Working directory : /state/partition2/1196516/molpro.jRfd6ll3xF/ Global scratch directory : /state/partition2/1196516/molpro.jRfd6ll3xF/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196516/molpro.jRfd6ll3xF/ 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 ***,pyrimidine, CASPT3(10,8)/aug-cc-pVTZ 1A1,1A2 calculation memory,2000,m file,2,pyrim_sa2cas8_avtz_a2.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,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 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 1A1,1A2 calculation 64 bit serial version DATE: 26-Jan-22 TIME: 21:32:09 ********************************************************************************************************************************** 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_a2.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) = -0.96392984 -0.48277575 _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) = -262.85584434 -262.65316358 _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) = 6.79741585 6.79741585 _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 * 0.13 0.02 REAL TIME * 0.29 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: 11.76 SEC, REAL TIME: 16.40 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.88 SEC, REAL TIME: 10.26 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 * 50.56 50.43 0.02 REAL TIME * 60.46 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=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 280 (780 determinants, 3136 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: 4054 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 17 46 0 -262.75450396 -262.75450396 -0.00000000 0.00002869 0.00000000 0.00000001 0.37E-06 7.47 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.60E-08) Final energy: -262.75450396 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99917 2.1 2.00000 0.00000 1 1 s 1.00024 3.1 2.00000 0.00000 3 1 s 1.00029 4.1 2.00000 0.00000 2 1 s 1.00033 5.1 2.00000 0.00000 1 2 s 0.41678 2 4 s -0.30346 3 2 s 0.38527 5 2 s 0.67153 8 3 s 0.30839 9 3 s -0.31041 6.1 2.00000 0.00000 1 2 s -0.38682 2 2 s 0.59395 3 2 s 0.52812 7.1 2.00000 0.00000 1 2 s 0.46186 2 2 s 0.44443 3 1 pz -0.35920 3 1 py -0.25105 5 1 pz 0.40282 7 1 s 0.27742 8 3 s -0.26142 8.1 2.00000 0.00000 1 1 pz 0.29465 3 1 py 0.51848 7 1 s 0.37754 9 1 s 0.63384 9.1 2.00000 0.00000 1 1 pz 0.28991 2 1 pz 0.59507 3 2 s 0.26026 7 1 s 0.34892 8 1 s -0.68472 10.1 2.00000 0.00000 1 1 pz 0.50426 3 1 pz 0.44248 5 1 pz -0.39834 7 1 s 0.54862 7 3 s -0.36454 8 1 s 0.28043 9 1 s -0.42286 9 3 s 0.28247 11.1 1.00000 0.00000 5 2 s 0.47490 5 1 pz 0.45775 5 1 py 0.58643 1.2 1.00000 0.00000 2 1 px 0.36318 3 1 px 0.50219 5 1 px 0.45753 2.2 1.00000 0.00000 1 1 px -0.48735 2 1 px 0.47390 3 1 px 0.29294 5 1 px -0.46073 3.2 1.00000 0.00000 1 1 px 0.71148 2 1 px 0.46139 3 1 px -0.32816 5 1 px -0.46236 4.2 1.00000 0.00000 1 1 px -0.43072 2 1 px 0.63929 3 1 px -0.73654 5 1 px 0.76884 1.3 2.00000 0.00000 5 1 s 0.99883 2.3 2.00000 0.00000 3 1 s 1.00054 3.3 2.00000 0.00000 1 1 py 0.25158 3 2 s 0.45406 5 2 s 0.78508 4.3 2.00000 0.00000 1 1 py -0.34338 2 1 py 0.29852 3 2 s 0.67039 5 2 s -0.33416 5 1 pz -0.30170 9 1 s 0.39882 5.3 2.00000 0.00000 1 1 py -0.37924 2 1 py -0.39402 3 1 pz 0.57350 5 1 py 0.27865 5 1 pz -0.51666 6.3 2.00000 0.00000 2 1 py -0.41900 3 4 s 0.28098 3 1 py 0.70819 9 1 s 0.68129 9 3 s -0.34010 7.3 1.00000 0.00000 1 1 py -0.28846 5 2 s 0.26428 5 1 py 0.79829 5 1 pz 0.32823 1.4 1.00000 0.00000 3 1 px 0.52847 