Working directory : /state/partition1/1196233/molpro.6KfkDaDwAt/ Global scratch directory : /state/partition1/1196233/molpro.6KfkDaDwAt/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196233/molpro.6KfkDaDwAt/ 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 calculation memory,2000,m file,2,pyrid_sa2cas8_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 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} 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 * pyridazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 18:03:20 ********************************************************************************************************************************** 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_sa2cas8_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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -1.72624047 -0.54364803 _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(1:2) = -262.81847355 -262.66085784 _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(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 12.00368548 12.00368548 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.82343742 -3.82343742 _TRDMX = -0.32562851 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 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 * 0.13 0.01 REAL TIME * 0.17 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: 10.98 SEC, REAL TIME: 14.58 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.36 SEC, REAL TIME: 8.31 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 * 49.63 49.50 0.01 REAL TIME * 57.96 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: 1 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2402 ( 16 closed/active, 1806 closed/virtual, 0 active/active, 580 active/virtual ) Total number of variables: 3970 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 13 41 0 -262.73966569 -262.73966569 -0.00000000 0.00002405 0.00000001 0.00000002 0.20E-07 6.74 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -262.73966569 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 1.00035 3.1 2.00000 0.00000 1 1 s 1.00065 4.1 2.00000 0.00000 3 2 s 0.37093 5 2 s 0.77189 5.1 2.00000 0.00000 1 2 s 0.79301 3 2 s 0.32198 5 2 s -0.28736 6.1 2.00000 0.00000 1 2 s -0.32339 1 1 py 0.25507 3 2 s 0.59041 5 1 py 0.49002 7 1 s 0.38853 7.1 2.00000 0.00000 1 1 pz 0.62679 3 1 pz -0.32844 3 1 py -0.33734 7 1 s -0.29511 9 1 s -0.56133 9 3 s 0.25170 8.1 2.00000 0.00000 1 1 py -0.53101 3 1 pz 0.45281 3 1 py -0.26809 5 1 py 0.53821 7 1 s -0.31911 9.1 2.00000 0.00000 1 1 py 0.69212 3 1 py -0.46919 5 1 py 0.25361 7 1 s -0.56466 7 3 s 0.31292 9 1 s 0.43009 10.1 1.00000 0.00000 5 2 s 0.34288 5 1 pz 0.71588 5 1 py 0.40161 1.2 1.00000 0.00000 1 1 px 0.46027 3 1 px 0.46199 5 1 px 0.47719 2.2 1.00000 0.00000 1 1 px 0.57309 5 1 px -0.64976 3.2 1.00000 0.00000 1 1 px -0.52411 3 1 px 0.91175 5 1 px -0.48133 1.3 2.00000 0.00000 5 1 s 0.99895 2.3 2.00000 0.00000 3 1 s 1.00090 3.3 2.00000 0.00000 1 1 s 1.00032 4.3 2.00000 0.00000 3 2 s 0.66485 5 2 s 0.59334 7 3 s -0.40655 9 3 s 0.30153 5.3 2.00000 0.00000 1 2 s -0.58682 1 1 py -0.28249 3 2 s -0.25779 3 1 pz 0.46765 5 2 s 0.42287 9 1 s -0.33982 6.3 2.00000 0.00000 1 2 s -0.34786 3 2 s 0.30056 3 4 s 0.32050 3 1 py 0.52305 5 2 s -0.29058 7 1 s 0.69467 9 1 s -0.43057 7.3 2.00000 0.00000 1 4 s -0.31590 1 5 s -0.26526 1 1 pz 0.61261 3 1 py -0.43401 3 1 pz -0.33458 7 1 s -0.34047 9 1 s -0.63017 9 3 s 0.38220 8.3 1.00000 0.00000 1 5 s 0.36293 3 