Working directory : /state/partition1/1194962/molpro.dVIVty3uoe/ Global scratch directory : /state/partition1/1194962/molpro.dVIVty3uoe/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194962/molpro.dVIVty3uoe/ id : irsamc Nodes nprocs compute-14-3.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= 0.00 sec ***,cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation memory,2000,m file,2,cyclop_sa2cas4_avtz_3b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 11 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 -2.33113051 C 0.00000000 2.22209092 -0.56871188 C 0.00000000 -2.22209092 -0.56871188 C 0.00000000 1.38514451 1.83772922 C 0.00000000 -1.38514451 1.83772922 H 1.66130504 0.00000000 -3.56414299 H -1.66130504 0.00000000 -3.56414299 H 0.00000000 4.16550405 -1.18116624 H 0.00000000 -4.16550405 -1.18116624 H 0.00000000 2.54514584 3.51352303 H 0.00000000 -2.54514584 3.51352303} BASIS=AVTZ INT {MULTI occ,9,3,6,2 closed,9,1,6,0 wf,36,1,0 wf,36,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,3,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,3,2} Commands initialized (810), CPU time= 0.00 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 * cyclopentadiene, CASPT3(4,4)/aug-cc-pVTZ 1A1 and triplet 1B2 calculati 64 bit serial version DATE: 11-Jan-22 TIME: 11:28:00 ********************************************************************************************************************************** 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 cyclop_sa2cas4_avtz_3b2.wfu assigned. Implementation=df Size= 19.13 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 = 36.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.10618356 -0.04813093 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.15300232 _HOMO = 1.40000000 _EHOMO = -0.30664540 _LUMO = 10.10000000 _ELUMO = 0.03072019 _ENERGY(1:2) = -192.90898413 -192.78918419 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 156.89001588 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml _PGROUP = C2v _TIME = 15:08:02 _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) = 3.63253650 3.63253650 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -1.22214738 -1.22214738 _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 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.18 SEC DISK USED * 30.62 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 -2.331130510 2 C 6.00 0.000000000 2.222090920 -0.568711880 3 C 6.00 0.000000000 -2.222090920 -0.568711880 4 C 6.00 0.000000000 1.385144510 1.837729220 5 C 6.00 0.000000000 -1.385144510 1.837729220 6 H 1.00 1.661305040 0.000000000 -3.564142990 7 H 1.00 -1.661305040 0.000000000 -3.564142990 8 H 1.00 0.000000000 4.165504050 -1.181166240 9 H 1.00 0.000000000 -4.165504050 -1.181166240 10 H 1.00 0.000000000 2.545145840 3.513523030 11 H 1.00 0.000000000 -2.545145840 3.513523030 Bond lengths in Bohr (Angstrom) 1-2 2.836160694 1-3 2.836160694 1-6 2.068877525 1-7 2.068877525 2-4 2.547830069 ( 1.500831606) ( 1.500831606) ( 1.094802838) ( 1.094802838) ( 1.348253610) 2- 8 2.037634643 3- 5 2.547830069 3- 9 2.037634643 4- 5 2.770289020 4-10 2.038108922 ( 1.078269817) ( 1.348253610) ( 1.078269817) ( 1.465973817) ( 1.078520795) 5-11 2.038108922 ( 1.078520795) Bond angles 1-2-4 109.24179230 1-2-8 124.08891024 1-3-5 109.24179230 1-3-9 124.08891024 2-1-3 103.16165251 2-1-6 111.73712976 2-1-7 111.73712976 2-4-5 109.17738145 2- 4-10 126.13124677 3- 1- 6 111.73712976 3- 1- 7 111.73712976 3- 5- 4 109.17738145 3- 5-11 126.13124677 4- 2- 8 126.66929746 4- 5-11 124.69137178 5- 3- 9 126.66929746 5- 4-10 124.69137178 6- 1- 7 106.83475192 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 497 NUMBER OF SYMMETRY AOS: 440 NUMBER OF CONTRACTIONS: 368 ( 127A1 + 73B1 + 110B2 + 58A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 26 ( 11A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 156.89001588 Eigenvalues of metric 1 0.757E-05 0.946E-05 0.113E-04 0.166E-04 0.408E-04 0.595E-04 0.878E-04 0.123E-03 2 0.817E-04 0.304E-03 0.667E-03 0.137E-02 0.187E-02 0.238E-02 0.267E-02 0.368E-02 3 0.327E-05 0.453E-05 0.664E-05 0.107E-04 0.194E-04 0.248E-04 0.637E-04 0.919E-04 4 0.209E-03 0.499E-03 0.135E-02 0.193E-02 0.237E-02 0.271E-02 0.390E-02 0.490E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3307.733 MB (compressed) written to integral file ( 60.