Working directory : /state/partition1/1195115/molpro.cVtjVDpO28/ Global scratch directory : /state/partition1/1195115/molpro.cVtjVDpO28/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195115/molpro.cVtjVDpO28/ 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 ***,pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation memory,2000,m file,2,pyrr_sa3cas6_avtz_b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.11924634 0.62676569 C 0.00000000 -2.11924634 0.62676569 C 0.00000000 1.34568862 -1.85506908 C 0.00000000 -1.34568862 -1.85506908 N 0.00000000 0.00000000 2.10934391 H 0.00000000 0.00000000 4.00257355 H 0.00000000 3.97648410 1.44830201 H 0.00000000 -3.97648410 1.44830201 H 0.00000000 2.56726559 -3.47837232 H 0.00000000 -2.56726559 -3.47837232} BASIS=AVTZ INT {MULTI occ,9,4,6,2 closed,9,0,6,0 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 wf,36,3,0 state,1,2} {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 wf,36,3,0 state,1,2} 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 * pyrrole, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 00:09:50 ********************************************************************************************************************************** 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 pyrr_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 20.24 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) = 0.76195367 0.30557990 1.42535110 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.77875663 _HOMO = 1.40000000 _EHOMO = -0.29290281 _LUMO = 10.10000000 _ELUMO = 0.17903199 _ENERGY(1:3) = -208.92453982 -208.71071997 -208.64028954 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.27557595 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRROLE/molpro.xml _PGROUP = C2v _TIME = 16:43:33 _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) = 1.47079102 1.47079102 1.47079102 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -0.03180038 -0.03180038 -0.03180038 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.70982087 -0.93024921 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.32189665 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.27 SEC DISK USED * 31.72 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.119246340 0.626765690 2 C 6.00 0.000000000 -2.119246340 0.626765690 3 C 6.00 0.000000000 1.345688620 -1.855069080 4 C 6.00 0.000000000 -1.345688620 -1.855069080 5 N 7.00 0.000000000 0.000000000 2.109343910 6 H 1.00 0.000000000 0.000000000 4.002573550 7 H 1.00 0.000000000 3.976484100 1.448302010 8 H 1.00 0.000000000 -3.976484100 1.448302010 9 H 1.00 0.000000000 2.567265590 -3.478372320 10 H 1.00 0.000000000 -2.567265590 -3.478372320 Bond lengths in Bohr (Angstrom) 1-3 2.599595232 1-5 2.586357135 1-7 2.030825946 2-4 2.599595232 2-5 2.586357135 ( 1.375646555) ( 1.368641255) ( 1.074666810) ( 1.375646555) ( 1.368641255) 2- 8 2.030825946 3- 4 2.691377240 3- 9 2.031591421 4-10 2.031591421 5- 6 1.893229640 ( 1.074666810) ( 1.424215501) ( 1.075071882) ( 1.075071882) ( 1.001853981) Bond angles 1-3-4 107.31162150 1-3-9 125.72598728 1-5-2 110.04841705 1-5-6 124.97579147 2- 4- 3 107.31162150 2- 4-10 125.72598728 2- 5- 6 124.97579147 3- 1- 5 107.66416997 3- 1- 7 131.17349374 3- 4-10 126.96239122 4- 2- 5 107.66416997 4- 2- 8 131.17349374 4-3-9 126.96239122 5-1-7 121.16233629 5-2-8 121.16233629 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 470 NUMBER OF SYMMETRY AOS: 415 NUMBER OF CONTRACTIONS: 345 ( 122A1 + 62B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 25 ( 11A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.27557595 Eigenvalues of metric 1 0.131E-04 0.207E-04 0.378E-04 0.505E-04 0.645E-04 0.851E-04 0.123E-03 0.295E-03 2 0.943E-03 0.273E-02 0.280E-02 0.402E-02 0.529E-02 0.691E-02 0.910E-02 0.109E-01 3 0.361E-05 0.510E-05 0.813E-05 0.121E-04 0.210E-04 0.432E-04 0.778E-04 0.106E-03 4 0.236E-03 0.188E-02 0.213E-02 0.254E-02 0.320E-02 0.366E-02 0.473E-02 0.754E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2605.711 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 455095713. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999644 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 536132112. AND WROTE 449114045. INTEGRALS IN 1295 RECORDS. CPU TIME: 8.67 SEC, REAL TIME: 11.56 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 4.97 SEC, REAL TIME: 6.59 SEC FILE SIZES: FILE 1: 2638.5 MBYTE, FILE 4: 5431.7 MBYTE, TOTAL: 8070.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2236.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.37 37.24 0.01 REAL TIME * 44.31 SEC DISK USED * 7.54 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 80 (192 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1963 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 334 active/virtual ) Total number of variables: 2555 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 9 8 0 -208.75851644 -208.75851644 -0.00000000 0.00000045 0.00000000 0.00000000 0.30E-05 4.98 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.60E-10) Final energy: -208.75851644 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99932 2.1 2.00000 0.00000 1 1 s 1.00059 3.1 2.00000 0.00000 3 1 s 1.00075 4.1 2.00000 0.00000 1 2 s 0.48189 3 4 s -0.41860 5 2 s 0.70334 5.1 2.00000 0.00000 1 1 pz -0.29675 3 2 s 0.72162 5 2 s -0.41215 6 1 s -0.30174 6.1 2.00000 0.00000 1 2 s 0.41695 3 2 s -0.42061 3 1 pz 0.31201 5 1 pz -0.47716 6 1 s -0.52853 9 1 s -0.34205 7.1 2.00000 0.00000 1 2 s 0.39195 1 1 py 0.53257 3 1 py 0.29053 5 1 pz 0.28228 7 1 s 0.64197 7 3 s -0.29751 8.1 2.00000 0.00000 1 1 pz -0.46189 3 1 pz 0.59181 5 1 pz 0.42174 6 1 s 0.41513 9 1 s -0.53034 9.1 2.00000 0.00000 1 1 pz -0.37886 3 1 py 0.81364 7 1 s -0.39947 9 1 s 0.39756 1.2 1.00000 0.00000 1 1 px 0.49209 3 1 px 0.47575 5 1 px 0.41745 2.2 1.00000 0.00000 3 1 px 0.59484 5 1 px -0.64057 3.2 1.00000 0.00000 1 1 px -0.64463 1 4 px -0.48185 3 1 px 0.34101 5 1 px 0.61414 4.2 1.00000 0.00000 1 1 px 0.28900 1 4 px -1.57225 1 3 d1+ -0.25025 5 4 px 1.09983 6 3 px -0.40049 7 3 px 0.43388 1.3 2.00000 0.00000 1 1 s 1.00089 2.3 2.00000 0.00000 3 1 s 1.00036 3.3 2.00000 0.00000 1 2 s 0.79148 3 2 s 0.39210 5 1 py 0.31036 7 1 s 0.31593 7 3 s -0.27164 4.3 2.00000 0.00000 1 4 s 0.40467 1 1 pz 0.49591 3 2 s -0.57704 3 1 py -0.26327 5 1 py 0.40283 9 1 s -0.43392 9 3 s 0.32406 5.3 2.00000 0.00000 1 4 s 0.26054 1 1 py 0.68793 5 1 py -0.46378 7 1 s 0.70939 7 3 s -0.45626 6.3 2.00000 0.00000 1 1 pz -0.49977 3 4 s -0.31046 3 5 s -0.34481 3 1 pz 0.64697 9 1 s -0.68433 9 3 s 0.37366 1.4 1.00000 0.00000 1 1 px 0.75198 3 1 px 0.45291 2.4 1.00000 0.00000 1 1 px -0.62753 3 1 px 0.96061 3 3 px 0.26778 CI Coefficients of symmetry 1 ============================= 2200 20 0.96562074 2220 00 -0.10892140 2200 02 -0.07732594 2020 20 -0.07474656 2ab0 20 -0.06198159 2ba0 20 0.06198159 2000 22 -0.05959835 2ba0 ab 0.05388770 2ab0 ba 0.05388770 2ab0 ab -0.05372253 2ba0 ba -0.05372253 b2a0 ab 0.05160347 a2b0 ba 0.05160347 Energy: -208.92453978 CI Coefficients of symmetry 3 ============================= 220b a0 0.61315434 -0.27459734 220a b0 -0.61315434 0.27459734 22b0 a0 0.28743489 0.58962143 22a0 b0 -0.28743489 -0.58962143 2a00 2b 0.01118613 -0.18313981 2b00 2a -0.01118613 0.18313981 2b20 a0 -0.03390964 -0.11628235 2a20 b0 0.03390964 0.11628235 b220 a0 0.03769163 0.06974428 a220 b0 -0.03769163 -0.06974428 baa0 2b -0.02509545 -0.06321772 abb0 2a -0.02509545 -0.06321772 220a 0b 0.06268827 0.02113274 220b 0a -0.06268827 -0.02113274 22b0 0a -0.02213069 0.06214140 22a0 0b 0.02213069 -0.06214140 202b a0 -0.05839406 0.02219386 202a b0 0.05839406 -0.02219386 200a 2b -0.05828016 0.02175190 200b 2a 0.05828016 -0.02175190 ba0a 2b -0.05353804 0.02622660 ab0b 2a -0.05353804 0.02622660 a2ab b0 -0.05006170 0.02834613 