5 s -0.36435 3 1 pz -0.38536 5 2 s 0.43985 5 5 s 0.49844 5 1 pz 0.81128 9 3 s -0.35413 1.4 1.00000 0.00000 1 1 px 0.31085 3 1 px 0.68246 5 1 px 0.46170 2.4 1.00000 0.00000 1 1 px -0.61111 5 1 px 0.80269 3.4 1.00000 0.00000 1 1 px 0.85402 3 1 px -0.75193 5 1 px 0.67731 CI Coefficients of symmetry 1 ============================= 2 220 2 200 0.92752783 2 200 2 220 -0.16048243 2 222 2 000 -0.13448731 2 2ab 2 ba0 0.09996524 2 2ba 2 ab0 0.09996524 2 2ab 2 ab0 -0.07565461 2 2ba 2 ba0 -0.07565461 2 2ba 2 200 0.07435449 2 2ab 2 200 -0.07435449 2 ba0 2 2ab 0.06642102 2 ab0 2 2ba 0.06642102 2 a2b 2 b0a -0.06113513 2 b2a 2 a0b -0.06113513 Energy: -262.81847355 CI Coefficients of symmetry 2 ============================= 2 220 a 2b0 0.64115692 2 220 b 2a0 -0.64115692 b 2a0 2 220 -0.15569341 a 2b0 2 220 0.15569341 2 222 a 0b0 -0.07584854 2 222 b 0a0 0.07584854 2 2ba a 2b0 -0.06772586 2 2ab b 2a0 -0.06772586 2 220 a bab 0.06334298 2 220 b aba 0.06334298 a 22b 2 200 -0.05691428 b 22a 2 200 0.05691428 2 2ba a 20b 0.05526649 2 2ab b 20a 0.05526649 Energy: -262.66085784 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.818473549954 Nuclear energy 208.27029309 Kinetic energy 262.55065872 One electron energy -767.64138666 Two electron energy 296.55262003 Virial ratio 2.00102005 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72624050 Dipole moment /Debye 0.00000000 0.00000000 -4.38737833 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.660857839565 Nuclear energy 208.27029309 Kinetic energy 262.45033380 One electron energy -767.56435709 Two electron energy 296.63320617 Virial ratio 2.00080215 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.54364804 Dipole moment /Debye 0.00000000 0.00000000 -1.38172497 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> -1.726240498493 au = -4.387378326161 Debye !MCSCF expec <1.2|DMZ|1.2> -0.543648035220 au = -1.381724973354 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|1.2> -0.325628511741 au = -0.827610912871 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61552 5 1 s 0.99935 2.1 2.00000 -11.27980 3 1 s 1.00035 3.1 2.00000 -11.24237 1 1 s 1.00065 4.1 2.00000 -1.34399 3 2 s 0.37093 5 2 s 0.77189 5.1 2.00000 -1.09511 1 2 s 0.79301 3 2 s 0.32198 5 2 s -0.28736 6.1 2.00000 -0.87672 1 2 s -0.32339 1 1 py 0.25507 3 2 s 0.59041 5 1 py 0.49002 7 1 s 0.38853 7.1 2.00000 -0.70168 1 1 pz 0.62679 3 1 pz -0.32844 3 1 py -0.33734 7 1 s -0.29511 9 1 s -0.56133 9 3 s 0.25170 8.1 2.00000 -0.68566 1 1 py -0.53101 3 1 pz 0.45281 3 1 py -0.26809 5 1 py 0.53821 7 1 s -0.31911 9.1 2.00000 -0.54464 1 1 py 0.69212 3 1 py -0.46919 5 1 py 0.25361 7 1 s -0.56466 7 3 s 0.31292 9 1 s 0.43009 10.1 1.95997 -0.53645 5 2 s 0.34288 5 1 pz 0.71588 5 1 py 0.40161 1.2 1.95111 -0.57852 1 1 px 0.28246 3 1 px 0.42072 5 1 px 0.64712 2.2 1.88835 -0.39250 1 1 px 0.68330 5 1 px -0.48414 3.2 0.11390 0.14162 1 1 px -0.51797 3 1 px 0.91657 5 1 px -0.47795 1.3 2.00000 -15.61472 5 1 s 0.99895 2.3 2.00000 -11.27982 3 1 s 1.00090 3.3 2.00000 -11.24108 1 1 s 1.00032 4.3 2.00000 -1.11485 3 2 s 0.66485 5 2 s 0.59334 7 3 s -0.40655 9 3 s 0.30153 5.3 2.00000 -0.88997 1 2 s -0.58682 1 1 py -0.28249 3 2 s -0.25779 3 1 pz 0.46765 5 2 s 0.42287 9 1 s -0.33982 6.3 2.00000 -0.65904 1 2 s -0.34786 3 2 s 0.30056 3 4 s 0.32050 3 1 py 0.52305 5 2 s -0.29058 7 1 s 0.69467 9 1 s -0.43057 7.3 2.00000 -0.58343 1 4 s -0.31590 1 5 s -0.26526 1 1 pz 0.61261 3 1 py -0.43401 3 1 pz -0.33458 7 1 s -0.34047 9 1 s -0.63017 9 3 s 0.38220 8.3 