Working directory : /state/partition1/1195108/molpro.FfUg00YyA7/ Global scratch directory : /state/partition1/1195108/molpro.FfUg00YyA7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195108/molpro.FfUg00YyA7/ 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(6,7)/aug-cc-pVTZ 1A1,1A2,2A2 calculation memory,2000,m file,2,pyrr_sa3cas7_avtz_a2.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,11,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,4,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,0} {RS3,shift=0.3 wf,36,4,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrrole, CASPT3(6,7)/aug-cc-pVTZ 1A1,1A2,2A2 calculation 64 bit serial version DATE: 12-Jan-22 TIME: 23:22:43 ********************************************************************************************************************************** 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_sa3cas7_avtz_a2.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) = 0.80318069 -3.46103348 3.04403382 _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) = -208.91992163 -208.76719707 -208.74031131 _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) = 1.54893131 1.54893131 1.54893131 _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) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 3.24154903 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 * 0.11 0.01 REAL TIME * 0.18 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: 8.64 SEC, REAL TIME: 11.47 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.00 SEC, REAL TIME: 6.55 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 * 37.23 37.11 0.01 REAL TIME * 43.96 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: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 142 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 2 Number of CSFs: 112 (296 determinants, 1225 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: 2130 ( 18 closed/active, 1611 closed/virtual, 0 active/active, 501 active/virtual ) Total number of variables: 3043 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 8 8 0 -208.80914334 -208.80914334 -0.00000000 0.00000038 0.00000000 0.00000000 0.16E-05 5.87 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-09) Final energy: -208.80914334 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99934 2.1 2.00000 0.00000 1 1 s 1.00057 3.1 2.00000 0.00000 3 1 s 1.00072 4.1 2.00000 0.00000 1 2 s 0.48936 3 2 s 0.25421 3 4 s -0.41897 5 2 s 0.69445 5.1 2.00000 0.00000 1 1 pz -0.30241 3 2 s 0.72584 5 2 s -0.42500 6 1 s -0.28990 6.1 2.00000 0.00000 1 2 s 0.43669 3 2 s -0.41305 3 1 pz 0.32823 5 1 pz -0.46296 6 1 s -0.51081 9 1 s -0.33930 7.1 2.00000 0.00000 1 2 s 0.37992 1 1 py 0.53837 3 1 py 0.29384 5 1 pz 0.29866 7 1 s 0.62961 7 3 s -0.29074 8.1 2.00000 0.00000 1 1 pz -0.46328 3 1 pz 0.58904 5 1 pz 0.44222 6 1 s 0.42660 9 1 s -0.51952 9.1 2.00000 0.00000 1 1 pz -0.37928 3 1 py 0.81406 7 1 s -0.40598 9 1 s 0.40121 10.1 1.00000 0.00000 1 4 s -0.84247 1 5 s -1.42735 1 3 py -0.41872 3 4 s -0.47554 3 5 s -0.77672 3 3 pz 0.36008 3 4 pz 0.39204 3 4 py -0.33506 6 4 s 0.55099 7 3 s 1.05806 7 4 s 0.81121 9 3 s 0.86237 9 4 s 0.96009 11.1 1.00000 0.00000 1 4 s -0.65684 1 5 s -1.83734 1 3 pz 0.47365 1 4 pz 0.35656 3 5 s 0.59930 3 3 pz 0.71797 3 4 pz 1.17768 3 4 py -0.44248 5 5 s -0.42750 5 4 pz 0.54480 6 4 s -1.82834 7 3 s 0.39662 7 4 s 0.25943 9 3 s 0.95814 9 4 s 2.00271 1.2 1.00000 0.00000 1 1 px 0.48230 5 1 px 0.63529 2.2 1.00000 0.00000 3 1 px 0.73157 5 1 px -0.45908 3.2 1.00000 0.00000 1 1 px 0.89421 3 1 px -0.44651 5 1 px -0.72117 1.3 2.00000 0.00000 1 1 s 1.00086 2.3 2.00000 0.00000 3 1 s 1.00032 3.3 2.00000 0.00000 1 2 s 0.79427 3 2 s 0.40060 5 1 py 0.30209 7 1 s 0.31111 7 3 s -0.26519 4.3 2.00000 0.00000 1 4 s 0.40120 1 1 pz 0.49962 3 2 s -0.57595 3 1 py -0.26283 5 1 py 0.40321 9 1 s -0.42915 9 3 s 0.31588 5.3 2.00000 0.00000 1 4 s 0.27065 1 1 py 0.70091 5 1 py -0.45875 7 1 s 0.70975 7 3 s -0.45625 6.3 2.00000 0.00000 1 1 pz -0.50153 3 4 s -0.32506 3 5 s -0.34326 3 1 pz 0.65125 9 1 s -0.68681 9 3 s 0.39056 1.4 1.00000 0.00000 1 1 px 0.79018 3 1 px 0.42565 2.4 1.00000 0.00000 1 1 px -0.60530 3 1 px 1.07555 CI Coefficients of symmetry 1 ============================= 00 220 20 0.96471993 00 222 00 -0.12085212 00 200 22 -0.08799881 00 2ab ba -0.07366155 00 2ba ab -0.07366155 00 220 02 -0.07153309 00 202 20 -0.05988709 00 022 20 -0.05488356 00 2ba ba 0.05372234 00 2ab ab 0.05372234 Energy: -208.91992166 CI Coefficients of symmetry 4 ============================= 0b 220 a0 -0.24499603 0.63026682 0a 220 b0 0.24499603 -0.63026682 a0 220 b0 -0.62946463 -0.24964248 b0 220 a0 0.62946463 0.24964248 a0 200 2b -0.08414020 -0.02994894 b0 200 2a 0.08414020 0.02994894 0a 200 2b 0.03499140 -0.08294500 0b 200 2a -0.03499140 0.08294500 a0 b2b a0 0.07575421 0.02656922 b0 a2a b0 0.07575421 0.02656922 0a b2b a0 -0.03214384 0.07488577 0b a2a b0 -0.03214384 0.07488577 a0 200 b2 0.07069347 0.02449825 b0 200 a2 -0.07069347 -0.02449825 0b 200 a2 0.02980941 -0.06857232 0a 200 b2 -0.02980941 0.06857232 a0 022 b0 0.05172146 0.01548953 b0 022 a0 -0.05172146 -0.01548953 Energy: -208.76719705 -208.74031130 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.919921659402 Nuclear energy 161.27557595 Kinetic energy 209.39692775 One electron energy -603.02981291 Two electron energy 232.83431530 Virial ratio 1.99772200 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.80317979 Dipole moment /Debye 0.00000000 0.00000000 2.04134568 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -208.767197052757 Nuclear energy 161.27557595 Kinetic energy 208.28790958 One electron energy -596.38670794 Two electron energy 226.34393493 Virial ratio 2.00230108 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.46103362 Dipole moment /Debye 0.00000000 0.00000000 -8.79649383 Results for state 2.4 ===================== !MCSCF STATE 2.4 Energy -208.740311296722 Nuclear energy 161.27557595 Kinetic energy 208.27253315 One electron energy -595.81590030 Two electron energy 225.80001305 Virial ratio 2.00224599 !MCSCF STATE 2.4 Dipole moment 0.00000000 0.00000000 3.04403783 Dipole moment /Debye 0.00000000 0.00000000 7.73666568 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> 0.803179786395 au = 2.041345681507 Debye !MCSCF expec <1.4|DMZ|1.4> -3.461033621432 au = -8.796493831559 Debye !MCSCF expec <2.4|DMZ|2.4> 3.044037833435 au = 7.736665676701 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.67883 5 1 s 0.99934 2.1 2.00000 -11.33763 1 1 s 1.00057 3.1 2.00000 -11.27911 3 1 s 1.00072 4.1 2.00000 -1.37024 1 2 s 0.48936 3 2 s 0.25421 3 4 s -0.41897 5 2 s 0.69445 5.1 2.00000 -1.11453 1 1 pz -0.30241 3 2 s 0.72584 5 2 s -0.42500 6 1 s -0.28990 6.1 2.00000 -0.85945 1 2 s 0.43669 3 2 s -0.41305 3 1 pz 0.32823 5 1 pz -0.46296 6 1 s -0.51081 9 1 s -0.33930 7.1 2.00000 -0.81071 1 2 s 0.37992 1 1 py 0.53837 3 1 py 0.29384 5 1 pz 0.29866 7 1 s 0.62961 7 3 s -0.29074 8.1 2.00000 -0.66170 1 1 pz -0.46328 3 1 pz 0.58904 5 1 pz 0.44221 6 1 s 0.42660 9 1 s -0.51952 9.1 2.00000 -0.59822 1 1 pz -0.37928 3 1 py 0.81406 7 1 s -0.40598 9 1 s 0.40121 10.1 0.33355 0.00380 1 4 s -0.76818 1 5 s -1.22477 1 3 py -0.39396 1 4 pz -0.25779 3 4 s -0.48331 3 5 s -0.83582 3 3 pz 0.28203 3 4 pz 0.26513 3 4 py -0.28632 6 4 s 0.74149 7 3 s 1.01011 7 4 s 0.77917 9 3 s 0.75606 9 4 s 0.74263 11.1 0.33312 0.02073 1 4 s -0.74236 1 5 s -1.97815 1 3 pz 0.45909 1 3 py -0.25474 1 4 pz 0.33113 3 5 s 0.51368 3 3 pz 0.75206 3 4 pz 1.21257 3 4 py -0.47547 5 5 s -0.40556 5 4 pz 0.54074 6 4 s -1.75971 7 3 s 0.50643 7 4 s 0.34387 9 3 s 1.04407 