Working directory : /state/partition2/1196261/molpro.an0bLI4QO0/ Global scratch directory : /state/partition2/1196261/molpro.an0bLI4QO0/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196261/molpro.an0bLI4QO0/ id : irsamc Nodes nprocs compute-14-5.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 ***,pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1,2B1 calculation memory,2000,m file,2,pyrid_sa3cas8_avtz_b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 1.30150855 -2.31552865 C 0.00000000 -1.30150855 -2.31552865 C 0.00000000 2.49271907 0.03513416 C 0.00000000 -2.49271907 0.03513416 N 0.00000000 1.26228251 2.23104685 N 0.00000000 -1.26228251 2.23104685 H 0.00000000 4.52804172 0.19299731 H 0.00000000 -4.52804172 0.19299731 H 0.00000000 2.39011496 -4.03967703 H 0.00000000 -2.39011496 -4.03967703} BASIS=AVTZ INT {MULTI occ,10,3,8,3 closed,9,0,7,0 wf,42,1,0 wf,42,2,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3 wf,42,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0 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 * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1,2B1 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 21:30:15 ********************************************************************************************************************************** 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 pyrid_sa3cas8_avtz_b1.wfu assigned. Implementation=df Size= 20.40 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 = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = -1.70976750 -0.58148240 -0.68880014 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -1.68746110 _HOMO = 1.40000000 _EHOMO = -0.38243640 _LUMO = 2.40000000 _ELUMO = 0.09081893 _ENERGY(1:3) = -262.81547482 -262.65352094 -262.55249730 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 208.27029309 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIDAZINE/molpro.xml _PGROUP = C2v _TIME = 08:57:33 _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) = 11.60067395 11.60067395 11.60067395 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.82343742 -3.82343742 -3.82343742 _TRDMX(1:3) = -0.34463158 0.18381532 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.13385145 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.19 SEC DISK USED * 31.89 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 1.301508550 -2.315528650 2 C 6.00 0.000000000 -1.301508550 -2.315528650 3 C 6.00 0.000000000 2.492719070 0.035134160 4 C 6.00 0.000000000 -2.492719070 0.035134160 5 N 7.00 0.000000000 1.262282510 2.231046850 6 N 7.00 0.000000000 -1.262282510 2.231046850 7 H 1.00 0.000000000 4.528041720 0.192997310 8 H 1.00 0.000000000 -4.528041720 0.192997310 9 H 1.00 0.000000000 2.390114960 -4.039677030 10 H 1.00 0.000000000 -2.390114960 -4.039677030 Bond lengths in Bohr (Angstrom) 1- 2 2.603017100 1- 3 2.635260547 1- 9 2.039056535 2- 4 2.635260547 2-10 2.039056535 ( 1.377457329) ( 1.394519826) ( 1.079022250) ( 1.394519826) ( 1.079022250) 3-5 2.517142561 3-7 2.041435540 4-6 2.517142561 4-8 2.041435540 5-6 2.524565020 ( 1.332014480) ( 1.080281165) ( 1.332014480) ( 1.080281165) ( 1.335942276) Bond angles 1- 2- 4 116.87384774 1- 2-10 122.26781837 1- 3- 5 123.86291828 1- 3- 7 121.30892831 2-1-3 116.87384774 2-1-9 122.26781837 2-4-6 123.86291828 2-4-8 121.30892831 3- 1- 9 120.85833389 3- 5- 6 119.26323398 4- 2-10 120.85833389 4- 6- 5 119.26323398 5-3-7 114.82815341 6-4-8 114.82815341 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 122A1 + 62B1 + 122B2 + 62A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 3A1 + 0B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 11A1 + 3B1 + 11B2 + 3A2 ) NUCLEAR REPULSION ENERGY 208.27029309 Eigenvalues of metric 1 0.134E-04 0.163E-04 0.283E-04 0.588E-04 0.101E-03 0.153E-03 0.385E-03 0.423E-03 2 0.145E-02 0.282E-02 0.322E-02 0.470E-02 0.652E-02 0.990E-02 0.150E-01 0.156E-01 3 0.251E-05 0.331E-05 0.509E-05 0.814E-05 0.143E-04 0.163E-04 0.279E-04 0.412E-04 4 0.210E-03 0.104E-02 0.128E-02 0.164E-02 0.189E-02 0.277E-02 0.325E-02 0.479E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3366.453 MB (compressed) written to integral file ( 59.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 587928924. