Working directory : /state/partition1/1196027/molpro.hNN0fCiCn1/ Global scratch directory : /state/partition1/1196027/molpro.hNN0fCiCn1/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196027/molpro.hNN0fCiCn1/ 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 ***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g calculation memory,2000,m file,2,tetra_sa2cas10_avtz_b2g.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,6,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,0} 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 * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g calculation 64 bit serial version DATE: 22-Jan-22 TIME: 22:57:48 ********************************************************************************************************************************** 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 tetra_sa2cas10_avtz_b2g.wfu assigned. Implementation=df Size= 19.59 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 _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 3.70000000 _EHOMO = -0.41619490 _LUMO = 1.80000000 _ELUMO = 0.03523420 _ENERGY(1:2) = -294.79090946 -294.59125747 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TETRAZINE/molpro.xml _PGROUP = D2h _TIME = 16:23:16 _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) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.47 SEC DISK USED * 31.07 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.51 SEC, REAL TIME: 8.98 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.32 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 24.78 24.66 0.01 REAL TIME * 28.41 SEC DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=6 Number of states: 1 Number of CSFs: 610 (1792 determinants, 14400 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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 4690 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 12 53 0 -294.69108347 -294.69108347 -0.00000000 0.00002527 0.00000000 0.00000001 0.36E-06 2.12 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.39E-08) Final energy: -294.69108347 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99925 2.1 2.00000 0.00000 1 1 s 1.00033 3.1 2.00000 0.00000 1 2 s 0.39649 3 2 s 0.78149 4.1 2.00000 0.00000 1 2 s 0.65636 3 1 py -0.26599 3 1 pz 0.57529 7 1 s 0.36401 5.1 2.00000 0.00000 1 1 pz 0.64692 3 1 py 0.32178 3 1 pz -0.39779 7 1 s 0.72311 7 3 s -0.38346 6.1 1.00000 0.00000 3 2 s 0.40030 3 1 py 0.54621 3 1 pz 0.60457 1.2 1.00000 0.00000 1 1 px 0.45201 3 1 px 0.68028 2.2 1.00000 0.00000 1 1 px 0.89676 3 1 px -0.71900 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 3 2 s 0.89197 3.3 2.00000 0.00000 1 1 py 0.56496 3 1 py -0.40257 3 1 pz 0.71723 4.3 1.00000 0.00000 3 1 py 0.77055 3 1 pz 0.49708 1.4 1.00000 0.00000 3 1 px 0.87991 1.5 2.00000 0.00000 3 1 s 0.99919 2.5 2.00000 0.00000 1 1 s 1.00074 3.5 2.00000 0.00000 1 2 s 0.71405 3 2 s 0.58586 3 1 py -0.27303 4.5 2.00000 0.00000 1 1 pz 0.66497 3 2 s -0.35327 7 1 s 0.78545 7 3 s -0.45249 5.5 1.00000 0.00000 1 2 s -0.37773 3 2 s 0.61592 3 4 s 0.33184 3 5 s 0.59982 3 1 pz 0.25421 3 1 py 0.68443 1.6 1.00000 0.00000 1 1 px 0.68236 3 1 px 0.58343 2.6 1.00000 0.00000 1 1 px -0.76203 3 1 px 1.06503 1.7 2.00000 0.00000 3 1 s 0.99836 2.7 