9 4 s 2.09311 1.2 1.96211 -0.62279 1 1 px 0.47497 3 1 px 0.30015 5 1 px 0.61036 2.2 1.92708 -0.40035 3 1 px 0.70536 5 1 px -0.51488 3.2 0.06712 0.17445 1 1 px 0.90024 3 1 px -0.45264 5 1 px -0.70484 1.3 2.00000 -11.33766 1 1 s 1.00086 2.3 2.00000 -11.27804 3 1 s 1.00032 3.3 2.00000 -1.05386 1 2 s 0.79427 3 2 s 0.40060 5 1 py 0.30209 7 1 s 0.31111 7 3 s -0.26519 4.3 2.00000 -0.84048 1 4 s 0.40120 1 1 pz 0.49962 3 2 s -0.57595 3 1 py -0.26283 5 1 py 0.40321 9 1 s -0.42915 9 3 s 0.31588 5.3 2.00000 -0.65722 1 4 s 0.27065 1 1 py 0.70091 5 1 py -0.45875 7 1 s 0.70975 7 3 s -0.45625 6.3 2.00000 -0.61829 1 1 pz -0.50153 3 4 s -0.32506 3 5 s -0.34326 3 1 pz 0.65125 9 1 s -0.68681 9 3 s 0.39056 1.4 1.31567 -0.27557 1 1 px 0.77802 3 1 px 0.44692 2.4 0.06134 0.23289 1 1 px -0.62086 3 1 px 1.06689 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 ============================= 00 220 20 0.96726106 00 222 00 -0.12085212 00 200 22 -0.08356246 00 220 02 -0.07295117 00 2ba ab -0.06988066 00 2ab ba -0.06988066 00 202 20 -0.06452015 00 2ba ba 0.05318434 00 2ab ab 0.05318434 00 022 20 -0.05143702 Energy: -208.91992166 CI Coefficients of symmetry 4 ============================= 0a 220 b0 0.17599826 -0.65162841 0b 220 a0 -0.17599826 0.65162841 a0 220 b0 -0.64997028 -0.18159455 b0 220 a0 0.64997028 0.18159455 a0 200 2b -0.08665015 -0.02063927 b0 200 2a 0.08665015 0.02063927 0a 200 2b 0.02579480 -0.08477447 0b 200 2a -0.02579480 0.08477447 b0 a2a b0 0.07698910 0.01873006 a0 b2b a0 0.07698910 0.01873006 0a b2b a0 -0.02303344 0.07611777 0b a2a b0 -0.02303344 0.07611777 a0 200 b2 0.06823364 0.01567126 b0 200 a2 -0.06823364 -0.01567126 0a 200 b2 -0.02072914 0.06555141 0b 200 a2 0.02072914 -0.06555141 b0 b2a a0 -0.05729113 -0.00734311 a0 a2b b0 -0.05729113 -0.00734311 0b 220 0a 0.00158745 -0.05565904 0a 220 0b -0.00158745 0.05565904 0a a2b b0 0.02218064 -0.05367567 0b b2a a0 0.02218064 -0.05367567 0b 202 a0 0.01139427 -0.05340145 0a 202 b0 -0.01139427 0.05340145 Energy: -208.76719705 -208.74031130 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 47.51 10.28 37.11 0.01 REAL TIME * 55.07 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: 7 Maximum number of spin couplings: 132 Reference space: 109 conf 142 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 21051 conf 84230 CSFs N-2 el internal: 8296 conf 45606 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: 12 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.34 sec, npass= 1 Memory used: 5.10 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.91992166 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 84230 Number of internal configurations: 15828 Number of singly external configurations: 6162798 Number of doubly external configurations: 3837515 Total number of contracted configurations: 10016141 Total number of uncontracted configurations: 644259432 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.28D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -16.88829850 Zeroth-order total energy: -107.32202294 First-order energy: -101.59789872 Diagonal Coupling coefficients finished. Storage: 8086688 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 937631 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 1.06706546 -0.02011964 -208.94004130 -0.02011964 -0.78619169 0.67D-01 0.16D+00 8.01 2 1 1 1.22085554 -0.82190637 -209.74182803 -0.80178673 0.00712020 0.10D-02 0.88D-03 15.44 3 1 1 1.20759833 -0.82125571 -209.74117736 0.00065067 -0.00169987 0.28D-04 0.16D-04 22.87 4 1 1 1.20869462 -0.82164531 -209.74156697 -0.00038961 0.00021345 0.98D-06 0.48D-06 30.30 5 1 1 1.20857160 -0.82161009 -209.74153175 0.00003522 -0.00003489 0.34D-07 0.17D-07 37.74 6 1 1 1.20859139 -0.82161611 -209.74153777 -0.00000602 0.00000555 0.13D-08 0.60D-09 45.18 7 1 1 1.20858809 -0.82161510 -209.74153676 0.00000101 -0.00000096 0.48D-10 0.22D-10 52.61 8 1 1 1.20858869 -0.82161529 -209.74153695 -0.00000018 0.00000017 0.19D-11 0.85D-12 60.05 9 1 1 1.20858858 -0.82161525 -209.74153691 0.00000003 -0.00000003 0.72D-13 0.32D-13 67.50 Energies without level shift correction: 9 1 1 1.20858858 -0.75903868 -209.67896034 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00335419 0.00168230 Space S -0.14001484 0.05823165 Space P -0.61566965 0.14867463 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 10.2% 6.4% P 0.1% 68.7% 1.7% Initialization: 7.7% Other: 1.8% Total CPU: 67.5 seconds ===================================== gnormi= 1.00168230 gnorms= 0.05823165 gnormp= 0.14867463 gnorm= 1.20858858 ecorri= -0.00335419 ecorrs= -0.14001484 ecorrp= -0.61566965 ecorr= -0.82161525 Reference coefficients greater than 0.0500000 ============================================= 22222200220222220 0.9672611 222222002/\2222/\ 0.1230650 22222200222222200 -0.1208521 22222200200222222 -0.0835624 22222200/2/2222\\ 0.0787110 22222200220222202 -0.0729511 22222200202222220 -0.0645203 22222200022222220 -0.0514370 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 0.00168230 -0.00335419 0.81435383 Singles 0.05823165 -0.14001484 -0.30311586 Pairs 0.14867463 -0.61566965 -1.33285323 Total 1.20858858 -0.75903869 -0.82161525 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.91992166 Nuclear energy 161.27557595 Kinetic energy 209.41296078 One electron energy -601.48986156 Two electron energy 230.47274870 Virial quotient -1.00156903 Correlation energy -0.82161525 !RSPT2 STATE 1.1 Energy -209.741536913038 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78076826 Dipole moment /Debye 0.00000000 0.00000000 1.98438500 !RSPT expec <1.1|H|1.1> -209.614164000805 Correlation energy -0.83905338 !RSPT3 STATE 1.1 Energy -209.758975043969 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 281.66 234.15 10.28 37.11 0.01 REAL TIME * 293.43 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) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.76719705 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5671666 Number of doubly external configurations: 3837515 Total number of contracted configurations: 9524025 Total number of uncontracted configurations: 615682930 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -20.61542474 Zeroth-order total energy: -111.04914918 First-order energy: -97.71804787 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 632614 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 1.05721102 -0.01716331 -208.78436036 -0.01716331 -0.71113221 0.57D-01 0.14D+00 3.20 2 1 1 1.19788310 -0.78021911 -209.54741617 -0.76305581 -0.00040635 0.10D-03 0.18D-03 10.04 3 1 1 1.20161331 -0.78207488 -209.54927193 -0.00185577 -0.00043506 0.19D-05 0.41D-06 16.89 4 1 1 1.20179736 -0.78213418 -209.54933123 -0.00005930 -0.00001089 0.15D-07 0.18D-07 23.75 5 1 1 1.20180615 -0.78213687 -209.54933393 -0.00000269 -0.00000316 0.88D-09 0.14D-09 30.60 6 1 1 1.20180701 -0.78213713 -209.54933418 -0.00000025 -0.00000015 0.12D-10 0.13D-10 37.52 7 1 1 1.20180716 -0.78213717 -209.54933422 -0.00000004 -0.00000004 0.91D-12 0.16D-12 44.36 Energies without level shift correction: 7 1 1 1.20180716 -0.72159502 -209.48879207 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00436466 0.00216175 Space S -0.13531196 0.05740735 Space P -0.58191840 0.14223806 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 10.9% 6.5% P 0.2% 72.5% 1.9% Initialization: 0.9% Other: 2.0% Total CPU: 44.4 seconds ===================================== gnormi= 1.00216175 gnorms= 0.05740735 gnormp= 0.14223806 gnorm= 1.20180716 ecorri= -0.00436466 ecorrs= -0.13531196 ecorrp= -0.58191840 ecorr= -0.78213717 Reference coefficients greater than 0.0500000 ============================================= 222222/02202222\0 0.9191970 2222220/2202222\0 -0.2488985 222222/020022222\ 0.1225418 222222/0/2\2222\0 0.0992310 222222/0\2/2222\0 0.0966872 222222/02002222\2 -0.0964971 222222/02/\2222\0 -0.0754649 222222/00222222\0 -0.0699310 222222/02022222\0 -0.0698951 222222/02/\22220\ 0.0685321 222222/0\/022222\ 0.0595759 222222/022022220\ -0.0540415 2222220/2/\2222\0 0.0527266 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 0.00216175 -0.00436466 0.77267543 Singles 0.05740735 -0.13531195 -0.29332938 Pairs 0.14223806 -0.58191838 -1.26148322 Total 1.20180716 -0.72159500 -0.78213717 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76719705 Nuclear energy 161.27557595 Kinetic energy 208.99658206 One electron energy -596.54565217 Two electron energy 225.72074200 Virial quotient -1.00264479 Correlation energy -0.78213717 !RSPT2 STATE 1.4 Energy -209.549334223278 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.34126478 Dipole moment /Debye 0.00000000 0.00000000 -8.49209175 !RSPT expec <1.4|H|1.4> -209.433167588903 Correlation energy -0.80036817 !RSPT3 STATE 1.4 Energy -209.567565219355 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 479.30 197.63 234.15 10.28 37.11 0.01 REAL TIME * 493.58 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: 4 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.74031130 1 -208.76719705 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5671666 Number of doubly external configurations: 3837515 Total number of contracted configurations: 9524025 Total number of uncontracted configurations: 615682930 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -21.00981318 Zeroth-order total energy: -111.44353762 First-order energy: -97.29677367 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 632614 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 1.05695608 -0.01708682 -208.75739812 -0.01708682 -0.70763963 0.57D-01 0.14D+00 5.00 2 1 2 1.19621448 -0.77775377 -209.51806506 -0.76066694 -0.00070230 0.10D-03 0.18D-03 11.85 3 1 2 1.20052984 -0.77978616 -209.52009746 -0.00203240 -0.00040428 0.17D-05 0.45D-06 18.69 4 1 2 1.20073718 -0.77985235 -209.52016364 -0.00006618 -0.00001422 0.17D-07 0.17D-07 25.53 5 1 2 1.20074817 -0.77985570 -209.52016700 -0.00000335 -0.00000288 0.82D-09 0.20D-09 32.36 6 1 2 1.20074931 -0.77985604 -209.52016733 -0.00000034 -0.00000021 0.17D-10 0.13D-10 39.27 7 1 2 1.20074949 -0.77985609 -209.52016739 -0.00000005 -0.00000004 0.90D-12 0.25D-12 46.10 Energies without level shift correction: 7 1 2 1.20074949 -0.71963124 -209.45994254 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00447860 0.00217654 Space S -0.13564045 0.05746982 Space P -0.57951218 0.14110313 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.9% S 10.5% 6.2% P 0.2% 69.6% 1.8% Initialization: 0.9% Other: 1.9% Total CPU: 46.1 seconds ===================================== gnormi= 1.00217654 gnorms= 0.05746982 gnormp= 0.14110313 gnorm= 1.20074949 ecorri= -0.00447860 ecorrs= -0.13564045 ecorrp= -0.57951218 ecorr= -0.77985609 Reference coefficients greater than 0.0500000 ============================================= 2222220/2202222\0 0.9215417 222222/02202222\0 0.2568135 2222220/20022222\ 0.1198889 2222220/\2/2222\0 0.0985603 2222220//2\2222\0 0.0929687 2222220/2002222\2 -0.0927044 2222220/22022220\ -0.0787141 2222220/2022222\0 -0.0755206 2222220/0222222\0 -0.0656603 2222220/2/\22220\ 0.0649199 2222220/\/022222\ 0.0579774 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00217654 -0.00447860 0.77014923 Singles 0.05746982 -0.13564045 -0.29398399 Pairs 0.14110313 -0.57951216 -1.25602133 Total 1.20074949 -0.71963121 -0.77985609 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.74031130 Nuclear energy 161.27557595 Kinetic energy 