.16278674 -0.60874496 -155.63796038 -0.59414868 0.00470260 0.32D-03 0.41D-03 23.16 3 1 1 1.15720332 -0.60874284 -155.63795826 0.00000212 -0.00106188 0.90D-05 0.40D-05 33.52 4 1 1 1.15752575 -0.60886543 -155.63808085 -0.00012259 0.00009843 0.13D-06 0.17D-06 41.13 5 1 1 1.15750250 -0.60885904 -155.63807446 0.00000639 -0.00001896 0.64D-08 0.31D-08 48.91 6 1 1 1.15750596 -0.60886011 -155.63807553 -0.00000106 0.00000225 0.14D-09 0.18D-09 58.17 7 1 1 1.15750560 -0.60885999 -155.63807541 0.00000011 -0.00000045 0.84D-11 0.45D-11 66.54 8 1 1 1.15750567 -0.60886002 -155.63807544 -0.00000002 0.00000006 0.24D-12 0.30D-12 74.06 Energies without level shift correction: 8 1 1 1.15750567 -0.56160831 -155.59082373 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00507275 0.00206004 Space S -0.11291263 0.04443939 Space P -0.44362294 0.11100624 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.0% S 13.6% 5.3% P 0.1% 59.3% 0.8% Initialization: 6.7% Other: 2.2% Total CPU: 74.1 seconds ===================================== gnormi= 1.00206004 gnorms= 0.04443939 gnormp= 0.11100624 gnorm= 1.15750567 ecorri= -0.00507275 ecorrs= -0.11291263 ecorrp= -0.44362294 ecorr= -0.60886002 Reference coefficients greater than 0.0500000 ============================================= 22222200022222000 0.9561972 22222220022220000 -0.1257649 22222/\002222/\00 0.1030018 22222//002222\\00 0.0898221 222222/0\22220000 0.0804101 222222/\022220000 0.0722834 22222//002222\0\0 0.0653748 22222000022222200 -0.0645574 22222020022222000 -0.0625732 22222200022220200 -0.0540687 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 36 4.2 3.2 23.3 23.3 1 1 1 0.09611803 36 4.2 3.2 10.2 10.2 1 1 1 0.07431414 36 4.2 3.2 19.1 19.1 1 1 1 0.06535854 36 4.2 3.2 14.3 23.3 1 1 1 0.06449185 183 1.4 1.2 23.3 19.1 1 3 1 0.05959950 36 4.2 3.2 8.2 8.2 1 1 1 0.05070760 183 1.4 1.2 23.3 24.1 1 3 1 -0.05064256 36 4.2 3.2 19.1 24.1 1 1 1 -0.05000788 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 0.00206004 -0.00507275 0.59786090 Singles 0.04443939 -0.11291262 -0.24482538 Pairs 0.11100624 -0.44362293 -0.96189554 Total 1.15750567 -0.56160830 -0.60886002 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.02921542 Nuclear energy 103.88781019 Kinetic energy 155.36279057 One electron energy -413.20056255 Two electron energy 153.67467692 Virial quotient -1.00177188 Correlation energy -0.60886002 !RSPT2 STATE 1.1 Energy -155.638075435484 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -155.579833589625 Correlation energy -0.63734365 !RSPT3 STATE 1.1 Energy -155.666559065452 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 305.46 267.85 8.87 28.60 0.02 REAL TIME * 324.03 SEC DISK USED * 5.95 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 160 CSFs N elec internal: 39182 conf 115428 CSFs N-1 el internal: 23746 conf 102858 CSFs N-2 el internal: 6804 conf 40168 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.78494074 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06 Number of N-2 electron functions: 281 Number of N-1 electron functions: 102858 Number of internal configurations: 53088 Number of singly external configurations: 5377412 Number of doubly external configurations: 3174670 Total number of contracted configurations: 8605170 Total number of uncontracted configurations: 505387724 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -15.81954247 Zeroth-order total energy: -88.92407642 First-order energy: -65.86086432 Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.05436831 -0.01631049 -154.80125123 -0.01631049 -0.55293778 0.54D-01 0.11D+00 10.27 2 1 1 1.16550642 -0.61182679 -155.39676753 -0.59551630 -0.00041211 