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31998802 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 705587392. AND WROTE 580324976. INTEGRALS IN 1670 RECORDS. CPU TIME: 11.14 SEC, REAL TIME: 14.95 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.54 SEC, REAL TIME: 8.58 SEC FILE SIZES: FILE 1: 3399.6 MBYTE, FILE 4: 7004.5 MBYTE, TOTAL: 10404.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2830.71 500 700 610 900 950 970 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 20.40 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.65 50.53 0.02 REAL TIME * 59.41 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 16 ( 9 0 7 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 320 (788 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 280 (780 determinants, 3136 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: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 4750 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 11 45 0 -262.67383102 -262.67383102 -0.00000000 0.00002584 0.00000001 0.00000002 0.57E-08 6.90 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.81E-08) Final energy: -262.67383102 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99935 2.1 2.00000 0.00000 3 1 s 1.00015 3.1 2.00000 0.00000 1 1 s 1.00049 4.1 2.00000 0.00000 3 2 s 0.34716 5 2 s 0.80597 5.1 2.00000 0.00000 1 2 s 0.77921 3 2 s 0.34930 5 2 s -0.29217 6.1 2.00000 0.00000 1 2 s -0.36211 3 2 s 0.58123 5 1 pz -0.26879 5 1 py 0.44543 7 1 s 0.35249 7.1 2.00000 0.00000 1 1 pz 0.39211 1 1 py -0.34298 3 1 py -0.47507 7 1 s -0.48484 9 1 s -0.47849 8.1 2.00000 0.00000 1 1 pz -0.48667 1 1 py -0.35267 3 1 pz 0.56687 5 1 pz -0.26379 5 1 py 0.43340 9 1 s 0.25229 9.1 2.00000 0.00000 1 1 py 0.72616 3 1 py -0.41884 7 1 s -0.50014 7 3 s 0.28608 9 1 s 0.47847 10.1 1.00000 0.00000 5 2 s 0.25634 5 1 pz 0.61657 5 1 py 0.60958 1.2 1.00000 0.00000 1 1 px 0.48383 3 1 px 0.44585 5 1 px 0.47043 2.2 1.00000 0.00000 1 1 px 0.55897 5 1 px -0.66745 3.2 1.00000 0.00000 1 1 px -0.44978 3 1 px 0.84436 5 1 px -0.38780 1.3 2.00000 0.00000 5 1 s 0.99895 2.3 2.00000 0.00000 3 1 s 1.00071 3.3 2.00000 0.00000 1 1 s 1.00020 4.3 2.00000 0.00000 3 2 s 0.66045 5 2 s 0.59562 7 3 s -0.41034 9 3 s 0.31616 5.3 2.00000 0.00000 1 2 s -0.59220 1 1 py -0.28606 3 2 s -0.26115 3 1 pz 0.46743 5 2 s 0.41088 9 1 s -0.34098 6.3 2.00000 0.00000 1 2 s -0.34507 3 2 s 0.30211 3 4 s 0.32375 3 1 py 0.51480 5 2 s -0.28584 7 1 s 0.68976 9 1 s -0.44068 7.3 2.00000 0.00000 1 4 s -0.30885 1 5 s -0.25729 1 1 pz 0.61266 3 1 py -0.43626 3 1 pz -0.33677 7 1 s -0.34989 9 1 s -0.62437 9 3 s 0.37122 8.3 1.00000 0.00000 1 5 s 0.36750 3 5 s -0.36037 3 1 pz -0.36554 5 2 s 0.46449 5 5 s 0.50775 5 1 pz 0.80873 9 3 s -0.34746 1.4 1.00000 0.00000 1 1 px 0.27474 3 1 px 0.67148 5 1 px 0.50498 2.4 1.00000 0.00000 1 1 px -0.60428 5 1 px 0.80381 3.4 1.00000 0.00000 1 1 px 0.87917 1 3 px 0.26425 3 1 px -0.74364 5 1 px 0.60048 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.91473581 2 200 2 220 -0.15852770 2 222 2 000 -0.14082030 2 220 2 ab0 -0.10492744 2 220 2 ba0 0.10492744 2 2ba 2 200 0.09578681 2 2ab 2 200 -0.09578681 2 2ba 2 ab0 0.09258208 2 2ab 2 ba0 0.09258208 2 2ab 2 ab0 -0.06923241 2 2ba 2 ba0 -0.06923241 2 ab0 2 2ba 0.06452730 2 ba0 2 2ab 0.06452730 2 b2a 2 a0b -0.05982732 2 a2b 2 b0a -0.05982732 Energy: -262.81547482 CI Coefficients of symmetry 2 ============================= 2 220 a 2b0 0.63444911 0.07233240 2 220 b 2a0 -0.63444911 -0.07233240 b 22a 2 200 0.09025831 -0.59467067 a 22b 2 200 -0.09025831 0.59467067 a 2b0 2 220 0.16042817 0.03417921 b 2a0 2 220 -0.16042817 -0.03417921 2 2ba b 2a0 0.01817430 0.13224831 2 2ab a 2b0 0.01817430 0.13224831 2 220 a b20 0.00964317 0.11112546 2 220 b a20 -0.00964317 -0.11112546 b 22a 2 ab0 0.03923357 -0.11092761 a 22b 2 ba0 0.03923357 -0.11092761 b 22b 2 aa0 -0.02016648 0.09425355 a 22a 2 bb0 -0.02016648 0.09425355 2 2aa b 2b0 0.03971996 -0.08905866 2 2bb a 2a0 0.03971996 -0.08905866 2 220 b 20a 0.03965603 0.07984880 2 220 a 20b -0.03965603 -0.07984880 b 22a 2 020 -0.00632050 0.07895734 a 22b 2 020 0.00632050 -0.07895734 2 222 b 0a0 0.07468019 0.00834559 2 222 a 0b0 -0.07468019 -0.00834559 b a22 2 200 0.00128863 -0.06858144 a b22 2 200 -0.00128863 