Working directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/ Global scratch directory : /state/partition2/1196517/molpro.ZYLIwQvZX4/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196517/molpro.ZYLIwQvZX4/ id : irsamc Nodes nprocs compute-12-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation memory,2000,m file,2,pyrim_sa2cas8_avtz_3a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 2.41518350 C 0.00000000 -0.00000000 -2.60410885 C 0.00000000 2.23272561 -1.22869402 C 0.00000000 -2.23272561 -1.22869402 N 0.00000000 2.26214196 1.29619742 N 0.00000000 -2.26214196 1.29619742 H 0.00000000 0.00000000 4.45780256 H 0.00000000 0.00000000 -4.64120942 H 0.00000000 4.05149341 -2.16351748 H 0.00000000 -4.05149341 -2.16351748} BASIS=AVTZ INT {MULTI occ,11,4,7,2 closed,10,0,6,0 wf,42,1,0 wf,42,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation 64 bit serial version DATE: 26-Jan-22 TIME: 21:33:18 ********************************************************************************************************************************** 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 pyrim_sa2cas8_avtz_3a2.wfu assigned. Implementation=df Size= 20.42 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 = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.95000760 -0.65050925 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.90358670 _HOMO = 2.20000000 _EHOMO = -0.37562401 _LUMO = 2.40000000 _ELUMO = 0.10404063 _ENERGY(1:2) = -262.85645446 -262.66533567 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.25154022 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 22-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml _PGROUP = C2v _TIME = 09:39:23 _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) = 6.84938150 6.84938150 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.24155828 -2.24155828 _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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.27 SEC DISK USED * 31.91 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 2.415183500 2 C 6.00 0.000000000 0.000000000 -2.604108850 3 C 6.00 0.000000000 2.232725610 -1.228694020 4 C 6.00 0.000000000 -2.232725610 -1.228694020 5 N 7.00 0.000000000 2.262141960 1.296197420 6 N 7.00 0.000000000 -2.262141960 1.296197420 7 H 1.00 0.000000000 0.000000000 4.457802560 8 H 1.00 0.000000000 0.000000000 -4.641209420 9 H 1.00 0.000000000 4.051493410 -2.163517480 10 H 1.00 0.000000000 -4.051493410 -2.163517480 Bond lengths in Bohr (Angstrom) 1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989 ( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966) 2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728 ( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735) Bond angles 1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557 2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834 4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949 6- 1- 7 116.31965816 6- 4-10 116.53508949 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 209.25154022 Eigenvalues of metric 1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04 2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02 3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03 4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3212.837 MB (compressed) written to integral file ( 58.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.64 SEC, REAL TIME: 15.56 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 6.61 SEC, REAL TIME: 8.71 SEC FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 49.60 49.48 0.01 REAL TIME * 58.72 SEC DISK USED * 9.51 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: 16 ( 10 0 6 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 326 (806 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 384 (500 determinants, 1960 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: 2468 ( 16 closed/active, 1856 closed/virtual, 0 active/active, 596 active/virtual ) Total