Working directory : /state/partition2/1196267/molpro.LUmdI660nD/ Global scratch directory : /state/partition2/1196267/molpro.LUmdI660nD/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196267/molpro.LUmdI660nD/ 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= 0.01 sec ***,pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet A1 calculation memory,2000,m file,2,pyrid_sa2cas6_avtz_3a1.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,10,0,8,0 wf,42,1,0 wf,42,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyridazine, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet A1 calculation 64 bit serial version DATE: 24-Jan-22 TIME: 23:02:05 ********************************************************************************************************************************** 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_sa2cas6_avtz_3a1.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) = -1.63902103 -1.51443342 _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) = -262.81871155 -262.63761686 _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) = 2.46781822 2.46781822 _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 = -0.00000000 _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 0.03 REAL TIME * 0.18 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: 11.09 SEC, REAL TIME: 14.91 SEC SORT2 READ 580324976. AND WROTE 587928924. INTEGRALS IN 12842 RECORDS. CPU TIME: 6.50 SEC, REAL TIME: 8.45 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 * 50.94 50.81 0.03 REAL TIME * 59.75 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: 18 ( 10 0 8 0 ) Number of active orbitals: 6 ( 0 3 0 3 ) Number of external orbitals: 344 ( 112 59 114 59 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 92 (200 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 90 (108 determinants, 225 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: 2386 ( 0 closed/active, 2032 closed/virtual, 0 active/active, 354 active/virtual ) Total number of variables: 2694 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 9 8 0 -262.72816420 -262.72816420 -0.00000000 0.00000040 0.00000000 0.00000000 0.51E-06 6.91 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.26E-10) Final energy: -262.72816420 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99931 2.1 2.00000 0.00000 3 1 s 1.00019 3.1 2.00000 0.00000 1 1 s 1.00056 4.1 2.00000 0.00000 3 2 s 0.37132 5 2 s 0.78442 5.1 2.00000 0.00000 1 2 s 0.78119 3 2 s 0.32599 5 2 s -0.31884 6.1 2.00000 0.00000 1 2 s -0.34990 1 1 py 0.25381 3 2 s 0.60422 5 1 py 0.41178 7 1 s 0.37802 7.1 2.00000 0.00000 1 1 pz 0.42252 1 1 py -0.26297 3 1 py -0.45697 5 1 pz -0.30904 7 1 s -0.42569 9 1 s -0.47778 8.1 2.00000 0.00000 1 1 pz -0.39926 1 1 py -0.41887 3 1 pz 0.58333 5 1 pz -0.28079 5 1 py 0.47644 9.1 2.00000 0.00000 1 1 py 0.64316 3 1 py -0.30304 5 1 pz -0.44405 7 1 s -0.32164 9 1 s 0.51682 9 3 s -0.26392 10.1 2.00000 0.00000 1 1 py 0.33700 3 1 py -0.32938 5 1 pz 0.42449 5 1 py 0.60292 7 1 s -0.48320 1.2 1.00000 0.00000 1 1 px 0.50927 3 1 px 0.46294 5 1 px 0.40240 2.2 1.00000 0.00000 1 1 px 0.55730 5 1 px -0.65484 3.2 1.00000 0.00000 1 1 px -0.45140 3 1 px 0.84239 5 1 px -0.52621 1.3 2.00000 0.00000 5 1 s 0.99889 2.3 2.00000 0.00000 3 1 s 1.00075 3.3 2.00000 0.00000 1 1 s 1.00024 4.3 2.00000 0.00000 3 2 s 0.68137 5 2 s 0.56972 7 3 s -0.40827 9 3 s 0.29504 5.3 2.00000 0.00000 1 2 s -0.58283 1 1 py -0.28178 3 1 pz 0.47017 5 2 s 0.44047 9 1 s -0.33942 6.3 2.00000 0.00000 1 2 s -0.35054 3 2 s 0.30947 3 4 s 0.31276 3 1 py 0.50911 5 2 s -0.30719 7 1 s 0.68528 9 1 s -0.44179 7.3 2.00000 0.00000 1 4 s -0.29611 1 5 s -0.31526 1 1 pz 0.57838 3 5 s 0.29501 3 1 py -0.46644 3 1 pz -0.27025 7 1 s -0.35652 9 1 s -0.59438 9 3 s 0.42991 8.3 2.00000 0.00000 1 5 s 0.33807 