Working directory : /state/partition1/1194953/molpro.UsPpywjAA6/ Global scratch directory : /state/partition1/1194953/molpro.UsPpywjAA6/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1194953/molpro.UsPpywjAA6/ 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(4,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation memory,2000,m file,2,cyclop_sa2cas5_avtz_3a2.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,10,3,6,2 closed,9,1,6,0 wf,36,1,0 wf,36,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * cyclopentadiene, CASPT3(4,5)/aug-cc-pVTZ 1A1 and triplet 1A2 calculati 64 bit serial version DATE: 11-Jan-22 TIME: 11:09:50 ********************************************************************************************************************************** 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_sa2cas5_avtz_3a2.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) = -0.20218624 -0.26867845 _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) = -192.90496946 -192.70158250 _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) = 3.55905387 3.55905387 _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 * 0.12 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: 11.62 SEC, REAL TIME: 15.35 SEC SORT2 READ 577419416. AND WROTE 585351969. INTEGRALS IN 12618 RECORDS. CPU TIME: 6.34 SEC, REAL TIME: 8.30 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 * 43.55 43.43 0.01 REAL TIME * 52.10 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: 5 ( 1 2 0 2 ) Number of external orbitals: 347 ( 117 70 104 56 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 18 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 12 (14 determinants, 50 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: 2127 ( 11 closed/active, 1747 closed/virtual, 0 active/active, 369 active/virtual ) Total number of variables: 2169 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 4 4 0 -192.80327598 -192.80327598 0.00000000 0.00000001 0.00000000 0.00000000 0.29E-07 8.48 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-08) Final energy: -192.80327598 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 2 1 s 0.96083 4 1 s 0.27737 2.1 2.00000 0.00000 2 1 s -0.27676 4 1 s 0.96160 3.1 2.00000 0.00000 1 1 s 1.00015 4.1 2.00000 0.00000 1 2 s 0.36438 1 4 s -0.27561 2 2 s 0.55674 4 2 s 0.57924 5.1 2.00000 0.00000 1 2 s -0.60615 1 4 s 0.29539 2 1 pz 0.28575 4 2 s 0.58138 6 1 s -0.37012 6.1 2.00000 0.00000 1 2 s 0.33457 2 2 s -0.52457 4 2 s 0.25736 4 1 pz 0.34872 4 1 py -0.29377 6 1 s 0.35716 8 1 s -0.44468 8 3 s 0.25085 7.1 2.00000 0.00000 2 1 py 0.44996 4 1 pz 0.41222 4 1 py 0.28662 8 1 s 0.45290 10 1 s 0.48730 8.1 2.00000 0.00000 1 1 pz -0.27426 2 1 pz 0.54206 4 1 pz -0.30840 4 1 py 0.64040 6 1 s 0.31674 8 1 s -0.39748 9.1 2.00000 0.00000 1 4 s -0.27187 1 1 pz 0.51450 2 1 py -0.33284 4 4 s 0.26660 4 1 pz 0.30819 4 1 py 0.45527 6 1 s -0.41204 10 1 s 0.48957 10.1 1.00000 0.00000 1 4 s -0.49090 1 5 s 0.55752 1 4 pz 0.50761 2 4 s -0.76163 2 5 s -1.94906 2 3 py -0.42006 4 4 s -0.33169 4 5 s -0.65164 4 3 pz -0.32101 4 4 pz -0.43102 4 4 py -0.38446 6 4 s 0.72661 8 3 s 1.04421 8 4 s 0.55366 10 3 s 0.71800 10 4 s 0.98938 1.2 2.00000 0.00000 1 1 px 0.66207 6 1 s 0.82068 6 3 s -0.40445 2.2 1.00000 0.00000 2 1 px 0.45589 4 1 px 0.66766 3.2 1.00000 0.00000 2 1 px -0.89035 4 1 px 0.65651 6 1 s 0.25961 1.3 2.00000 0.00000 2 1 s 0.97658 2.3 2.00000 0.00000 4 1 s 0.97601 3.3 2.00000 0.00000 2 2 s 0.73870 2 4 s -0.26256 4 2 s 0.51810 8 1 s 0.29019 4.3 2.00000 0.00000 1 1 py -0.27100 2 2 s -0.37810 2 1 pz 0.38808 4 2 s 0.52695 8 1 s -0.39958 8 3 s 0.28246 10 1 s 0.50452 10 3 s -0.31872 5.3 2.00000 0.00000 2 4 s 0.33259 2 1 py 0.46570 2 1 pz -0.40742 4 4 s 0.29168 4 1 pz 