1.53663 -0.33539 1 5 s 0.36293 3 5 s -0.36435 3 1 pz -0.38536 5 2 s 0.43985 5 5 s 0.49844 5 1 pz 0.81128 9 3 s -0.35413 1.4 1.90719 -0.38554 1 1 px 0.29208 3 1 px 0.67550 5 1 px 0.48849 2.4 0.58711 0.01155 1 1 px -0.66020 5 1 px 0.75470 3.4 0.05573 0.36356 1 1 px 0.82356 3 1 px -0.76108 5 1 px 0.71276 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 0.92421169 2 200 2 220 -0.14517182 2 222 2 000 -0.13448730 2 2ba 2 ab0 0.08860428 2 2ab 2 ba0 0.08860428 2 2ba 2 200 0.07208702 2 2ab 2 200 -0.07208702 2 2ab 2 ab0 -0.07001685 2 2ba 2 ba0 -0.07001685 2 220 2 ba0 0.06993566 2 220 2 ab0 -0.06993566 2 020 2 220 -0.05955517 2 b2a 2 a0b -0.05833461 2 a2b 2 b0a -0.05833461 2 ab0 2 2ba 0.05513974 2 ba0 2 2ab 0.05513974 Energy: -262.81847355 CI Coefficients of symmetry 2 ============================= 2 220 a 2b0 0.64111744 2 220 b 2a0 -0.64111744 a 2b0 2 220 0.13698116 b 2a0 2 220 -0.13698116 2 2ba a 2b0 -0.07794576 2 2ab b 2a0 -0.07794576 a b20 2 220 -0.07526986 b a20 2 220 0.07526986 2 222 a 0b0 -0.07393701 2 222 b 0a0 0.07393701 2 220 a bab 0.06170676 2 220 b aba 0.06170676 a 22b 2 200 -0.05877584 b 22a 2 200 0.05877584 2 2ba a 20b 0.05807688 2 2ab b 20a 0.05807688 Energy: -262.66085784 ********************************************************************************************************************************** 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 * 61.65 12.02 49.50 0.01 REAL TIME * 70.99 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: 4.67 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 -262.81847355 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= 0.52D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50719642 Zeroth-order valence energy: -21.50879909 Zeroth-order total energy: -134.74570243 First-order energy: -128.07277112 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.28 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 1.06718201 -0.02015460 -262.83862815 -0.02015460 -0.87471029 0.67D-01 0.17D+00 9.53 2 1 1 1.23775881 -0.94683521 -263.76530876 -0.92668060 0.00083865 0.18D-03 0.17D-03 30.64 3 1 1 1.23746300 -0.94760910 -263.76608265 -0.00077390 -0.00068447 0.29D-05 0.41D-06 52.28 4 1 1 1.23754897 -0.94764116 -263.76611471 -0.00003206 0.00000979 0.36D-07 0.98D-08 74.11 5 1 1 1.23755002 -0.94764156 -263.76611511 -0.00000040 -0.00000537 0.84D-09 0.89D-10 96.52 6 1 1 1.23755050 -0.94764170 -263.76611525 -0.00000014 0.00000015 0.21D-10 0.25D-11 119.03 Energies without level shift correction: 6 1 1 1.23755050 -0.87637655 -263.69485010 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00412983 0.00187596 Space S -0.16614167 0.06656896 Space P -0.70610504 0.16910558 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.3% 4.8% P 0.1% 79.8% 0.8% Initialization: 5.9% Other: 1.0% Total CPU: 119.0 seconds ===================================== gnormi= 1.00187596 gnorms= 0.06656896 gnormp= 0.16910558 gnorm= 1.23755050 ecorri= -0.00412983 ecorrs= -0.16614167 ecorrp= -0.70610504 ecorr= -0.94764170 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9242117 22222222/\22222/\0 -0.1586214 222222220022222220 -0.1451721 222222222222222000 -0.1344871 22222222/\22222200 -0.1019467 222222222022222/\0 -0.0989032 2222222/\0222222/\ -0.0904522 2222222/2/22222\0\ 0.0763602 2222222/2\22222/0\ 0.0725825 2222222/2\22222/\0 0.0652012 2222222/\022222220 -0.0597926 222222202022222220 -0.0595550 2222222200222222/\ 0.0538178 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 0.00187596 -0.00412983 0.93871028 Singles 0.06656896 -0.16614162 -0.35930389 Pairs 0.16910558 -0.70610501 -1.52704809 Total 1.23755050 -0.87637646 -0.94764170 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81847355 Nuclear energy 208.27029309 Kinetic energy 263.10800620 One electron energy -767.22525983 Two electron energy 295.18885149 Virial quotient -1.00250129 Correlation energy -0.94764170 !RSPT2 STATE 1.1 Energy -263.766115246415 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.62255421 Dipole moment /Debye 0.00000000 0.00000000 -4.12385133 !RSPT expec <1.1|H|1.1> -263.598449961388 Correlation energy -0.96526016 !RSPT3 STATE 1.1 Energy -263.783733713187 ********************************************************************************************************************************** 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 * 508.15 446.50 12.02 49.50 0.01 REAL TIME * 522.83 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66085784 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= 0.63D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50719642 Zeroth-order valence energy: -20.88316725 Zeroth-order total energy: -134.12007059 First-order energy: -128.54078725 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 1.08509444 -0.02552833 -262.68638617 -0.02552833 -0.90055471 0.85D-01 0.17D+00 3.32 2 1 1 1.25943176 -0.98070146 -263.64155930 -0.95517312 0.00130274 0.33D-03 0.18D-03 24.71 3 1 1 1.25928328 -0.98174511 -263.64260295 -0.00104365 -0.00087157 0.58D-05 0.55D-06 45.73 4 1 1 1.25937956 -0.98178408 -263.64264192 -0.00003897 0.00001440 0.11D-06 0.17D-07 68.02 5 1 1 1.25938688 -0.98178645 -263.64264429 -0.00000237 -0.00000924 0.35D-08 0.21D-09 89.22 6 1 1 1.25938728 -0.98178657 -263.64264441 -0.00000012 0.00000027 0.12D-09 0.82D-11 110.90 7 1 1 1.25938749 -0.98178663 -263.64264447 -0.00000006 -0.00000017 0.48D-11 0.22D-12 134.20 Energies without level shift correction: 7 1 1 1.25938749 -0.90397038 -263.56482822 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00609359 0.00414990 Space S -0.19198995 0.08421034 Space P -0.70588684 0.17102726 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.3% S 6.4% 5.0% P 0.1% 84.9% 0.8% Initialization: 0.5% Other: 1.0% Total CPU: 134.2 seconds ===================================== gnormi= 1.00414990 gnorms= 0.08421034 gnormp= 0.17102726 gnorm= 1.25938749 ecorri= -0.00609359 ecorrs= -0.19198995 ecorrp= -0.70588684 ecorr= -0.98178663 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2\0 0.9066770 222222/2\022222220 0.1937205 22222222/\2222/2\0 0.1068224 222222/\2022222220 -0.1064478 22222222222222/0\0 -0.1045623 22222222/\2222/\20 0.0899161 22222222/\2222/20\ -0.0884130 22222222202222/\/\ 0.0875480 22222222//2222\2\0 0.0849899 222222/22\22222200 -0.0831219 222222/\20222222/\ -0.0684242 22222222222222/\00 -0.0654442 22222222202222//\\ -0.0621197 2222222/2/2222\2\0 0.0584275 22222222022222/2\0 -0.0581368 222222/2/0222222\\ 0.0572564 2222222/2/2222/\\\ -0.0537397 222222/22\22222/\0 -0.0536185 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 0.00414990 -0.00609359 0.96855034 Singles 0.08421034 -0.19198996 -0.41703395 Pairs 0.17102726 -0.70588684 -1.53330302 Total 1.25938749 -0.90397038 -0.98178663 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66085784 Nuclear energy 208.27029309 Kinetic energy 263.02705841 One electron energy -767.04010013 Two electron energy 295.12716257 Virial quotient -1.00234039 Correlation energy -0.98178663 !RSPT2 STATE 