b2ba a0 -0.05006170 0.02834613 Energy: -208.71071994 -208.64028961 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.924539781541 Nuclear energy 161.27557595 Kinetic energy 209.01324071 One electron energy -602.08497070 Two electron energy 231.88485497 Virial ratio 1.99957562 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.76195327 Dipole moment /Debye 0.00000000 0.00000000 1.93656520 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -208.710719938725 Nuclear energy 161.27557595 Kinetic energy 208.03159220 One electron energy -596.01185916 Two electron energy 226.02556327 Virial ratio 2.00326454 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30558828 Dipole moment /Debye 0.00000000 0.00000000 0.77667706 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -208.640289608974 Nuclear energy 161.27557595 Kinetic energy 209.12221482 One electron energy -600.90513039 Two electron energy 230.98926483 Virial ratio 1.99769549 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.42535148 Dipole moment /Debye 0.00000000 0.00000000 3.62264481 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> 0.761953272790 au = 1.936565199058 Debye !MCSCF expec <1.3|DMZ|1.3> 0.305588278891 au = 0.776677057864 Debye !MCSCF expec <2.3|DMZ|2.3> 1.425351479958 au = 3.622644814431 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.709820840543 au = -1.804066451908 Debye !MCSCF trans <1.1|DMY|2.3> -0.930252330654 au = -2.364310718542 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64856 5 1 s 0.99932 2.1 2.00000 -11.29616 1 1 s 1.00059 3.1 2.00000 -11.23812 3 1 s 1.00075 4.1 2.00000 -1.33568 1 2 s 0.48189 3 4 s -0.41860 5 2 s 0.70334 5.1 2.00000 -1.07710 1 1 pz -0.29675 3 2 s 0.72162 5 2 s -0.41215 6 1 s -0.30174 6.1 2.00000 -0.82768 1 2 s 0.41695 3 2 s -0.42061 3 1 pz 0.31201 5 1 pz -0.47716 6 1 s -0.52853 9 1 s -0.34205 7.1 2.00000 -0.77481 1 2 s 0.39195 1 1 py 0.53257 3 1 py 0.29053 5 1 pz 0.28228 7 1 s 0.64197 7 3 s -0.29751 8.1 2.00000 -0.62710 1 1 pz -0.46189 3 1 pz 0.59181 5 1 pz 0.42174 6 1 s 0.41513 9 1 s -0.53034 9.1 2.00000 -0.55919 1 1 pz -0.37886 3 1 py 0.81364 7 1 s -0.39947 9 1 s 0.39756 1.2 1.95809 -0.58757 1 1 px 0.47471 3 1 px 0.29456 5 1 px 0.60865 2.2 1.91936 -0.36640 3 1 px 0.69696 5 1 px -0.51180 3.2 0.33791 0.06364 1 4 px -1.63263 5 4 px 1.08501 6 3 px -0.35856 7 3 px 0.37892 4.2 0.36692 0.11261 1 1 px -0.72134 3 1 px 0.29558 5 1 px 0.55094 5 4 px -0.26830 1.3 2.00000 -11.29618 1 1 s 1.00089 2.3 2.00000 -11.23706 3 1 s 1.00036 3.3 2.00000 -1.01597 1 2 s 0.79148 3 2 s 0.39210 5 1 py 0.31036 7 1 s 0.31593 7 3 s -0.27164 4.3 2.00000 -0.80432 1 4 s 0.40467 1 1 pz 0.49591 3 2 s -0.57704 3 1 py -0.26327 5 1 py 0.40283 9 1 s -0.43392 9 3 s 0.32406 5.3 2.00000 -0.62240 1 4 s 0.26054 1 1 py 0.68793 5 1 py -0.46378 7 1 s 0.70939 7 3 s -0.45626 6.3 2.00000 -0.58080 1 1 pz -0.49977 3 4 s -0.31046 3 5 s -0.34481 3 1 pz 0.64697 9 1 s -0.68433 9 3 s 0.37366 1.4 1.33683 -0.24632 1 1 px 0.75898 3 1 px 0.44209 2.4 0.08088 0.24103 1 1 px -0.61905 3 1 px 0.96564 3 3 px 0.26828 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2200 20 0.96894110 2202 00 -0.11737157 2000 22 -0.08102433 2200 02 -0.07728945 2a0b ba 0.06324039 2b0a ab 0.06324039 2002 20 -0.05794175 2a0b ab -0.05448046 2b0a ba -0.05448046 Energy: -208.92453978 CI Coefficients of symmetry 3 ============================= 22b0 a0 0.67741999 -0.01390876 22a0 b0 -0.67741999 0.01390876 220b a0 0.01052576 0.64187317 220a b0 -0.01052576 -0.64187317 2b00 2a -0.01190740 0.17105943 2a00 2b 0.01190740 -0.17105943 b202 a0 0.01074182 0.13211166 a202 b0 -0.01074182 -0.13211166 2b02 a0 -0.01917421 -0.10324213 2a02 b0 0.01917421 0.10324213 20a0 2b -0.08607709 0.01652586 20b0 2a 0.08607709 -0.01652586 b2ab a0 0.07775102 0.01743683 a2ba b0 0.07775102 0.01743683 220a 0b -0.00618308 -0.07443325 220b 0a 0.00618308 0.07443325 a200 2b 0.00361347 0.07410611 b200 