0.60547 8 1 s 0.49361 8 3 s -0.28118 10 1 s 0.53724 10 3 s -0.29527 6.3 2.00000 0.00000 1 1 py -0.54608 2 1 py 0.53803 2 1 pz 0.40517 4 1 pz -0.26179 8 1 s 0.43682 10 1 s -0.32207 1.4 1.00000 0.00000 2 1 px 0.72137 4 1 px 0.49746 2.4 1.00000 0.00000 2 1 px 0.72699 4 1 px -1.03472 CI Coefficients of symmetry 1 ============================= 0 20 20 0.95607404 0 22 00 -0.16512325 0 ba ab -0.10634894 0 ab ba -0.10634894 0 02 20 -0.08263328 0 20 02 -0.07820777 0 00 22 -0.07584169 0 bb aa 0.07536451 0 aa bb 0.07536451 Energy: -192.90496946 CI Coefficients of symmetry 4 ============================= a 20 a0 0.97535362 a 02 a0 -0.10544250 a aa b0 -0.10439343 a ab 0a 0.08225253 a 00 a2 -0.07157710 a ab a0 0.06688485 a aa 0b -0.05896890 a 20 0a 0.05391676 Energy: -192.70158250 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -192.904969455909 Nuclear energy 156.89001588 Kinetic energy 193.20688515 One electron energy -571.20400458 Two electron energy 221.40901924 Virial ratio 1.99843735 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.20218626 Dipole moment /Debye 0.00000000 0.00000000 -0.51387255 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -192.701582500094 Nuclear energy 156.89001588 Kinetic energy 192.17270266 One electron energy -564.99784412 Two electron energy 215.40624575 Virial ratio 2.00275211 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.26867822 Dipole moment /Debye 0.00000000 0.00000000 -0.68286720 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> -0.202186259580 au = -0.513872553624 Debye !MCSCF expec <1.4|DMZ|1.4> -0.268678224871 au = -0.682867202768 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.28254 2 1 s 0.96083 4 1 s 0.27737 2.1 2.00000 -11.27962 2 1 s -0.27676 4 1 s 0.96160 3.1 2.00000 -11.26700 1 1 s 1.00015 4.1 2.00000 -1.20363 1 2 s 0.36438 1 4 s -0.27561 2 2 s 0.55674 4 2 s 0.57924 5.1 2.00000 -1.00002 1 2 s -0.60615 1 4 s 0.29539 2 1 pz 0.28575 4 2 s 0.58138 6 1 s -0.37012 6.1 2.00000 -0.80159 1 2 s 0.33457 2 2 s -0.52457 4 2 s 0.25736 4 1 pz 0.34872 4 1 py -0.29377 6 1 s 0.35716 8 1 s -0.44468 8 3 s 0.25085 7.1 2.00000 -0.74425 2 1 py 0.44996 4 1 pz 0.41222 4 1 py 0.28662 8 1 s 0.45290 10 1 s 0.48730 8.1 2.00000 -0.57738 1 1 pz -0.27426 2 1 pz 0.54206 4 1 pz -0.30840 4 1 py 0.64040 6 1 s 0.31674 8 1 s -0.39748 9.1 2.00000 -0.55260 1 4 s -0.27187 1 1 pz 0.51450 2 1 py -0.33284 4 4 s 0.26660 4 1 pz 0.30819 4 1 py 0.45527 6 1 s -0.41204 10 1 s 0.48957 10.1 0.50001 0.00889 1 4 s -0.49090 1 5 s 0.55752 1 4 pz 0.50761 2 4 s -0.76163 2 5 s -1.94906 2 3 py -0.42006 4 4 s -0.33169 4 5 s -0.65164 4 3 pz -0.32101 4 4 pz -0.43102 4 4 py -0.38446 6 4 s 0.72661 8 3 s 1.04421 8 4 s 0.55366 10 3 s 0.71800 10 4 s 0.98938 1.2 2.00000 -0.60805 1 1 px 0.66207 6 1 s 0.82068 6 3 s -0.40445 2.2 1.93568 -0.46347 2 1 px 0.44920 4 1 px 0.67256 3.2 0.07879 0.12442 2 1 px -0.89375 4 1 px 0.65149 6 1 s 0.26075 1.3 2.00000 -11.28250 2 1 s 0.97658 2.3 2.00000 -11.27882 4 1 s 0.97601 3.3 2.00000 -1.01594 2 2 s 0.73870 2 4 s -0.26256 4 2 s 0.51810 8 1 s 0.29019 4.3 2.00000 -0.77430 1 1 py -0.27100 2 2 s -0.37810 2 1 pz 0.38808 4 2 s 0.52695 8 1 s -0.39958 8 3 s 0.28246 10 1 s 0.50452 10 3 s -0.31872 5.3 2.00000 -0.61164 2 4 s 0.33259 2 1 py 0.46570 2 1 pz -0.40742 4 4 s 0.29168 4 1 pz 0.60547 8 1 s 0.49361 8 3 s -0.28118 10 1 s 0.53724 10 3 s -0.29527 6.3 2.00000 -0.54971 1 1 py -0.54608 2 1 py 0.53803 2 1 pz 0.40517 4 1 pz -0.26179 8 1 s 0.43682 10 1 s -0.32207 1.4 1.44001 -0.27775 2 1 px 0.71285 4 1 px 0.50948 2.4 0.04551 0.27388 2 1 px 0.73534 4 1 px -1.02885 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 ============================= 0 20 20 0.95641562 0 22 00 -0.16512325 0 ba ab -0.10631116 0 ab ba -0.10631116 0 02 20 -0.08251242 