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 585351969. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998747 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 689609306. AND WROTE 577419416. INTEGRALS IN 1661 RECORDS. CPU TIME: 11.57 SEC, REAL TIME: 15.27 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.27 SEC, REAL TIME: 8.25 SEC FILE SIZES: FILE 1: 3340.8 MBYTE, FILE 4: 6966.8 MBYTE, TOTAL: 10307.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2831.53 500 700 610 900 950 970 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 7 19.13 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.12 43.00 0.01 REAL TIME * 51.74 SEC DISK USED * 9.62 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 ( 9 1 6 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 8 (8 determinants, 16 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2010 ( 2 closed/active, 1756 closed/virtual, 0 active/active, 252 active/virtual ) Total number of variables: 2038 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 7 6 0 -192.84908416 -192.84908416 0.00000000 0.00000006 0.00000000 0.00000000 0.43E-07 8.17 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.92E-11) Final energy: -192.84908416 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99981 2.1 2.00000 0.00000 4 1 s 0.98788 3.1 2.00000 0.00000 2 1 s 0.98650 4.1 2.00000 0.00000 1 2 s 0.37711 1 4 s -0.28006 2 2 s 0.55287 4 2 s 0.56933 5.1 2.00000 0.00000 1 2 s -0.60373 1 4 s 0.28961 2 1 pz 0.28054 4 2 s 0.58128 6 1 s -0.37936 6.1 2.00000 0.00000 1 2 s 0.32398 2 2 s -0.51967 4 2 s 0.26355 4 1 pz 0.35001 4 1 py -0.27093 6 1 s 0.36971 8 1 s -0.44022 10 1 s 0.26002 7.1 2.00000 0.00000 1 1 pz -0.25098 2 1 py 0.44910 4 1 pz 0.38917 4 1 py 0.29519 8 1 s 0.46740 10 1 s 0.47982 8.1 2.00000 0.00000 1 1 pz -0.31802 2 1 pz 0.55942 4 1 pz -0.35042 4 1 py 0.58882 6 1 s 0.34518 8 1 s -0.36706 9.1 2.00000 0.00000 1 4 s -0.26276 1 1 pz 0.47944 2 1 py -0.33483 4 4 s 0.25993 4 1 pz 0.26924 4 1 py 0.51328 6 1 s -0.37093 8 1 s -0.27230 10 1 s 0.50484 1.2 2.00000 0.00000 1 1 px 0.65273 6 1 s 0.82648 6 3 s -0.38755 2.2 1.00000 0.00000 2 1 px 0.43799 4 1 px 0.67691 3.2 1.00000 0.00000 2 1 px -0.81103 4 1 px 0.53493 6 1 s 0.29546 1.3 2.00000 0.00000 4 1 s 0.98032 2.3 2.00000 0.00000 2 1 s 0.98082 3.3 2.00000 0.00000 2 2 s 0.73056 2 4 s -0.25931 4 2 s 0.51369 8 1 s 0.29595 4.3 2.00000 0.00000 1 1 py -0.27053 2 2 s -0.36963 2 1 pz 0.37349 4 2 s 0.51980 8 1 s -0.39768 8 3 s 0.27754 10 1 s 0.51617 10 3 s -0.32200 5.3 2.00000 0.00000 2 4 s 0.32694 2 1 py 0.45297 2 1 pz -0.40893 4 4 s 0.27879 4 1 pz 0.59688 8 1 s 0.49659 8 3 s -0.27035 10 1 s 0.53317 10 3 s -0.27458 6.3 2.00000 0.00000 1 1 py -0.55483 2 1 py 0.52303 2 1 pz 0.39917 4 1 pz -0.25344 8 1 s 0.43765 10 1 s -0.31735 1.4 1.00000 0.00000 2 1 px 0.73378 4 1 px 0.49634 2.4 1.00000 0.00000 2 1 px 0.68175 4 1 px -1.00477 4 3 px -0.25398 CI Coefficients of symmetry 1 ============================= 20 20 0.95137465 22 00 -0.17857440 ba ab -0.11048523 ab ba -0.11048523 20 02 -0.07906875 02 20 -0.07805845 00 22 -0.07752903 bb aa 0.07625238 aa bb 0.07625238 Energy: -192.90898413 CI Coefficients of symmetry 3 ============================= 2a a0 0.93585551 a0 2a 0.27880373 a2 0a -0.12212640 0a a2 -0.10710679 2a 0a 0.08604020 a2 a0 -0.08134965 0a 2a -0.05782159 a0 a2 0.05188654 Energy: -192.78918419 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.908984129909 Nuclear energy 156.89001588 Kinetic energy 192.79429030 One electron energy -570.12219370 Two electron energy 220.32319369 Virial ratio 2.00059490 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10618347 