5 1 px 0.69565 2.4 1.00000 0.00000 3 1 px 0.83422 5 1 px -0.77024 CI Coefficients of symmetry 1 ============================= 2 2200 2 20 0.93427365 2 2200 2 02 -0.14138283 2 2020 2 20 -0.14108511 2 2aa0 2 bb 0.09807674 2 2bb0 2 aa 0.09807674 2 2ab0 2 ab -0.07952904 2 2ba0 2 ba -0.07952904 2 b20b 2 aa 0.06409488 2 a20a 2 bb 0.06409488 2 baab 2 20 -0.05954459 2 abba 2 20 -0.05954459 2 2200 2 ba -0.05059252 2 2200 2 ab 0.05059252 Energy: -262.85584434 CI Coefficients of symmetry 4 ============================= 2 22b0 a 20 -0.63717836 2 22a0 b 20 0.63717836 a 2bb0 2 2a 0.12888053 b 2aa0 2 2b 0.12888053 b 2200 2 2a -0.08680334 a 2200 2 2b 0.08680334 a 2ab0 2 2b -0.08577940 b 2ba0 2 2a -0.08577940 2 22b0 a 02 0.07327436 2 22a0 b 02 -0.07327436 2 2aba b 20 -0.06944179 2 2bab a 20 -0.06944179 a 2220 2 b0 0.06600579 b 2220 2 a0 -0.06600579 2 b200 a 22 0.05663312 2 a200 b 22 -0.05663312 2 2aab b 20 0.05587279 2 2bba a 20 0.05587279 2 220b a ba -0.05548503 2 220a b ab -0.05548503 2 2a20 b 20 -0.05302188 2 2b20 a 20 0.05302188 Energy: -262.65316358 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.855844342076 Nuclear energy 209.25154022 Kinetic energy 262.65216625 One electron energy -769.71332385 Two electron energy 297.60593929 Virial ratio 2.00077547 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.96392998 Dipole moment /Debye 0.00000000 0.00000000 -2.44990516 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.653163576592 Nuclear energy 209.25154022 Kinetic energy 262.62143811 One electron energy -769.37720609 Two electron energy 297.47250229 Virial ratio 2.00012080 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.48277634 Dipole moment /Debye 0.00000000 0.00000000 -1.22701469 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> -0.963929979247 au = -2.449905156654 Debye !MCSCF expec <1.4|DMZ|1.4> -0.482776341194 au = -1.227014693251 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59660 5 1 s 0.99917 2.1 2.00000 -11.28171 1 1 s 1.00024 3.1 2.00000 -11.28125 3 1 s 1.00029 4.1 2.00000 -11.23099 2 1 s 1.00033 5.1 2.00000 -1.31472 1 2 s 0.41678 2 4 s -0.30346 3 2 s 0.38527 5 2 s 0.67153 8 3 s 0.30839 9 3 s -0.31041 6.1 2.00000 -1.06608 1 2 s -0.38682 2 2 s 0.59395 3 2 s 0.52812 7.1 2.00000 -0.88651 1 2 s 0.46186 2 2 s 0.44443 3 1 pz -0.35920 3 1 py -0.25105 5 1 pz 0.40282 7 1 s 0.27742 8 3 s -0.26142 8.1 2.00000 -0.71722 1 1 pz 0.29465 3 1 py 0.51848 7 1 s 0.37754 9 1 s 0.63384 9.1 2.00000 -0.63563 1 1 pz 0.28991 2 1 pz 0.59507 3 2 s 0.26026 7 1 s 0.34892 8 1 s -0.68472 10.1 2.00000 -0.55614 1 1 pz 0.50426 3 1 pz 0.44248 5 1 pz -0.39834 7 1 s 0.54862 7 3 s -0.36454 8 1 s 0.28043 9 1 s -0.42286 9 3 s 0.28247 11.1 1.94979 -0.49867 5 2 s 0.47490 5 1 pz 0.45775 5 1 py 0.58643 1.2 1.95416 -0.57474 1 1 px 0.36147 3 1 px 0.40648 5 1 px 0.56363 2.2 1.89938 -0.36639 1 1 px -0.41132 2 1 px 0.55795 3 1 px 0.40586 5 1 px -0.31928 3.2 0.54334 0.05165 1 1 px 0.68147 2 1 px 0.50208 3 1 px -0.37687 5 1 px -0.41059 4.2 0.05800 0.36243 1 1 px -0.47422 2 1 px 0.60127 3 1 px -0.71848 5 1 px 0.79893 1.3 2.00000 -15.59661 5 1 s 0.99883 2.3 2.00000 -11.28124 3 1 s 1.00054 3.3 2.00000 -1.20025 1 1 py 0.25158 3 2 s 0.45406 5 2 s 0.78508 4.3 2.00000 -0.89047 1 1 py -0.34338 2 1 py 0.29852 3 2 s 0.67039 5 2 s -0.33416 5 1 pz -0.30170 9 1 s 0.39882 5.3 2.00000 -0.69842 1 1 py -0.37924 2 1 py -0.39402 3 1 pz 0.57350 5 1 py 0.27865 5 1 pz -0.51666 6.3 2.00000 -0.58059 2 1 py -0.41900 3 4 s 0.28098 3 1 py 0.70819 9 1 s 0.68129 9 3 s -0.34010 7.3 