0.06858144 a b20 2 220 -0.03135384 -0.06402868 b a20 2 220 0.03135384 0.06402868 b 22b 2 a0a -0.00973917 0.06348655 a 22a 2 b0b -0.00973917 0.06348655 2 2ba a 20b 0.06064697 0.01018259 2 2ab b 20a 0.06064697 0.01018259 2 220 a bab 0.05889657 0.04542711 2 220 b aba 0.05889657 0.04542711 2 b2b a 2a0 0.04309508 0.05826491 2 a2a b 2b0 0.04309508 0.05826491 2 2ba a 2b0 -0.05789426 -0.04318965 2 2ab b 2a0 -0.05789426 -0.04318965 b 2a0 2 2ba -0.00195802 0.05694622 a 2b0 2 2ab -0.00195802 0.05694622 2 222 a b00 -0.05572013 0.01169002 2 222 b a00 0.05572013 -0.01169002 b 20a 2 220 -0.00870812 0.05189814 a 20b 2 220 0.00870812 -0.05189814 2 2ab b a20 -0.05170346 0.01236530 2 2ba a b20 -0.05170346 0.01236530 Energy: -262.65352094 -262.55249730 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.815474819832 Nuclear energy 208.27029309 Kinetic energy 262.57737673 One electron energy -767.62029822 Two electron energy 296.53453032 Virial ratio 2.00090677 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70976752 Dipole moment /Debye 0.00000000 0.00000000 -4.34551092 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.653520936575 Nuclear energy 208.27029309 Kinetic energy 262.47951489 One electron energy -767.63210733 Two electron energy 296.70829331 Virial ratio 2.00066293 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.58148243 Dipole moment /Debye 0.00000000 0.00000000 -1.47788412 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -262.552497298514 Nuclear energy 208.27029309 Kinetic energy 262.75230737 One electron energy -767.33978484 Two electron energy 296.51699446 Virial ratio 1.99923955 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.68880016 Dipole moment /Debye 0.00000000 0.00000000 -1.75064072 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> -1.709767515380 au = -4.345510921739 Debye !MCSCF expec <1.2|DMZ|1.2> -0.581482432908 au = -1.477884121829 Debye !MCSCF expec <2.2|DMZ|2.2> -0.688800164756 au = -1.750640722740 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.344631580615 au = -0.875908732660 Debye !MCSCF trans <1.1|DMX|2.2> 0.183815317761 au = 0.467181335316 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62682 5 1 s 0.99935 2.1 2.00000 -11.26629 3 1 s 1.00015 3.1 2.00000 -11.24174 1 1 s 1.00049 4.1 2.00000 -1.35225 3 2 s 0.34716 5 2 s 0.80597 5.1 2.00000 -1.09697 1 2 s 0.77921 3 2 s 0.34930 5 2 s -0.29217 6.1 2.00000 -0.88431 1 2 s -0.36211 3 2 s 0.58123 5 1 pz -0.26879 5 1 py 0.44543 7 1 s 0.35249 7.1 2.00000 -0.70913 1 1 pz 0.39211 1 1 py -0.34298 3 1 py -0.47507 7 1 s -0.48484 9 1 s -0.47849 8.1 2.00000 -0.68932 1 1 pz -0.48667 1 1 py -0.35267 3 1 pz 0.56687 5 1 pz -0.26379 5 1 py 0.43340 9 1 s 0.25229 9.1 2.00000 -0.55661 1 1 py 0.72616 3 1 py -0.41884 7 1 s -0.50014 7 3 s 0.28608 9 1 s 0.47847 10.1 1.68512 -0.45122 5 2 s 0.25634 5 1 pz 0.61657 5 1 py 0.60958 1.2 1.93908 -0.58271 1 1 px 0.26163 3 1 px 0.40203 5 1 px 0.67365 2.2 1.88569 -0.39528 1 1 px 0.69280 5 1 px -0.46247 3.2 0.39725 0.07627 1 1 px -0.44769 3 1 px 0.84593 5 1 px -0.38666 1.3 2.00000 -15.62607 5 1 s 0.99895 2.3 2.00000 -11.26631 3 1 s 1.00071 3.3 2.00000 -11.24044 1 1 s 1.00020 4.3 2.00000 -1.11566 3 2 s 0.66045 5 2 s 0.59562 7 3 s -0.41034 9 3 s 0.31616 5.3 2.00000 -0.88757 1 2 s -0.59220 1 1 py -0.28606 3 2 s -0.26115 3 1 pz 0.46743 5 2 s 0.41088 9 1 s -0.34098 6.3 2.00000 -0.65435 1 2 s -0.34507 3 2 s 0.30211 3 4 s 0.32375 3 1 py 0.51480 5 2 s -0.28584 7 1 s 0.68976 9 1 s -0.44068 7.3 2.00000 -0.58004 1 4 s -0.30885 1 5 s -0.25729 1 1 pz 0.61266 3 1 py -0.43626 3 1 pz -0.33677 7 1 s -0.34989 9 1 s -0.62437 9 3 s 0.37122 8.3 1.64516 -0.35576 1 5 s 0.36750 3 5 s -0.36037 3 1 pz -0.36554 5 2 s 0.46449 5 5 s 0.50775 5 1 pz 0.80873 9 3 s -0.34746 1.4 1.88067 -0.38360 1 1 px 0.26690 3 1 px 0.66811 5 1 px 0.51550 2.4 0.49574 0.02189 1 1 px -0.65597 5 1 px 0.76236 3.4 0.07128 0.34591 1 1 px 0.84382 1 3 px 0.26031 3 1 px -0.75688 5 1 px 0.64401 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 ============================= 2 220 2 200 0.91182866 2 222 2 000 -0.14082029 2 200 2 220 -0.13620814 2 220 2 ab0 -0.11619765 2 220 2 ba0 0.11619765 2 2ba 2 200 0.08354261 2 2ab 2 200 -0.08354261 2 2ab 2 ba0 0.08072607 2 2ba 2 ab0 0.08072607 