Working directory : /state/partition1/1195124/molpro.KJ7CH3DCrZ/ Global scratch directory : /state/partition1/1195124/molpro.KJ7CH3DCrZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195124/molpro.KJ7CH3DCrZ/ id : irsamc Nodes nprocs compute-14-4.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(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation memory,2000,m file,2,pyrr_sa3cas5_avtz_a1.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,9,3,6,2 closed,9,0,6,0 wf,36,1,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,0 state,1,2} {RS3,shift=0.3 wf,36,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,3} 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(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 08:51:36 ********************************************************************************************************************************** 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_sa3cas5_avtz_a1.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) = 0.68727489 0.34372260 1.29871664 _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) = -208.92765951 -208.68988946 -208.57988115 _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) = 1.51068910 1.51068910 1.51068910 _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) = -0.18971500 1.80595008 0.02371875 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 * 0.44 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: 8.69 SEC, REAL TIME: 11.52 SEC SORT2 READ 449114045. AND WROTE 455095713. INTEGRALS IN 9940 RECORDS. CPU TIME: 5.02 SEC, REAL TIME: 6.52 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 * 37.58 37.45 0.01 REAL TIME * 44.42 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: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 51 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 28 (52 determinants, 100 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 0.33333 0.33333 Number of orbital rotations: 1908 ( 0 closed/active, 1629 closed/virtual, 0 active/active, 279 active/virtual ) Total number of variables: 2064 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 4 0 -208.73247671 -208.73247671 0.00000000 0.00000019 0.00000000 0.00000000 0.65E-06 4.58 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-10) Final energy: -208.73247671 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 1.00041 3.1 2.00000 0.00000 3 1 s 1.00060 4.1 2.00000 0.00000 1 2 s 0.47485 3 4 s -0.42698 5 2 s 0.70282 5.1 2.00000 0.00000 1 1 pz -0.28771 3 2 s 0.72653 5 2 s -0.41060 6 1 s -0.30112 6.1 2.00000 0.00000 1 2 s 0.41041 3 2 s -0.40590 3 1 pz 0.32378 5 1 pz -0.47534 6 1 s -0.52927 9 1 s -0.34891 7.1 2.00000 0.00000 1 2 s 0.39476 1 1 py 0.51603 3 1 py 0.30829 5 1 pz 0.26842 7 1 s 0.63968 7 3 s -0.28665 8.1 2.00000 0.00000 1 1 pz -0.43496 3 1 pz 0.58010 5 1 pz 0.42720 6 1 s 0.41979 9 1 s -0.54161 9.1 2.00000 0.00000 1 1 pz -0.39440 3 1 py 0.79656 7 1 s -0.41723 9 1 s 0.37192 1.2 1.00000 0.00000 1 1 px 0.42479 3 1 px 0.33212 5 1 px 0.61645 2.2 1.00000 0.00000 3 1 px 0.69672 5 1 px -0.50868 3.2 1.00000 0.00000 1 1 px 0.86314 1 4 px 0.25327 3 1 px -0.29510 5 1 px -0.43490 1.3 2.00000 0.00000 1 1 s 1.00070 2.3 2.00000 0.00000 3 1 s 1.00019 3.3 2.00000 0.00000 1 2 s 0.77902 3 2 s 0.40401 5 1 py 0.30661 7 1 s 0.31154 7 3 s -0.26662 4.3 2.00000 0.00000 1 4 s 0.39866 1 1 pz 0.47256 3 2 s -0.57378 3 1 py -0.26157 5 1 py 0.40073 9 1 s -0.45149 9 3 s 0.33123 5.3 2.00000 0.00000 1 1 py 0.66775 5 1 py -0.47598 7 1 s 0.69961 7 3 s -0.44568 6.3 2.00000 0.00000 1 1 pz -0.50348 3 4 s -0.30005 3 5 s -0.32841 3 1 pz 0.64701 9 1 s -0.66610 9 3 s 0.35505 1.4 1.00000 0.00000 1 1 px 0.77562 3 1 px 0.42266 2.4 1.00000 0.00000 1 1 px -0.53573 1 4 px -0.27156 3 1 px 