1.54703 -0.36015 1 1 py -0.28846 5 2 s 0.26428 5 1 py 0.79829 5 1 pz 0.32823 1.4 1.90809 -0.42953 3 1 px 0.51067 5 1 px 0.71182 2.4 0.14023 0.11447 3 1 px 0.84523 5 1 px -0.75532 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 0.93190908 2 2200 2 02 -0.13868446 2 2020 2 20 -0.13458932 2 2aa0 2 bb 0.09532011 2 2bb0 2 aa 0.09532011 2 2ab0 2 ab -0.07935797 2 2ba0 2 ba -0.07935797 2 2200 2 ba -0.07334462 2 2200 2 ab 0.07334462 2 b20b 2 aa 0.06514328 2 a20a 2 bb 0.06514328 2 baab 2 20 -0.05612068 2 abba 2 20 -0.05612068 Energy: -262.85584434 CI Coefficients of symmetry 4 ============================= 2 22b0 a 20 -0.63700471 2 22a0 b 20 0.63700471 a 2bb0 2 2a 0.12165941 b 2aa0 2 2b 0.12165941 b 2200 2 2a -0.08735580 a 2200 2 2b 0.08735580 a 2ab0 2 2b -0.07878482 b 2ba0 2 2a -0.07878482 2 22b0 a 02 0.07300674 2 22a0 b 02 -0.07300674 2 2bab a 20 -0.07092066 2 2aba b 20 -0.07092066 a 2220 2 b0 0.06375523 b 2220 2 a0 -0.06375523 2 2bba a 20 0.06270348 2 2aab b 20 0.06270348 2 b220 a 20 -0.05557016 2 a220 b 20 0.05557016 2 220b a ba -0.05377075 2 220a b ab -0.05377075 Energy: -262.65316358 ********************************************************************************************************************************** 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 * 63.56 13.00 50.43 0.02 REAL TIME * 74.72 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: 5.07 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 -262.85584434 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= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06117754 Zeroth-order valence energy: -21.54587055 Zeroth-order total energy: -134.35550787 First-order energy: -128.50033648 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.46 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 1.06687643 -0.02006293 -262.87590727 -0.02006293 -0.87627082 0.67D-01 0.17D+00 10.78 2 1 1 1.23601917 -0.94666633 -263.80251067 -0.92660340 0.00141735 0.19D-03 0.19D-03 37.17 3 1 1 1.23547389 -0.94743921 -263.80328355 -0.00077287 -0.00072472 0.30D-05 0.49D-06 61.23 4 1 1 1.23557124 -0.94747520 -263.80331954 -0.00003599 0.00001638 0.28D-07 0.13D-07 85.04 5 1 1 1.23557052 -0.94747506 -263.80331940 0.00000014 -0.00000557 0.63D-09 0.10D-09 109.53 6 1 1 1.23557113 -0.94747524 -263.80331958 -0.00000018 0.00000022 0.12D-10 0.29D-11 133.93 Energies without level shift correction: 6 1 1 1.23557113 -0.87680390 -263.73264824 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00419151 0.00187740 Space S -0.16592424 0.06573517 Space P -0.70668815 0.16795856 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 5.7% 4.4% P 0.2% 80.9% 0.7% Initialization: 5.8% Other: 0.9% Total CPU: 133.9 seconds ===================================== gnormi= 1.00187740 gnorms= 0.06573517 gnormp= 0.16795856 gnorm= 1.23557113 ecorri= -0.00419151 ecorrs= -0.16592424 ecorrp= -0.70668815 ecorr= -0.94747524 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9319090 22222222//022222\\ 0.1651000 222222222002222202 -0.1386848 222222220202222220 -0.1345889 2222222/20/22222\\ 0.1128317 2222222220022222/\ 0.1037251 2222222/\/\2222220 0.0937078 22222222/\022222/\ -0.0633953 2222222/2\02222220 0.0531334 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 0.00187740 -0.00419150 0.93841647 Singles 0.06573517 -0.16592420 -0.35859579 Pairs 0.16795856 -0.70668812 -1.52729592 Total 1.23557113 -0.87680382 -0.94747524 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85584434 Nuclear energy 209.25154022 Kinetic energy 