1.2 Energy -263.642644471365 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.63666340 Dipole moment /Debye 0.00000000 0.00000000 -1.61813098 !RSPT expec <1.2|H|1.2> -263.438056988239 Correlation energy -0.97879489 !RSPT3 STATE 1.2 Energy -263.639652730517 ********************************************************************************************************************************** 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 * 961.96 453.81 446.50 12.02 49.50 0.01 REAL TIME * 981.55 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 -262.81847355 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= 0.52D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50719642 Zeroth-order valence energy: -14.14148596 Zeroth-order total energy: -127.37838930 First-order energy: -135.44008425 Diagonal Coupling coefficients finished. Storage: 9513883 words, CPU-Time: 0.36 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 1.06268246 -0.01880474 -262.83727829 -0.01880474 -0.86873389 0.63D-01 0.17D+00 3.67 2 1 1 1.23243581 -0.93943464 -263.75790819 -0.92062990 0.00068796 0.14D-03 0.15D-03 28.22 3 1 1 1.23212104 -0.94013179 -263.75860534 -0.00069715 -0.00062359 0.20D-05 0.33D-06 52.99 4 1 1 1.23220296 -0.94016148 -263.75863503 -0.00002968 0.00000616 0.18D-07 0.72D-08 77.80 5 1 1 1.23220358 -0.94016172 -263.75863527 -0.00000024 -0.00000437 0.34D-09 0.52D-10 102.22 6 1 1 1.23220399 -0.94016184 -263.75863539 -0.00000012 0.00000007 0.58D-11 0.12D-11 126.74 Energies without level shift correction: 6 1 1 1.23220399 -0.87050064 -263.68897419 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00401580 0.00176081 Space S -0.16182497 0.06232693 Space P -0.70465988 0.16811625 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.1% 4.7% P 0.2% 85.3% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 126.7 seconds ===================================== gnormi= 1.00176081 gnorms= 0.06232693 gnormp= 0.16811625 gnorm= 1.23220399 ecorri= -0.00401580 ecorrs= -0.16182497 ecorrp= -0.70465988 ecorr= -0.94016184 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9242117 22222222/\22222/\0 -0.1586214 222222220022222220 -0.1451721 222222222222222000 -0.1344871 22222222/\22222200 -0.1019467 222222222022222/\0 -0.0989032 2222222/\0222222/\ -0.0904522 2222222/2/22222\0\ 0.0763602 2222222/2\22222/0\ 0.0725825 2222222/2\22222/\0 0.0652012 2222222/\022222220 -0.0597926 222222202022222220 -0.0595550 2222222200222222/\ 0.0538178 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 0.00176081 -0.00401579 0.93148747 Singles 0.06232693 -0.16182494 -0.34954976 Pairs 0.16811625 -0.70465985 -1.52209954 Total 1.23220399 -0.87050058 -0.94016184 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81847355 Nuclear energy 208.27029309 Kinetic energy 263.10684431 One electron energy -767.22843109 Two electron energy 295.19950262 Virial quotient -1.00247729 Correlation energy -0.94016184 !RSPT2 STATE 1.1 Energy -263.758635387410 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63959697 Dipole moment /Debye 0.00000000 0.00000000 -4.16716685 !RSPT expec <1.1|H|1.1> -263.601605708061 Correlation energy -0.96497855 !RSPT3 STATE 1.1 Energy -263.783452097543 ********************************************************************************************************************************** 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 * 1416.76 454.80 453.81 446.50 12.02 49.50 0.01 REAL TIME * 1440.80 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: 