0 20 02 -0.07872400 0 00 22 -0.07584169 0 bb aa 0.07536451 0 aa bb 0.07536451 Energy: -192.90496946 CI Coefficients of symmetry 4 ============================= a 20 a0 0.97480312 a 02 a0 -0.10556461 a aa b0 -0.10369916 a ab 0a 0.08251245 a 00 a2 -0.07106278 a 20 0a 0.06606823 a aa 0b -0.06018141 a ab a0 0.05782486 Energy: -192.70158250 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.10 500 700 610 900 950 970 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 * 54.55 11.00 43.43 0.01 REAL TIME * 66.44 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: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 5 ( 1 2 0 2 ) Number of external orbitals: 347 ( 117 70 104 56 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.48 sec, npass= 1 Memory used: 5.14 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.90496946 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05 Number of N-2 electron functions: 256 Number of N-1 electron functions: 9104 Number of internal configurations: 1777 Number of singly external configurations: 751845 Number of doubly external configurations: 3897935 Total number of contracted configurations: 4651557 Total number of uncontracted configurations: 72701834 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410010 Zeroth-order valence energy: -16.39978000 Zeroth-order total energy: -96.68386423 First-order energy: -96.22110523 Diagonal Coupling coefficients finished. Storage: 1259317 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388992 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 1.04570734 -0.01371220 -192.91868166 -0.01371220 -0.72280723 0.46D-01 0.17D+00 6.61 2 1 1 1.20842633 -0.76816952 -193.67313897 -0.75445732 0.00340277 0.53D-03 0.45D-03 7.65 3 1 1 1.19918136 -0.76722204 -193.67219149 0.00094748 -0.00088708 0.82D-05 0.49D-05 8.69 4 1 1 1.19983416 -0.76743854 -193.67240800 -0.00021651 0.00007841 0.17D-06 0.85D-07 9.72 5 1 1 1.19978408 -0.76742386 -193.67239332 0.00001468 -0.00001162 0.36D-08 0.17D-08 10.75 6 1 1 1.19979113 -0.76742597 -193.67239543 -0.00000211 0.00000133 0.86D-10 0.39D-10 11.78 7 1 1 1.19979031 -0.76742572 -193.67239518 0.00000025 -0.00000019 0.22D-11 0.92D-12 12.81 8 1 1 1.19979044 -0.76742576 -193.67239521 -0.00000004 0.00000002 0.58D-13 0.24D-13 13.84 Energies without level shift correction: 8 1 1 1.19979044 -0.70748863 -193.61245808 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00332850 0.00171791 Space S -0.09928051 0.04147451 Space P -0.60487961 0.15659802 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.9% S 4.3% 2.0% P 0.4% 38.2% 5.8% Initialization: 46.1% Other: 2.2% Total CPU: 13.8 seconds ===================================== gnormi= 1.00171791 gnorms= 0.04147451 gnormp= 0.15659802 gnorm= 1.19979044 ecorri= -0.00332850 ecorrs= -0.09928051 ecorrp= -0.60487961 ecorr= -0.76742576 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9564156 2222220222222200 -0.1651233 22222202/\2222/\ 0.1372579 22222202//2222\\ 0.1305351 2222220202222220 -0.0825127 2222220220222202 -0.0787237 2222220200222222 -0.0758416 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 75 1.4 1.4 26.1 26.1 1 1 1 0.06100205 75 1.4 1.4 14.2 14.2 1 1 1 0.05055875 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 0.00171791 -0.00332850 0.76020479 Singles 0.04147451 -0.09928051 -0.21538274 Pairs 0.15659802 -0.60487961 -1.31224780 Total 1.19979044 -0.70748862 -0.76742576 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90496946 Nuclear energy 156.89001588 Kinetic energy 193.36445332 One electron energy -570.10864537 Two electron energy 219.54623428 Virial quotient -1.00159255 Correlation energy -0.76742576 !RSPT2 STATE 1.1 Energy -193.672395214266 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16102687 