1 1 pz 0.26102 3 5 s -0.33364 3 1 pz -0.44371 5 2 s 0.42103 5 5 s 0.54081 5 1 pz 0.77128 9 3 s -0.26661 1.4 1.00000 0.00000 1 1 px 0.30776 3 1 px 0.68601 5 1 px 0.45862 2.4 1.00000 0.00000 1 1 px -0.63642 5 1 px 0.78653 3.4 1.00000 0.00000 1 1 px 0.84439 1 3 px 0.25831 3 1 px -0.73953 5 1 px 0.67334 CI Coefficients of symmetry 1 (Singlet) ======================================= 220 200 0.93430753 200 220 -0.16178810 222 000 -0.13539861 2ba ab0 0.10498823 2ab ba0 0.10498823 2ba ba0 -0.07866477 2ab ab0 -0.07866477 ba0 2ab 0.06775279 ab0 2ba 0.06775279 a2b b0a -0.06155912 b2a a0b -0.06155912 220 020 -0.05581755 Energy: -262.81871154 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa0 0.81729620 2aa 200 0.42972600 a2a ba0 0.15216875 2ab a0a -0.12994547 aa0 220 0.12743580 200 2aa -0.11621948 a2a ab0 -0.11372786 2ba a0a 0.10232507 202 aa0 -0.07084855 2aa a0b 0.06418061 b2a aa0 -0.06349471 ab0 a2a 0.05862267 022 aa0 -0.05623255 Energy: -262.63761687 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -262.818711540035 Nuclear energy 208.27029309 Kinetic energy 262.48671813 One electron energy -767.67248107 Two electron energy 296.58347644 Virial ratio 2.00126480 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -1.63902119 Dipole moment /Debye 0.00000000 0.00000000 -4.16570348 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -262.637616867940 Nuclear energy 208.27029309 Kinetic energy 262.97465352 One electron energy -767.58336065 Two electron energy 296.67545070 Virial ratio 1.99871837 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -1.51443355 Dipole moment /Debye 0.00000000 0.00000000 -3.84905402 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 Singlet|DMZ|1.1 Singlet> -1.639021192893 au = -4.165703483432 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -1.514433547708 au = -3.849054016183 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.59361 5 1 s 0.99931 2.1 2.00000 -11.28171 3 1 s 1.00019 3.1 2.00000 -11.25139 1 1 s 1.00056 4.1 2.00000 -1.34072 3 2 s 0.37132 5 2 s 0.78442 5.1 2.00000 -1.10498 1 2 s 0.78119 3 2 s 0.32599 5 2 s -0.31884 6.1 2.00000 -0.88365 1 2 s -0.34990 1 1 py 0.25381 3 2 s 0.60422 5 1 py 0.41178 7 1 s 0.37802 7.1 2.00000 -0.72676 1 1 pz 0.42252 1 1 py -0.26297 3 1 py -0.45697 5 1 pz -0.30904 7 1 s -0.42569 9 1 s -0.47778 8.1 2.00000 -0.69349 1 1 pz -0.39926 1 1 py -0.41887 3 1 pz 0.58333 5 1 pz -0.28079 5 1 py 0.47644 9.1 2.00000 -0.58202 1 1 py 0.64316 3 1 py -0.30304 5 1 pz -0.44405 7 1 s -0.32164 9 1 s 0.51682 9 3 s -0.26392 10.1 2.00000 -0.47489 1 1 py 0.33700 3 1 py -0.32938 5 1 pz 0.42449 5 1 py 0.60292 7 1 s -0.48320 1.2 1.91929 -0.55227 1 1 px 0.34373 3 1 px 0.44078 5 1 px 0.58001 2.2 1.80054 -0.37821 1 1 px 0.67238 5 1 px -0.52228 3.2 0.20298 0.12010 1 1 px -0.45107 3 1 px 0.85126 5 1 px -0.50838 1.3 2.00000 -15.59285 5 1 s 0.99889 2.3 2.00000 -11.28173 3 1 s 1.00075 3.3 2.00000 -11.25009 1 1 s 1.00024 4.3 2.00000 -1.11292 3 2 s 0.68137 5 2 s 0.56972 7 3 s -0.40827 9 3 s 0.29504 5.3 2.00000 -0.89688 1 2 s -0.58283 1 1 py -0.28178 3 1 pz 0.47017 5 2 s 0.44047 9 1 s -0.33942 6.3 2.00000 -0.66507 1 2 s -0.35054 3 2 s 0.30947 3 4 s 0.31276 3 1 py 0.50911 5 2 s -0.30719 7 1 s 0.68528 9 1 s -0.44179 7.3 2.00000 -0.59626 1 4 s -0.29611 1 5 s -0.31526 1 1 pz 0.57838 3 5 s 0.29501 3 1 py -0.46644 3 1 pz -0.27025 7 1 s -0.35652 9 1 s -0.59438 9 3 s 0.42991 8.3 2.00000 -0.40157 1 5 s 0.33807 1 1 pz 0.26102 3 5 s -0.33364 3 1 pz -0.44371 5 2 s 0.42103 5 5 s 0.54081 5 1 pz 0.77128 9 3 s -0.26661 1.4 1.55454 -0.33291 1 1 px 0.30352 3 1 px 0.69157 5 1 px 0.45185 2.4 0.46035 0.04457 1 1 px -0.69993 5 1 px 0.73235 3.4 0.06230 0.36307 1 1 px 0.79417 1 3 px 0.25126 3 1 px -0.74475 5 1 px 0.73610 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 (Singlet) ======================================= 220 200 0.93466513 200 220 -0.15648821 222 000 -0.13539861 2ba ab0 0.09893416 2ab ba0 0.09893416 2ab ab0 -0.07834099 2ba ba0 -0.07834099 ab0 2ba 0.06389322 ba0 2ab 0.06389322 a2b b0a -0.06312727 b2a a0b -0.06312727 220 020 -0.05351160 Energy: -262.81871154 CI Coefficients of symmetry 1 (Triplet) ======================================= 220 aa0 0.81308782 2aa 200 0.41220373 a2a ba0 0.14766727 2ab a0a -0.13233091 aa0 220 0.12827376 a2a 200 -0.12127583 a2a ab0 -0.11909973 200 2aa -0.11171899 2ba a0a 0.10110693 b2a aa0 -0.07571136 2aa a0b 0.06976237 202 aa0 -0.06646961 220 a0a 0.05976143 022 aa0 -0.05762640 ab0 a2a 0.05533390 200 aa2 -0.05165918 Energy: -262.63761687 ********************************************************************************************************************************** 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 * 63.31 12.37 50.81 0.03 REAL TIME * 73.13 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: 74 conf 92 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7374 conf 39594 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 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: 4.79 sec, npass= 1 Memory used: 6.39 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81871154 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7694 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473120 Total number of uncontracted configurations: 627821062 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50770919 Zeroth-order valence energy: -21.48805942 Zeroth-order total energy: -134.72547552 First-order energy: -128.09323602 Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06622503 -0.01986751 -262.83857905 -0.01986751 -0.87380269 0.66D-01 0.17D+00 8.03 2 1 1 1.23790905 -0.94717664 -263.76588818 -0.92730913 0.00127673 0.60D-04 0.13D-03 12.35 3 1 1 1.23740817 -0.94756011 -263.76627165 -0.00038347 -0.00040482 0.75D-06 0.15D-06 16.73 4 1 1 1.23746102 -0.94757794 -263.76628948 -0.00001784 0.00000500 0.12D-08 0.27D-08 21.26 5 1 1 1.23746033 -0.94757772 -263.76628926 0.00000022 -0.00000153 0.24D-10 0.56D-11 25.63 6 1 1 1.23746051 -0.94757777 -263.76628931 -0.00000005 0.00000002 0.66D-13 0.12D-12 30.09 Energies without level shift correction: 6 1 1 1.23746051 -0.87633962 -263.69505116 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00521005 0.00251519 Space S -0.16272718 0.06515631 Space P -0.70840239 0.16978900 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 6.5% 3.7% P 0.3% 59.9% 2.4% Initialization: 22.9% Other: 1.5% Total CPU: 30.1 seconds ===================================== gnormi= 1.00251519 gnorms= 0.06515631 gnormp= 0.16978900 gnorm= 1.23746051 ecorri= -0.00521005 ecorrs= -0.16272718 ecorrp= -0.70840239 ecorr= -0.94757777 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9346651 22222222/\22222/\0 -0.1772751 222222220022222220 -0.1564882 222222222222222000 -0.1353985 2222222/\0222222/\ -0.1081860 2222222/2\22222/0\ 0.0805501 2222222/2/22222\0\ 0.0791625 222222222022222020 -0.0535119 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 0.00251519 -0.00521005 0.93631060 Singles 0.06515631 -0.16272718 -0.35191073 Pairs 0.16978900 -0.70840237 -1.53197763 Total 1.23746051 -0.87633960 -0.94757777 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81871154 Nuclear energy 208.27029309 Kinetic energy 263.08664118 One electron energy -767.23327448 Two electron energy 295.19669209 Virial quotient -1.00258336 Correlation energy -0.94757777 !RSPT2 STATE 1.1 Energy -263.766289306893 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63332865 Dipole moment /Debye 0.00000000 0.00000000 -4.15123544 !RSPT expec <1.1|H|1.1> -263.598622879545 Correlation energy -0.96510947 !RSPT3 STATE 1.1 Energy -263.783821013795 ********************************************************************************************************************************** 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 * 184.14 120.83 12.37 50.81 0.03 REAL TIME * 196.63 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 54 conf 90 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11154 conf 68202 CSFs N-2 el internal: 5742 conf 68658 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63761687 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68202 Number of internal configurations: 11580 Number of singly external configurations: 4403666 Number of doubly external configurations: 4848196 Total number of contracted configurations: 9263442 Total number of uncontracted configurations: 1087931912 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50770919 Zeroth-order valence energy: -20.86884439 Zeroth-order total energy: -134.10626049 First-order energy: -128.53135638 Diagonal Coupling coefficients finished. Storage: 4464113 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 600412 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 1.07573911 -0.02272173 -262.66033860 -0.02272173 -0.88690729 0.76D-01 0.18D+00 1.98 2 1 1 1.25230908 -0.96380832 -263.60142518 -0.94108658 0.00109564 0.92D-04 0.14D-03 9.16 3 1 1 1.25173076 -0.96419154 -263.60180840 -0.00038322 -0.00039316 0.12D-05 0.28D-06 16.36 4 1 1 1.25181186 -0.96421844 -263.60183531 -0.00002690 0.00000556 0.39D-08 0.60D-08 23.66 5 1 1 1.25181129 -0.96421829 -263.60183516 0.00000015 -0.00000194 0.10D-09 0.23D-10 30.83 6 1 1 1.25181170 -0.96421841 -263.60183527 -0.00000012 0.00000003 0.54D-12 0.74D-12 39.21 Energies without level shift correction: 6 1 1 1.25181170 -0.88867490 -263.52629177 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00455679 0.00231485 Space S -0.16495646 0.07468228 Space P -0.71916165 0.17481457 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 7.0% 7.1% P 0.2% 78.2% 1.9% Initialization: 1.0% Other: 1.5% Total CPU: 39.2 seconds ===================================== gnormi= 1.00231485 gnorms= 0.07468228 gnormp= 0.17481457 gnorm= 1.25181170 ecorri= -0.00455679 ecorrs= -0.16495646 ecorrp= -0.71916165 ecorr= -0.96421841 Reference coefficients greater than 0.0500000 ============================================= 222222222022222//0 0.8130879 22222222//22222200 0.4122033 22222222/\22222/0/ -0.1650653 2222222/2/22222/\0 -0.1375247 2222222/2/22222\/0 0.1322328 2222222//022222220 0.1282735 2222222/2/22222200 -0.1212770 2222222200222222// -0.1117185 2222222/2\22222//0 0.0868716 22222222//22222/0\ 0.0805542 2222222/\022222/2/ 0.0696605 222222220222222//0 -0.0664692 222222222022222/0/ 0.0597623 222222202222222//0 -0.0576269 2222222/2/222220/\ 0.0565483 222222220022222//2 -0.0516594 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 0.00231485 -0.00455679 0.95433008 Singles 0.07468228 -0.16495645 -0.35795778 Pairs 0.17481457 -0.71916164 -1.56059071 Total 1.25181170 -0.88867488 -0.96421841 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63761687 Nuclear energy 208.27029309 Kinetic energy 263.47758786 One electron energy -767.05240157 Two electron energy 295.18027322 Virial quotient -1.00047157 Correlation energy -0.96421841 !RSPT2 STATE 1.1 Energy -263.601835274381 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.49509803 Dipole moment /Debye 0.00000000 0.00000000 -3.79991125 !RSPT expec <1.1|H|1.1> -263.411506929477 Correlation energy -0.96876462 !RSPT3 STATE 1.1 Energy -263.606381483382 ********************************************************************************************************************************** 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 * 360.36 176.22 120.83 12.37 50.81 0.03 REAL TIME * 375.62 