2a -0.00361347 -0.07410611 20b0 a2 -0.06811481 -0.00318784 20a0 b2 0.06811481 0.00318784 22b0 0a -0.05626228 0.00538587 22a0 0b 0.05626228 -0.00538587 Energy: -208.71071994 -208.64028961 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 46.26 8.89 37.24 0.01 REAL TIME * 53.96 SEC DISK USED * 7.54 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: 77 conf 95 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 8466 conf 28630 CSFs N-2 el internal: 5585 conf 29090 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.47 sec, npass= 1 Memory used: 4.53 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92453978 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28630 Number of internal configurations: 5387 Number of singly external configurations: 1753534 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5143865 Total number of uncontracted configurations: 409819339 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -17.46964191 Zeroth-order total energy: -107.90316391 First-order energy: -101.02137587 Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 428134 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 1.05398885 -0.01619666 -208.94073644 -0.01619666 -0.76978867 0.54D-01 0.16D+00 5.59 2 1 1 1.21362387 -0.81832837 -209.74286815 -0.80213171 0.00389903 0.27D-03 0.26D-03 7.59 3 1 1 1.20618908 -0.81714938 -209.74168916 0.00117899 -0.00051251 0.23D-05 0.14D-05 9.58 4 1 1 1.20656386 -0.81726807 -209.74180785 -0.00011869 0.00003402 0.23D-07 0.14D-07 11.58 5 1 1 1.20654101 -0.81726126 -209.74180104 0.00000681 -0.00000351 0.28D-09 0.14D-09 13.57 6 1 1 1.20654315 -0.81726190 -209.74180169 -0.00000064 0.00000029 0.33D-11 0.20D-11 15.57 7 1 1 1.20654297 -0.81726185 -209.74180163 0.00000006 -0.00000003 0.49D-13 0.23D-13 17.58 Energies without level shift correction: 7 1 1 1.20654297 -0.75529896 -209.67983874 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00187830 0.00083093 Space S -0.11995545 0.04984796 Space P -0.63346521 0.15586408 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.5% 4.4% P 0.2% 51.9% 3.1% Initialization: 29.1% Other: 2.1% Total CPU: 17.6 seconds ===================================== gnormi= 1.00083093 gnorms= 0.04984796 gnormp= 0.15586408 gnorm= 1.20654297 ecorri= -0.00187830 ecorrs= -0.11995545 ecorrp= -0.63346521 ecorr= -0.81726185 Reference coefficients greater than 0.0500000 ============================================= 2222222200222220 0.9689411 2222222/0\2222/\ -0.1177210 2222222202222200 -0.1173714 2222222000222222 -0.0810239 2222222200222202 -0.0772896 222222/20/2222\\ -0.0734791 2222222002222220 -0.0579421 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 0.00083093 -0.00187830 0.81319707 Singles 0.04984796 -0.11995545 -0.25959261 Pairs 0.15586408 -0.63346521 -1.37086631 Total 1.20654297 -0.75529896 -0.81726185 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92453978 Nuclear energy 161.27557595 Kinetic energy 209.27876392 One electron energy -601.11467961 Two electron energy 230.09730203 Virial quotient -1.00221254 Correlation energy -0.81726185 !RSPT2 STATE 1.1 Energy -209.741801629506 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.77225984 Dipole moment /Debye 0.00000000 0.00000000 1.96276017 !RSPT expec <1.1|H|1.1> -209.616490074802 Correlation energy -0.83486777 !RSPT3 STATE 1.1 Energy -209.759407555001 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 110.90 64.64 8.89 37.24 0.01 REAL TIME * 120.41 SEC DISK USED * 7.54 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: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 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: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.71071994 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1731232 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5121440 Total number of uncontracted configurations: 391378652 