Working directory : /state/partition1/1194936/molpro.nlMFTVlNZ3/ Global scratch directory : /state/partition1/1194936/molpro.nlMFTVlNZ3/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194936/molpro.nlMFTVlNZ3/ 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(4,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation memory,2000,m file,2,cyclop_sa3cas6_avtz_b2.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,9,5,6,2 closed,9,1,6,0 wf,36,1,0 wf,36,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,3,0} {RS3,shift=0.3 state,1,2 wf,36,3,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,3,0} {RS3,shift=0.3,ipea=0.25 state,1,2 wf,36,3,0} 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 * cyclopentadiene, CASPT3(4,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation 64 bit serial version DATE: 11-Jan-22 TIME: 09:32:17 ********************************************************************************************************************************** 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_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 22.91 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(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -0.26921094 1.85904375 -0.76956297 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.14255332 _HOMO = 1.40000000 _EHOMO = -0.30417611 _LUMO = 3.20000000 _ELUMO = 0.13061344 _ENERGY(1:3) = -192.90310972 -192.67685184 -192.65660867 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 156.89001588 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 08-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPENTADIENE/molpro.xml _PGROUP = C2v _TIME = 15:02:37 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 3.52972499 3.52972499 3.52972499 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -1.22214738 -1.22214738 -1.22214738 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.41948262 0.86124295 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.98929984 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 22.91 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.20 SEC DISK USED * 34.40 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: 11.59 SEC, REAL TIME: 15.30 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.29 SEC, REAL TIME: 8.28 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 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 10 22.91 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.27 43.15 0.01 REAL TIME * 51.89 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: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 57 (113 determinants, 225 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 48 (112 determinants, 225 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2142.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2142 ( 4 closed/active, 1754 closed/virtual, 0 active/active, 384 active/virtual ) Total number of variables: 2479 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 10 8 0 -192.74552341 -192.74552341 -0.00000000 0.00000091 0.00000001 0.00000000 0.65E-04 6.35 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08) Final energy: -192.74552341 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.30727 4 1 s 0.95251 2.1 2.00000 0.00000 2 1 s -0.95169 4 1 s 0.30720 3.1 2.00000 0.00000 1 1 s 1.00033 4.1 2.00000 0.00000 1 2 s 0.35779 1 4 s -0.27874 2 2 s 0.55647 4 2 s 0.58466 5.1 2.00000 0.00000 1 2 s -0.60593 1 4 s 0.30181 2 1 pz 0.28502 4 2 s 0.57961 6 1 s -0.36590 6.1 2.00000 0.00000 1 2 s 0.33976 2 2 s -0.52109 4 2 s 0.25297 4 1 pz 0.34752 4 1 py -0.29803 6 1 s 0.35459 8 1 s -0.44616 8 3 s 0.25317 7.1 2.00000 0.00000 2 1 py 0.44464 4 1 pz 0.41890 4 1 py 0.28917 8 1 s 0.44763 10 1 s 0.49309 8.1 2.00000 0.00000 2 1 pz 0.52688 4 1 pz -0.29053 4 1 py 0.66405 6 1 s 0.29611 8 1 s -0.41251 9.1 2.00000 0.00000 1 4 s -0.27348 1 1 pz 0.53081 2 1 pz -0.25876 2 1 py -0.32836 4 4 s 0.25938 4 1 pz 0.32011 4 1 py 0.41936 6 1 s -0.43221 10 1 s 0.47605 1.2 2.00000 0.00000 1 1 px 0.66356 6 1 s 