number of variables: 3774 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 16 45 0 -262.76089506 -262.76089506 -0.00000000 0.00002430 0.00000000 0.00000001 0.15E-05 7.30 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -262.76089506 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99916 2.1 2.00000 0.00000 3 1 s 1.00078 3.1 2.00000 0.00000 1 1 s 1.00080 4.1 2.00000 0.00000 2 1 s 1.00028 5.1 2.00000 0.00000 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078 8 3 s 0.30818 9 3 s -0.31106 6.1 2.00000 0.00000 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300 7.1 2.00000 0.00000 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009 5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172 8.1 2.00000 0.00000 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492 9.1 2.00000 0.00000 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069 8 1 s -0.68978 10.1 2.00000 0.00000 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798 7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043 11.1 1.00000 0.00000 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131 1.2 1.00000 0.00000 1 1 px 0.28214 2 1 px 0.33795 3 1 px 0.47975 5 1 px 0.47979 2.2 1.00000 0.00000 1 1 px -0.47752 2 1 px 0.49225 3 1 px 0.32959 5 1 px -0.42376 3.2 1.00000 0.00000 1 1 px 0.73854 2 1 px 0.40651 3 1 px -0.25812 5 1 px -0.55385 4.2 1.00000 0.00000 1 1 px -0.32049 2 1 px 0.71926 3 1 px -0.79648 5 1 px 0.69157 1.3 2.00000 0.00000 5 1 s 0.99882 2.3 2.00000 0.00000 3 1 s 1.00054 3.3 2.00000 0.00000 1 1 py 0.25191 3 2 s 0.45714 5 2 s 0.78178 4.3 2.00000 0.00000 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856 5 1 pz -0.29781 9 1 s 0.39956 5.3 2.00000 0.00000 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733 5 1 pz -0.52311 6.3 2.00000 0.00000 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470 9 3 s -0.34092 7.3 1.00000 0.00000 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938 1.4 1.00000 0.00000 3 1 px 0.53767 5 1 px 0.68690 2.4 1.00000 0.00000 3 1 px 0.81686 5 1 px -0.76243 CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.93585786 2 2200 2 02 -0.14355483 2 2020 2 20 -0.13653947 2 2aa0 2 bb 0.09817992 2 2bb0 2 aa 0.09817992 2 2ab0 2 ab -0.07764681 2 2ba0 2 ba -0.07764681 2 b20b 2 aa 0.06340305 2 a20a 2 bb 0.06340305 2 baab 2 20 -0.05652908 2 abba 2 20 -0.05652908 Energy: -262.85645447 CI Coefficients of symmetry 4 ============================= 2 22a0 a 20 0.86696254 a 2200 2 2a -0.30089286 a 2aa0 2 2b 0.16124577 a 2ba0 2 2a -0.13729294 2 22a0 a 02 -0.10971863 2 2a20 a 20 -0.08591618 2 220a a ab -0.06830026 a 22aa 2 b0 -0.06657834 2 2aba a 20 -0.06545730 a 2220 2 a0 -0.06281296 2 a220 a 20 0.06140125 2 a200 a 22 -0.06099392 a 2200 2 a2 -0.06026431 2 220a a ba 0.05960595 2 20a2 a 20 -0.05420063 2 a2aa a bb -0.05058773 2 02a0 a 22 -0.05045785 Energy: -262.66533566 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.856454468553 Nuclear energy 209.25154022 Kinetic energy 262.64665482 One electron energy -769.69513534 Two electron energy 297.58714065 Virial ratio 2.00079879 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.95000760 Dipole moment /Debye 0.00000000 0.00000000 -2.41452031 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.665335658029 Nuclear energy 209.25154022 Kinetic energy 262.65184445 One electron energy -769.46410785 Two electron energy 297.54723198 Virial ratio 2.00005137 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.65050899 Dipole moment /Debye 0.00000000 0.00000000 -1.65332064 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> -0.950007598721 au = -2.414520312758 Debye !MCSCF expec <1.4|DMZ|1.4> -0.650508989149 au = -1.653320636641 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59415 5 1 s 0.99916 2.1 2.00000 -11.27978 3 1 s 1.00078 3.1 2.00000 -11.27554 1 1 s 1.00080 4.1 2.00000 -11.23700 2 1 s 1.00028 5.1 2.00000 -1.31263 1 2 s 0.41321 2 4 s -0.30437 3 2 s 0.38824 5 2 s 0.67078 8 3 s 0.30818 9 3 s -0.31106 6.1 2.00000 -1.06681 1 2 s -0.37935 2 2 s 0.59845 3 2 s 0.52300 7.1 2.00000 -0.88531 1 2 s 0.46303 2 2 s 0.43992 3 1 pz -0.35702 3 1 py -0.25009 5 1 pz 0.40753 7 1 s 0.27390 8 3 s -0.26172 8.1 2.00000 -0.71821 1 1 pz 0.29370 3 1 py 0.51861 7 1 s 0.37156 9 1 s 0.62492 9.1 2.00000 -0.63822 1 1 pz 0.27730 2 1 pz 0.59538 3 2 s 0.26801 7 1 s 0.34069 8 1 s -0.68978 10.1 2.00000 -0.55691 1 1 pz 0.51514 3 1 pz 0.43289 5 1 pz -0.38334 5 1 py 0.26798 7 1 s 0.55484 7 3 s -0.36660 9 1 s -0.43055 9 3 s 0.29043 11.1 1.91339 -0.48814 1 2 s -0.25846 5 2 s 0.47252 5 1 pz 0.46463 5 1 py 0.58131 1.2 1.95738 -0.57380 1 1 px 0.36102 3 1 px 0.40796 5 1 px 0.55853 2.2 1.90018 -0.36697 1 1 px -0.41326 2 1 px 0.55587 3 1 px 0.40728 5 1 px -0.32163 3.2 0.49778 0.06087 1 1 px 0.69151 2 1 px 0.50238 3 1 px -0.36758 5 1 px -0.44385 4.2 0.06225 0.36330 1 1 px -0.42010 2 1 px 0.64962 3 1 px -0.75656 5 1 px 0.76314 1.3 2.00000 -15.59416 5 1 s 0.99882 2.3 2.00000 -11.27977 3 1 s 1.00054 3.3 2.00000 -1.19842 1 1 py 0.25191 3 2 s 0.45714 5 2 s 0.78178 4.3 2.00000 -0.88975 1 1 py -0.33913 2 1 py 0.30313 3 2 s 0.66943 5 2 s -0.33856 5 1 pz -0.29781 9 1 s 0.39956 5.3 2.00000 -0.69761 1 1 py -0.37605 2 1 py -0.39920 3 1 pz 0.57398 5 1 py 0.26733 5 1 pz -0.52311 6.3 2.00000 -0.58008 2 1 py -0.42066 3 4 s 0.28034 3 1 py 0.70677 9 1 s 0.68470 9 3 s -0.34092 7.3 1.58312 -0.36348 1 1 py -0.29574 5 2 s 0.27228 5 1 py 0.80213 5 1 pz 0.31938 1.4 1.90877 -0.42738 3 1 px 0.51515 5 1 px 0.70747 2.4 0.17714 0.10467 3 1 px 0.83124 5 1 px -0.74338 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 ============================= 2 2200 2 20 0.93226456 2 2200 2 02 -0.14032854 2 2020 2 20 -0.13351430 2 2aa0 2 bb 0.09599172 2 2bb0 2 aa 0.09599172 2 2ab0 2 ab -0.07926041 2 2ba0 2 ba -0.07926041 2 2200 2 ab 0.06759719 2 2200 2 ba -0.06759719 2 b20b 2 aa 0.06420314 2 a20a 2 bb 0.06420314 2 baab 2 20 -0.05570262 2 abba 2 20 -0.05570262 Energy: -262.85645447 CI Coefficients of symmetry 4 ============================= 2 22a0 a 20 0.85799056 a 2200 2 2a -0.30126037 a 2aa0 2 2b 0.15809205 a 2ba0 2 2a -0.13194933 2 220a a 20 -0.13047293 2 22a0 a 02 -0.10569426 2 2aba a 20 -0.07876151 2 220a a ab -0.06949659 2 2aab a 20 0.06821826 a 22aa 2 b0 -0.06691747 2 a220 a 20 0.06666703 a 2220 2 a0 -0.06319475 a b2a0 2 2a 0.06276630 2 220a a ba 0.06097730 2 20a2 a 20 -0.05654761 2 2a00 a 22 -0.05638515 a 2200 2 a2 -0.05187512 2 a200 a 22 -0.05094947 Energy: -262.66533566 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 62.49 12.89 49.48 0.01 REAL TIME * 72.74 SEC DISK USED * 9.51 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.94 sec, npass= 1 Memory used: 6.38 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85645447 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06124051 Zeroth-order valence energy: -21.55528305 Zeroth-order total energy: -134.36498334 First-order energy: -128.49147113 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.40 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06668004 -0.02000401 -262.87645848 -0.02000401 -0.87540694 0.67D-01 0.17D+00 10.36 2 1 1 1.23561920 -0.94594890 -263.80240337 -0.92594489 0.00143216 0.18D-03 0.18D-03 33.97 3 1 1 1.23516261 -0.94670241 -263.80315688 -0.00075351 -0.00068802 0.26D-05 0.45D-06 57.36 4 1 1 1.23525555 -0.94673630 -263.80319077 -0.00003389 0.00001432 0.23D-07 0.11D-07 80.90 5 1 1 1.23525436 -0.94673601 -263.80319047 0.00000030 -0.00000489 0.46D-09 0.80D-10 104.30 6 1 1 1.23525492 -0.94673617 -263.80319064 -0.00000017 0.00000017 0.79D-11 0.20D-11 127.91 Energies without level shift correction: 6 1 1 1.23525492 -0.87615970 -263.73261416 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00417446 0.00187070 Space S -0.16550921 0.06553843 Space P -0.70647603 0.16784579 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.9% 4.7% P 0.2% 80.3% 0.7% Initialization: 5.9% Other: 0.9% Total CPU: 127.9 seconds ===================================== gnormi= 1.00187070 gnorms= 0.06553843 gnormp= 