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -20.75800307 Zeroth-order total energy: -111.19152507 First-order energy: -97.51919487 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.05974479 -0.01792344 -208.72864338 -0.01792344 -0.71874610 0.60D-01 0.14D+00 0.72 2 1 1 1.20402490 -0.79454168 -209.50526162 -0.77661824 -0.00115304 0.14D-03 0.16D-03 2.67 3 1 1 1.21042544 -0.79717048 -209.50789042 -0.00262881 -0.00018165 0.99D-06 0.60D-06 4.63 4 1 1 1.21077177 -0.79727709 -209.50799703 -0.00010660 -0.00000548 0.17D-07 0.59D-08 6.60 5 1 1 1.21078876 -0.79728220 -209.50800214 -0.00000511 -0.00000082 0.41D-09 0.10D-09 8.56 6 1 1 1.21079033 -0.79728267 -209.50800261 -0.00000047 -0.00000006 0.11D-10 0.25D-11 10.52 7 1 1 1.21079048 -0.79728271 -209.50800265 -0.00000004 -0.00000001 0.33D-12 0.68D-13 12.48 Energies without level shift correction: 7 1 1 1.21079048 -0.73404557 -209.44476551 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00331431 0.00154150 Space S -0.13209890 0.06037639 Space P -0.59863236 0.14887258 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 10.0% 6.1% P 0.3% 71.7% 4.4% Initialization: 1.8% Other: 3.0% Total CPU: 12.5 seconds ===================================== gnormi= 1.00154150 gnorms= 0.06037639 gnormp= 0.14887258 gnorm= 1.21079048 ecorri= -0.00331431 ecorrs= -0.13209890 ecorrp= -0.59863236 ecorr= -0.79728271 Reference coefficients greater than 0.0500000 ============================================= 22222222/02222\0 0.9580165 22222220/022222\ 0.1217314 222222/2\/2222\0 -0.1059464 22222220/02222\2 -0.0963289 222222/2/\2222\0 0.0858328 22222222/022220\ -0.0795669 2222222//\22220\ 0.0690656 22222220/22222\0 -0.0670153 22222202/22222\0 -0.0566611 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 0.00154150 -0.00331431 0.79008301 Singles 0.06037639 -0.13209890 -0.28695813 Pairs 0.14887258 -0.59863233 -1.30040760 Total 1.21079048 -0.73404554 -0.79728271 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.71071994 Nuclear energy 161.27557595 Kinetic energy 208.87899514 One electron energy -596.49311329 Two electron energy 225.70953469 Virial quotient -1.00301135 Correlation energy -0.79728271 !RSPT2 STATE 1.3 Energy -209.508002652375 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.27551225 Dipole moment /Debye 0.00000000 0.00000000 0.70023643 !RSPT expec <1.3|H|1.3> -209.383297642985 Correlation energy -0.81435069 !RSPT3 STATE 1.3 Energy -209.525070626467 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 168.80 57.89 64.64 8.89 37.24 0.01 REAL TIME * 179.64 SEC DISK USED * 7.54 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: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 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: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.64028961 1 -208.71071994 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1731232 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5121440 Total number of uncontracted configurations: 391378652 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -17.53974737 Zeroth-order total energy: -107.97326936 First-order energy: -100.66702025 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.08799882 -0.02639965 -208.66668926 -0.02639965 -0.80911982 0.88D-01 0.17D+00 1.09 2 1 2 1.25409679 -0.87744131 -209.51773092 -0.85104167 0.00295954 0.21D-03 0.25D-03 3.05 3 1 2 1.24983970 -0.87690332 -209.51719293 0.00053799 -0.00047821 0.44D-05 0.11D-05 5.03 4 1 2 1.25002302 -0.87696352 -209.51725313 -0.00006019 0.00002464 0.36D-07 0.33D-07 7.00 5 1 2 1.25001558 -0.87696134 -209.51725095 0.00000218 -0.00000382 0.12D-08 0.29D-09 8.96 6 1 2 1.25001659 -0.87696164 -209.51725125 -0.00000030 0.00000028 0.12D-10 0.12D-10 10.92 7 1 2 1.25001655 -0.87696163 -209.51725124 0.00000001 -0.00000005 0.49D-12 0.11D-12 12.88 Energies without level shift correction: 7 1 2 1.25001655 -0.80195667 -209.44224628 