0.87394 3 3 px 0.33938 3 4 px 0.46680 CI Coefficients of symmetry 1 ============================= 220 20 0.95994506 -0.08274699 -0.06370671 2ab 20 0.05124010 0.47802476 0.41171040 2ba 20 -0.05124010 -0.47802476 -0.41171040 220 ba -0.02677528 -0.39022989 0.39876052 220 ab 0.02677528 0.39022989 -0.39876052 222 00 -0.14412196 0.20740587 -0.38415215 220 02 -0.06954586 -0.14362978 0.18280853 2bb aa 0.01406627 0.15853762 0.08945825 2aa bb 0.01406627 0.15853762 0.08945825 a2b 20 0.06011076 0.07004041 -0.15784212 b2a 20 -0.06011076 -0.07004041 0.15784212 2ab ba -0.07153997 -0.14681262 -0.09311133 2ba ab -0.07153997 -0.14681262 -0.09311133 200 22 -0.08058760 0.14114687 -0.08517800 202 ba -0.00659659 0.02788558 -0.09765726 202 ab 0.00659659 -0.02788558 0.09765726 202 20 -0.05076135 -0.08250906 0.08286469 ab2 20 -0.01665665 0.07372003 0.05537382 ba2 20 0.01665665 -0.07372003 -0.05537382 022 20 -0.03378118 0.01820874 0.07265879 2ab 02 -0.00236575 -0.05834437 -0.06211332 2ba 02 0.00236575 0.05834437 0.06211332 a2b ba -0.04297462 -0.06195411 0.00244226 b2a ab -0.04297462 -0.06195411 0.00244226 2ab ab 0.05747370 -0.01172501 0.00365309 2ba ba 0.05747370 -0.01172501 0.00365309 ba0 22 -0.03226211 0.03618486 -0.05422284 ab0 22 0.03226211 -0.03618486 0.05422284 Energy: -208.92765950 -208.68988945 -208.57988117 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -208.927659496601 Nuclear energy 161.27557595 Kinetic energy 208.73807899 One electron energy -601.44010338 Two electron energy 231.23686794 Virial ratio 2.00090822 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.68727502 Dipole moment /Debye 0.00000000 0.00000000 1.74676444 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -208.689889447948 Nuclear energy 161.27557595 Kinetic energy 209.11782206 One electron energy -600.73576627 Two electron energy 230.77030087 Virial ratio 1.99795363 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.34372259 Dipole moment /Debye 0.00000000 0.00000000 0.87359847 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -208.579881174646 Nuclear energy 161.27557595 Kinetic energy 209.05117268 One electron energy -600.49538862 Two electron energy 230.63993149 Virial ratio 1.99774557 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 1.29871691 Dipole moment /Debye 0.00000000 0.00000000 3.30079292 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> 0.687275016739 au = 1.746764437044 Debye !MCSCF expec <2.1|DMZ|2.1> 0.343722593234 au = 0.873598468513 Debye !MCSCF expec <3.1|DMZ|3.1> 1.298716909813 au = 3.300792923642 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> -0.189714106948 au = -0.482173579936 Debye !MCSCF trans <1.1|DMZ|3.1> -1.805950759618 au = -4.589968331629 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61076 5 1 s 0.99934 2.1 2.00000 -11.23979 1 1 s 1.00041 3.1 2.00000 -11.20597 3 1 s 1.00060 4.1 2.00000 -1.29728 1 2 s 0.47485 3 4 s -0.42698 5 2 s 0.70282 5.1 2.00000 -1.04390 1 1 pz -0.28771 3 2 s 0.72653 5 2 s -0.41060 6 1 s -0.30112 6.1 2.00000 -0.79587 1 2 s 0.41041 3 2 s -0.40590 3 1 pz 0.32378 5 1 pz -0.47534 6 1 s -0.52927 9 1 s -0.34891 7.1 2.00000 -0.73525 1 2 s 0.39476 1 1 py 0.51603 3 1 py 0.30829 5 1 pz 0.26842 7 1 s 0.63968 7 3 s -0.28665 8.1 2.00000 -0.59501 1 1 pz -0.43496 3 1 pz 0.58010 5 1 pz 0.42720 6 1 s 0.41979 9 1 s -0.54161 9.1 2.00000 -0.52761 1 1 pz -0.39440 3 1 py 0.79656 7 1 s -0.41723 9 1 s 0.37192 1.2 1.94747 -0.55182 1 1 px 0.45608 3 1 px 0.29594 5 1 px 0.61651 2.2 1.61834 -0.30308 3 1 px 0.69741 5 1 px -0.50169 3.2 0.54327 0.11776 1 1 px 0.84370 1 4 px 0.25351 3 1 px -0.32992 5 1 px -0.44285 1.3 2.00000 -11.23981 1 1 s 1.00070 2.3 2.00000 -11.20496 3 1 s 1.00019 3.3 2.00000 -0.97699 1 2 s 0.77902 3 2 s 0.40401 5 1 py 