Dipole moment /Debye 0.00000000 0.00000000 -0.26987378 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -192.789184191109 Nuclear energy 156.89001588 Kinetic energy 193.03335821 One electron energy -569.82113328 Two electron energy 220.14193322 Virial ratio 1.99873507 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.04813091 Dipole moment /Debye 0.00000000 0.00000000 -0.12232857 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.106183468919 au = -0.269873780935 Debye !MCSCF expec <1.3|DMZ|1.3> -0.048130913981 au = -0.122328568355 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.22405 1 1 s 0.99981 2.1 2.00000 -11.21729 4 1 s 0.98788 3.1 2.00000 -11.21255 2 1 s 0.98650 4.1 2.00000 -1.14705 1 2 s 0.37711 1 4 s -0.28006 2 2 s 0.55287 4 2 s 0.56933 5.1 2.00000 -0.94954 1 2 s -0.60373 1 4 s 0.28961 2 1 pz 0.28054 4 2 s 0.58128 6 1 s -0.37936 6.1 2.00000 -0.75070 1 2 s 0.32398 2 2 s -0.51967 4 2 s 0.26355 4 1 pz 0.35001 4 1 py -0.27093 6 1 s 0.36971 8 1 s -0.44022 10 1 s 0.26002 7.1 2.00000 -0.69226 1 1 pz -0.25098 2 1 py 0.44910 4 1 pz 0.38917 4 1 py 0.29519 8 1 s 0.46740 10 1 s 0.47982 8.1 2.00000 -0.52280 1 1 pz -0.31802 2 1 pz 0.55942 4 1 pz -0.35042 4 1 py 0.58882 6 1 s 0.34518 8 1 s -0.36706 9.1 2.00000 -0.50272 1 4 s -0.26276 1 1 pz 0.47944 2 1 py -0.33483 4 4 s 0.25993 4 1 pz 0.26924 4 1 py 0.51328 6 1 s -0.37093 8 1 s -0.27230 10 1 s 0.50484 1.2 2.00000 -0.56856 1 1 px 0.65273 6 1 s 0.82648 6 3 s -0.38755 2.2 1.90022 -0.41308 2 1 px 0.44152 4 1 px 0.67457 3.2 0.53042 0.07317 2 1 px -0.80911 4 1 px 0.53787 6 1 s 0.29476 1.3 2.00000 -11.21647 4 1 s 0.98032 2.3 2.00000 -11.21255 2 1 s 0.98082 3.3 2.00000 -0.96008 2 2 s 0.73056 2 4 s -0.25931 4 2 s 0.51369 8 1 s 0.29595 4.3 2.00000 -0.72324 1 1 py -0.27053 2 2 s -0.36963 2 1 pz 0.37349 4 2 s 0.51980 8 1 s -0.39768 8 3 s 0.27754 10 1 s 0.51617 10 3 s -0.32200 5.3 2.00000 -0.55777 2 4 s 0.32694 2 1 py 0.45297 2 1 pz -0.40893 4 4 s 0.27879 4 1 pz 0.59688 8 1 s 0.49659 8 3 s -0.27035 10 1 s 0.53317 10 3 s -0.27458 6.3 2.00000 -0.49783 1 1 py -0.55483 2 1 py 0.52303 2 1 pz 0.39917 4 1 pz -0.25344 8 1 s 0.43765 10 1 s -0.31735 1.4 1.46909 -0.23641 2 1 px 0.73034 4 1 px 0.50139 2.4 0.10027 0.28695 2 1 px 0.68543 4 1 px -1.00226 4 3 px -0.25404 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 ============================= 20 20 0.95197180 22 00 -0.17857440 ab ba -0.11012987 ba ab -0.11012987 20 02 -0.07946280 02 20 -0.07837801 00 22 -0.07752903 aa bb 0.07625238 bb aa 0.07625238 Energy: -192.90898413 CI Coefficients of symmetry 3 ============================= 2a a0 0.93504964 a0 2a 0.27931321 a2 0a -0.12292889 0a a2 -0.10659325 2a 0a 0.09021281 a2 a0 -0.08481377 0a 2a -0.05714193 a0 a2 0.05094845 Energy: -192.78918419 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 53.54 10.42 43.00 0.01 REAL TIME * 65.52 SEC DISK USED * 9.62 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: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 855 conf 1230 CSFs N-1 el internal: 1281 conf 3045 CSFs N-2 el internal: 912 conf 3239 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.27 sec, npass= 1 Memory used: 4.57 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90898413 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 225 Number of N-1 electron functions: 3045 Number of internal configurations: 448 Number of singly external configurations: 229818 Number of doubly external configurations: 3438342 Total number of contracted configurations: 3668608 Total number of uncontracted configurations: 50916636 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17368524 Zeroth-order valence energy: -17.02678971 Zeroth-order total energy: -97.31045907 First-order energy: -95.59852506 Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03688649 -0.01106595 -192.92005008 -0.01106595 -0.70311433 0.37D-01 0.16D+00 6.22 2 1 1 1.19907168 -0.76306161 -193.67204574 -0.75199566 0.00071939 0.65D-04 0.10D-03 6.60 3 1 1 1.19852562 -0.76331713 -193.67230126 -0.00025552 -0.00031199 0.86D-06 0.22D-06 6.97 4 1 1 1.19858252 -0.76333644 -193.67232057 -0.00001931 0.00000445 0.35D-08 0.44D-08 7.36 5 1 1 1.19858237 -0.76333641 -193.67232054 0.00000003 -0.00000173 0.69D-10 0.21D-10 7.73 Energies without level shift correction: 5 1 1 1.19858237 -0.70376170 -193.61274583 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00263595 0.00133058 Space S -0.08780774 0.03632453 Space P -0.61331802 0.16092726 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 1.0% 0.5% P 0.4% 11.9% 4.5% Initialization: 79.4% Other: 1.9% Total CPU: 7.7 seconds ===================================== gnormi= 1.00133058 gnorms= 0.03632453 gnormp= 0.16092726 gnorm= 1.19858237 ecorri= -0.00263595 ecorrs= -0.08780774 ecorrp= -0.61331802 ecorr= -0.76333641 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9519718 222222222222200 -0.1785744 2222222/\2222/\ 0.1440073 2222222//2222\\ 0.1320730 222222220222202 -0.0794628 222222202222220 -0.0783781 222222200222222 -0.0775290 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 62 1.4 1.4 27.1 27.1 1 1 1 0.06292302 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 0.00133058 -0.00263593 0.75761828 Singles 0.03632453 -0.08780775 -0.19048166 Pairs 0.16092726 -0.61331804 -1.33047304 Total 1.19858237 -0.70376172 -0.76333641 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90898413 Nuclear energy 156.89001588 Kinetic energy 193.22431074 One electron energy -569.70055491 Two electron energy 219.13821849 Virial quotient -1.00231860 Correlation energy -0.76333641 !RSPT2 STATE 1.1 Energy -193.672320543607 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.11004019 Dipole moment /Debye 0.00000000 0.00000000 -0.27967594 !RSPT expec <1.1|H|1.1> -193.568221027280 Correlation energy -0.79014991 !RSPT3 STATE 1.1 Energy -193.699134043237 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 76.75 23.21 10.42 43.00 0.01 REAL TIME * 90.26 SEC DISK USED * 9.62 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 8 conf 8 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 1281 conf 4809 CSFs N-2 el internal: 714 conf 5038 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.78918419 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4809 Number of internal configurations: 556 Number of singly external configurations: 361944 Number of doubly external configurations: 3372834 Total number of contracted configurations: 3735334 Total number of uncontracted configurations: 79026980 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17368524 Zeroth-order valence energy: -16.68787591 Zeroth-order total energy: -96.97154528 First-order energy: -95.81763892 Diagonal Coupling coefficients finished. Storage: 483685 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 323138 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 1.04079150 -0.01223745 -192.80142164 -0.01223745 -0.70624378 0.41D-01 0.16D+00 0.20 2 1 1 1.20553184 -0.76898454 -193.55816873 -0.75674709 0.00045554 0.71D-04 0.92D-04 0.69 3 1 1 1.20567432 -0.76939115 -193.55857534 -0.00040661 -0.00026963 0.10D-05 0.24D-06 1.18 4 1 1 1.20573044 -0.76941012 -193.55859431 -0.00001897 0.00000375 0.50D-08 0.59D-08 1.67 5 1 1 1.20573131 -0.76941040 -193.55859459 -0.00000028 -0.00000165 0.13D-09 0.36D-10 2.16 6 1 1 1.20573165 -0.76941050 -193.55859469 -0.00000010 0.00000003 0.15D-11 0.12D-11 2.64 Energies without level shift correction: 6 1 1 1.20573165 -0.70769100 -193.49687520 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00204636 0.00106643 Space S -0.08773755 0.04045441 Space P -0.61790710 0.16421082 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.8% S 4.2% 4.5% P 1.1% 61.4% 16.3% Initialization: 4.9% Other: 6.8% Total CPU: 2.6 seconds ===================================== gnormi= 1.00106643 gnorms= 0.04045441 gnormp= 0.16421082 gnorm= 1.20573165 ecorri= -0.00204636 ecorrs= -0.08773755 ecorrp= -0.61790710 ecorr= -0.76941050 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9350496 2222222/022222/ 