0.81954 6 3 s -0.40054 2.2 1.00000 0.00000 2 1 px 0.46622 4 1 px 0.65665 3.2 1.00000 0.00000 1 3 px -0.31469 1 4 px -0.59102 2 1 px 0.50680 2 3 px 0.36678 2 4 px 1.47164 4 1 px -0.38844 4 3 px -0.25962 4 4 px -1.05480 6 1 s -0.32228 6 3 s 0.47346 4.2 1.00000 0.00000 1 3 px 0.42999 1 4 px 2.12260 2 4 px -0.87054 6 4 s -4.40666 6 3 px -0.28275 5.2 1.00000 0.00000 1 3 px -0.25413 1 4 px -0.97352 2 1 px -0.83513 2 3 px 0.30885 2 4 px 2.16562 4 1 px 0.56743 4 3 px -0.29355 4 4 px -1.51388 6 3 s 0.86263 6 3 px -0.29778 1.3 2.00000 0.00000 2 1 s 0.42788 4 1 s 0.90440 2.3 2.00000 0.00000 2 1 s 0.90483 4 1 s -0.42752 3.3 2.00000 0.00000 2 2 s 0.73635 2 4 s -0.26511 4 2 s 0.52124 8 1 s 0.28866 4.3 2.00000 0.00000 1 1 py -0.26822 2 2 s -0.38302 2 1 pz 0.38412 4 2 s 0.52511 8 1 s -0.40248 8 3 s 0.28451 10 1 s 0.50630 10 3 s -0.32203 5.3 2.00000 0.00000 2 4 s 0.33302 2 1 py 0.46101 2 1 pz -0.41118 4 4 s 0.29310 4 1 pz 0.60878 8 1 s 0.49129 8 3 s -0.27807 10 1 s 0.53907 10 3 s -0.30059 6.3 2.00000 0.00000 1 1 py -0.54637 2 1 py 0.54249 2 1 pz 0.40475 4 1 pz -0.25599 8 1 s 0.43772 10 1 s -0.31575 1.4 1.00000 0.00000 2 1 px 0.72373 4 1 px 0.49193 2.4 1.00000 0.00000 2 1 px -0.74312 4 1 px 1.03470 CI Coefficients of symmetry 1 ============================= 2000 20 0.95624516 2200 00 -0.11873149 ba00 ab -0.08626510 ab00 ba -0.08626510 2000 02 -0.07725617 2b0a 00 -0.07480075 2a0b 00 0.07480075 0000 22 -0.07449615 aa00 bb 0.05996971 bb00 aa 0.05996971 b00a ab 0.05800477 a00b ba 0.05800477 0200 20 -0.05424525 2002 00 -0.05095506 Energy: -192.90310956 CI Coefficients of symmetry 3 ============================= 2b00 a0 -0.01925690 0.69218933 2a00 b0 0.01925690 -0.69218933 20a0 b0 -0.68791327 -0.01913704 20b0 a0 0.68791327 0.01913704 b200 a0 0.00090634 -0.07907680 a200 b0 -0.00090634 0.07907680 bba0 a0 0.06323892 0.00433653 aab0 b0 0.06323892 0.00433653 baa0 b0 -0.05949238 0.00444456 abb0 a0 -0.05949238 0.00444456 200b a0 -0.00237858 0.05881628 200a b0 0.00237858 -0.05881628 00a0 b2 0.05030820 0.00056376 00b0 a2 -0.05030820 -0.00056376 Energy: -192.67685210 -192.65660856 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.903109562657 Nuclear energy 156.89001588 Kinetic energy 193.21155934 One electron energy -571.22633669 Two electron energy 221.43321125 Virial ratio 1.99840356 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26920740 Dipole moment /Debye 0.00000000 0.00000000 -0.68421215 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -192.676852104878 Nuclear energy 156.89001588 Kinetic energy 192.15728159 One electron energy -564.63443283 Two electron energy 215.06756485 Virial ratio 2.00270388 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 1.85905478 Dipole moment /Debye 0.00000000 0.00000000 4.72493646 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -192.656608561307 Nuclear energy 156.89001588 Kinetic energy 192.68941806 One electron energy -568.28330468 Two electron energy 218.73668024 Virial ratio 1.99982973 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.76970992 Dipole moment /Debye 0.00000000 0.00000000 -1.95627935 State-averaged charge density matrix saved on record 2142.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.269207404097 au = -0.684212154104 Debye !MCSCF expec <1.3|DMZ|1.3> 1.859054784890 au = 4.724936460180 Debye !MCSCF expec <2.3|DMZ|2.3> -0.769709924950 au = -1.956279351055 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.419480024857 au = -1.066142041577 Debye !MCSCF trans <1.1|DMY|2.3> 0.861226899414 au = 2.188877063013 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.28555 2 1 s 0.30730 4 1 s 0.95250 2.1 2.00000 -11.28292 2 1 s -0.95168 4 1 s 0.30723 3.1 2.00000 -11.26482 1 1 s 1.00033 4.1 2.00000 -1.20399 1 2 s 0.35779 1 4 s -0.27874 2 2 s 0.55647 4 2 s 0.58466 5.1 2.00000 -0.99853 1 2 s -0.60593 1 4 s 0.30181 2 1 pz 0.28502 4 2 s 0.57961 6 1 s -0.36590 6.1 2.00000 -0.80188 1 2 s 0.33976 2 2 s -0.52109 4 2 s 0.25297 4 1 pz 0.34752 4 1 py -0.29803 6 1 s 0.35459 8 1 s -0.44616 8 3 s 0.25317 7.1 