2.00000 0.00000 1 1 py 0.54571 3 2 s 0.77123 3 1 pz 0.28829 3 1 py -0.26137 3 3 pz -0.28286 3.7 1.00000 0.00000 1 1 py -0.43569 3 2 s 0.44751 3 5 s 0.33541 3 1 py 0.86105 1.8 1.00000 0.00000 3 1 px 1.04839 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92212200 2 20 2 0 2 20 2 2 -0.17771635 2 22 2 2 2 00 2 0 -0.13327667 2 2a 2 b 2 a0 2 b 0.11281623 2 2b 2 a 2 b0 2 a 0.11281623 2 2a 2 b 2 b0 2 a -0.08047922 2 2b 2 a 2 a0 2 b -0.08047922 2 a0 2 b 2 2a 2 b 0.07608642 2 b0 2 a 2 2b 2 a 0.07608642 2 ab 2 2 2 ba 2 0 -0.06631197 2 ba 2 2 2 ab 2 0 -0.06631197 2 20 2 2 2 00 2 2 -0.05492500 2 b0 2 a 2 2a 2 b -0.05452689 2 a0 2 b 2 2b 2 a -0.05452689 Energy: -294.79090946 CI Coefficients of symmetry 6 ============================= 2 20 b 2 2 20 2 a -0.52753731 2 20 a 2 2 20 2 b 0.52753731 2 20 2 a 2 20 b 2 -0.29361000 2 20 2 b 2 20 a 2 0.29361000 2 2a 2 2 b 20 2 0 -0.15378969 2 2b 2 2 a 20 2 0 0.15378969 2 2a 2 2 2 a0 b b 0.12551308 2 2b 2 2 2 b0 a a 0.12551308 b 2b 2 a 2 20 2 a -0.09446612 a 2a 2 b 2 20 2 b -0.09446612 b 20 2 2 2 2a 2 0 -0.08647335 a 20 2 2 2 2b 2 0 0.08647335 2 20 2 a b 2b 2 a 0.08056053 2 20 2 b a 2a 2 b 0.08056053 2 22 b 2 2 00 2 a 0.06582140 2 22 a 2 2 00 2 b -0.06582140 2 2b 2 2 2 a0 b a -0.06394614 2 2a 2 2 2 b0 a b -0.06394614 2 2a 2 2 2 b0 b a -0.06156694 2 2b 2 2 2 a0 a b -0.06156694 2 a0 2 2 2 2a b b 0.06120283 2 b0 2 2 2 2b a a 0.06120283 a 20 2 2 2 b0 2 2 -0.05549133 b 20 2 2 2 a0 2 2 0.05549133 2 2a b b 2 a0 2 2 -0.05018860 2 2b a a 2 b0 2 2 -0.05018860 Energy: -294.59125748 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.790909459421 Nuclear energy 212.85767471 Kinetic energy 294.36142980 One electron energy -820.91867583 Two electron energy 313.27009167 Virial ratio 2.00145902 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -294.591257475561 Nuclear energy 212.85767471 Kinetic energy 294.75532357 One electron energy -821.13044438 Two electron energy 313.68151220 Virial ratio 1.99944338 !MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64269 3 1 s 0.99925 2.1 2.00000 -11.32374 1 1 s 1.00033 3.1 2.00000 -1.43028 1 2 s 0.39649 3 2 s 0.78149 4.1 2.00000 -0.94728 1 2 s 0.65636 3 1 py -0.26599 3 1 pz 0.57529 7 1 s 0.36401 5.1 2.00000 -0.65995 1 1 pz 0.64692 3 1 py 0.32178 3 1 pz -0.39779 7 1 s 0.72311 7 3 s -0.38346 6.1 1.96783 -0.58456 3 2 s 0.40030 3 1 py 0.54621 3 1 pz 0.60457 1.2 1.94696 -0.63368 1 1 px 0.43550 3 1 px 0.69334 2.2 0.16473 0.10118 1 1 px 0.90489 3 1 px -0.70641 1.3 2.00000 -15.64272 3 1 s 0.99928 2.3 2.00000 -1.32605 3 2 s 0.89197 3.3 2.00000 -0.78028 1 1 py 0.56496 3 1 py -0.40257 3 1 pz 0.71723 4.3 1.69590 -0.50636 3 1 py 0.77055 3 1 pz 0.49708 1.4 1.79417 -0.47731 3 1 px 0.87991 1.5 2.00000 -15.64191 3 1 s 0.99919 2.5 2.00000 -11.32377 1 1 s 1.00074 3.5 2.00000 -1.17787 1 2 s 0.71405 3 2 s 0.58586 3 1 py -0.27303 4.5 2.00000 -0.68968 1 1 pz 0.66497 3 2 s -0.35327 7 1 s 0.78545 7 3 s -0.45249 5.5 1.95464 -0.51150 1 2 s -0.37773 3 2 s 0.61592 3 4 s 0.33184 3 5 s 0.59982 3 1 pz 0.25421 3 1 py 0.68443 1.6 1.87687 -0.42643 1 1 px 0.68056 3 1 px 0.58594 2.6 0.08474 0.30704 1 1 px -0.76364 3 1 px 1.06365 1.7 2.00000 -15.64192 3 1 s 0.99836 2.7 2.00000 -1.01173 1 1 py 0.54571 3 2 s 0.77123 3 1 pz 0.28829 3 1 py -0.26137 3 3 pz -0.28286 3.7 