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00288942 0.00147553 Space S -0.15223020 0.08384394 Space P -0.64683705 0.16469708 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 9.9% 6.0% P 0.3% 69.6% 4.2% Initialization: 1.6% Other: 2.9% Total CPU: 12.9 seconds ===================================== gnormi= 1.00147553 gnorms= 0.08384394 gnormp= 0.16469708 gnorm= 1.25001655 ecorri= -0.00288942 ecorrs= -0.15223020 ecorrp= -0.64683705 ecorr= -0.87696163 Reference coefficients greater than 0.0500000 ============================================= 222222220/2222\0 0.9077458 2222222/0022222\ 0.2419145 222222/2022222\0 0.1868342 2222222/022222\0 -0.1460065 222222220/22220\ 0.1052644 222222/20022222\ -0.1048016 222222/\0/22222\ -0.0756473 2222222//\2222\0 -0.0681963 222222200/2222\2 -0.0675669 222222/2002222\2 -0.0624419 222222200/22222\ 0.0609954 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222222002222\0 5.2 -0.0616069 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 0.00147553 -0.00288942 0.87064233 Singles 0.08384394 -0.15223021 -0.33293582 Pairs 0.16469708 -0.64683705 -1.41466814 Total 1.25001655 -0.80195667 -0.87696163 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.64028961 Nuclear energy 161.27557595 Kinetic energy 209.43690920 One electron energy -600.00030151 Two electron energy 229.20747432 Virial quotient -1.00038361 Correlation energy -0.87696163 !RSPT2 STATE 2.3 Energy -209.517251240433 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.47323570 Dipole moment /Debye 0.00000000 0.00000000 3.74434640 !RSPT expec <2.3|H|2.3> -209.335008412508 Correlation energy -0.86841001 !RSPT3 STATE 2.3 Energy -209.508699621274 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 227.25 58.45 57.89 64.64 8.89 37.24 0.01 REAL TIME * 239.43 SEC DISK USED * 7.54 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: 77 conf 95 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 8466 conf 28630 CSFs N-2 el internal: 5585 conf 29090 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92453978 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28630 Number of internal configurations: 5387 Number of singly external configurations: 1753534 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5143865 Total number of uncontracted configurations: 409819339 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -11.02902845 Zeroth-order total energy: -101.46255044 First-order energy: -107.46198934 Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 428134 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 1.05098620 -0.01529586 -208.93983564 -0.01529586 -0.76654617 0.51D-01 0.16D+00 0.69 2 1 1 1.21069634 -0.81474764 -209.73928742 -0.79945178 0.00362241 0.20D-03 0.24D-03 2.69 3 1 1 1.20342357 -0.81353834 -209.73807812 0.00120930 -0.00047337 0.16D-05 0.10D-05 4.69 4 1 1 1.20376511 -0.81364587 -209.73818566 -0.00010753 0.00002937 0.11D-07 0.10D-07 6.71 5 1 1 1.20374629 -0.81364026 -209.73818004 0.00000561 -0.00000297 0.14D-09 0.78D-10 8.72 6 1 1 1.20374786 -0.81364073 -209.73818052 -0.00000047 0.00000023 0.12D-11 0.11D-11 10.71 7 1 1 1.20374774 -0.81364070 -209.73818048 0.00000004 -0.00000002 0.18D-13 0.96D-14 12.70 Energies without level shift correction: 7 1 1 1.20374774 -0.75251637 -209.67705616 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00185262 0.00080596 Space S -0.11783156 0.04751304 Space P -0.63283220 0.15542874 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 10.4% 6.1% P 0.3% 71.9% 4.3% Initialization: 1.7% Other: 2.9% Total CPU: 12.7 seconds ===================================== gnormi= 1.00080596 gnorms= 0.04751304 gnormp= 0.15542874 gnorm= 1.20374774 ecorri= -0.00185262 ecorrs= -0.11783156 ecorrp= -0.63283220 ecorr= -0.81364070 Reference coefficients greater than 0.0500000 ============================================= 2222222200222220 0.9689411 2222222/0\2222/\ -0.1177210 