2.00000 -0.74482 2 1 py 0.44464 4 1 pz 0.41890 4 1 py 0.28917 8 1 s 0.44763 10 1 s 0.49309 8.1 2.00000 -0.57854 2 1 pz 0.52688 4 1 pz -0.29053 4 1 py 0.66405 6 1 s 0.29611 8 1 s -0.41251 9.1 2.00000 -0.55209 1 4 s -0.27348 1 1 pz 0.53081 2 1 pz -0.25876 2 1 py -0.32836 4 4 s 0.25938 4 1 pz 0.32011 4 1 py 0.41937 6 1 s -0.43221 10 1 s 0.47606 1.2 2.00000 -0.60316 1 1 px 0.66356 6 1 s 0.81954 6 3 s -0.40054 2.2 1.94183 -0.46478 2 1 px 0.45081 4 1 px 0.66839 3.2 0.36685 0.03569 1 4 px 0.27693 2 1 px 0.55072 2 3 px 0.29462 2 4 px 0.93267 4 1 px -0.33040 4 3 px -0.29522 4 4 px -0.98752 6 1 s -0.29036 6 3 s 0.32535 6 4 s -1.68562 6 3 px -0.26760 4.2 0.33892 0.03737 1 3 px 0.51650 1 4 px 2.19737 2 4 px -1.35990 6 3 s -0.33787 6 4 s -4.07516 5.2 0.02597 0.28403 1 3 px -0.25855 1 4 px -0.94826 2 1 px -0.80792 2 3 px 0.32446 2 4 px 2.21306 4 1 px 0.54975 4 3 px -0.31058 4 4 px -1.56963 6 3 s 0.88049 6 3 px -0.31405 6 3 pz 0.25366 1.3 2.00000 -11.28481 2 1 s 0.42792 4 1 s 0.90438 2.3 2.00000 -11.28280 2 1 s 0.90481 4 1 s -0.42756 3.3 2.00000 -1.01687 2 2 s 0.73635 2 4 s -0.26511 4 2 s 0.52124 8 1 s 0.28866 4.3 2.00000 -0.77498 1 1 py -0.26822 2 2 s -0.38302 2 1 pz 0.38412 4 2 s 0.52511 8 1 s -0.40248 8 3 s 0.28451 10 1 s 0.50630 10 3 s -0.32203 5.3 2.00000 -0.61324 2 4 s 0.33302 2 1 py 0.46102 2 1 pz -0.41118 4 4 s 0.29310 4 1 pz 0.60878 8 1 s 0.49129 8 3 s -0.27807 10 1 s 0.53907 10 3 s -0.30059 6.3 2.00000 -0.54904 1 1 py -0.54637 2 1 py 0.54249 2 1 pz 0.40475 4 1 pz -0.25600 8 1 s 0.43772 10 1 s -0.31575 1.4 1.29115 -0.25992 2 1 px 0.71544 4 1 px 0.50339 2.4 0.03528 0.27736 2 1 px -0.75111 4 1 px 1.02918 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2000 20 0.95696441 2200 00 -0.11119756 ab00 ba -0.08250917 ba00 ab -0.08250917 2000 02 -0.07769488 0000 22 -0.07449615 2b0a 00 -0.06717937 2a0b 00 0.06717937 bb00 aa 0.05646173 aa00 bb 0.05646173 a00b ba 0.05372137 b00a ab 0.05372137 Energy: -192.90310956 CI Coefficients of symmetry 3 ============================= 20a0 b0 -0.64777617 0.23489362 20b0 a0 0.64777617 -0.23489362 2b00 a0 0.23372191 0.64483020 2a00 b0 -0.23372191 -0.64483020 200a b0 -0.01293336 -0.09402677 200b a0 0.01293336 0.09402677 b200 a0 -0.03048685 -0.09024863 a200 b0 0.03048685 0.09024863 bba0 a0 0.05928254 -0.03284358 aab0 b0 0.05928254 -0.03284358 02b0 a0 -0.05006545 -0.00485030 02a0 b0 0.05006545 0.00485030 Energy: -192.67685210 -192.65660856 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 54.31 11.04 43.15 0.01 REAL TIME * 64.14 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: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 57 CSFs N elec internal: 10782 conf 24360 CSFs N-1 el internal: 9356 conf 32410 CSFs N-2 el internal: 3871 conf 17702 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.49 sec, npass= 1 Memory used: 5.68 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90310956 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8195D-07 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-07 Number of N-2 electron functions: 287 Number of N-1 electron functions: 32410 Number of internal configurations: 9382 Number of singly external configurations: 2359696 Number of doubly external configurations: 4307753 Total number of contracted configurations: 6676831 Total number of uncontracted configurations: 278133192 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.56D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -16.38862543 Zeroth-order total energy: -96.67272795 First-order energy: -96.23038161 Diagonal Coupling coefficients finished. Storage: 3813568 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 508064 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 1.04915208 -0.01474562 -192.91785519 -0.01474562 -0.72597627 0.49D-01 0.17D+00 7.78 2 1 1 1.20951736 -0.76985555 -193.67296511 -0.75510993 0.00475761 0.62D-03 0.48D-03 11.19 3 1 1 1.20009854 -0.76905484 -193.67216441 0.00080071 -0.00102343 0.11D-04 0.66D-05 14.61 4 1 1 1.20079382 -0.76929210 -193.67240167 -0.00023726 0.00011047 