2 020 2 220 -0.06710315 2 2ab 2 ab0 -0.06483515 2 2ba 2 ba0 -0.06483515 2 a2b 2 b0a -0.05463217 2 b2a 2 a0b -0.05463217 2 b2a 2 200 -0.05434874 2 a2b 2 200 0.05434874 Energy: -262.81547482 CI Coefficients of symmetry 2 ============================= 2 220 a 2b0 0.63533416 0.07518724 2 220 b 2a0 -0.63533416 -0.07518724 b 22a 2 200 0.09101813 -0.59644052 a 22b 2 200 -0.09101813 0.59644052 a 2b0 2 220 0.13843139 0.00397151 b 2a0 2 220 -0.13843139 -0.00397151 2 2ba b 2a0 0.01990430 0.11066159 2 2ab a 2b0 0.01990430 0.11066159 2 220 a b20 0.01311940 0.10773054 2 220 b a20 -0.01311940 -0.10773054 b 22a 2 ab0 0.03736683 -0.10005570 a 22b 2 ba0 0.03736683 -0.10005570 b 22b 2 aa0 -0.01960185 0.09062401 a 22a 2 bb0 -0.01960185 0.09062401 2 b2b a 2a0 0.02694882 0.08432817 2 a2a b 2b0 0.02694882 0.08432817 a b20 2 220 -0.08148680 -0.07244104 b a20 2 220 0.08148680 0.07244104 2 a2b a 2b0 -0.00371204 -0.07839182 2 b2a b 2a0 -0.00371204 -0.07839182 b 22a 2 020 -0.00655287 0.07660907 a 22b 2 020 0.00655287 -0.07660907 2 220 b 20a 0.00513363 0.07656181 2 220 a 20b -0.00513363 -0.07656181 2 2ab b 2a0 -0.07369404 -0.04905477 2 2ba a 2b0 -0.07369404 -0.04905477 2 222 a 0b0 -0.07354299 -0.00873457 2 222 b 0a0 0.07354299 0.00873457 b a22 2 200 -0.00384060 -0.07184039 a b22 2 200 0.00384060 0.07184039 b 22b 2 a0a -0.01087404 0.06879899 a 22a 2 b0b -0.01087404 0.06879899 b 2a0 2 2ba -0.00213964 0.06596842 a 2b0 2 2ab -0.00213964 0.06596842 2 2ba a 20b 0.06505166 0.00813808 2 2ab b 20a 0.06505166 0.00813808 b 20a 2 220 -0.00518910 0.06474222 a 20b 2 220 0.00518910 -0.06474222 2 2aa b 2b0 0.05378974 -0.06160682 2 2bb a 2a0 0.05378974 -0.06160682 2 220 a bab 0.05884550 0.05061953 2 220 b aba 0.05884550 0.05061953 2 222 a b00 -0.05669197 0.01158037 2 222 b a00 0.05669197 -0.01158037 2 2ba a b20 -0.05205072 0.00605674 2 2ab b a20 -0.05205072 0.00605674 Energy: -262.65352094 -262.55249730 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 63.00 12.35 50.53 0.02 REAL TIME * 72.81 SEC DISK USED * 9.71 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.78 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81547482 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -21.52213498 Zeroth-order total energy: -134.75884679 First-order energy: -128.05662803 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.30 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06777018 -0.02033105 -262.83580587 -0.02033105 -0.87714238 0.68D-01 0.17D+00 9.90 2 1 1 1.23893677 -0.94918926 -263.76466408 -0.92885820 0.00104584 0.25D-03 0.14D-03 31.49 3 1 1 1.23829228 -0.94983160 -263.76530642 -0.00064234 -0.00060690 0.30D-05 0.47D-06 53.49 4 1 1 1.23841455 -0.94987437 -263.76534919 -0.00004277 0.00001247 0.54D-07 0.78D-08 77.60 5 1 1 1.23841289 -0.94987396 -263.76534878 0.00000041 -0.00000494 0.12D-08 0.11D-09 101.86 6 1 1 1.23841355 -0.94987416 -263.76534898 -0.00000020 0.00000023 0.35D-10 0.29D-11 126.16 Energies without level shift correction: 6 1 1 1.23841355 -0.87835009 -263.69382491 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00427440 0.00194449 Space S -0.16522389 0.06668125 Space P -0.70885181 0.16978781 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.0% 4.6% P 0.1% 80.5% 0.7% Initialization: 5.8% Other: 0.9% Total CPU: 126.2 seconds ===================================== gnormi= 1.00194449 gnorms= 0.06668125 gnormp= 0.16978781 gnorm= 1.23841355 ecorri= -0.00427440 ecorrs= -0.16522389 ecorrp= -0.70885181 ecorr= -0.94987416 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9118287 222222222022222/\0 -0.1643280 22222222/\22222/\0 -0.1455611 222222222222222000 -0.1408207 222222220022222220 -0.1362084 22222222/\22222200 -0.1181471 2222222/\0222222/\ -0.0797993 2222222/2\22222200 0.0768604 2222222/2/22222\0\ 0.0731740 2222222/\022222220 -0.0695425 2222222/2\22222/\0 0.0678016 222222202022222220 -0.0671032 2222222/2\22222/0\ 0.0670172 2222222200222222/\ 0.0634170 2222222020222222/\ -0.0510826 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 0.00194449 -0.00427439 0.94062914 Singles 0.06668125 -0.16522383 -0.35735608 Pairs 0.16978781 -0.70885178 -1.53314722 Total 1.23841355 -0.87835000 -0.94987416 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81547482 Nuclear