0.12D-03 0.21D-03 18.28 3 1 1 1.16759469 -0.61335855 -155.39829929 -0.00153176 -0.00059035 0.37D-05 0.10D-05 26.34 4 1 1 1.16775207 -0.61341643 -155.39835717 -0.00005788 -0.00000411 0.29D-07 0.63D-07 34.38 5 1 1 1.16775656 -0.61341799 -155.39835873 -0.00000156 -0.00000800 0.24D-08 0.72D-09 42.32 6 1 1 1.16775831 -0.61341853 -155.39835926 -0.00000053 -0.00000017 0.36D-10 0.71D-10 50.40 7 1 1 1.16775848 -0.61341858 -155.39835931 -0.00000005 -0.00000017 0.39D-11 0.13D-11 58.33 Energies without level shift correction: 7 1 1 1.16775848 -0.56309103 -155.34803177 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00728815 0.00311317 Space S -0.12610437 0.05514986 Space P -0.42969851 0.10949544 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.4% S 14.6% 5.6% P 0.1% 60.2% 0.8% Initialization: 1.9% Other: 2.4% Total CPU: 58.3 seconds ===================================== gnormi= 1.00311317 gnorms= 0.05514986 gnormp= 0.10949544 gnorm= 1.16775848 ecorri= -0.00728815 ecorrs= -0.12610437 ecorrp= -0.42969851 ecorr= -0.61341858 Reference coefficients greater than 0.0500000 ============================================= 222222/002222\000 0.8092636 2222220/02222\000 0.5123508 22222/2002222\000 -0.1387721 22222/\0/2222\000 -0.0810203 2222220/0222200\0 -0.0775737 22222/\/02222\000 -0.0686500 22222/0202222\000 0.0654434 222222/00222200\0 -0.0621492 22222/000222220\0 0.0592203 2222202/02222\000 -0.0584501 22222//0\2222\000 0.0554552 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 184 1.4 2.2 14.3 11.1 1 3 1 -0.13831621 184 1.4 2.2 14.3 8.1 1 3 1 0.11324467 186 1.4 3.2 14.3 11.1 1 3 1 0.09805878 184 1.4 2.2 23.3 11.1 1 3 1 -0.09487104 184 1.4 2.2 23.3 8.1 1 3 1 0.08331894 184 1.4 2.2 14.3 13.1 1 3 1 0.08159581 186 1.4 3.2 14.3 8.1 1 3 1 -0.08106243 184 1.4 2.2 14.3 27.1 1 3 1 -0.07982831 184 1.4 2.2 23.3 27.1 1 3 1 -0.07749339 184 1.4 2.2 14.3 19.1 1 3 1 -0.07325643 184 1.4 2.2 7.4 5.2 1 3 1 -0.07313300 184 1.4 2.2 11.3 8.1 1 3 1 0.06679409 186 1.4 3.2 23.3 11.1 1 3 1 0.06598539 184 1.4 2.2 15.3 8.1 1 3 1 0.06522861 184 1.4 2.2 11.4 5.2 1 3 1 0.06177163 184 1.4 2.2 11.3 11.1 1 3 1 -0.06017872 186 1.4 3.2 23.3 8.1 1 3 1 -0.05941026 184 1.4 2.2 5.4 5.2 1 3 1 -0.05924972 186 1.4 3.2 14.3 13.1 1 3 1 -0.05833487 184 1.4 2.2 14.3 18.1 1 3 1 0.05822988 186 1.4 3.2 14.3 27.1 1 3 1 0.05756273 184 1.4 2.2 15.3 11.1 1 3 1 -0.05716671 186 1.4 3.2 23.3 27.1 1 3 1 0.05619614 184 1.4 2.2 14.3 12.1 1 3 1 -0.05291923 186 1.4 3.2 7.4 5.2 1 3 1 0.05180924 184 1.4 2.2 23.3 29.1 1 3 1 -0.05120645 184 1.4 2.2 14.3 29.1 1 3 1 -0.05102544 184 1.4 2.2 14.3 16.1 1 3 1 0.05088543 186 1.4 3.2 14.3 19.1 1 3 1 0.05028152 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00311317 -0.00728815 0.59753945 Singles 0.05514986 -0.12610436 -0.27475046 Pairs 0.10949544 -0.42969849 -0.93620757 Total 1.16775848 -0.56309101 -0.61341858 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.78494074 Nuclear energy 103.88781019 Kinetic energy 155.10590798 One electron energy -410.36543620 Two electron energy 151.07926670 Virial quotient -1.00188549 Correlation energy -0.61341858 !RSPT2 STATE 1.3 Energy -155.398359312370 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -155.330529452587 Correlation energy -0.63711587 !RSPT3 STATE 1.3 Energy -155.422056603232 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 554.58 249.12 267.85 8.87 28.60 0.02 REAL TIME * 575.86 SEC DISK USED * 5.95 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: 3 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 160 CSFs N elec internal: 39182 conf 115428 CSFs N-1 el internal: 23746 conf 102858 CSFs N-2 el internal: 6804 conf 40168 