0.26D-06 0.15D-06 18.02 5 1 1 1.20073542 -0.76927516 -193.67238472 0.00001694 -0.00001743 0.66D-08 0.36D-08 21.42 6 1 1 1.20074398 -0.76927775 -193.67238731 -0.00000259 0.00000235 0.18D-09 0.11D-09 24.84 7 1 1 1.20074293 -0.76927743 -193.67238699 0.00000032 -0.00000037 0.55D-11 0.31D-11 28.25 8 1 1 1.20074310 -0.76927748 -193.67238704 -0.00000005 0.00000006 0.17D-12 0.11D-12 31.65 Energies without level shift correction: 8 1 1 1.20074310 -0.70905455 -193.61216411 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00343477 0.00178802 Space S -0.10415761 0.04363441 Space P -0.60146217 0.15532067 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 7.7% 3.7% P 0.1% 59.8% 2.9% Initialization: 20.7% Other: 2.0% Total CPU: 31.6 seconds ===================================== gnormi= 1.00178802 gnorms= 0.04363441 gnormp= 0.15532067 gnorm= 1.20074310 ecorri= -0.00343477 ecorrs= -0.10415761 ecorrp= -0.60146217 ecorr= -0.76927748 Reference coefficients greater than 0.0500000 ============================================= 22222222000222220 0.9569644 22222222200222200 -0.1111977 2222222/\002222/\ 0.1085567 2222222//002222\\ 0.0977946 22222222/0\222200 0.0950061 22222222000222202 -0.0776949 22222220000222222 -0.0744961 2222222/00/2222\\ -0.0681850 2222222/00\2222/\ -0.0680760 22222222/\0222200 0.0569634 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 76 1.4 1.4 26.1 26.1 1 1 1 0.07485224 76 1.4 1.4 14.2 14.2 1 1 1 0.06364751 76 1.4 1.4 20.3 20.3 1 1 1 0.05506526 57 5.2 4.2 26.1 26.1 1 1 1 -0.05130279 40 2.2 2.2 26.1 26.1 1 1 1 0.05087297 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 0.00178802 -0.00343477 0.76182447 Singles 0.04363441 -0.10415760 -0.22600829 Pairs 0.15532067 -0.60146217 -1.30509367 Total 1.20074310 -0.70905454 -0.76927748 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90310956 Nuclear energy 156.89001588 Kinetic energy 193.36215957 One electron energy -570.10700293 Two electron energy 219.54460001 Virial quotient -1.00160439 Correlation energy -0.76927748 !RSPT2 STATE 1.1 Energy -193.672387044614 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.19771591 Dipole moment /Debye 0.00000000 0.00000000 -0.50251080 !RSPT expec <1.1|H|1.1> -193.565919672323 Correlation energy -0.79586465 !RSPT3 STATE 1.1 Energy -193.698974208104 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 155.88 101.57 11.04 43.15 0.01 REAL TIME * 168.41 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) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 40 conf 48 CSFs N elec internal: 10122 conf 23370 CSFs N-1 el internal: 8300 conf 29770 CSFs N-2 el internal: 3211 conf 17900 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.67685210 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04 Number of N-2 electron functions: 283 Number of N-1 electron functions: 29770 Number of internal configurations: 8854 Number of singly external configurations: 2174768 Number of doubly external configurations: 4242404 Total number of contracted configurations: 6426026 Total number of uncontracted configurations: 280988226 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -20.13668688 Zeroth-order total energy: -100.42078940 First-order energy: -92.25606270 Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.01 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.05181928 -0.01554579 -192.69239789 -0.01554579 -0.67550492 0.52D-01 0.14D+00 1.48 2 1 1 1.19719154 -0.75146090 -193.42831301 -0.73591512 -0.00156479 0.19D-03 0.18D-03 4.57 3 1 1 1.20352928 -0.75430322 -193.43115533 -0.00284232 -0.00037172 0.19D-05 0.96D-06 7.64 4 1 1 1.20389365 -0.75441892 -193.43127103 -0.00011570 -0.00002029 0.34D-07 0.19D-07 10.70 5 1 1 1.20391394 -0.75442511 -193.43127722 -0.00000619 -0.00000359 0.10D-08 0.44D-09 13.77 6 1 1 1.20391635 -0.75442583 -193.43127794 -0.00000072 -0.00000036 0.33D-10 0.18D-10 16.82 7 1 1 1.20391664 -0.75442591 -193.43127802 -0.00000008 -0.00000006 0.15D-11 0.65D-12 19.89 Energies without level shift correction: 7 1 1 1.20391664 -0.69325092 -193.37010303 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00612067 0.00322866 Space S -0.11827038 0.05292357 Space P -0.56885988 0.14776440 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 9.8% 4.7% P 0.2% 72.8% 3.6% Initialization: 1.5% Other: 2.7% Total CPU: 19.9 seconds ===================================== gnormi= 1.00322866 gnorms= 0.05292357 gnormp= 0.14776440 gnorm= 1.20391664 ecorri= -0.00612067 ecorrs= -0.11827038 ecorrp= -0.56885988 ecorr= -0.75442591 Reference coefficients greater than 0.0500000 ============================================= 222222220/02222\0 0.9160941 22222222/002222\0 0.3305320 2222222//\02222\0 -0.1026807 222222202/02222\0 -0.0708034 222222200/02222\2 -0.0661497 2222222/0\/2222\0 -0.0658148 2222222/\/022220\ 0.0652611 222222220/022220\ -0.0605178 22222220//\2222\0 -0.0556882 2222222//\022220\ 0.0531953 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 0.00322866 -0.00612067 0.74110431 Singles 0.05292357 -0.11827037 -0.25741396 Pairs 0.14776440 -0.56885985 -1.23811626 Total 1.20391664 -0.69325088 -0.75442591 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.67685210 Nuclear energy 156.89001588 Kinetic energy 192.87997316 One electron energy -564.98827951 Two electron energy 214.66698562 Virial quotient -1.00285828 Correlation energy -0.75442591 !RSPT2 STATE 1.3 Energy -193.431278019736 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.80010347 Dipole moment /Debye 0.00000000 0.00000000 4.57510697 !RSPT expec <1.3|H|1.3> -193.326068728258 Correlation energy -0.78160271 !RSPT3 STATE 1.3 Energy -193.458454818043 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 240.80 84.92 101.57 11.04 43.15 0.01 REAL TIME * 255.10 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 40 conf 48 CSFs N elec internal: 10122 conf 23370 CSFs N-1 el internal: 8300 conf 29770 CSFs N-2 el internal: 3211 conf 17900 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -192.65660856 1 -192.67685210 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-04 Number of N-2 electron functions: 283 Number of N-1 electron functions: 29770 Number of internal configurations: 8854 Number of singly external configurations: 2174768 Number of doubly external configurations: 4242404 Total number of contracted configurations: 6426026 Total number of uncontracted configurations: 280988226 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.58D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -17.77015269 Zeroth-order total energy: -98.05425520 First-order energy: -94.60235336 Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.06784067 -0.02035220 -192.67696076 -0.02035220 -0.73713608 0.68D-01 0.16D+00 2.40 2 1 2 1.22778021 -0.80849858 -193.46510714 -0.78814638 0.00000574 0.15D-03 0.27D-03 5.48 3 1 2 1.22750649 -0.80935215 -193.46596071 -0.00085357 -0.00071977 0.59D-05 0.11D-05 8.54 4 1 2 1.22762155 -0.80939798 -193.46600654 -0.00004583 0.00000695 0.41D-07 0.11D-06 11.60 5 1 2 1.22763190 -0.80940130 -193.46600986 -0.00000333 -0.00000923 0.52D-08 0.88D-09 14.66 6 1 2 1.22763326 -0.80940172 -193.46601028 -0.00000042 0.00000018 0.53D-10 0.16D-09 17.73 7 1 2 1.22763357 -0.80940181 -193.46601037 -0.00000009 -0.00000020 0.11D-10 0.16D-11 20.79 Energies without level shift correction: 7 1 2 1.22763357 -0.74111174 -193.39772030 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00555535 0.00301446 Space S -0.13972116 0.06809004 Space P -0.59583522 0.15652907 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 9.6% 4.5% P 0.2% 69.5% 3.4% Initialization: 1.4% Other: 2.5% Total CPU: 20.8 seconds ===================================== gnormi= 1.00301446 gnorms= 0.06809004 gnormp= 0.15652907 gnorm= 1.22763357 ecorri= -0.00555535 ecorrs= -0.13972116 ecorrp= -0.59583522 ecorr= -0.80940181 Reference coefficients greater than 0.0500000 ============================================= 22222222/002222\0 0.9119276 222222220/02222\0 -0.3321897 2222222200/2222\0 0.1329739 2222222/2002222\0 -0.1276308 22222220/002222\2 -0.0601500 2222222//\02222\0 