energy 208.27029309 Kinetic energy 263.10749583 One electron energy -767.19436238 Two electron energy 295.15872032 Virial quotient -1.00250032 Correlation energy -0.94987416 !RSPT2 STATE 1.1 Energy -263.765348976644 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.58725115 Dipole moment /Debye 0.00000000 0.00000000 -4.03412578 !RSPT expec <1.1|H|1.1> -263.596423000380 Correlation energy -0.96713674 !RSPT3 STATE 1.1 Energy -263.782611564422 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 509.02 446.02 12.35 50.53 0.02 REAL TIME * 524.12 SEC DISK USED * 9.71 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65352094 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -20.83025728 Zeroth-order total energy: -134.06696909 First-order energy: -128.58655184 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.08700144 -0.02610043 -262.67962137 -0.02610043 -0.90646703 0.87D-01 0.17D+00 3.29 2 1 1 1.26474139 -0.98986730 -263.64338824 -0.96376687 0.00164310 0.22D-03 0.13D-03 23.92 3 1 1 1.26395796 -0.99035436 -263.64387530 -0.00048706 -0.00051257 0.26D-05 0.36D-06 44.99 4 1 1 1.26404564 -0.99038464 -263.64390558 -0.00003028 0.00000989 0.27D-07 0.76D-08 68.04 5 1 1 1.26404633 -0.99038489 -263.64390583 -0.00000025 -0.00000324 0.80D-09 0.74D-10 91.28 6 1 1 1.26404671 -0.99038500 -263.64390594 -0.00000011 0.00000010 0.15D-10 0.22D-11 114.64 Energies without level shift correction: 6 1 1 1.26404671 -0.91117099 -263.56469193 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00848247 0.00616557 Space S -0.19190880 0.08543647 Space P -0.71077971 0.17244467 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.3% 4.9% P 0.1% 84.8% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 114.6 seconds ===================================== gnormi= 1.00616557 gnorms= 0.08543647 gnormp= 0.17244467 gnorm= 1.26404671 ecorri= -0.00848247 ecorrs= -0.19190880 ecorrp= -0.71077971 ecorr= -0.99038500 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2\0 0.8984982 222222/2\022222220 0.1957714 222222/22\22222200 -0.1287195 222222/\2022222220 -0.1152402 22222222222222/0\0 -0.1040054 22222222/\2222/20\ -0.1010166 22222222/\2222/\20 0.0943753 22222222/\2222/2\0 0.0935980 22222222//2222\2\0 0.0931664 22222222202222/\/\ 0.0858543 22222222222222/\00 -0.0801745 222222/\20222222/\ -0.0664245 22222222022222/2\0 -0.0601210 222222/2/0222222\\ 0.0573706 22222222202222//\\ -0.0551414 222222/22\22222/\0 -0.0551322 22222222//2222\20\ -0.0503800 2222222/2/2222/\\\ -0.0502640 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00616557 -0.00848247 0.97194513 Singles 0.08543647 -0.19190878 -0.41718533 Pairs 0.17244467 -0.71077970 -1.54514480 Total 1.26404671 -0.91117094 -0.99038500 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65352094 Nuclear energy 208.27029309 Kinetic energy 263.02489885 One electron energy -767.04518205 Two electron energy 295.13098303 Virial quotient -1.00235342 Correlation energy -0.99038500 !RSPT2 STATE 1.2 Energy -263.643905938034 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.65323157 Dipole moment /Debye 0.00000000 0.00000000 -1.66024030 !RSPT expec <1.2|H|1.2> -263.431704512463 Correlation energy -0.98366035 !RSPT3 STATE 1.2 Energy -263.637181290869 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 937.18 428.16 446.02 12.35 50.53 0.02 REAL TIME * 956.60 SEC DISK USED * 9.71 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.55249730 1 -262.65352094 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -20.73978546 Zeroth-order total energy: -133.97649727 First-order energy: -128.57600003 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.09209312 -0.02762794 -262.58012523 -0.02762794 -0.90672753 0.92D-01 0.17D+00 6.86 2 1 2 1.27217821 -0.99342273 -263.54592003 -0.96579480 0.00112468 0.45D-03 0.13D-03 27.76 3 1 2 1.27259161 -0.99448477 -263.54698207 -0.00106203 -0.00067941 0.15D-04 0.59D-06 48.86 4 1 2 1.27268575 -0.99452248 -263.54701978 -0.00003772 0.00001054 0.53D-06 0.27D-07 71.88 5 1 2 1.27271117 -0.99453041 -263.54702771 -0.00000793 -0.00000799 0.71D-07 0.77D-09 94.96 6 1 2 1.27271078 -0.99453031 -263.54702761 0.00000010 0.00000035 0.34D-08 0.11D-09 118.45 Energies without level shift correction: 6 1 2 1.27271078 -0.91271708 -263.46521438 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00786836 0.00746655 Space S -0.19321935 0.09131199 Space P -0.71162937 0.17393224 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 6.1% 4.7% P 0.1% 82.3% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 118.4 seconds ===================================== gnormi= 1.00746655 gnorms= 0.09131199 gnormp= 0.17393224 gnorm= 1.27271078 ecorri= -0.00786836 ecorrs= -0.19321935 ecorrp= -0.71162937 ecorr= -0.99453031 Reference coefficients greater than 0.0500000 ============================================= 222222/22\22222200 0.8434954 22222222/\2222/2\0 0.1597199 222222/22/22222\\0 0.1569647 22222222202222/\20 0.1523433 2222222/2/2222\2\0 0.1460645 222222/22/22222\0\ 0.1191634 222222/22\22222/\0 0.1094889 222222/22\22222020 -0.1083406 22222222202222/20\ -0.1082864 222222/2\0222222/\ 0.1078068 22222222//2222\2\0 -0.1066964 22222222202222/2\0 0.1063301 222222/\2022222220 -0.1024421 222222/\2222222200 0.1015966 222222/20\22222220 -0.0915634 22222222202222/\/\ 0.0815010 222222/22\222220/\ -0.0727607 2222222/2\2222/2\0 -0.0724520 222222/2\222222/\0 0.0656801 22222222//2222\20\ -0.0635276 22222222002222/22\ 0.0586973 2222222/2\2222/\20 0.0570698 222222/20\222222/\ 0.0547693 2222222/2/2222\20\ 0.0534557 2222222/2/2222\\20 -0.0527777 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00746655 -0.00786837 0.97738264 Singles 0.09131199 -0.19321907 -0.42107761 Pairs 0.17393224 -0.71162931 -1.55083534 Total 1.27271078 -0.91271675 -0.99453031 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55249730 Nuclear energy 208.27029309 Kinetic energy 263.36400800 One electron energy -766.86658716 Two electron energy 295.04926647 Virial quotient -1.00069493 Correlation energy -0.99453031 !RSPT2 STATE 2.2 Energy -263.547027609206 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.74245778 Dipole moment /Debye 0.00000000 0.00000000 -1.88701584 !RSPT expec <2.2|H|2.2> -263.326390252829 Correlation energy -0.98494177 !RSPT3 STATE 2.2 Energy -263.537439070043 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 1371.43 434.25 428.16 446.02 12.35 50.53 0.02 REAL TIME * 1395.15 SEC DISK USED * 9.71 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: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 224 conf 320 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 35586 conf 148302 CSFs N-2 el internal: 22187 conf 143486 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81547482 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 148302 Number of internal configurations: 12090 Number of singly external configurations: 12620970 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17481256 Total number of uncontracted configurations: 2247784914 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.47D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -14.16451743 Zeroth-order total energy: -127.40122923 First-order energy: -135.41424559 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.33 seconds. Energy denominators for pairs finished in 0 passes. Storage: 739346 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 1.06249172 -0.01874751 -262.83422233 -0.01874751 -0.87043012 0.62D-01 0.17D+00 3.48 2 1 1 1.23306799 -0.94110081 -263.75657563 -0.92235329 0.00072747 0.18D-03 0.12D-03 25.39 3 1 1 1.23243410 -0.94165681 -263.75713163 -0.00055600 -0.00053552 0.19D-05 0.33D-06 47.82 4 1 1 1.23254877 -0.94169570 -263.75717052 -0.00003889 0.00000559 0.21D-07 0.48D-08 72.32 5 1 1 1.23254723 -0.94169528 -263.75717010 0.00000041 -0.00000366 0.37D-09 0.44D-10 97.02 6 1 1 1.23254775 -0.94169544 -263.75717026 -0.00000015 0.00000007 0.72D-11 0.89D-12 122.20 Energies without level shift correction: 6 1 1 1.23254775 -0.87193111 -263.68740593 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00415016 0.00181999 Space S -0.16046530 0.06198036 Space P -0.70731565 0.16874740 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.4% S 6.2% 4.8% P 0.2% 85.0% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 122.2 seconds ===================================== gnormi= 1.00181999 gnorms= 0.06198036 gnormp= 0.16874740 gnorm= 1.23254775 ecorri= -0.00415016 ecorrs= -0.16046530 ecorrp= -0.70731565 