0.2793132 2222222/222220/ -0.1229289 22222220/2222/2 -0.1065932 22222222/22220/ 0.0902128 2222222/22222/0 -0.0848138 22222220/22222/ -0.0571419 2222222/02222/2 0.0509484 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 0.00106643 -0.00204636 0.76496082 Singles 0.04045441 -0.08773754 -0.19077871 Pairs 0.16421082 -0.61790708 -1.34359262 Total 1.20573165 -0.70769098 -0.76941050 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.78918419 Nuclear energy 156.89001588 Kinetic energy 193.47822050 One electron energy -569.46868819 Two electron energy 219.02007762 Virial quotient -1.00041542 Correlation energy -0.76941050 !RSPT2 STATE 1.3 Energy -193.558594692076 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.05712975 Dipole moment /Debye 0.00000000 0.00000000 -0.14519984 !RSPT expec <1.3|H|1.3> -193.444459971890 Correlation energy -0.79008674 !RSPT3 STATE 1.3 Energy -193.579270936061 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 95.78 19.02 23.21 10.42 43.00 0.01 REAL TIME * 110.31 SEC DISK USED * 9.62 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: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 855 conf 1230 CSFs N-1 el internal: 1281 conf 3045 CSFs N-2 el internal: 912 conf 3239 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90898413 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 225 Number of N-1 electron functions: 3045 Number of internal configurations: 448 Number of singly external configurations: 229818 Number of doubly external configurations: 3438342 Total number of contracted configurations: 3668608 Total number of uncontracted configurations: 50916636 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.54D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17368524 Zeroth-order valence energy: -10.61568947 Zeroth-order total energy: -90.89935884 First-order energy: -102.00962529 Diagonal Coupling coefficients finished. Storage: 475067 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 318255 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 1.03497876 -0.01049363 -192.91947776 -0.01049363 -0.70000745 0.35D-01 0.16D+00 0.20 2 1 1 1.19624693 -0.75914171 -193.66812584 -0.74864808 0.00068399 0.58D-04 0.96D-04 0.58 3 1 1 1.19572553 -0.75938165 -193.66836578 -0.00023994 -0.00029448 0.74D-06 0.20D-06 0.96 4 1 1 1.19577898 -0.75939972 -193.66838385 -0.00001807 0.00000404 0.29D-08 0.37D-08 1.35 5 1 1 1.19577886 -0.75939970 -193.66838383 0.00000002 -0.00000157 0.53D-10 0.17D-10 1.72 Energies without level shift correction: 5 1 1 1.19577886 -0.70066604 -193.60965017 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00255971 0.00124145 Space S -0.08594360 0.03448000 Space P -0.61216274 0.16005740 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.2% S 4.7% 2.9% P 1.7% 54.1% 20.3% Initialization: 7.6% Other: 7.6% Total CPU: 1.7 seconds ===================================== gnormi= 1.00124145 gnorms= 0.03448000 gnormp= 0.16005740 gnorm= 1.19577886 ecorri= -0.00255971 ecorrs= -0.08594360 ecorrp= -0.61216274 ecorr= -0.75939970 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9519718 222222222222200 -0.1785744 2222222/\2222/\ 0.1440073 2222222//2222\\ 0.1320730 222222220222202 -0.0794628 222222202222220 -0.0783781 222222200222222 -0.0775290 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 0.00124145 -0.00255970 0.75385118 Singles 0.03448000 -0.08594360 -0.18629573 Pairs 0.16005740 -0.61216276 -1.32695515 Total 1.19577886 -0.70066606 -0.75939970 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90898413 Nuclear energy 156.89001588 Kinetic energy 193.22690144 One electron energy -569.71771178 Two electron energy 219.15931207 Virial quotient -1.00228479 Correlation energy -0.75939970 !RSPT2 STATE 1.1 Energy -193.668383831366 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.10917487 Dipole moment /Debye 0.00000000 0.00000000 -0.27747667 !RSPT expec <1.1|H|1.1> -193.569458458650 Correlation energy -0.78978141 !RSPT3 STATE 1.1 Energy -193.698765543796 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 112.96 17.17 19.02 23.21 10.42 43.00 0.01 REAL TIME * 128.41 SEC DISK USED * 9.62 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 Triplet Number of electrons: 36 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 8 conf 8 CSFs N elec internal: 805 conf 1555 CSFs N-1 el internal: 1281 conf 4809 CSFs N-2 el internal: 714 conf 5038 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 4 ( 0 2 0 2 ) Number of external orbitals: 348 ( 118 70 104 56 ) 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.78918419 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.60D-01 Number of N-2 electron functions: 221 Number of N-1 electron functions: 4809 Number of internal configurations: 556 Number of singly external configurations: 361944 Number of doubly external configurations: 3372834 Total number of contracted configurations: 3735334 Total number of uncontracted configurations: 79026980 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.31D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17368524 Zeroth-order valence energy: -10.49880803 Zeroth-order total energy: -90.78247740 First-order energy: -102.00670679 Diagonal Coupling coefficients finished. Storage: 483685 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 323138 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 1.03427239 -0.01028172 -192.79946591 -0.01028172 -0.69638806 0.34D-01 0.16D+00 0.21 2 1 1 1.19596713 -0.75625283 -193.54543702 -0.74597111 0.00041329 0.51D-04 0.73D-04 0.69 3 1 1 1.19606135 -0.75658630 -193.54577049 -0.00033347 -0.00022386 0.59D-06 0.16D-06 1.18 4 1 1 1.19610659 -0.75660142 -193.54578562 -0.00001512 0.00000277 0.23D-08 0.30D-08 1.67 5 1 1 1.19610688 -0.75660150 -193.54578569 -0.00000008 -0.00000117 0.43D-10 0.13D-10 2.16 Energies without level shift correction: 5 1 1 1.19610688 -0.69776944 -193.48695363 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00190762 0.00091293 Space S -0.08198868 0.03397485 Space P -0.61387314 0.16121910 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 4.2% 3.7% P 1.4% 60.6% 16.2% Initialization: 6.0% Other: 6.9% Total CPU: 2.2 seconds ===================================== gnormi= 1.00091293 gnorms= 0.03397485 gnormp= 0.16121910 gnorm= 1.19610688 ecorri= -0.00190762 ecorrs= -0.08198868 ecorrp= -0.61387314 ecorr= -0.75660150 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9350496 2222222/022222/ 0.2793132 2222222/222220/ -0.1229289 22222220/2222/2 -0.1065932 22222222/22220/ 0.0902128 2222222/22222/0 -0.0848138 22222220/22222/ -0.0571419 2222222/02222/2 0.0509484 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 0.00091293 -0.00190761 0.75246460 Singles 0.03397485 -0.08198869 -0.17780303 Pairs 0.16121910 -0.61387315 -1.33126307 Total 1.19610688 -0.69776945 -0.75660150 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.78918419 Nuclear energy 156.89001588 Kinetic energy 193.47604433 One electron energy -569.48380940 Two electron energy 219.04800783 Virial quotient -1.00036047 Correlation energy -0.75660150 !RSPT2 STATE 1.3 Energy -193.545785693030 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.05293919 Dipole moment /Debye 0.00000000 0.00000000 -0.13454918 !RSPT expec <1.3|H|1.3> -193.447811322183 Correlation energy -0.78778860 !RSPT3 STATE 1.3 Energy -193.576972791725 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2915.58 500 700 610 900 950 970 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 7 19.14 500 610 700 1000 520 2100 2140 VAR BASINP GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 131.57 18.60 17.17 19.02 23.21 10.42 43.00 0.01 REAL TIME * 147.95 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.576972791725 RS3 RS3 RS3 RS3 MULTI -193.57697279 -193.69876554 -193.57927094 -193.69913404 -192.78918419 ********************************************************************************************************************************** Molpro calculation terminated