0.0568868 2222222/\0/22220\ 0.0561996 2222222200/22220\ -0.0539939 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00301446 -0.00555535 0.79726730 Singles 0.06809004 -0.13972116 -0.30519166 Pairs 0.15652907 -0.59583523 -1.30147745 Total 1.22763357 -0.74111174 -0.80940181 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.65660856 Nuclear energy 156.89001588 Kinetic energy 193.15616452 One electron energy -567.95690523 Two electron energy 217.60087898 Virial quotient -1.00160412 Correlation energy -0.80940181 !RSPT2 STATE 2.3 Energy -193.466010371354 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.75301624 Dipole moment /Debye 0.00000000 0.00000000 -1.91385102 !RSPT expec <2.3|H|2.3> -193.326449288481 Correlation energy -0.82231898 !RSPT3 STATE 2.3 Energy -193.478927543978 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 326.63 85.83 84.92 101.57 11.04 43.15 0.01 REAL TIME * 342.71 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: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 57 CSFs N elec internal: 10782 conf 24360 CSFs N-1 el internal: 9356 conf 32410 CSFs N-2 el internal: 3871 conf 17702 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90310956 ?WARNING: SMALL EIGENVALUE OF PAIR OVERLAP MATRIX: 0.8195D-07 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-07 Number of N-2 electron functions: 287 Number of N-1 electron functions: 32410 Number of internal configurations: 9382 Number of singly external configurations: 2359696 Number of doubly external configurations: 4307753 Total number of contracted configurations: 6676831 Total number of uncontracted configurations: 278133192 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.56D-01 FXMAX= 0.22D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -9.97025214 Zeroth-order total energy: -90.25435466 First-order energy: -102.64875491 Diagonal Coupling coefficients finished. Storage: 3813568 words, CPU-Time: 0.08 seconds. Energy denominators for pairs finished in 0 passes. Storage: 508064 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 1.04477548 -0.01343264 -192.91654221 -0.01343264 -0.72152138 0.45D-01 0.16D+00 1.56 2 1 1 1.20547519 -0.76508724 -193.66819680 -0.75165459 0.00426576 0.43D-03 0.44D-03 4.97 3 1 1 1.19625993 -0.76415986 -193.66726942 0.00092738 -0.00091380 0.74D-05 0.49D-05 8.38 4 1 1 1.19689449 -0.76437317 -193.66748273 -0.00021331 0.00009258 0.14D-06 0.11D-06 11.78 5 1 1 1.19684694 -0.76435933 -193.66746889 0.00001384 -0.00001433 0.35D-08 0.22D-08 15.20 6 1 1 1.19685330 -0.76436125 -193.66747081 -0.00000192 0.00000184 0.85D-10 0.65D-10 18.61 7 1 1 1.19685261 -0.76436104 -193.66747060 0.00000021 -0.00000029 0.27D-11 0.17D-11 22.01 8 1 1 1.19685271 -0.76436107 -193.66747063 -0.00000003 0.00000004 0.81D-13 0.61D-13 25.41 Energies without level shift correction: 8 1 1 1.19685271 -0.70530526 -193.60841482 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00330651 0.00161581 Space S -0.10129439 0.04047336 Space P -0.60070436 0.15476354 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 9.6% 4.6% P 0.2% 74.3% 3.8% Initialization: 1.3% Other: 2.3% Total CPU: 25.4 seconds ===================================== gnormi= 1.00161581 gnorms= 0.04047336 gnormp= 0.15476354 gnorm= 1.19685271 ecorri= -0.00330651 ecorrs= -0.10129439 ecorrp= -0.60070436 ecorr= -0.76436107 Reference coefficients greater than 0.0500000 ============================================= 22222222000222220 0.9569644 22222222200222200 -0.1111977 2222222/\002222/\ 0.1085567 2222222//002222\\ 0.0977946 22222222/0\222200 0.0950061 22222222000222202 -0.0776949 22222220000222222 -0.0744961 2222222/00/2222\\ -0.0681850 2222222/00\2222/\ -0.0680760 22222222/\0222200 0.0569634 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 0.00161581 -0.00330651 0.75719434 Singles 0.04047336 -0.10129439 -0.21955171 Pairs 0.15476354 -0.60070436 -1.30200370 Total 1.19685271 -0.70530525 -0.76436107 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90310956 Nuclear energy 156.89001588 