2222222202222200 -0.1173714 2222222000222222 -0.0810239 2222222200222202 -0.0772896 222222/20/2222\\ -0.0734791 2222222002222220 -0.0579421 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 0.00080596 -0.00185262 0.80963450 Singles 0.04751304 -0.11783156 -0.25480523 Pairs 0.15542874 -0.63283220 -1.36846997 Total 1.20374774 -0.75251638 -0.81364070 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92453978 Nuclear energy 161.27557595 Kinetic energy 209.31335900 One electron energy -601.22096588 Two electron energy 230.20720945 Virial quotient -1.00202960 Correlation energy -0.81364070 !RSPT2 STATE 1.1 Energy -209.738180479544 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.77077829 Dipole moment /Debye 0.00000000 0.00000000 1.95899469 !RSPT expec <1.1|H|1.1> -209.617937781222 Correlation energy -0.83467629 !RSPT3 STATE 1.1 Energy -209.759216066698 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 287.03 59.78 58.45 57.89 64.64 8.89 37.24 0.01 REAL TIME * 300.59 SEC DISK USED * 7.54 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: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 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: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.71071994 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1731232 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5121440 Total number of uncontracted configurations: 391378652 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -14.56533469 Zeroth-order total energy: -104.99885669 First-order energy: -103.71186325 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.05138280 -0.01541484 -208.72613478 -0.01541484 -0.70927243 0.51D-01 0.14D+00 0.73 2 1 1 1.19307913 -0.78166959 -209.49238953 -0.76625475 -0.00104779 0.93D-04 0.14D-03 2.71 3 1 1 1.19932979 -0.78418969 -209.49490963 -0.00252010 -0.00014465 0.33D-06 0.43D-06 4.68 4 1 1 1.19964226 -0.78428535 -209.49500529 -0.00009566 -0.00000392 0.32D-08 0.21D-08 6.72 5 1 1 1.19965601 -0.78428948 -209.49500942 -0.00000413 -0.00000044 0.26D-10 0.19D-10 8.70 6 1 1 1.19965703 -0.78428978 -209.49500972 -0.00000031 -0.00000002 0.28D-12 0.18D-12 10.67 7 1 1 1.19965710 -0.78428981 -209.49500974 -0.00000002 -0.00000000 0.31D-14 0.18D-14 12.64 Energies without level shift correction: 7 1 1 1.19965710 -0.72439267 -209.43511261 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00318934 0.00141695 Space S -0.12540526 0.05189888 Space P -0.59579807 0.14634127 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 10.1% 6.2% P 0.4% 71.8% 4.2% Initialization: 1.7% Other: 2.9% Total CPU: 12.6 seconds ===================================== gnormi= 1.00141695 gnorms= 0.05189888 gnormp= 0.14634127 gnorm= 1.19965710 ecorri= -0.00318934 ecorrs= -0.12540526 ecorrp= -0.59579807 ecorr= -0.78428981 Reference coefficients greater than 0.0500000 ============================================= 22222222/02222\0 0.9580165 22222220/022222\ 0.1217314 222222/2\/2222\0 -0.1059464 22222220/02222\2 -0.0963289 222222/2/\2222\0 0.0858328 22222222/022220\ -0.0795669 2222222//\22220\ 0.0690656 22222220/22222\0 -0.0670153 22222202/22222\0 -0.0566611 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 0.00141695 -0.00318934 0.77738366 Singles 0.05189888 -0.12540526 -0.27154903 Pairs 0.14634127 -0.59579805 -1.29012444 Total 1.19965710 -0.72439264 -0.78428981 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.71071994 Nuclear energy 161.27557595 Kinetic energy 208.82529090 One electron energy -596.36922608 Two electron energy 225.59864039 Virial quotient -1.00320708 Correlation energy -0.78428981 !RSPT2 STATE 1.3 Energy -209.495009743871 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.30319353 Dipole moment /Debye 0.00000000 0.00000000 0.77059060 !RSPT expec <1.3|H|1.3> -209.387143592702 Correlation energy -0.81147644 !RSPT3 STATE 1.3 Energy -209.522196382075 