Dipole moment /Debye 0.00000000 0.00000000 -0.40926268 !RSPT expec <1.1|H|1.1> -193.566767409177 Correlation energy -0.79401885 !RSPT3 STATE 1.1 Energy -193.698988301079 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.10 500 700 610 900 950 970 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 * 94.67 40.12 11.00 43.43 0.01 REAL TIME * 108.54 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: 4 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 8 conf 12 CSFs N elec internal: 2785 conf 8273 CSFs N-1 el internal: 2230 conf 12601 CSFs N-2 el internal: 740 conf 7602 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: 5 ( 1 2 0 2 ) Number of external orbitals: 347 ( 117 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.70158250 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-06 Number of N-2 electron functions: 249 Number of N-1 electron functions: 12601 Number of internal configurations: 2276 Number of singly external configurations: 988334 Number of doubly external configurations: 3783539 Total number of contracted configurations: 4774149 Total number of uncontracted configurations: 119744840 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410010 Zeroth-order valence energy: -19.92043441 Zeroth-order total energy: -100.20451864 First-order energy: -92.49706386 Diagonal Coupling coefficients finished. Storage: 1177457 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463949 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 1.05226013 -0.01567804 -192.71726054 -0.01567804 -0.68080179 0.52D-01 0.14D+00 0.45 2 1 1 1.20013101 -0.75693535 -193.45851785 -0.74125731 -0.00106002 0.20D-03 0.19D-03 1.66 3 1 1 1.20647633 -0.75976390 -193.46134640 -0.00282856 -0.00036509 0.21D-05 0.92D-06 2.87 4 1 1 1.20683476 -0.75987728 -193.46145978 -0.00011338 -0.00001817 0.34D-07 0.18D-07 4.08 5 1 1 1.20685660 -0.75988392 -193.46146642 -0.00000664 -0.00000314 0.10D-08 0.32D-09 5.29 6 1 1 1.20685896 -0.75988462 -193.46146712 -0.00000070 -0.00000030 0.25D-10 0.12D-10 6.50 7 1 1 1.20685925 -0.75988470 -193.46146720 -0.00000009 -0.00000005 0.94D-12 0.30D-12 7.70 Energies without level shift correction: 7 1 1 1.20685925 -0.69782693 -193.39940943 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00607976 0.00326647 Space S -0.11628288 0.05288248 Space P -0.57546429 0.15071030 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 7.1% 6.1% P 0.4% 70.4% 8.1% Initialization: 2.3% Other: 3.4% Total CPU: 7.7 seconds ===================================== gnormi= 1.00326647 gnorms= 0.05288248 gnormp= 0.15071030 gnorm= 1.20685925 ecorri= -0.00607976 ecorrs= -0.11628288 ecorrp= -0.57546429 ecorr= -0.75988470 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9748031 222222/2//2222\0 -0.1197415 222222/2022222/0 -0.1055646 222222/2/\22220/ 0.0764878 222222/2002222/2 -0.0710628 222222/2//22220\ -0.0694915 222222/22022220/ 0.0660682 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00326647 -0.00607976 0.74664379 Singles 0.05288248 -0.11628287 -0.25324783 Pairs 0.15071030 -0.57546426 -1.25328067 Total 1.20685925 -0.69782689 -0.75988470 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.70158250 Nuclear energy 156.89001588 Kinetic energy 192.89248977 One electron energy -565.35197797 Two electron energy 215.00049489 Virial quotient -1.00294971 Correlation energy -0.75988470 !RSPT2 STATE 1.4 Energy -193.461467202748 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.29877557 Dipole moment /Debye 0.00000000 0.00000000 -0.75936202 !RSPT expec <1.4|H|1.4> -193.353033965765 Correlation energy -0.78621025 !RSPT3 STATE 1.4 Energy -193.487792747533 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.10 500 700 610 900 950 970 