208.97524682 One electron energy -596.00046687 Two electron energy 225.20472354 Virial quotient -1.00260758 Correlation energy -0.77985609 !RSPT2 STATE 2.4 Energy -209.520167385812 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 2.96597863 Dipole moment /Debye 0.00000000 0.00000000 7.53827196 !RSPT expec <2.4|H|2.4> -209.405946839026 Correlation energy -0.79926155 !RSPT3 STATE 2.4 Energy -209.539572843881 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 678.97 199.67 197.63 234.15 10.28 37.11 0.01 REAL TIME * 695.74 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: 7 Maximum number of spin couplings: 132 Reference space: 109 conf 142 CSFs N elec internal: 23922 conf 61740 CSFs N-1 el internal: 21051 conf 84230 CSFs N-2 el internal: 8296 conf 45606 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: 12 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.91992166 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 84230 Number of internal configurations: 15828 Number of singly external configurations: 6162798 Number of doubly external configurations: 3837515 Total number of contracted configurations: 10016141 Total number of uncontracted configurations: 644259432 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.28D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -10.45039447 Zeroth-order total energy: -100.88411891 First-order energy: -108.03580275 Diagonal Coupling coefficients finished. Storage: 8086688 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 937631 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 1.06059555 -0.01817866 -208.93810032 -0.01817866 -0.78078168 0.61D-01 0.16D+00 3.28 2 1 1 1.21603082 -0.81662885 -209.73655051 -0.79845018 0.00632691 0.67D-03 0.79D-03 10.73 3 1 1 1.20289632 -0.81566914 -209.73559080 0.00095971 -0.00146317 0.15D-04 0.11D-04 18.20 4 1 1 1.20393195 -0.81602369 -209.73594534 -0.00035455 0.00016590 0.37D-06 0.26D-06 25.71 5 1 1 1.20382810 -0.81599346 -209.73591512 0.00003023 -0.00002491 0.99D-08 0.68D-08 33.23 6 1 1 1.20384285 -0.81599792 -209.73591958 -0.00000446 0.00000350 0.28D-09 0.19D-09 40.69 7 1 1 1.20384070 -0.81599727 -209.73591893 0.00000065 -0.00000054 0.86D-11 0.56D-11 48.14 8 1 1 1.20384105 -0.81599737 -209.73591903 -0.00000010 0.00000008 0.26D-12 0.18D-12 55.61 Energies without level shift correction: 8 1 1 1.20384105 -0.75484506 -209.67476672 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00324666 0.00154399 Space S -0.13625123 0.05382615 Space P -0.61534717 0.14847091 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.1% S 10.9% 6.8% P 0.1% 73.5% 1.8% Initialization: 0.8% Other: 2.0% Total CPU: 55.6 seconds ===================================== gnormi= 1.00154399 gnorms= 0.05382615 gnormp= 0.14847091 gnorm= 1.20384105 ecorri= -0.00324666 ecorrs= -0.13625123 ecorrp= -0.61534717 ecorr= -0.81599737 Reference coefficients greater than 0.0500000 ============================================= 22222200220222220 0.9672611 222222002/\2222/\ 0.1230650 22222200222222200 -0.1208521 22222200200222222 -0.0835624 22222200/2/2222\\ 0.0787110 22222200220222202 -0.0729511 22222200202222220 -0.0645203 22222200022222220 -0.0514370 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 0.00154399 -0.00324666 0.80897798 Singles 0.05382615 -0.13625121 -0.29457870 Pairs 0.14847091 -0.61534716 -1.33039665 Total 1.20384105 -0.75484503 -0.81599737 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.91992166 Nuclear energy 161.27557595 Kinetic energy 209.48172448 One electron energy -601.68938354 Two electron energy 230.67788856 Virial quotient -1.00121345 Correlation energy -0.81599737 !RSPT2 STATE 1.1 Energy -209.735919031278 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78447959 Dipole moment /Debye 0.00000000 0.00000000 1.99381764 !RSPT expec <1.1|H|1.1> -209.616339961846 Correlation energy -0.83837689 !RSPT3 STATE 1.1 Energy -209.758298552315 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 902.96 223.99 199.67 197.63 234.15 10.28 37.11 0.01 REAL TIME * 922.64 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) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.76719705 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.33D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5671666 Number of doubly external configurations: 3837515 Total number of contracted configurations: 9524025 Total number of uncontracted configurations: 615682930 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -14.44914560 Zeroth-order total energy: -104.88287004 First-order energy: -103.88432701 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 632614 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 1.05087820 -0.01526346 -208.78246051 -0.01526346 -0.70275693 0.51D-01 0.14D+00 3.22 2 1 1 1.18928988 -0.76912107 -209.53631812 -0.75385761 -0.00037563 0.73D-04 0.16D-03 10.11 3 1 1 1.19290247 -0.77087161 -209.53806866 -0.00175054 -0.00038676 0.10D-05 0.28D-06 17.01 4 1 1 1.19306588 -0.77092363 -209.53812069 -0.00005202 -0.00000965 0.39D-08 0.65D-08 23.94 5 1 1 1.19307123 -0.77092527 -209.53812232 -0.00000163 -0.00000233 0.13D-09 0.32D-10 30.82 6 1 1 1.19307172 -0.77092541 -209.53812246 -0.00000014 -0.00000011 0.87D-12 0.12D-11 37.70 7 1 1 1.19307176 -0.77092542 -209.53812247 -0.00000001 -0.00000002 0.38D-13 0.92D-14 44.57 Energies without level shift correction: 7 1 1 1.19307176 -0.71300389 -209.48020095 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00414956 0.00191427 Space S -0.12966231 0.05111056 Space P -0.57919202 0.14004694 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 10.8% 6.5% P 0.2% 72.6% 1.9% Initialization: 0.9% Other: 2.0% Total CPU: 44.6 seconds ===================================== gnormi= 1.00191427 gnorms= 0.05111056 gnormp= 0.14004694 gnorm= 1.19307176 ecorri= -0.00414956 ecorrs= -0.12966231 ecorrp= -0.57919202 ecorr= -0.77092542 Reference coefficients greater than 0.0500000 ============================================= 222222/02202222\0 0.9191970 2222220/2202222\0 -0.2488985 222222/020022222\ 0.1225418 222222/0/2\2222\0 0.0992310 222222/0\2/2222\0 0.0966872 222222/02002222\2 -0.0964971 222222/02/\2222\0 -0.0754649 222222/00222222\0 -0.0699310 222222/02022222\0 -0.0698951 222222/02/\22220\ 0.0685321 222222/0\/022222\ 0.0595759 222222/022022220\ -0.0540415 2222220/2/\2222\0 0.0527266 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 0.00191427 -0.00414956 0.76195209 Singles 0.05111056 -0.12966231 -0.28039109 Pairs 0.14004694 -0.57919201 -1.25248642 Total 1.19307176 -0.71300387 -0.77092542 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.76719705 Nuclear energy 161.27557595 Kinetic energy 208.96014378 One electron energy -596.46761459 Two electron energy 225.65391616 Virial quotient -1.00276598 Correlation energy -0.77092542 !RSPT2 STATE 1.4 Energy -209.538122473501 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -3.36206414 Dipole moment /Debye 0.00000000 0.00000000 -8.54495498 !RSPT expec <1.4|H|1.4> -209.436352551608 Correlation energy -0.79835053 !RSPT3 STATE 1.4 Energy -209.565547582788 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 1101.49 198.53 223.99 199.67 197.63 234.15 10.28 37.11 0.01 REAL TIME * 1123.75 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: 4 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 76 conf 112 CSFs N elec internal: 22272 conf 59190 CSFs N-1 el internal: 17686 conf 77640 CSFs N-2 el internal: 6179 conf 43644 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: 7 ( 2 3 0 2 ) Number of external orbitals: 323 ( 111 59 102 