0.30661 7 1 s 0.31154 7 3 s -0.26662 4.3 2.00000 -0.76954 1 4 s 0.39866 1 1 pz 0.47256 3 2 s -0.57378 3 1 py -0.26157 5 1 py 0.40073 9 1 s -0.45149 9 3 s 0.33123 5.3 2.00000 -0.58159 1 1 py 0.66775 5 1 py -0.47598 7 1 s 0.69961 7 3 s -0.44568 6.3 2.00000 -0.54888 1 1 pz -0.50348 3 4 s -0.30005 3 5 s -0.32841 3 1 pz 0.64701 9 1 s -0.66610 9 3 s 0.35505 1.4 1.53265 -0.24134 1 1 px 0.76641 3 1 px 0.43745 2.4 0.35827 0.19456 1 1 px -0.54883 1 4 px -0.27229 3 1 px 0.86663 3 3 px 0.33882 3 4 px 0.46647 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 ============================= 220 20 0.96621926 -0.03365165 -0.06338984 2ba 20 -0.02269721 -0.47746642 -0.40982599 2ab 20 0.02269721 0.47746642 0.40982599 220 ab 0.01485821 0.39440715 -0.38868221 220 ba -0.01485821 -0.39440715 0.38868221 222 00 -0.14412196 0.20740587 -0.38415215 220 02 -0.07067223 -0.16149671 0.19245378 a2b 20 0.02069912 0.05491794 -0.16715527 b2a 20 -0.02069912 -0.05491794 0.16715527 2aa bb 0.01538040 0.16004230 0.08688418 2bb aa 0.01538040 0.16004230 0.08688418 200 22 -0.08286380 0.14394538 -0.08636801 2ba ab -0.07164468 -0.12526596 -0.10068633 2ab ba -0.07164468 -0.12526596 -0.10068633 202 20 -0.05192666 -0.11998275 0.05547565 202 ab 0.00369101 -0.03085393 0.09384540 202 ba -0.00369101 0.03085393 -0.09384540 ab2 20 -0.01438429 0.09090737 0.06577645 ba2 20 0.01438429 -0.09090737 -0.06577645 022 20 -0.03801382 0.01824882 0.08978434 2ba 02 0.00135801 0.05570667 0.06726733 2ab 02 -0.00135801 -0.05570667 -0.06726733 b2a ba -0.00414135 -0.00457370 0.06462946 a2b ab -0.00414135 -0.00457370 0.06462946 2ba ba 0.05626428 -0.03477634 0.01380215 2ab ab 0.05626428 -0.03477634 0.01380215 ab0 22 0.03005330 -0.03137943 0.05222492 ba0 22 -0.03005330 0.03137943 -0.05222492 b2b aa 0.04311950 0.04400294 -0.05140149 a2a bb 0.04311950 0.04400294 -0.05140149 Energy: -208.92765950 -208.68988945 -208.57988117 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 45.81 8.23 37.45 0.01 REAL TIME * 53.38 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 59 102 51 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.41 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.70D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -17.84346724 Zeroth-order total energy: -108.27682804 First-order energy: -100.65083146 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04554935 -0.01366481 -208.94132430 -0.01366481 -0.75571480 0.46D-01 0.16D+00 5.04 2 1 1 1.20750484 -0.81460188 -209.74226137 -0.80093707 0.00150432 0.55D-04 0.84D-04 5.46 3 1 1 1.20547580 -0.81429993 -209.74195943 0.00030195 -0.00020738 0.34D-06 0.91D-07 5.89 4 1 1 1.20554067 -0.81432020 -209.74197970 -0.00002027 0.00000513 0.55D-09 0.12D-08 6.32 5 1 1 1.20553837 -0.81431951 -209.74197901 0.00000069 -0.00000060 0.10D-10 0.21D-11 6.75 6 1 1 1.20553850 -0.81431955 -209.74197905 -0.00000004 0.00000002 0.22D-13 0.59D-13 7.17 Energies without level shift correction: 6 1 1 1.20553850 -0.75265800 -209.68031750 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00188999 0.00085323 Space S -0.10672058 0.04416409 Space P -0.64404744 0.16052118 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.4% S 2.2% 1.3% P 0.3% 19.1% 5.2% Initialization: 69.2% Other: 2.4% Total CPU: 7.2 seconds ===================================== gnormi= 1.00085323 gnorms= 0.04416409 gnormp= 0.16052118 gnorm= 1.20553850 ecorri= -0.00188999 ecorrs= -0.10672058 ecorrp= -0.64404744 ecorr= -0.81431955 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9662193 222222222222200 -0.1441218 2222222/\2222/\ 0.1279089 222222200222222 -0.0828637 222222/2/2222\\ 0.0746852 222222220222202 -0.0706721 222222202222220 -0.0519267 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 0.00085323 -0.00188999 0.81022991 Singles 0.04416409 -0.10672058 -0.23092733 Pairs 0.16052118 -0.64404744 -1.39362213 Total 1.20553850 -0.75265800 -0.81431955 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92765950 Nuclear energy 161.27557595 Kinetic energy 209.18605229 One electron energy -600.88617595 Two electron energy 229.86862095 Virial quotient -1.00265757 Correlation energy -0.81431955 !RSPT2 STATE 1.1 Energy -209.741979048209 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.69799617 Dipole moment /Debye 0.00000000 0.00000000 1.77401312 !RSPT expec <1.1|H|1.1> -209.617774361272 Correlation energy -0.83196003 !RSPT3 STATE 1.1 Energy -209.759619530683 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 68.06 22.25 8.23 37.45 0.01 REAL TIME * 76.88 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: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.68988945 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -17.40967517 Zeroth-order total energy: -107.84303597 First-order energy: -100.84685348 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.06084194 -0.01825258 -208.70814203 -0.01825258 -0.76883190 0.61D-01 0.17D+00 0.25 2 1 2 1.22985432 -0.83738141 -209.52727086 -0.81912883 0.00077885 0.95D-04 0.94D-04 0.67 3 1 2 1.22943432 -0.83757643 -209.52746588 -0.00019501 -0.00016237 0.13D-05 0.29D-06 1.10 4 1 2 1.22954927 -0.83761225 -209.52750170 -0.00003582 0.00000233 0.12D-07 0.70D-08 1.53 5 1 2 1.22954944 -0.83761232 -209.52750176 -0.00000007 -0.00000092 0.34D-09 0.52D-10 1.96 Energies without level shift correction: 5 1 2 1.22954944 -0.76874748 -209.45863693 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00174675 0.00092430 Space S -0.11130916 0.06008031 Space P -0.65569157 0.16854484 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 5.1% 3.6% P 1.0% 56.6% 16.3% Initialization: 6.6% Other: 7.1% Total CPU: 2.0 seconds ===================================== gnormi= 1.00092430 gnorms= 0.06008031 gnormp= 0.16854484 gnorm= 1.22954944 ecorri= -0.00174675 ecorrs= -0.11130916 ecorrp= -0.65569157 ecorr= -0.83761232 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6752397 2222222202222/\ 0.5577760 2222222//2222\\ 0.2772009 222222222222200 0.2074056 222222220222202 -0.1614970 222222200222222 0.1439455 222222/\2222220 0.1285627 222222202222220 -0.1199826 2222222/\2222/\ 0.0904891 2222222/\222202 -0.0787812 222222/2\222220 0.0776651 222222/2/2222\\ 0.0762158 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00092430 -0.00174675 0.83380587 Singles 0.06008031 -0.11130917 -0.24256060 Pairs 0.16854484 -0.65569157 -1.42885758 Total 1.22954944 -0.76874750 -0.83761232 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.68988945 Nuclear energy 161.27557595 Kinetic energy 209.59713284 One electron energy -600.31652083 Two electron energy 229.51344311 Virial quotient -0.99966779 Correlation energy -0.83761232 !RSPT2 STATE 2.1 Energy -209.527501763547 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.43244497 Dipole moment /Debye 0.00000000 0.00000000 1.09909348 !RSPT expec <2.1|H|2.1> -209.370352740105 Correlation energy -0.83666357 !RSPT3 STATE 2.1 Energy -209.526553021883 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 85.06 17.00 22.25 8.23 37.45 0.01 REAL TIME * 94.69 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -208.57988117 2 -208.68988945 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -17.50413018 Zeroth-order total energy: -107.93749097 First-order energy: -100.64239020 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 3 1.11332190 -0.03399657 -208.61387774 -0.03399657 -0.81414942 0.11D+00 0.17D+00 0.29 2 1 3 1.28362111 -0.90013565 -209.48001682 -0.86613908 0.00140740 0.43D-03 0.19D-03 0.71 3 1 3 1.28479763 -0.90119908 -209.48108025 -0.00106343 -0.00044365 0.16D-04 0.19D-05 1.15 4 1 3 1.28495257 -0.90125263 -209.48113381 -0.00005355 0.00002009 0.28D-06 0.67D-07 1.58 5 1 3 1.28497763 -0.90126032 -209.48114149 -0.00000768 -0.00000572 0.16D-07 0.23D-08 2.01 6 1 3 1.28497739 -0.90126025 -209.48114142 0.00000007 0.00000054 0.50D-09 0.84D-10 2.44 Energies without level shift correction: 6 1 3 1.28497739 -0.81576703 -209.39564821 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00246240 0.00134875 Space S -0.15375190 0.11289356 Space P -0.65955273 0.17073508 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.9% S 6.6% 4.1% P 0.8% 56.1% 14.8% Initialization: 4.9% Other: 7.8% Total CPU: 2.4 seconds ===================================== gnormi= 1.00134875 gnorms= 0.11289356 gnormp= 0.17073508 gnorm= 1.28497739 ecorri= -0.00246240 ecorrs= -0.15375190 ecorrp= -0.65955273 ecorr= -0.90126025 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.5795814 2222222202222/\ -0.5496796 222222222222200 -0.3841522 222222/2\222220 -0.2363933 222222220222202 0.1924538 2222222//2222\\ 0.1504880 2222222022222/\ 0.1327174 2222222/\2222/\ 0.1144885 2222222/\222202 -0.0951304 222222/\2222220 0.0930219 222222022222220 0.0897842 222222/2/2222\\ -0.0890298 222222200222222 -0.0863681 222222/2\2222/\ 0.0778574 222222/\0222222 0.0738571 222222220222220 -0.0633899 222222202222220 0.0554760 222222/\2222202 -0.0519369 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2222222202222\0 4.4 -0.1105420 2222222\0222220 5.2 -0.0608228 2222222202222\0 7.4 0.0554515 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00134875 -0.00246240 0.89581912 Singles 0.11289356 -0.15375179 -0.33973039 Pairs 0.17073508 -0.65955265 -1.45734897 Total 1.28497739 -0.81576684 -0.90126025 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.57988117 Nuclear energy 161.27557595 Kinetic energy 209.49778136 One electron energy -599.85047809 Two electron energy 229.09376072 Virial quotient -0.99992057 Correlation energy -0.90126025 !RSPT2 STATE 3.1 Energy -209.481141421157 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.26546527 Dipole moment /Debye 0.00000000 0.00000000 3.21628122 !RSPT expec <3.1|H|3.1> -209.262571221193 Correlation energy -0.87724107 !RSPT3 STATE 3.1 Energy -209.457122244904 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 102.57 17.51 17.00 22.25 8.23 37.45 0.01 REAL TIME * 113.04 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.35D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.70D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -11.40747726 Zeroth-order total energy: -101.84083805 First-order energy: -107.08682144 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04382985 -0.01314896 -208.94080845 -0.01314896 -0.75314588 0.44D-01 0.16D+00 0.21 2 1 1 1.20522076 -0.81146445 -209.73912395 -0.79831550 0.00143810 0.45D-04 0.79D-04 0.64 3 1 1 1.20324776 -0.81116407 -209.73882357 0.00030038 -0.00019871 0.30D-06 0.81D-07 1.06 4 1 1 1.20330723 -0.81118266 -209.73884216 -0.00001858 0.00000474 0.44D-09 0.11D-08 1.49 5 1 1 1.20330518 -0.81118204 -209.73884154 0.00000061 -0.00000056 0.84D-11 0.17D-11 1.92 6 1 1 1.20330530 -0.81118208 -209.73884158 -0.00000004 0.00000002 0.17D-13 0.49D-13 2.34 Energies without level shift correction: 6 1 1 1.20330530 -0.75019049 -209.67784999 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00185946 0.00082355 Space S -0.10513809 0.04257797 Space P -0.64319295 0.15990378 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.8% 3.4% P 0.9% 59.0% 16.7% Initialization: 5.6% Other: 6.4% Total CPU: 2.3 seconds ===================================== gnormi= 1.00082355 gnorms= 0.04257797 gnormp= 0.15990378 gnorm= 1.20330530 ecorri= -0.00185946 