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 * 131.65 36.98 40.12 11.00 43.43 0.01 REAL TIME * 146.85 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: 17 conf 18 CSFs N elec internal: 3576 conf 6650 CSFs N-1 el internal: 3363 conf 9104 CSFs N-2 el internal: 1423 conf 4612 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: 5 ( 1 2 0 2 ) Number of external orbitals: 347 ( 117 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 -192.90496946 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.14D-05 Number of N-2 electron functions: 256 Number of N-1 electron functions: 9104 Number of internal configurations: 1777 Number of singly external configurations: 751845 Number of doubly external configurations: 3897935 Total number of contracted configurations: 4651557 Total number of uncontracted configurations: 72701834 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410010 Zeroth-order valence energy: -9.98172305 Zeroth-order total energy: -90.26580728 First-order energy: -102.63916218 Diagonal Coupling coefficients finished. Storage: 1259317 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 388992 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 1.04170441 -0.01251132 -192.91748078 -0.01251132 -0.71850759 0.42D-01 0.17D+00 0.43 2 1 1 1.20457275 -0.76350939 -193.66847884 -0.75099807 0.00298519 0.35D-03 0.42D-03 1.45 3 1 1 1.19552978 -0.76245010 -193.66741956 0.00105928 -0.00079088 0.50D-05 0.35D-05 2.47 4 1 1 1.19612029 -0.76264329 -193.66761274 -0.00019318 0.00006423 0.74D-07 0.56D-07 3.50 5 1 1 1.19608048 -0.76263158 -193.66760103 0.00001171 -0.00000929 0.14D-08 0.90D-09 4.53 6 1 1 1.19608548 -0.76263306 -193.66760252 -0.00000149 0.00000098 0.26D-10 0.19D-10 5.55 7 1 1 1.19608498 -0.76263291 -193.66760237 0.00000015 -0.00000014 0.61D-12 0.38D-12 6.58 8 1 1 1.19608505 -0.76263293 -193.66760239 -0.00000002 0.00000002 0.14D-13 0.96D-14 7.61 Energies without level shift correction: 8 1 1 1.19608505 -0.70380742 -193.60877687 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00321211 0.00157593 Space S -0.09653037 0.03851812 Space P -0.60406493 0.15599100 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 7.8% 3.5% P 0.7% 69.1% 10.5% Initialization: 2.5% Other: 4.2% Total CPU: 7.6 seconds ===================================== gnormi= 1.00157593 gnorms= 0.03851812 gnormp= 0.15599100 gnorm= 1.19608505 ecorri= -0.00321211 ecorrs= -0.09653037 ecorrp= -0.60406493 ecorr= -0.76263293 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9564156 2222220222222200 -0.1651233 22222202/\2222/\ 0.1372579 22222202//2222\\ 0.1305351 2222220202222220 -0.0825127 2222220220222202 -0.0787237 2222220200222222 -0.0758416 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 0.00157593 -0.00321211 0.75567176 Singles 0.03851812 -0.09653037 -0.20919712 Pairs 0.15599100 -0.60406493 -1.30910758 Total 1.19608505 -0.70380741 -0.76263293 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.90496946 Nuclear energy 156.89001588 Kinetic energy 193.40536518 One electron energy -570.23773662 Two electron energy 219.68011836 Virial quotient -1.00135589 Correlation energy -0.76263293 !RSPT2 STATE 1.1 Energy -193.667602386758 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.16849776 Dipole moment /Debye 0.00000000 0.00000000 -0.42825054 !RSPT expec <1.1|H|1.1> -193.568465086252 Correlation energy -0.79359720 !RSPT3 STATE 1.1 Energy -193.698566655202 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.10 500 700 610 900 950 970 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 * 165.48 33.83 36.98 40.12 11.00 43.43 0.01 REAL TIME * 182.06 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: 4 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 8 conf 12 CSFs