9 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.66085784 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= 0.63D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50719642 Zeroth-order valence energy: -13.75166981 Zeroth-order total energy: -126.98857315 First-order energy: -135.67228469 Diagonal Coupling coefficients finished. Storage: 9150355 words, CPU-Time: 0.30 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 1.07264582 -0.02179374 -262.68265158 -0.02179374 -0.88444919 0.73D-01 0.17D+00 3.57 2 1 1 1.24341200 -0.95954927 -263.62040711 -0.93775553 0.00104009 0.22D-03 0.15D-03 26.70 3 1 1 1.24303246 -0.96033435 -263.62119219 -0.00078508 -0.00071200 0.30D-05 0.36D-06 49.81 4 1 1 1.24312211 -0.96036787 -263.62122571 -0.00003352 0.00000778 0.35D-07 0.85D-08 70.99 5 1 1 1.24312467 -0.96036873 -263.62122657 -0.00000085 -0.00000593 0.76D-09 0.67D-10 92.74 6 1 1 1.24312511 -0.96036885 -263.62122669 -0.00000013 0.00000009 0.17D-10 0.18D-11 115.79 Energies without level shift correction: 6 1 1 1.24312511 -0.88743132 -263.54828916 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00538055 0.00303881 Space S -0.18085707 0.07207827 Space P -0.70119370 0.16800803 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.3% 4.9% P 0.1% 84.6% 0.8% Initialization: 0.6% Other: 1.0% Total CPU: 115.8 seconds ===================================== gnormi= 1.00303881 gnorms= 0.07207827 gnormp= 0.16800803 gnorm= 1.24312511 ecorri= -0.00538055 ecorrs= -0.18085707 ecorrp= -0.70119370 ecorr= -0.96036885 Reference coefficients greater than 0.0500000 ============================================= 22222222202222/2\0 0.9066770 222222/2\022222220 0.1937205 22222222/\2222/2\0 0.1068224 222222/\2022222220 -0.1064478 22222222222222/0\0 -0.1045623 22222222/\2222/\20 0.0899161 22222222/\2222/20\ -0.0884130 22222222202222/\/\ 0.0875480 22222222//2222\2\0 0.0849899 222222/22\22222200 -0.0831219 222222/\20222222/\ -0.0684242 22222222222222/\00 -0.0654442 22222222202222//\\ -0.0621197 2222222/2/2222\2\0 0.0584275 22222222022222/2\0 -0.0581368 222222/2/0222222\\ 0.0572564 2222222/2/2222/\\\ -0.0537397 222222/22\22222/\0 -0.0536185 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 0.00303881 -0.00538055 0.94872321 Singles 0.07207827 -0.18085700 -0.39144317 Pairs 0.16800803 -0.70119368 -1.51764889 Total 1.24312511 -0.88743123 -0.96036885 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.66085784 Nuclear energy 208.27029309 Kinetic energy 263.02419594 One electron energy -767.07720740 Two electron energy 295.18568762 Virial quotient -1.00226987 Correlation energy -0.96036885 !RSPT2 STATE 1.2 Energy -263.621226694045 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.62101399 Dipole moment /Debye 0.00000000 0.00000000 -1.57835675 !RSPT expec <1.2|H|1.2> -263.447573687458 Correlation energy -0.97798620 !RSPT3 STATE 1.2 Energy -263.638844037307 ********************************************************************************************************************************** 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 * 1854.54 437.78 454.80 453.81 446.50 12.02 49.50 0.01 REAL TIME * 1883.09 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.638844037307 RS3 RS3 RS3 RS3 MULTI -263.63884404 -263.78345210 -263.63965273 -263.78373371 -262.66085784 ********************************************************************************************************************************** Molpro calculation terminated