0.16784579 gnorm= 1.23525492 ecorri= -0.00417446 ecorrs= -0.16550921 ecorrp= -0.70647603 ecorr= -0.94673617 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9322645 22222222//022222\\ 0.1662633 222222222002222202 -0.1403288 222222220202222220 -0.1335139 2222222/20/22222\\ 0.1112032 2222222220022222/\ 0.0955969 2222222/\/\2222220 0.0928126 22222222/\022222/\ -0.0625287 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 0.00187070 -0.00417446 0.93771466 Singles 0.06553843 -0.16550917 -0.35768259 Pairs 0.16784579 -0.70647600 -1.52676824 Total 1.23525492 -0.87615963 -0.94673617 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85645447 Nuclear energy 209.25154022 Kinetic energy 263.15981421 One electron energy -769.23004677 Two electron energy 296.17531590 Virial quotient -1.00244481 Correlation energy -0.94673617 !RSPT2 STATE 1.1 Energy -263.803190640782 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.90985206 Dipole moment /Debye 0.00000000 0.00000000 -2.31246179 !RSPT expec <1.1|H|1.1> -263.637229118681 Correlation energy -0.96445568 !RSPT3 STATE 1.1 Energy -263.820910148834 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 514.00 451.49 12.89 49.48 0.01 REAL TIME * 529.78 SEC DISK USED * 9.51 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33431 conf 257581 CSFs N-2 el internal: 18023 conf 273004 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66533566 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257581 Number of internal configurations: 18048 Number of singly external configurations: 21732223 Number of doubly external configurations: 4851392 Total number of contracted configurations: 26601663 Total number of uncontracted configurations: 4285117751 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06124051 Zeroth-order valence energy: -20.88397226 Zeroth-order total energy: -133.69367255 First-order energy: -128.97166311 Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.08870620 -0.02661186 -262.69194752 -0.02661186 -0.90282916 0.89D-01 0.17D+00 5.10 2 1 1 1.26259286 -0.98389168 -263.64922734 -0.95727982 0.00147195 0.34D-03 0.16D-03 45.06 3 1 1 1.26242226 -0.98484604 -263.65018170 -0.00095436 -0.00075042 0.52D-05 0.55D-06 84.90 4 1 1 1.26253440 -0.98488743 -263.65022309 -0.00004139 0.00001085 0.94D-07 0.15D-07 124.71 5 1 1 1.26254006 -0.98488924 -263.65022490 -0.00000181 -0.00000639 0.36D-08 0.23D-09 164.39 6 1 1 1.26254079 -0.98488946 -263.65022512 -0.00000022 0.00000015 0.13D-09 0.83D-11 203.94 7 1 1 1.26254098 -0.98488952 -263.65022517 -0.00000006 -0.00000009 0.67D-11 0.32D-12 243.54 Energies without level shift correction: 7 1 1 1.26254098 -0.90612722 -263.57146288 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00622125 0.00467126 Space S -0.19513685 0.08759060 Space P -0.70476912 0.17027912 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 5.1% 6.7% P 0.1% 85.3% 0.4% Initialization: 0.4% Other: 0.8% Total CPU: 243.5 seconds ===================================== gnormi= 1.00467126 gnorms= 0.08759060 gnormp= 0.17027912 gnorm= 1.26254098 ecorri= -0.00622125 ecorrs= -0.19513685 ecorrp= -0.70476912 ecorr= -0.98488952 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222/20 0.8579902 222222/2200222222/ -0.3012613 222222/2//0222222\ 0.1825488 2222222220/2222/20 -0.1304731 222222222/02222/02 -0.1056940 222222/2\/0222222/ -0.1038616 22222222//\2222/20 0.0888800 2222222220/2222//\ -0.0802477 222222/22//22222\0 -0.0772692 2222222/2202222/20 0.0666665 222222/222022222/0 -0.0631949 2222222/2//2222/\\ -0.0587308 222222220/22222/20 -0.0565475 22222222/002222/22 -0.0563854 22222222/\/2222/20 -0.0539156 222222/220022222/2 -0.0518756 2222222/2002222/22 -0.0509498 222222/\2/0222222/ 0.0505588 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 0.00467126 -0.00622125 0.97136548 Singles 0.08759060 -0.19513685 -0.42419703 Pairs 0.17027912 -0.70476912 -1.53205797 Total 1.26254098 -0.90612722 -0.98488952 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66533566 