263.16040107 One electron energy -769.23537942 Two electron energy 296.18051962 Virial quotient -1.00244307 Correlation energy -0.94747524 !RSPT2 STATE 1.1 Energy -263.803319581354 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91004935 Dipole moment /Debye 0.00000000 0.00000000 -2.31296321 !RSPT expec <1.1|H|1.1> -263.636966207603 Correlation energy -0.96513157 !RSPT3 STATE 1.1 Energy -263.820975915292 ********************************************************************************************************************************** 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 * 538.40 474.84 13.00 50.43 0.02 REAL TIME * 555.90 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33431 conf 144102 CSFs N-2 el internal: 18023 conf 141652 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65316358 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06117754 Zeroth-order valence energy: -20.97224174 Zeroth-order total energy: -133.78187905 First-order energy: -128.87128452 Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.09063829 -0.02719149 -262.68035506 -0.02719149 -0.90705227 0.91D-01 0.17D+00 3.36 2 1 1 1.26416982 -0.98877054 -263.64193411 -0.96157905 0.00149046 0.34D-03 0.18D-03 26.63 3 1 1 1.26405717 -0.98982752 -263.64299109 -0.00105698 -0.00083311 0.54D-05 0.59D-06 50.89 4 1 1 1.26416968 -0.98987006 -263.64303364 -0.00004254 0.00001051 0.84D-07 0.17D-07 75.46 5 1 1 1.26417495 -0.98987177 -263.64303535 -0.00000171 -0.00000744 0.30D-08 0.23D-09 100.16 6 1 1 1.26417570 -0.98987200 -263.64303557 -0.00000023 0.00000014 0.96D-10 0.83D-11 124.15 7 1 1 1.26417588 -0.98987204 -263.64303562 -0.00000005 -0.00000011 0.48D-11 0.29D-12 147.44 Energies without level shift correction: 7 1 1 1.26417588 -0.91061928 -263.56378286 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00641775 0.00456444 Space S -0.20007635 0.08950233 Space P -0.70412518 0.17010911 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 5.9% 4.7% P 0.1% 85.9% 0.7% Initialization: 0.5% Other: 1.0% Total CPU: 147.4 seconds ===================================== gnormi= 1.00456444 gnorms= 0.08950233 gnormp= 0.17010911 gnorm= 1.26417588 ecorri= -0.00641775 ecorrs= -0.20007635 ecorrp= -0.70412518 ecorr= -0.98987204 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 0.9008604 222222/2\/0222222\ -0.1645342 222222/2/\0222222\ -0.1364593 222222/2200222222\ 0.1235411 22222222//\2222\20 0.1086061 222222222/02222\02 -0.1032466 2222222220/2222\/\ -0.0921733 222222/222022222\0 0.0901640 222222/22\/22222\0 0.0859020 22222222/\/2222\20 -0.0791374 2222222/2202222\20 0.0785878 2222222/2//2222\\\ -0.0691550 222222//2\0222222\ 0.0673019 22222222/002222\22 -0.0655829 2222222/2002222\22 -0.0655054 222222220/02222\22 -0.0569752 222222220/22222\20 -0.0562580 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 0.00456444 -0.00641774 0.97591945 Singles 0.08950233 -0.20007636 -0.43497869 Pairs 0.17010911 -0.70412518 -1.53081281 Total 1.26417588 -0.91061928 -0.98987204 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65316358 Nuclear energy 209.25154022 Kinetic energy 263.24786268 One electron energy -768.91189966 Two electron energy 296.01732381 Virial quotient -1.00150114 Correlation energy -0.98987204 !RSPT2 STATE 1.4 Energy -263.643035621517 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.53056121 Dipole moment /Debye 0.00000000 0.00000000 -1.34846376 !RSPT expec <1.4|H|1.4> -263.431555000254 Correlation energy -0.98402367 !RSPT3 STATE 1.4 Energy -263.637187245322 ********************************************************************************************************************************** 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 * 1011.96 473.56 474.84 13.00 50.43 0.02 REAL TIME * 1034.40 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 -262.85584434 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= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06117754 Zeroth-order valence energy: -14.16786971 Zeroth-order total energy: -126.97750702 First-order energy: -135.87833732 Diagonal Coupling coefficients finished. Storage: 9563434 words, CPU-Time: 0.32 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 1.06267383 -0.01880215 -262.87464649 -0.01880215 -0.87066716 0.63D-01 0.17D+00 3.38 2 1 1 1.23113036 -0.93982942 -263.79567377 -0.92102727 0.00123928 0.15D-03 0.17D-03 26.31 3 1 1 1.23057765 -0.94052543 -263.79636977 -0.00069601 -0.00066463 0.22D-05 0.39D-06 49.42 4 1 1 1.23066884 -0.94055842 -263.79640276 -0.00003299 0.00001234 0.15D-07 0.99D-08 73.93 5 1 1 1.23066811 -0.94055825 -263.79640260 0.00000016 -0.00000464 0.29D-09 0.59D-10 97.46 6 1 1 1.23066861 -0.94055840 -263.79640274 -0.00000015 0.00000013 0.38D-11 0.15D-11 123.92 Energies without level shift correction: 6 1 1 1.23066861 -0.87135782 -263.72720216 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00408593 0.00177177 Space S -0.16189615 0.06182914 Space P -0.70537573 0.16706770 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.1% 4.7% P 0.1% 85.3% 0.7% Initialization: 0.6% Other: 1.0% Total CPU: 123.9 seconds ===================================== gnormi= 1.00177177 gnorms= 0.06182914 gnormp= 0.16706770 gnorm= 1.23066861 ecorri= -0.00408593 ecorrs= -0.16189615 ecorrp= -0.70537573 ecorr= -0.94055840 Reference coefficients greater than 0.0500000 ============================================= 222222222002222220 0.9319090 22222222//022222\\ 0.1651000 222222222002222202 -0.1386848 222222220202222220 -0.1345889 2222222/20/22222\\ 0.1128317 2222222220022222/\ 0.1037251 2222222/\/\2222220 0.0937078 22222222/\022222/\ -0.0633953 2222222/2\02222220 0.0531334 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 0.00177177 -0.00408593 0.93173749 Singles 0.06182914 -0.16189613 -0.34950688 Pairs 0.16706770 -0.70537571 -1.52278902 Total 1.23066861 -0.87135776 -0.94055840 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85584434 Nuclear energy 209.25154022 Kinetic energy 263.16675035 One electron energy -769.24888690 Two electron energy 296.20094394 Virial quotient -1.00239260 Correlation energy -0.94055840 !RSPT2 STATE 1.1 Energy -263.796402743029 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.91794497 Dipole moment /Debye 0.00000000 0.00000000 -2.33303057 !RSPT expec <1.1|H|1.1> -263.639891624071 Correlation energy -0.96490234 !RSPT3 STATE 1.1 Energy -263.820746686991 ********************************************************************************************************************************** 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 * 1468.95 456.99 473.56 474.84 13.00 50.43 0.02 REAL TIME * 1496.93 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33431 conf 144102 CSFs N-2 el internal: 18023 conf 141652 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: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65316358 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144102 Number of internal configurations: 11348 Number of singly external configurations: 12179238 Number of