ecorrs= -0.10513809 ecorrp= -0.64319295 ecorr= -0.81118208 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9662193 222222222222200 -0.1441218 2222222/\2222/\ 0.1279089 222222200222222 -0.0828637 222222/2/2222\\ 0.0746852 222222220222202 -0.0706721 222222202222220 -0.0519267 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 0.00082355 -0.00185946 0.80716081 Singles 0.04257797 -0.10513809 -0.22737194 Pairs 0.15990378 -0.64319295 -1.39097096 Total 1.20330530 -0.75019049 -0.81118208 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.92765950 Nuclear energy 161.27557595 Kinetic energy 209.19461455 One electron energy -600.92252430 Two electron energy 229.90810678 Virial quotient -1.00260153 Correlation energy -0.81118208 !RSPT2 STATE 1.1 Energy -209.738841576434 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.69658387 Dipole moment /Debye 0.00000000 0.00000000 1.77042362 !RSPT expec <1.1|H|1.1> -209.618955155040 Correlation energy -0.83183973 !RSPT3 STATE 1.1 Energy -209.759499221822 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 119.96 17.39 17.51 17.00 22.25 8.23 37.45 0.01 REAL TIME * 131.29 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: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -208.68988945 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -11.33905160 Zeroth-order total energy: -101.77241240 First-order energy: -106.91747705 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 1.04415656 -0.01324697 -208.70313642 -0.01324697 -0.75099183 0.44D-01 0.16D+00 0.25 2 1 2 1.20815586 -0.81312551 -209.50301496 -0.79987854 0.00070892 0.48D-04 0.57D-04 0.68 3 1 2 1.20767926 -0.81322116 -209.50311061 -0.00009565 -0.00010252 0.19D-06 0.12D-06 1.11 4 1 2 1.20776966 -0.81324882 -209.50313827 -0.00002766 0.00000166 0.90D-09 0.79D-09 1.54 5 1 2 1.20776871 -0.81324854 -209.50313798 0.00000028 -0.00000030 0.88D-11 0.37D-11 1.96 6 1 2 1.20776891 -0.81324860 -209.50313805 -0.00000006 0.00000001 0.46D-13 0.57D-13 2.39 Energies without level shift correction: 6 1 2 1.20776891 -0.75091792 -209.44080737 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00156074 0.00073058 Space S -0.10016427 0.04348161 Space P -0.64919291 0.16355673 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 7.1% 3.3% P 1.3% 56.9% 17.6% Initialization: 5.0% Other: 5.9% Total CPU: 2.4 seconds ===================================== gnormi= 1.00073058 gnorms= 0.04348161 gnormp= 0.16355673 gnorm= 1.20776891 ecorri= -0.00156074 ecorrs= -0.10016427 ecorrp= -0.64919291 ecorr= -0.81324860 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6752397 2222222202222/\ 0.5577760 2222222//2222\\ 0.2772009 222222222222200 0.2074056 222222220222202 -0.1614970 222222200222222 0.1439455 222222/\2222220 0.1285627 222222202222220 -0.1199826 2222222/\2222/\ 0.0904891 2222222/\222202 -0.0787812 222222/2\222220 0.0776651 222222/2/2222\\ 0.0762158 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00073058 -0.00156074 0.80986801 Singles 0.04348161 -0.10016427 -0.21695700 Pairs 0.16355673 -0.64919291 -1.40615960 Total 1.20776891 -0.75091792 -0.81324860 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.68988945 Nuclear energy 161.27557595 Kinetic energy 209.60702739 One electron energy -600.38972773 Two electron energy 229.61101373 Virial quotient -0.99950436 Correlation energy -0.81324860 !RSPT2 STATE 2.1 Energy -209.503138045985 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.41747544 Dipole moment /Debye 0.00000000 0.00000000 1.06104723 !RSPT expec <2.1|H|2.1> -209.379996975297 Correlation energy -0.83349042 !RSPT3 STATE 2.1 Energy -209.523379863615 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 137.42 17.45 17.39 17.51 17.00 22.25 8.23 37.45 0.01 REAL TIME * 