Nuclear energy 209.25154022 Kinetic energy 263.26839758 One electron energy -768.98258213 Two electron energy 296.08081673 Virial quotient -1.00145034 Correlation energy -0.98488952 !RSPT2 STATE 1.4 Energy -263.650225174627 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.68506847 Dipole moment /Debye 0.00000000 0.00000000 -1.74115631 !RSPT expec <1.4|H|1.4> -263.441346147455 Correlation energy -0.97974505 !RSPT3 STATE 1.4 Energy -263.645080711119 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1262.90 748.89 451.49 12.89 49.48 0.01 REAL TIME * 1286.14 SEC DISK USED * 9.51 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 230 conf 326 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35696 conf 148792 CSFs N-2 el internal: 22477 conf 144551 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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 -262.85645447 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148792 Number of internal configurations: 12105 Number of singly external configurations: 12677540 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17541037 Total number of uncontracted configurations: 2267946431 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06124051 Zeroth-order valence energy: -14.17767594 Zeroth-order total energy: -126.98737623 First-order energy: -135.86907824 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.39 seconds. Energy denominators for pairs finished in 0 passes. Storage: 740643 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 1.06253373 -0.01876012 -262.87521459 -0.01876012 -0.86983599 0.63D-01 0.17D+00 3.60 2 1 1 1.23075703 -0.93913449 -263.79558896 -0.92037437 0.00126761 0.14D-03 0.16D-03 25.40 3 1 1 1.23029578 -0.93981568 -263.79627015 -0.00068119 -0.00063125 0.20D-05 0.36D-06 47.35 4 1 1 1.23038246 -0.93984668 -263.79630115 -0.00003100 0.00001086 0.12D-07 0.80D-08 69.39 5 1 1 1.23038138 -0.93984640 -263.79630087 0.00000028 -0.00000409 0.21D-09 0.46D-10 93.05 6 1 1 1.23038184 -0.93984654 -263.79630101 -0.00000014 0.00000011 0.25D-11 0.99D-12 116.47 Energies without level shift correction: 6 1 1 1.23038184 -0.87073199 -263.72718645 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00406881 0.00176494 Space S -0.16150503 0.06166513 Space P -0.70515815 0.16695176 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.5% 5.0% P 0.2% 84.3% 0.7% Initialization: 0.7% Other: 1.0% Total CPU: 116.5 seconds ===================================== gnormi= 1.00176494 gnorms= 0.06166513 gnormp= 0.16695176 gnorm= 1.23038184 ecorri= -0.00406881 ecorrs= -0.16150503 ecorrp= -0.70515815 ecorr= -0.93984654 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9322645 22222222//022222\\ 0.1662633 222222222002222202 -0.1403288 222222220202222220 -0.1335139 2222222/20/22222\\ 0.1112032 2222222220022222/\ 0.0955969 2222222/\/\2222220 0.0928126 22222222/\022222/\ -0.0625287 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 0.00176494 -0.00406881 0.93106295 Singles 0.06166513 -0.16150501 -0.34864904 Pairs 0.16695176 -0.70515813 -1.52226045 Total 1.23038184 -0.87073194 -0.93984654 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85645447 Nuclear energy 209.25154022 Kinetic energy 263.16561221 One electron energy -769.24142735 Two electron energy 296.19358613 Virial quotient -1.00239655 Correlation energy -0.93984654 !RSPT2 STATE 1.1 Energy -263.796301006413 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91582598 Dipole moment /Debye 0.00000000 0.00000000 -2.32764500 !RSPT expec <1.1|H|1.1> -263.640150422794 Correlation energy -0.96424524 !RSPT3 STATE 1.1 Energy -263.820699707298 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 1704.23 441.34 748.89 451.49 12.89 49.48 0.01 REAL TIME * 1731.75 SEC DISK USED * 9.51 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 176 conf 384 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 33431 conf 257581 CSFs N-2 el internal: 18023 conf 273004 