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: 74 conf 92 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11646 conf 40362 CSFs N-2 el internal: 7374 conf 39594 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.81871154 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.50D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 40362 Number of internal configurations: 7694 Number of singly external configurations: 2617230 Number of doubly external configurations: 4848196 Total number of contracted configurations: 7473120 Total number of uncontracted configurations: 627821062 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50770919 Zeroth-order valence energy: -14.11250083 Zeroth-order total energy: -127.34991694 First-order energy: -135.46879460 Diagonal Coupling coefficients finished. Storage: 4041860 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 516263 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 1.06236013 -0.01870804 -262.83741958 -0.01870804 -0.86847618 0.62D-01 0.17D+00 1.54 2 1 1 1.23305470 -0.94040778 -263.75911932 -0.92169974 0.00121871 0.52D-04 0.12D-03 6.84 3 1 1 1.23257322 -0.94076433 -263.75947587 -0.00035655 -0.00037930 0.63D-06 0.14D-06 11.85 4 1 1 1.23262293 -0.94078103 -263.75949257 -0.00001670 0.00000452 0.99D-09 0.23D-08 16.35 5 1 1 1.23262225 -0.94078082 -263.75949236 0.00000022 -0.00000137 0.18D-10 0.48D-11 20.72 6 1 1 1.23262242 -0.94078086 -263.75949240 -0.00000004 0.00000002 0.52D-13 0.89D-13 25.71 Energies without level shift correction: 6 1 1 1.23262242 -0.87099413 -263.68970567 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00506042 0.00234978 Space S -0.15888383 0.06139584 Space P -0.70704989 0.16887680 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 7.7% 4.4% P 0.4% 77.9% 2.9% Initialization: 1.4% Other: 2.0% Total CPU: 25.7 seconds ===================================== gnormi= 1.00234978 gnorms= 0.06139584 gnormp= 0.16887680 gnorm= 1.23262242 ecorri= -0.00506042 ecorrs= -0.15888383 ecorrp= -0.70704989 ecorr= -0.94078086 Reference coefficients greater than 0.0500000 ============================================= 222222222022222200 0.9346651 22222222/\22222/\0 -0.1772751 222222220022222220 -0.1564882 222222222222222000 -0.1353985 2222222/\0222222/\ -0.1081860 2222222/2\22222/0\ 0.0805501 2222222/2/22222\0\ 0.0791625 222222222022222020 -0.0535119 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 0.00234978 -0.00506042 0.92984909 Singles 0.06139584 -0.15888382 -0.34322817 Pairs 0.16887680 -0.70704988 -1.52740178 Total 1.23262242 -0.87099412 -0.94078086 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.81871154 Nuclear energy 208.27029309 Kinetic energy 263.08135545 One electron energy -767.24114879 Two electron energy 295.21136330 Virial quotient -1.00257767 Correlation energy -0.94078086 !RSPT2 STATE 1.1 Energy -263.759492399176 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63476129 Dipole moment /Debye 0.00000000 0.00000000 -4.15487661 !RSPT expec <1.1|H|1.1> -263.601696036608 Correlation energy -0.96512424 !RSPT3 STATE 1.1 Energy -263.783835776868 ********************************************************************************************************************************** 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 * 474.16 113.79 176.22 120.83 12.37 50.81 0.03 REAL TIME * 491.35 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 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 54 conf 90 CSFs N elec internal: 8473 conf 26757 CSFs N-1 el internal: 11154 conf 68202 CSFs N-2 el internal: 5742 conf 68658 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 3 0 3 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 6 ( 0 3 0 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63761687 