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.74031130 1 -208.76719705 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.57D-03 Number of N-2 electron functions: 289 Number of N-1 electron functions: 77640 Number of internal configurations: 14844 Number of singly external configurations: 5671666 Number of doubly external configurations: 3837515 Total number of contracted configurations: 9524025 Total number of uncontracted configurations: 615682930 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70930039 Zeroth-order valence energy: -14.83702199 Zeroth-order total energy: -105.27074643 First-order energy: -103.46956486 Diagonal Coupling coefficients finished. Storage: 7113870 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 632614 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 1.05093021 -0.01527906 -208.75559036 -0.01527906 -0.69986004 0.51D-01 0.14D+00 5.03 2 1 2 1.18805422 -0.76733416 -209.50764546 -0.75205510 -0.00063260 0.73D-04 0.16D-03 11.92 3 1 2 1.19224905 -0.76926888 -209.50958018 -0.00193472 -0.00036410 0.98D-06 0.31D-06 18.79 4 1 2 1.19243288 -0.76932702 -209.50963831 -0.00005813 -0.00001210 0.44D-08 0.63D-08 25.71 5 1 2 1.19244008 -0.76932920 -209.50964050 -0.00000219 -0.00000221 0.13D-09 0.42D-10 32.56 6 1 2 1.19244068 -0.76932938 -209.50964068 -0.00000018 -0.00000014 0.12D-11 0.14D-11 39.41 7 1 2 1.19244074 -0.76932939 -209.50964069 -0.00000002 -0.00000002 0.43D-13 0.16D-13 46.26 Energies without level shift correction: 7 1 2 1.19244074 -0.71159717 -209.45190847 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428153 0.00195532 Space S -0.13027846 0.05138310 Space P -0.57703718 0.13910231 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.9% S 10.4% 6.2% P 0.2% 69.7% 1.9% Initialization: 0.9% Other: 1.9% Total CPU: 46.3 seconds ===================================== gnormi= 1.00195532 gnorms= 0.05138310 gnormp= 0.13910231 gnorm= 1.19244074 ecorri= -0.00428153 ecorrs= -0.13027846 ecorrp= -0.57703718 ecorr= -0.76932939 Reference coefficients greater than 0.0500000 ============================================= 2222220/2202222\0 0.9215417 222222/02202222\0 0.2568135 2222220/20022222\ 0.1198889 2222220/\2/2222\0 0.0985603 2222220//2\2222\0 0.0929687 2222220/2002222\2 -0.0927044 2222220/22022220\ -0.0787141 2222220/2022222\0 -0.0755206 2222220/0222222\0 -0.0656603 2222220/2/\22220\ 0.0649199 2222220/\/022222\ 0.0579774 RESULTS FOR STATE 2.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00195532 -0.00428153 0.76007157 Singles 0.05138310 -0.13027846 -0.28169602 Pairs 0.13910231 -0.57703716 -1.24770495 Total 1.19244074 -0.71159715 -0.76932939 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.74031130 Nuclear energy 161.27557595 Kinetic energy 208.93761421 One electron energy -595.91337309 Two electron energy 225.12815644 Virial quotient -1.00273779 Correlation energy -0.76932939 !RSPT2 STATE 2.4 Energy -209.509640691465 Properties without orbital relaxation: !RSPT2 STATE 2.4 Dipole moment 0.00000000 0.00000000 2.97211285 Dipole moment /Debye 0.00000000 0.00000000 7.55386258 !RSPT expec <2.4|H|2.4> -209.408828992544 Correlation energy -0.79716773 !RSPT3 STATE 2.4 Energy -209.537479031691 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2326.17 500 700 610 900 950 970 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 * 1301.77 200.28 198.53 223.99 199.67 197.63 234.15 10.28 37.11 0.01 REAL TIME * 1326.53 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.537479031691 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -209.53747903 -209.56554758 -209.75829855 -209.53957284 -209.56756522 -209.75897504 -208.74031130 ********************************************************************************************************************************** Molpro calculation terminated