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 4 1 2 ) Number of external orbitals: 344 ( 125 67 101 51 ) 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: 17 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66533566 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 257581 Number of internal configurations: 18048 Number of singly external configurations: 21732223 Number of doubly external configurations: 4851392 Total number of contracted configurations: 26601663 Total number of uncontracted configurations: 4285117751 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.46D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06124051 Zeroth-order valence energy: -13.79270201 Zeroth-order total energy: -126.60240230 First-order energy: -136.06293336 Diagonal Coupling coefficients finished. Storage:10260827 words, CPU-Time: 0.56 seconds. Energy denominators for pairs finished in 0 passes. Storage: 812433 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 1.07420212 -0.02226064 -262.68759629 -0.02226064 -0.88505867 0.74D-01 0.17D+00 5.11 2 1 1 1.24376541 -0.96015543 -263.62549109 -0.93789480 0.00120331 0.19D-03 0.13D-03 44.01 3 1 1 1.24330389 -0.96081677 -263.62615242 -0.00066133 -0.00060202 0.20D-05 0.32D-06 81.27 4 1 1 1.24339644 -0.96084921 -263.62618486 -0.00003244 0.00000582 0.16D-07 0.64D-08 121.28 5 1 1 1.24339676 -0.96084935 -263.62618501 -0.00000014 -0.00000385 0.26D-09 0.41D-10 161.25 6 1 1 1.24339729 -0.96084950 -263.62618516 -0.00000016 0.00000004 0.37D-11 0.96D-12 201.27 Energies without level shift correction: 6 1 1 1.24339729 -0.88783032 -263.55316598 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00537412 0.00312802 Space S -0.18294054 0.07343712 Space P -0.69951566 0.16683215 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.2% 6.7% P 0.1% 84.8% 0.4% Initialization: 0.5% Other: 0.8% Total CPU: 201.3 seconds ===================================== gnormi= 1.00312802 gnorms= 0.07343712 gnormp= 0.16683215 gnorm= 1.24339729 ecorri= -0.00537412 ecorrs= -0.18294054 ecorrp= -0.69951566 ecorr= -0.96084950 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222/20 0.8579902 222222/2200222222/ -0.3012613 222222/2//0222222\ 0.1825488 2222222220/2222/20 -0.1304731 222222222/02222/02 -0.1056940 222222/2\/0222222/ -0.1038616 22222222//\2222/20 0.0888800 2222222220/2222//\ -0.0802477 222222/22//22222\0 -0.0772692 2222222/2202222/20 0.0666665 222222/222022222/0 -0.0631949 2222222/2//2222/\\ -0.0587308 222222220/22222/20 -0.0565475 22222222/002222/22 -0.0563854 22222222/\/2222/20 -0.0539156 222222/220022222/2 -0.0518756 2222222/2002222/22 -0.0509498 222222/\2/0222222/ 0.0505588 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 0.00312802 -0.00537411 0.94921724 Singles 0.07343712 -0.18294052 -0.39597278 Pairs 0.16683215 -0.69951564 -1.51409397 Total 1.24339729 -0.88783027 -0.96084950 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66533566 Nuclear energy 209.25154022 Kinetic energy 263.26091054 One electron energy -769.01877102 Two electron energy 296.14104564 Virial quotient -1.00138750 Correlation energy -0.96084950 !RSPT2 STATE 1.4 Energy -263.626185162610 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.67726210 Dipole moment /Debye 0.00000000 0.00000000 -1.72131581 !RSPT expec <1.4|H|1.4> -263.452279945678 Correlation energy -0.97848437 !RSPT3 STATE 1.4 Energy -263.643820031961 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2897.03 500 700 610 900 950 970 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 20.42 500 610 700 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 * 2409.37 705.14 441.34 748.89 451.49 12.89 49.48 0.01 REAL TIME * 2443.39 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.643820031961 RS3 RS3 RS3 RS3 MULTI -263.64382003 -263.82069971 -263.64508071 -263.82091015 -262.66533566 ********************************************************************************************************************************** Molpro calculation terminated