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -154.73785158 1 -154.78494074 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2960D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-06 Number of N-2 electron functions: 281 Number of N-1 electron functions: 102858 Number of internal configurations: 53088 Number of singly external configurations: 5377412 Number of doubly external configurations: 3174670 Total number of contracted configurations: 8605170 Total number of uncontracted configurations: 505387724 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D-01 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -15.34469290 Zeroth-order total energy: -88.44922685 First-order energy: -66.28862474 Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 825556 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 2 1.06248251 -0.01874475 -154.75659634 -0.01874475 -0.57061940 0.62D-01 0.11D+00 19.01 2 1 2 1.17651218 -0.63074577 -155.36859735 -0.61200101 -0.00052896 0.14D-03 0.24D-03 26.66 3 1 2 1.17736740 -0.63197084 -155.36982243 -0.00122508 -0.00068269 0.46D-05 0.12D-05 34.27 4 1 2 1.17750430 -0.63202447 -155.36987606 -0.00005363 0.00000065 0.42D-07 0.87D-07 41.83 5 1 2 1.17750658 -0.63202543 -155.36987701 -0.00000096 -0.00000952 0.36D-08 0.13D-08 50.02 6 1 2 1.17750858 -0.63202604 -155.36987763 -0.00000061 -0.00000005 0.81D-10 0.12D-09 57.76 Energies without level shift correction: 6 1 2 1.17750858 -0.57877347 -155.31662505 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00728145 0.00314759 Space S -0.13675737 0.06347628 Space P -0.43473465 0.11088471 ===================================== Analysis of CPU times by interactions ===================================== I S P I 29.7% S 12.4% 4.7% P 0.1% 48.4% 0.7% Initialization: 2.0% Other: 2.1% Total CPU: 57.8 seconds ===================================== gnormi= 1.00314759 gnorms= 0.06347628 gnormp= 0.11088471 gnorm= 1.17750858 ecorri= -0.00728145 ecorrs= -0.13675737 ecorrp= -0.43473465 ecorr= -0.63202604 Reference coefficients greater than 0.0500000 ============================================= 2222220/02222\000 0.8057996 222222/002222\000 -0.5126415 22222200/2222\000 -0.1248843 22222//\02222\000 -0.1077368 22222/0202222\000 0.0855650 22222200/222200\0 0.0747205 2222202/02222\000 -0.0617989 222222/00222200\0 -0.0603500 22222/2002222\000 0.0590705 222222/0022220\00 -0.0529701 2222200/02222\200 -0.0516408 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 65 4.4 2.4 11.1 11.1 1 1 1 -0.05349746 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00314759 -0.00728144 0.61612290 Singles 0.06347628 -0.13675728 -0.29868056 Pairs 0.11088471 -0.43473443 -0.94946838 Total 1.17750858 -0.57877316 -0.63202604 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.73785158 Nuclear energy 103.88781019 Kinetic energy 155.19642186 One electron energy -410.92925362 Two electron energy 151.67156581 Virial quotient -1.00111765 Correlation energy -0.63202604 !RSPT2 STATE 2.3 Energy -155.369877625431 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -155.291211772429 Correlation energy -0.65158632 !RSPT3 STATE 2.3 Energy -155.389437906719 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 806.63 252.05 249.12 267.85 8.87 28.60 0.02 REAL TIME * 843.26 SEC DISK USED * 5.95 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: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 138 conf 176 CSFs N elec internal: 40082 conf 116760 CSFs N-1 el internal: 25186 conf 106386 CSFs N-2 el internal: 7254 conf 40978 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.02921542 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.1147D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-06 