Kinetic energy 193.40473558 One electron energy -570.24199034 Two electron energy 219.68450382 Virial quotient -1.00135847 Correlation energy -0.76436107 !RSPT2 STATE 1.1 Energy -193.667470634727 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.21135074 Dipole moment /Debye 0.00000000 0.00000000 -0.53716482 !RSPT expec <1.1|H|1.1> -193.567677081698 Correlation energy -0.79538943 !RSPT3 STATE 1.1 Energy -193.698498988680 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 422.06 95.43 85.83 84.92 101.57 11.04 43.15 0.01 REAL TIME * 440.13 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 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 40 conf 48 CSFs N elec internal: 10122 conf 23370 CSFs N-1 el internal: 8300 conf 29770 CSFs N-2 el internal: 3211 conf 17900 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.67685210 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-04 Number of N-2 electron functions: 283 Number of N-1 electron functions: 29770 Number of internal configurations: 8854 Number of singly external configurations: 2174768 Number of doubly external configurations: 4242404 Total number of contracted configurations: 6426026 Total number of uncontracted configurations: 280988226 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -13.94537846 Zeroth-order total energy: -94.22948098 First-order energy: -98.44737113 Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 495754 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 1.04535749 -0.01360725 -192.69045935 -0.01360725 -0.66769525 0.45D-01 0.14D+00 1.47 2 1 1 1.18839884 -0.74071259 -193.41756470 -0.72710535 -0.00148942 0.14D-03 0.17D-03 4.56 3 1 1 1.19460548 -0.74344317 -193.42029528 -0.00273058 -0.00033125 0.13D-05 0.75D-06 7.64 4 1 1 1.19493840 -0.74354822 -193.42040033 -0.00010505 -0.00001794 0.16D-07 0.10D-07 10.71 5 1 1 1.19495509 -0.74355330 -193.42040540 -0.00000507 -0.00000292 0.32D-09 0.18D-09 13.77 6 1 1 1.19495679 -0.74355380 -193.42040590 -0.00000050 -0.00000027 0.73D-11 0.43D-11 16.85 7 1 1 1.19495695 -0.74355385 -193.42040595 -0.00000005 -0.00000004 0.21D-12 0.11D-12 19.91 Energies without level shift correction: 7 1 1 1.19495695 -0.68506676 -193.36191887 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00579963 0.00281887 Space S -0.11266751 0.04643124 Space P -0.56659962 0.14570684 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 9.8% 4.6% P 0.3% 72.9% 3.7% Initialization: 1.5% Other: 2.4% Total CPU: 19.9 seconds ===================================== gnormi= 1.00281887 gnorms= 0.04643124 gnormp= 0.14570684 gnorm= 1.19495695 ecorri= -0.00579963 ecorrs= -0.11266751 ecorrp= -0.56659962 ecorr= -0.74355385 Reference coefficients greater than 0.0500000 ============================================= 222222220/02222\0 0.9160941 22222222/002222\0 0.3305320 2222222//\02222\0 -0.1026807 222222202/02222\0 -0.0708034 222222200/02222\2 -0.0661497 2222222/0\/2222\0 -0.0658148 2222222/\/022220\ 0.0652611 222222220/022220\ -0.0605178 22222220//\2222\0 -0.0556882 2222222//\022220\ 0.0531953 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 0.00281887 -0.00579963 0.73096427 Singles 0.04643124 -0.11266751 -0.24457284 Pairs 0.14570684 -0.56659959 -1.22994528 Total 1.19495695 -0.68506673 -0.74355385 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.67685210 Nuclear energy 156.89001588 Kinetic energy 192.83397012 One electron energy -564.87998573 Two electron energy 214.56956390 Virial quotient -1.00304114 Correlation energy -0.74355385 !RSPT2 STATE 1.3 Energy -193.420405950847 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 1.79554411 Dipole moment /Debye 0.00000000 0.00000000 4.56351900 !RSPT expec <1.3|H|1.3> -193.328665993649 Correlation energy -0.77888955 !RSPT3 STATE 1.3 Energy -193.455741651317 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 507.28 85.22 95.43 85.83 84.92 101.57 11.04 43.15 0.01 REAL TIME * 527.10 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 40 conf 48 CSFs N elec internal: 10122 conf 23370 CSFs N-1 el