N elec internal: 2785 conf 8273 CSFs N-1 el internal: 2230 conf 12601 CSFs N-2 el internal: 740 conf 7602 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: 5 ( 1 2 0 2 ) Number of external orbitals: 347 ( 117 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -192.70158250 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-06 Number of N-2 electron functions: 249 Number of N-1 electron functions: 12601 Number of internal configurations: 2276 Number of singly external configurations: 988334 Number of doubly external configurations: 3783539 Total number of contracted configurations: 4774149 Total number of uncontracted configurations: 119744840 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 156.89001588 Core energy: -237.17410010 Zeroth-order valence energy: -13.70462733 Zeroth-order total energy: -93.98871156 First-order energy: -98.71287094 Diagonal Coupling coefficients finished. Storage: 1177457 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 463949 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 1.04564132 -0.01369240 -192.71527490 -0.01369240 -0.67287813 0.46D-01 0.14D+00 0.44 2 1 1 1.19116321 -0.74607869 -193.44766119 -0.73238629 -0.00104448 0.14D-03 0.17D-03 1.65 3 1 1 1.19734467 -0.74877743 -193.45035993 -0.00269874 -0.00032186 0.12D-05 0.69D-06 2.86 4 1 1 1.19766674 -0.74887853 -193.45046103 -0.00010110 -0.00001587 0.13D-07 0.83D-08 4.07 5 1 1 1.19768373 -0.74888368 -193.45046618 -0.00000515 -0.00000242 0.23D-09 0.11D-09 5.29 6 1 1 1.19768526 -0.74888413 -193.45046663 -0.00000045 -0.00000021 0.40D-11 0.22D-11 6.50 7 1 1 1.19768541 -0.74888417 -193.45046667 -0.00000004 -0.00000003 0.93D-13 0.41D-13 7.70 Energies without level shift correction: 7 1 1 1.19768541 -0.68957855 -193.39116105 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00575528 0.00283951 Space S -0.11080964 0.04632369 Space P -0.57301362 0.14852221 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 7.1% 6.2% P 0.5% 70.3% 7.9% Initialization: 2.3% Other: 3.5% Total CPU: 7.7 seconds ===================================== gnormi= 1.00283951 gnorms= 0.04632369 gnormp= 0.14852221 gnorm= 1.19768541 ecorri= -0.00575528 ecorrs= -0.11080964 ecorrp= -0.57301362 ecorr= -0.74888417 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9748031 222222/2//2222\0 -0.1197415 222222/2022222/0 -0.1055646 222222/2/\22220/ 0.0764878 222222/2002222/2 -0.0710628 222222/2//22220\ -0.0694915 222222/22022220/ 0.0660682 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00283951 -0.00575528 0.73638363 Singles 0.04632369 -0.11080964 -0.24067914 Pairs 0.14852221 -0.57301360 -1.24458866 Total 1.19768541 -0.68957851 -0.74888417 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -192.70158250 Nuclear energy 156.89001588 Kinetic energy 192.84801535 One electron energy -565.24438344 Two electron energy 214.90390089 Virial quotient -1.00312397 Correlation energy -0.74888417 !RSPT2 STATE 1.4 Energy -193.450466667609 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.30430909 Dipole moment /Debye 0.00000000 0.00000000 -0.77342589 !RSPT expec <1.4|H|1.4> -193.355803874071 Correlation energy -0.78355140 !RSPT3 STATE 1.4 Energy -193.485133899724 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2924.10 500 700 610 900 950 970 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 * 202.52 37.04 33.83 36.98 40.12 11.00 43.43 0.01 REAL TIME * 220.39 SEC DISK USED * 9.62 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -193.485133899724 RS3 RS3 RS3 RS3 MULTI -193.48513390 -193.69856666 -193.48779275 -193.69898830 -192.70158250 ********************************************************************************************************************************** Molpro calculation terminated