Number of N-2 electron functions: 284 Number of N-1 electron functions: 106386 Number of internal configurations: 53960 Number of singly external configurations: 5550274 Number of doubly external configurations: 3213231 Total number of contracted configurations: 8817465 Total number of uncontracted configurations: 515882096 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -8.66903708 Zeroth-order total energy: -81.77357103 First-order energy: -73.25564439 Diagonal Coupling coefficients finished. Storage:12682062 words, CPU-Time: 0.80 seconds. Energy denominators for pairs finished in 0 passes. Storage: 839000 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 1.04595040 -0.01378512 -155.04300054 -0.01378512 -0.56845483 0.46D-01 0.12D+00 10.81 2 1 1 1.15998054 -0.60510605 -155.63432147 -0.59132093 0.00447035 0.27D-03 0.39D-03 18.57 3 1 1 1.15447494 -0.60504453 -155.63425995 0.00006153 -0.00100412 0.76D-05 0.36D-05 26.37 4 1 1 1.15478143 -0.60516015 -155.63437557 -0.00011562 0.00009098 0.10D-06 0.15D-06 34.21 5 1 1 1.15476001 -0.60515424 -155.63436966 0.00000591 -0.00001732 0.50D-08 0.26D-08 41.98 6 1 1 1.15476314 -0.60515520 -155.63437062 -0.00000096 0.00000201 0.10D-09 0.13D-09 49.67 7 1 1 1.15476282 -0.60515510 -155.63437052 0.00000010 -0.00000040 0.58D-11 0.32D-11 57.40 Energies without level shift correction: 7 1 1 1.15476282 -0.55872625 -155.58794167 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00500553 0.00199532 Space S -0.11073647 0.04221921 Space P -0.44298426 0.11054829 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.4% S 15.0% 5.8% P 0.1% 58.4% 0.8% Initialization: 2.0% Other: 2.4% Total CPU: 57.4 seconds ===================================== gnormi= 1.00199532 gnorms= 0.04221921 gnormp= 0.11054829 gnorm= 1.15476282 ecorri= -0.00500553 ecorrs= -0.11073647 ecorrp= -0.44298426 ecorr= -0.60515510 Reference coefficients greater than 0.0500000 ============================================= 22222200022222000 0.9561972 22222220022220000 -0.1257649 22222/\002222/\00 0.1030018 22222//002222\\00 0.0898221 222222/0\22220000 0.0804101 222222/\022220000 0.0722834 22222//002222\0\0 0.0653748 22222000022222200 -0.0645574 22222020022222000 -0.0625732 22222200022220200 -0.0540687 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 36 4.2 3.2 23.3 23.3 1 1 1 0.06552679 36 4.2 3.2 10.2 10.2 1 1 1 0.05137657 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 0.00199532 -0.00500553 0.59431222 Singles 0.04221921 -0.11073649 -0.23987684 Pairs 0.11054829 -0.44298430 -0.95959048 Total 1.15476282 -0.55872632 -0.60515510 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.02921542 Nuclear energy 103.88781019 Kinetic energy 155.39145502 One electron energy -413.27060466 Two electron energy 153.74842395 Virial quotient -1.00156325 Correlation energy -0.60515510 !RSPT2 STATE 1.1 Energy -155.634370518673 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -155.580830249052 Correlation energy -0.63698436 !RSPT3 STATE 1.1 Energy -155.666199775423 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1059.19 252.54 252.05 249.12 267.85 8.87 28.60 0.02 REAL TIME * 1098.69 SEC DISK USED * 5.95 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 160 CSFs N elec internal: 39182 conf 115428 CSFs N-1 el internal: 23746 conf 102858 CSFs N-2 el internal: 6804 conf 40168 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -154.78494074 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-06 Number of N-2 electron functions: 281 Number of N-1 electron functions: 102858 Number of internal configurations: 53088 Number of singly external configurations: 5377412 Number of doubly external configurations: 3174670 Total number of contracted configurations: 8605170 Total number of uncontracted configurations: 505387724 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -10.65968983 Zeroth-order total energy: -83.76422378 First-order energy: -71.02071695 Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.78 seconds. Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.04724856 -0.01417457 -154.79911530 -0.01417457 -0.54381308 0.47D-01 0.11D+00 10.40 2 1 1 1.15575690 -0.59947437 -155.38441511 -0.58529980 -0.00026840 0.10D-03 0.18D-03 17.84 3 1 1 1.15773675 -0.60088379 -155.38582452 -0.00140942 -0.00051896 0.25D-05 0.81D-06 25.32 4 1 1 1.15787594 -0.60093416 -155.38587490 -0.00005037 -0.00000318 0.19D-07 0.37D-07 32.83 5 1 1 1.15787843 -0.60093506 -155.38587579 -0.00000089 -0.00000627 0.11D-08 0.38D-09 40.36 6 1 1 1.15787972 -0.60093545 -155.38587619 -0.00000040 -0.00000013 0.14D-10 0.25D-10 47.84 Energies without level shift correction: 6 1 1 1.15787972 -0.55357154 -155.33851227 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00699301 0.00282812 Space S -0.11940598 0.04775250 Space P -0.42717255 0.10729910 ===================================== Analysis of CPU times by interactions ===================================== I S P I 17.8% S 15.0% 5.7% P 0.1% 55.7% 0.8% Initialization: 2.3% Other: 2.5% Total CPU: 47.8 seconds ===================================== gnormi= 1.00282812 gnorms= 0.04775250 gnormp= 0.10729910 gnorm= 1.15787972 ecorri= -0.00699301 ecorrs= -0.11940598 ecorrp= -0.42717255 ecorr= -0.60093545 Reference coefficients greater than 0.0500000 ============================================= 222222/002222\000 0.8092636 2222220/02222\000 0.5123508 22222/2002222\000 -0.1387721 22222/\0/2222\000 -0.0810203 2222220/0222200\0 -0.0775737 22222/\/02222\000 -0.0686500 22222/0202222\000 0.0654434 222222/00222200\0 -0.0621492 22222/000222220\0 0.0592203 2222202/02222\000 -0.0584501 22222//0\2222\000 0.0554552 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 184 1.4 2.2 14.3 11.1 1 3 1 -0.06643578 184 1.4 2.2 14.3 8.1 1 3 1 0.05189389 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00282812 -0.00699301 0.58575259 Singles 0.04775250 -0.11940593 -0.25924480 Pairs 0.10729910 -0.42717242 -0.92744325 Total 1.15787972 -0.55357136 -0.60093545 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.78494074 Nuclear energy 103.88781019 Kinetic energy 155.08427298 One electron energy -410.33982208 Two electron energy 151.06613570 Virial quotient -1.00194477 Correlation energy -0.60093545 !RSPT2 STATE 1.3 Energy -155.385876189332 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -155.332770431487 Correlation energy -0.63432088 !RSPT3 STATE 1.3 Energy -155.419261619083 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1296.30 237.11 252.54 252.05 249.12 267.85 8.87 28.60 0.02 REAL TIME * 1338.29 SEC DISK USED * 5.95 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: 3 Singlet Number of electrons: 30 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 160 CSFs N elec internal: 39182 conf 115428 CSFs N-1 el internal: 23746 conf 102858 CSFs N-2 el internal: 6804 conf 40168 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 9 ( 5 0 4 0 ) Number of active orbitals: 8 ( 0 4 0 4 ) Number of external orbitals: 301 ( 101 49 102 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -154.73785158 1 -154.78494074 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.2960D-06 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-06 Number of N-2 electron functions: 281 Number of N-1 electron functions: 102858 