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 345.38 58.35 59.78 58.45 57.89 64.64 8.89 37.24 0.01 REAL TIME * 360.34 SEC DISK USED * 7.54 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: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 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: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 324 ( 113 58 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.64028961 1 -208.71071994 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.46D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1731232 Number of doubly external configurations: 3384944 Total number of contracted configurations: 5121440 Total number of uncontracted configurations: 391378652 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70909795 Zeroth-order valence energy: -11.36597942 Zeroth-order total energy: -101.79950142 First-order energy: -106.84078819 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 425866 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 1.06465205 -0.01939562 -208.65968523 -0.01939562 -0.78893414 0.65D-01 0.16D+00 1.10 2 1 2 1.22790888 -0.85026681 -209.49055642 -0.83087119 0.00242938 0.11D-03 0.16D-03 3.08 3 1 2 1.22382225 -0.84960947 -209.48989908 0.00065734 -0.00034589 0.11D-05 0.49D-06 5.07 4 1 2 1.22397903 -0.84965926 -209.48994887 -0.00004979 0.00001514 0.57D-08 0.77D-08 7.04 5 1 2 1.22397227 -0.84965725 -209.48994685 0.00000201 -0.00000193 0.11D-09 0.49D-10 9.02 6 1 2 1.22397291 -0.84965744 -209.48994705 -0.00000019 0.00000012 0.83D-12 0.11D-11 11.00 7 1 2 1.22397287 -0.84965743 -209.48994704 0.00000001 -0.00000002 0.20D-13 0.92D-14 12.97 Energies without level shift correction: 7 1 2 1.22397287 -0.78246556 -209.42275517 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00263707 0.00121154 Space S -0.13823671 0.06217685 Space P -0.64159179 0.16058448 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 10.1% 5.8% P 0.3% 69.5% 4.3% Initialization: 1.7% Other: 2.7% Total CPU: 13.0 seconds ===================================== gnormi= 1.00121154 gnorms= 0.06217685 gnormp= 0.16058448 gnorm= 1.22397287 ecorri= -0.00263707 ecorrs= -0.13823671 ecorrp= -0.64159179 ecorr= -0.84965743 Reference coefficients greater than 0.0500000 ============================================= 222222220/2222\0 0.9077458 2222222/0022222\ 0.2419145 222222/2022222\0 0.1868342 2222222/022222\0 -0.1460065 222222220/22220\ 0.1052644 222222/20022222\ -0.1048016 222222/\0/22222\ -0.0756473 2222222//\2222\0 -0.0681963 222222200/2222\2 -0.0675669 222222/2002222\2 -0.0624419 222222200/22222\ 0.0609954 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 0.00121154 -0.00263707 0.84393039 Singles 0.06217685 -0.13823671 -0.30021473 Pairs 0.16058448 -0.64159179 -1.39337309 Total 1.22397287 -0.78246557 -0.84965743 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.64028961 Nuclear energy 161.27557595 Kinetic energy 209.48290300 One electron energy -600.18532318 Two electron energy 229.41980019 Virial quotient -1.00003363 Correlation energy -0.84965743 !RSPT2 STATE 2.3 Energy -209.489947035013 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.41467270 Dipole moment /Debye 0.00000000 0.00000000 3.59550383 !RSPT expec <2.3|H|2.3> -209.346583370885 Correlation energy -0.86448441 !RSPT3 STATE 2.3 Energy -209.504774016588 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2317.44 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 403.88 58.49 58.35 59.78 58.45 57.89 64.64 8.89 37.24 0.01 REAL TIME * 420.24 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.504774016588 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -209.50477402 -209.52219638 -209.75921607 -209.50869962 -209.52507063 -209.75940756 -208.64028961 ********************************************************************************************************************************** Molpro calculation terminated