ecorr= -0.94169544 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9118287 222222222022222/\0 -0.1643280 22222222/\22222/\0 -0.1455611 222222222222222000 -0.1408207 222222220022222220 -0.1362084 22222222/\22222200 -0.1181471 2222222/\0222222/\ -0.0797993 2222222/2\22222200 0.0768604 2222222/2/22222\0\ 0.0731740 2222222/\022222220 -0.0695425 2222222/2\22222/\0 0.0678016 222222202022222220 -0.0671032 2222222/2\22222/0\ 0.0670172 2222222200222222/\ 0.0634170 2222222020222222/\ -0.0510826 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 0.00181999 -0.00415016 0.93273093 Singles 0.06198036 -0.16046526 -0.34660863 Pairs 0.16874740 -0.70731563 -1.52781774 Total 1.23254775 -0.87193106 -0.94169544 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81547482 Nuclear energy 208.27029309 Kinetic energy 263.11268561 One electron energy -767.20438463 Two electron energy 295.17692128 Virial quotient -1.00244946 Correlation energy -0.94169544 !RSPT2 STATE 1.1 Energy -263.757170257799 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.60761590 Dipole moment /Debye 0.00000000 0.00000000 -4.08588443 !RSPT expec <1.1|H|1.1> -263.599763132926 Correlation energy -0.96667276 !RSPT3 STATE 1.1 Energy -263.782147583348 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 1820.83 449.40 434.25 428.16 446.02 12.35 50.53 0.02 REAL TIME * 1848.96 SEC DISK USED * 9.71 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65352094 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.17D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -13.70699646 Zeroth-order total energy: -126.94370827 First-order energy: -135.70981267 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07339227 -0.02201768 -262.67553862 -0.02201768 -0.88947538 0.73D-01 0.17D+00 3.48 2 1 1 1.24667593 -0.96678226 -263.62030319 -0.94476458 0.00136556 0.14D-03 0.10D-03 24.97 3 1 1 1.24576311 -0.96709006 -263.62061100 -0.00030780 -0.00041264 0.10D-05 0.21D-06 48.56 4 1 1 1.24584131 -0.96711599 -263.62063693 -0.00002593 0.00000584 0.58D-08 0.32D-08 72.36 5 1 1 1.24584039 -0.96711573 -263.62063667 0.00000026 -0.00000198 0.77D-10 0.15D-10 96.51 6 1 1 1.24584070 -0.96711583 -263.62063676 -0.00000009 0.00000004 0.71D-12 0.30D-12 120.42 Energies without level shift correction: 6 1 1 1.24584070 -0.89336362 -263.54688455 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00728023 0.00423789 Space S -0.18020879 0.07231433 Space P -0.70587460 0.16928848 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.1% 4.8% P 0.1% 85.1% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 120.4 seconds ===================================== gnormi= 1.00423789 gnorms= 0.07231433 gnormp= 0.16928848 gnorm= 1.24584070 ecorri= -0.00728023 ecorrs= -0.18020879 ecorrp= -0.70587460 ecorr= -0.96711583 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2\0 0.8984982 222222/2\022222220 0.1957714 222222/22\22222200 -0.1287195 222222/\2022222220 -0.1152402 22222222222222/0\0 -0.1040054 22222222/\2222/20\ -0.1010166 22222222/\2222/\20 0.0943753 22222222/\2222/2\0 0.0935980 22222222//2222\2\0 0.0931664 22222222202222/\/\ 0.0858543 22222222222222/\00 -0.0801745 222222/\20222222/\ -0.0664245 22222222022222/2\0 -0.0601210 222222/2/0222222\\ 0.0573706 22222222202222//\\ -0.0551414 222222/22\22222/\0 -0.0551322 22222222//2222\20\ -0.0503800 2222222/2/2222/\\\ -0.0502640 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00423789 -0.00728023 0.95135330 Singles 0.07231433 -0.18020878 -0.39017208 Pairs 0.16928848 -0.70587459 -1.52829704 Total 1.24584070 -0.89336360 -0.96711583 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65352094 Nuclear energy 208.27029309 Kinetic energy 263.02987237 One electron energy -767.10537281 Two electron energy 295.21444296 Virial quotient -1.00224600 Correlation energy -0.96711583 !RSPT2 STATE 1.2 Energy -263.620636762799 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63916548 Dipole moment /Debye 0.00000000 0.00000000 -1.62449021 !RSPT expec <1.2|H|1.2> -263.442346982701 Correlation energy -0.98275158 !RSPT3 STATE 1.2 Energy -263.636272515148 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 2261.45 440.62 449.40 434.25 428.16 446.02 12.35 50.53 0.02 REAL TIME * 2293.87 SEC DISK USED * 9.71 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 176 conf 280 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 33496 conf 144212 CSFs N-2 el internal: 18195 conf 142474 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 8 ( 1 3 1 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.55249730 1 -262.65352094 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 144212 Number of internal configurations: 11360 Number of singly external configurations: 12186664 Number of doubly external configurations: 4848196 Total number of contracted configurations: 17046220 Total number of uncontracted configurations: 2233812426 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50700489 Zeroth-order valence energy: -13.69233412 Zeroth-order total energy: -126.92904593 First-order energy: -135.62345137 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.34 seconds. Energy denominators for pairs finished in 0 passes. Storage: 723985 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 1.07401688 -0.02220506 -262.57470236 -0.02220506 -0.88653560 0.74D-01 0.17D+00 7.78 2 1 2 1.24788506 -0.96509678 -263.51759408 -0.94289171 0.00081226 0.20D-03 0.98D-04 31.40 3 1 2 1.24763514 -0.96569039 -263.51818768 -0.00059361 -0.00048365 0.17D-05 0.25D-06 55.66 4 1 2 1.24772346 -0.96572046 -263.51821776 -0.00003008 0.00000304 0.15D-07 0.37D-08 79.56 5 1 2 1.24772335 -0.96572046 -263.51821776 0.00000000 -0.00000289 0.24D-09 0.26D-10 103.46 Energies without level shift correction: 5 1 2 1.24772335 -0.89140345 -263.44390075 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00640313 0.00413288 Space S -0.17918831 0.07348657 Space P -0.70581201 0.17010390 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.8% S 5.8% 4.5% P 0.3% 81.2% 0.7% Initialization: 0.7% Other: 1.0% Total CPU: 103.5 seconds ===================================== gnormi= 1.00413288 gnorms= 0.07348657 gnormp= 0.17010390 gnorm= 1.24772335 ecorri= -0.00640313 ecorrs= -0.17918831 ecorrp= -0.70581201 ecorr= -0.96572046 Reference coefficients greater than 0.0500000 ============================================= 222222/22\22222200 0.8434954 22222222/\2222/2\0 0.1597199 222222/22/22222\\0 0.1569647 22222222202222/\20 0.1523433 2222222/2/2222\2\0 0.1460645 222222/22/22222\0\ 0.1191634 222222/22\22222/\0 0.1094889 222222/22\22222020 -0.1083406 22222222202222/20\ -0.1082864 222222/2\0222222/\ 0.1078068 22222222//2222\2\0 -0.1066964 22222222202222/2\0 0.1063301 222222/\2022222220 -0.1024421 222222/\2222222200 0.1015966 222222/20\22222220 -0.0915634 22222222202222/\/\ 0.0815010 222222/22\222220/\ -0.0727607 2222222/2\2222/2\0 -0.0724520 222222/2\222222/\0 0.0656801 22222222//2222\20\ -0.0635276 22222222002222/22\ 0.0586973 2222222/2\2222/\20 0.0570698 222222/20\222222/\ 0.0547693 2222222/2/2222\20\ 0.0534557 2222222/2/2222\\20 -0.0527777 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00413288 -0.00640312 0.95184655 Singles 0.07348657 -0.17918833 -0.38825479 Pairs 0.17010390 -0.70581201 -1.52931223 Total 1.24772335 -0.89140346 -0.96572046 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55249730 Nuclear energy 208.27029309 Kinetic energy 263.36600144 One electron energy -766.92339103 Two electron energy 295.13488018 Virial quotient -1.00057796 Correlation energy -0.96572046 !RSPT2 STATE 2.2 Energy -263.518217758456 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 -0.72530977 Dipole moment /Debye 0.00000000 0.00000000 -1.84343281 !RSPT expec <2.2|H|2.2> -263.340204387940 Correlation energy -0.98284089 !RSPT3 STATE 2.2 Energy -263.535338188704 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2951.16 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.41 500 610 700 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 * 2678.45 417.00 440.62 449.40 434.25 428.16 446.02 12.35 50.53 0.02 REAL TIME * 2714.69 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.535338188704 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -263.53533819 -263.63627252 -263.78214758 -263.53743907 -263.63718129 -263.78261156 -262.55249730 ********************************************************************************************************************************** Molpro calculation terminated