Number of internal configurations: 53088 Number of singly external configurations: 5377412 Number of doubly external configurations: 3174670 Total number of contracted configurations: 8605170 Total number of uncontracted configurations: 505387724 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.34D-01 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99234414 Zeroth-order valence energy: -10.18733749 Zeroth-order total energy: -83.29187145 First-order energy: -71.44598014 Diagonal Coupling coefficients finished. Storage:12364215 words, CPU-Time: 0.75 seconds. Energy denominators for pairs finished in 0 passes. Storage: 825556 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 1.05290473 -0.01587142 -154.75372300 -0.01587142 -0.55978057 0.53D-01 0.11D+00 18.05 2 1 2 1.16417348 -0.61597853 -155.35383011 -0.60010711 -0.00037133 0.11D-03 0.20D-03 25.42 3 1 2 1.16496528 -0.61707761 -155.35492919 -0.00109909 -0.00059443 0.31D-05 0.91D-06 32.75 4 1 2 1.16508300 -0.61712279 -155.35497437 -0.00004518 0.00000080 0.22D-07 0.48D-07 40.06 5 1 2 1.16508344 -0.61712310 -155.35497468 -0.00000031 -0.00000727 0.14D-08 0.48D-09 47.37 6 1 2 1.16508485 -0.61712353 -155.35497511 -0.00000043 -0.00000005 0.19D-10 0.35D-10 54.65 Energies without level shift correction: 6 1 2 1.16508485 -0.56759808 -155.30544966 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00701856 0.00288828 Space S -0.12860287 0.05359338 Space P -0.43197664 0.10860319 ===================================== Analysis of CPU times by interactions ===================================== I S P I 29.7% S 12.9% 4.9% P 0.1% 47.5% 0.8% Initialization: 2.0% Other: 2.2% Total CPU: 54.7 seconds ===================================== gnormi= 1.00288828 gnorms= 0.05359338 gnormp= 0.10860319 gnorm= 1.16508485 ecorri= -0.00701856 ecorrs= -0.12860287 ecorrp= -0.43197664 ecorr= -0.61712353 Reference coefficients greater than 0.0500000 ============================================= 2222220/02222\000 0.8057996 222222/002222\000 -0.5126415 22222200/2222\000 -0.1248843 22222//\02222\000 -0.1077368 22222/0202222\000 0.0855650 22222200/222200\0 0.0747205 2222202/02222\000 -0.0617989 222222/00222200\0 -0.0603500 22222/2002222\000 0.0590705 222222/0022220\00 -0.0529701 2222200/02222\200 -0.0516408 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00288828 -0.00701855 0.60186139 Singles 0.05359338 -0.12860282 -0.27964803 Pairs 0.10860319 -0.43197650 -0.93933689 Total 1.16508485 -0.56759787 -0.61712353 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.73785158 Nuclear energy 103.88781019 Kinetic energy 155.17791424 One electron energy -410.91064318 Two electron energy 151.66785788 Virial quotient -1.00114102 Correlation energy -0.61712353 !RSPT2 STATE 2.3 Energy -155.354975114000 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -155.294243439374 Correlation energy -0.64824369 !RSPT3 STATE 2.3 Energy -155.386095271656 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1868.64 500 700 610 900 950 970 1000 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 10 29.32 500 610 700 1000 520 2100 2140 2142 2143 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 1537.94 241.64 237.11 252.54 252.05 249.12 267.85 8.87 28.60 0.02 REAL TIME * 1582.23 SEC DISK USED * 5.95 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.386095271656 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -155.38609527 -155.41926162 -155.66619978 -155.38943791 -155.42205660 -155.66655907 -154.73785158 ********************************************************************************************************************************** Molpro calculation terminated