1.87117 -0.38815 1 1 py -0.43569 3 2 s 0.44751 3 5 s 0.33541 3 1 py 0.86105 1.8 0.64299 -0.05263 3 1 px 1.04839 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 20 2 2 2 20 2 0 0.92172150 2 20 2 0 2 20 2 2 -0.17730333 2 22 2 2 2 00 2 0 -0.13327667 2 2a 2 b 2 a0 2 b 0.11292332 2 2b 2 a 2 b0 2 a 0.11292332 2 2a 2 b 2 b0 2 a -0.08050147 2 2b 2 a 2 a0 2 b -0.08050147 2 a0 2 b 2 2a 2 b 0.07597765 2 b0 2 a 2 2b 2 a 0.07597765 2 ab 2 2 2 ba 2 0 -0.06586397 2 ba 2 2 2 ab 2 0 -0.06586397 2 20 2 2 2 00 2 2 -0.05521308 2 b0 2 a 2 2a 2 b -0.05449590 2 a0 2 b 2 2b 2 a -0.05449590 Energy: -294.79090946 CI Coefficients of symmetry 6 ============================= 2 20 b 2 2 20 2 a -0.52715996 2 20 a 2 2 20 2 b 0.52715996 2 20 2 a 2 20 b 2 -0.29308752 2 20 2 b 2 20 a 2 0.29308752 2 2a 2 2 b 20 2 0 -0.15410958 2 2b 2 2 a 20 2 0 0.15410958 2 2a 2 2 2 a0 b b 0.12564743 2 2b 2 2 2 b0 a a 0.12564743 b 2b 2 a 2 20 2 a -0.09478467 a 2a 2 b 2 20 2 b -0.09478467 b 20 2 2 2 2a 2 0 -0.08689306 a 20 2 2 2 2b 2 0 0.08689306 2 20 2 a b 2b 2 a 0.08067996 2 20 2 b a 2a 2 b 0.08067996 2 22 b 2 2 00 2 a 0.06582140 2 22 a 2 2 00 2 b -0.06582140 2 2b 2 2 2 a0 b a -0.06411498 2 2a 2 2 2 b0 a b -0.06411498 2 2a 2 2 2 b0 b a -0.06153245 2 2b 2 2 2 a0 a b -0.06153245 2 a0 2 2 2 2a b b 0.06116048 2 b0 2 2 2 2b a a 0.06116048 a 20 2 2 2 b0 2 2 -0.05546516 b 20 2 2 2 a0 2 2 0.05546516 2 2a b b 2 a0 2 2 -0.05019504 2 2b a a 2 b0 2 2 -0.05019504 Energy: -294.59125748 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 28.31 3.53 24.66 0.01 REAL TIME * 32.32 SEC DISK USED * 3.19 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: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.14 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79090946 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34637255 Zeroth-order valence energy: -23.27245572 Zeroth-order total energy: -158.76115357 First-order energy: -136.02975589 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07451904 -0.02235571 -294.81326517 -0.02235571 -0.92885088 0.75D-01 0.17D+00 4.88 2 1 1 1.24292416 -1.00412066 -295.79503012 -0.98176495 0.00055777 0.11D-03 0.14D-03 13.62 3 1 1 1.24304728 -1.00484595 -295.79575541 -0.00072529 -0.00058357 0.14D-05 0.22D-06 22.46 4 1 1 1.24309168 -1.00486282 -295.79577228 -0.00001687 0.00000084 0.86D-08 0.41D-08 31.37 5 1 1 1.24309229 -1.00486303 -295.79577249 -0.00000021 -0.00000312 0.12D-09 0.23D-10 40.24 6 1 1 1.24309253 -1.00486310 -295.79577256 -0.00000007 0.00000000 0.16D-11 0.38D-12 49.18 Energies without level shift correction: 6 1 1 1.24309253 -0.93193534 -295.72284480 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00432303 0.00194000 Space S -0.19005855 0.07434713 Space P -0.73755376 0.16680540 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 16.1% 14.3% P 0.3% 58.3% 0.5% Initialization: 5.1% Other: 2.5% Total CPU: 49.2 seconds ===================================== gnormi= 1.00194000 gnorms= 0.07434713 gnormp= 0.16680540 gnorm= 1.24309253 ecorri= -0.00432303 ecorrs= -0.19005855 ecorrp= -0.73755376 ecorr= -1.00486310 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9217215 22222/222\222/022\ 0.1934247 222220222022220222 -0.1773032 222222222222200220 -0.1332771 2222/0222\2222/22\ 0.1304737 2222/\2222222/\220 