149.59 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 325 ( 113 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -208.57988117 2 -208.68988945 1 -208.92765950 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 351069 Number of doubly external configurations: 3008001 Total number of contracted configurations: 3359749 Total number of uncontracted configurations: 109445356 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.21D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.27557595 Core energy: -251.70893675 Zeroth-order valence energy: -11.45232462 Zeroth-order total energy: -101.88568542 First-order energy: -106.69419576 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 315097 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 3 1.06535971 -0.01960791 -208.59948909 -0.01960791 -0.78425336 0.65D-01 0.17D+00 0.28 2 1 3 1.22999172 -0.85462439 -209.43450556 -0.83501647 0.00107958 0.12D-03 0.91D-04 0.72 3 1 3 1.23021883 -0.85512055 -209.43500172 -0.00049616 -0.00021826 0.71D-06 0.40D-06 1.14 4 1 3 1.23035860 -0.85516418 -209.43504535 -0.00004363 0.00000625 0.70D-08 0.29D-08 1.58 5 1 3 1.23035700 -0.85516371 -209.43504488 0.00000047 -0.00000103 0.64D-10 0.41D-10 2.01 6 1 3 1.23035755 -0.85516387 -209.43504505 -0.00000017 0.00000005 0.96D-12 0.41D-12 2.43 Energies without level shift correction: 6 1 3 1.23035755 -0.78605661 -209.36593778 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00216861 0.00103357 Space S -0.13146391 0.06410434 Space P -0.65242409 0.16521964 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.9% S 7.4% 3.7% P 0.8% 57.2% 15.2% Initialization: 4.5% Other: 6.2% Total CPU: 2.4 seconds ===================================== gnormi= 1.00103357 gnorms= 0.06410434 gnormp= 0.16521964 gnorm= 1.23035755 ecorri= -0.00216861 ecorrs= -0.13146391 ecorrp= -0.65242409 ecorr= -0.85516387 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.5795814 2222222202222/\ -0.5496796 222222222222200 -0.3841522 222222/2\222220 -0.2363933 222222220222202 0.1924538 2222222//2222\\ 0.1504880 2222222022222/\ 0.1327174 2222222/\2222/\ 0.1144885 2222222/\222202 -0.0951304 222222/\2222220 0.0930219 222222022222220 0.0897842 222222/2/2222\\ -0.0890298 222222200222222 -0.0863681 222222/2\2222/\ 0.0778574 222222/\0222222 0.0738571 222222220222220 -0.0633899 222222202222220 0.0554760 222222/\2222202 -0.0519369 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00103357 -0.00216861 0.85044531 Singles 0.06410434 -0.13146390 -0.28604348 Pairs 0.16521964 -0.65242407 -1.41956570 Total 1.23035755 -0.78605658 -0.85516387 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -208.57988117 Nuclear energy 161.27557595 Kinetic energy 209.55345630 One electron energy -600.08630828 Two electron energy 229.37568728 Virial quotient -0.99943494 Correlation energy -0.85516387 !RSPT2 STATE 3.1 Energy -209.435045049117 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.24472749 Dipole moment /Debye 0.00000000 0.00000000 3.16357450 !RSPT expec <3.1|H|3.1> -209.286315152780 Correlation energy -0.86916636 !RSPT3 STATE 3.1 Energy -209.449047533609 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2310.61 500 700 610 900 950 970 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 * 154.97 17.55 17.45 17.39 17.51 17.00 22.25 8.23 37.45 0.01 REAL TIME * 167.97 SEC DISK USED * 7.54 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -209.449047533609 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -209.44904753 -209.52337986 -209.75949922 -209.45712224 -209.52655302 -209.75961953 -208.57988117 ********************************************************************************************************************************** Molpro calculation terminated