doubly external configurations: 4851392 Total number of contracted configurations: 17041978 Total number of uncontracted configurations: 2223117282 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06117754 Zeroth-order valence energy: -13.85470904 Zeroth-order total energy: -126.66434636 First-order energy: -135.98881722 Diagonal Coupling coefficients finished. Storage: 9163281 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723851 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 1.07655511 -0.02296653 -262.67613011 -0.02296653 -0.88983775 0.77D-01 0.17D+00 3.75 2 1 1 1.24619823 -0.96593539 -263.61909897 -0.94296886 0.00120521 0.21D-03 0.15D-03 29.42 3 1 1 1.24583843 -0.96671538 -263.61987896 -0.00077999 -0.00067850 0.25D-05 0.35D-06 54.81 4 1 1 1.24593621 -0.96675039 -263.61991397 -0.00003501 0.00000519 0.21D-07 0.82D-08 78.26 5 1 1 1.24593709 -0.96675071 -263.61991429 -0.00000032 -0.00000476 0.38D-09 0.54D-10 101.67 6 1 1 1.24593768 -0.96675089 -263.61991446 -0.00000017 0.00000003 0.58D-11 0.14D-11 125.27 Energies without level shift correction: 6 1 1 1.24593768 -0.89296958 -263.54613316 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00563775 0.00326919 Space S -0.18813442 0.07581901 Space P -0.69919741 0.16684949 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.6% S 5.9% 4.6% P 0.2% 85.3% 0.7% Initialization: 0.6% Other: 1.0% Total CPU: 125.3 seconds ===================================== gnormi= 1.00326919 gnorms= 0.07581901 gnormp= 0.16684949 gnorm= 1.24593768 ecorri= -0.00563775 ecorrs= -0.18813442 ecorrp= -0.69919741 ecorr= -0.96675089 Reference coefficients greater than 0.0500000 ============================================= 222222222/02222\20 0.9008604 222222/2\/0222222\ -0.1645342 222222/2/\0222222\ -0.1364593 222222/2200222222\ 0.1235411 22222222//\2222\20 0.1086061 222222222/02222\02 -0.1032466 2222222220/2222\/\ -0.0921733 222222/222022222\0 0.0901640 222222/22\/22222\0 0.0859020 22222222/\/2222\20 -0.0791374 2222222/2202222\20 0.0785878 2222222/2//2222\\\ -0.0691550 222222//2\0222222\ 0.0673019 22222222/002222\22 -0.0655829 2222222/2002222\22 -0.0655054 222222220/02222\22 -0.0569752 222222220/22222\20 -0.0562580 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 0.00326919 -0.00563775 0.95454369 Singles 0.07581901 -0.18813438 -0.40735788 Pairs 0.16684949 -0.69919739 -1.51393669 Total 1.24593768 -0.89296952 -0.96675089 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65316358 Nuclear energy 209.25154022 Kinetic energy 263.23743645 One electron energy -768.94204064 Two electron energy 296.07058595 Virial quotient -1.00145298 Correlation energy -0.96675089 !RSPT2 STATE 1.4 Energy -263.619914462893 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.52134797 Dipole moment /Debye 0.00000000 0.00000000 -1.32504758 !RSPT expec <1.4|H|1.4> -263.442315154016 Correlation energy -0.98323366 !RSPT3 STATE 1.4 Energy -263.636397237070 ********************************************************************************************************************************** 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 * 1920.05 451.10 456.99 473.56 474.84 13.00 50.43 0.02 REAL TIME * 1953.52 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.636397237070 RS3 RS3 RS3 RS3 MULTI -263.63639724 -263.82074669 -263.63718725 -263.82097592 -262.65316358 ********************************************************************************************************************************** Molpro calculation terminated