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.41D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 68202 Number of internal configurations: 11580 Number of singly external configurations: 4403666 Number of doubly external configurations: 4848196 Total number of contracted configurations: 9263442 Total number of uncontracted configurations: 1087931912 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.65D-02 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 208.27029309 Core energy: -321.50770919 Zeroth-order valence energy: -13.78156691 Zeroth-order total energy: -127.01898301 First-order energy: -135.61863386 Diagonal Coupling coefficients finished. Storage: 4464113 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 600412 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 1.06229040 -0.01868712 -262.65630399 -0.01868712 -0.87050340 0.62D-01 0.17D+00 1.88 2 1 1 1.23556448 -0.94244679 -263.58006366 -0.92375967 0.00097960 0.65D-04 0.11D-03 8.87 3 1 1 1.23499630 -0.94274159 -263.58035846 -0.00029481 -0.00032474 0.66D-06 0.18D-06 15.90 4 1 1 1.23506294 -0.94276342 -263.58038029 -0.00002183 0.00000393 0.16D-08 0.29D-08 22.96 5 1 1 1.23506228 -0.94276322 -263.58038008 0.00000021 -0.00000135 0.29D-10 0.82D-11 30.27 6 1 1 1.23506256 -0.94276330 -263.58038016 -0.00000008 0.00000002 0.10D-12 0.17D-12 37.81 Energies without level shift correction: 6 1 1 1.23506256 -0.87224453 -263.50986139 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00424827 0.00198142 Space S -0.15366874 0.06149242 Space P -0.71432751 0.17158872 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 7.3% 7.5% P 0.2% 77.5% 1.9% Initialization: 1.0% Other: 1.6% Total CPU: 37.8 seconds ===================================== gnormi= 1.00198142 gnorms= 0.06149242 gnormp= 0.17158872 gnorm= 1.23506256 ecorri= -0.00424827 ecorrs= -0.15366874 ecorrp= -0.71432751 ecorr= -0.94276330 Reference coefficients greater than 0.0500000 ============================================= 222222222022222//0 0.8130879 22222222//22222200 0.4122033 22222222/\22222/0/ -0.1650653 2222222/2/22222/\0 -0.1375247 2222222/2/22222\/0 0.1322328 2222222//022222220 0.1282735 2222222/2/22222200 -0.1212770 2222222200222222// -0.1117185 2222222/2\22222//0 0.0868716 22222222//22222/0\ 0.0805542 2222222/\022222/2/ 0.0696605 222222220222222//0 -0.0664692 222222222022222/0/ 0.0597623 222222202222222//0 -0.0576269 2222222/2/222220/\ 0.0565483 222222220022222//2 -0.0516594 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 0.00198142 -0.00424827 0.93357981 Singles 0.06149242 -0.15366874 -0.33218493 Pairs 0.17158872 -0.71432750 -1.54415817 Total 1.23506256 -0.87224451 -0.94276330 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63761687 Nuclear energy 208.27029309 Kinetic energy 263.49050496 One electron energy -767.10767165 Two electron energy 295.25699840 Virial quotient -1.00034109 Correlation energy -0.94276330 !RSPT2 STATE 1.1 Energy -263.580380163356 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.50260794 Dipole moment /Debye 0.00000000 0.00000000 -3.81899830 !RSPT expec <1.1|H|1.1> -263.420318159919 Correlation energy -0.96668506 !RSPT3 STATE 1.1 Energy -263.604301923292 ********************************************************************************************************************************** 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 * 647.62 173.45 113.79 176.22 120.83 12.37 50.81 0.03 REAL TIME * 667.12 SEC DISK USED * 9.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.604301923292 RS3 RS3 RS3 RS3 MULTI -263.60430192 -263.78383578 -263.60638148 -263.78382101 -262.63761687 ********************************************************************************************************************************** Molpro calculation terminated