internal: 8300 conf 29770 CSFs N-2 el internal: 3211 conf 17900 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: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 11 ( 6 1 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 346 ( 118 68 104 56 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -192.65660856 1 -192.67685210 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-04 Number of N-2 electron functions: 283 Number of N-1 electron functions: 29770 Number of internal configurations: 8854 Number of singly external configurations: 2174768 Number of doubly external configurations: 4242404 Total number of contracted configurations: 6426026 Total number of uncontracted configurations: 280988226 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.58D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17411839 Zeroth-order valence energy: -11.57036553 Zeroth-order total energy: -91.85446805 First-order energy: -100.80214051 Diagonal Coupling coefficients finished. Storage: 3555272 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 495754 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.05703083 -0.01710925 -192.67371781 -0.01710925 -0.72434353 0.57D-01 0.15D+00 2.42 2 1 2 1.21366305 -0.79130087 -193.44790943 -0.77419162 0.00003245 0.12D-03 0.20D-03 5.50 3 1 2 1.21324146 -0.79196420 -193.44857276 -0.00066333 -0.00059661 0.32D-05 0.72D-06 8.57 4 1 2 1.21334098 -0.79200181 -193.44861037 -0.00003761 0.00000452 0.18D-07 0.38D-07 11.63 5 1 2 1.21334550 -0.79200329 -193.44861185 -0.00000148 -0.00000608 0.11D-08 0.26D-09 14.69 6 1 2 1.21334658 -0.79200360 -193.44861216 -0.00000031 0.00000007 0.11D-10 0.19D-10 17.76 7 1 2 1.21334668 -0.79200363 -193.44861219 -0.00000003 -0.00000009 0.77D-12 0.20D-12 20.82 Energies without level shift correction: 7 1 2 1.21334668 -0.72799963 -193.38460819 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00517254 0.00252295 Space S -0.13057348 0.05719970 Space P -0.59225361 0.15362403 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.1% S 9.4% 4.4% P 0.2% 69.5% 3.5% Initialization: 1.4% Other: 2.4% Total CPU: 20.8 seconds ===================================== gnormi= 1.00252295 gnorms= 0.05719970 gnormp= 0.15362403 gnorm= 1.21334668 ecorri= -0.00517254 ecorrs= -0.13057348 ecorrp= -0.59225361 ecorr= -0.79200363 Reference coefficients greater than 0.0500000 ============================================= 22222222/002222\0 0.9119276 222222220/02222\0 -0.3321897 2222222200/2222\0 0.1329739 2222222/2002222\0 -0.1276308 22222220/002222\2 -0.0601500 2222222//\02222\0 0.0568868 2222222/\0/22220\ 0.0561996 2222222200/22220\ -0.0539939 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00252295 -0.00517253 0.78074904 Singles 0.05719970 -0.13057348 -0.28410639 Pairs 0.15362403 -0.59225361 -1.28864628 Total 1.21334668 -0.72799962 -0.79200363 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.65660856 Nuclear energy 156.89001588 Kinetic energy 193.15106491 One electron energy -567.96299981 Two electron energy 217.62437175 Virial quotient -1.00154049 Correlation energy -0.79200363 !RSPT2 STATE 2.3 Energy -193.448612190618 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.75912047 Dipole moment /Debye 0.00000000 0.00000000 -1.92936541 !RSPT expec <2.3|H|2.3> -193.331724799469 Correlation energy -0.81915005 !RSPT3 STATE 2.3 Energy -193.475758615953 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2931.74 500 700 610 900 950 970 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 10 22.92 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 593.23 85.94 85.22 95.43 85.83 84.92 101.57 11.04 43.15 0.01 REAL TIME * 614.72 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.475758615953 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -193.47575862 -193.45574165 -193.69849899 -193.47892754 -193.45845482 -193.69897421 -192.65660856 ********************************************************************************************************************************** Molpro calculation terminated