0.0841386 2222//2222222\\220 0.0824268 22222/222/222\022\ -0.0561559 222220222222200222 -0.0552123 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 0.00194000 -0.00432303 0.99554042 Singles 0.07434713 -0.19005853 -0.40986280 Pairs 0.16680540 -0.73755375 -1.59054071 Total 1.24309253 -0.93193531 -1.00486310 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79090946 Nuclear energy 212.85767471 Kinetic energy 295.00766894 One electron energy -820.50291089 Two electron energy 311.84946362 Virial quotient -1.00267147 Correlation energy -1.00486310 !RSPT2 STATE 1.1 Energy -295.795772559502 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.604206547775 Correlation energy -1.01100352 !RSPT3 STATE 1.1 Energy -295.801912980841 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 575.92 547.61 3.53 24.66 0.01 REAL TIME * 585.57 SEC DISK USED * 3.19 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.59125748 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.29D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34637255 Zeroth-order valence energy: -22.17411945 Zeroth-order total energy: -157.66281730 First-order energy: -136.92844018 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08860767 -0.02658230 -294.61783978 -0.02658230 -0.94597194 0.89D-01 0.17D+00 3.89 2 1 1 1.26076058 -1.02360228 -295.61485975 -0.99701997 0.00146863 0.25D-03 0.14D-03 12.83 3 1 1 1.26024808 -1.02428156 -295.61553903 -0.00067928 -0.00067225 0.36D-05 0.36D-06 21.76 4 1 1 1.26032492 -1.02431049 -295.61556797 -0.00002894 0.00001103 0.59D-07 0.61D-08 30.68 5 1 1 1.26032886 -1.02431176 -295.61556923 -0.00000126 -0.00000516 0.22D-08 0.55D-10 39.60 6 1 1 1.26032931 -1.02431189 -295.61556936 -0.00000013 0.00000014 0.96D-10 0.14D-11 48.52 7 1 1 1.26032943 -1.02431192 -295.61556940 -0.00000003 -0.00000007 0.62D-11 0.30D-13 57.42 Energies without level shift correction: 7 1 1 1.26032943 -0.94621309 -295.53747057 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00378092 0.00224507 Space S -0.19931792 0.08762827 Space P -0.74311426 0.17045608 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 16.4% 14.8% P 0.2% 60.4% 0.5% Initialization: 2.0% Other: 2.5% Total CPU: 57.4 seconds ===================================== gnormi= 1.00224507 gnorms= 0.08762827 gnormp= 0.17045608 gnorm= 1.26032943 ecorri= -0.00378092 ecorrs= -0.19931792 ecorrp= -0.74311426 ecorr= -1.02431192 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022\ 0.7455154 222220222/222202\2 -0.4144881 22222/222222\20220 -0.2179470 22222/2222222/02\\ 0.2176300 222/2/222\2222022\ -0.1641712 222/2022222222\220 0.1228853 222220222/22\2/22\ -0.1129892 2222/022222222/2\\ 0.1059333 22222222/22220022\ -0.0930856 222220222/22/2\22\ -0.0837798 222/202222222\0222 -0.0784406 22222/22\/222\0222 0.0673587 2222//22\22222022\ 0.0647453 222222222/222002\2 0.0606812 22222/22/\222\0222 0.0572120 22222022/2222\/22\ 0.0565442 2222//22/2222\\22\ 0.0547614 22222/222022\20222 0.0540562 2222/\22/2222/\22\ 0.0523626 222/222222222\0220 -0.0511469 2222/022\/2222\222 0.0507938 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00224507 -0.00378092 1.01612594 Singles 0.08762827 -0.19931791 -0.43153856 Pairs 0.17045608 -0.74311426 -1.60889931 Total 1.26032943 -0.94621309 -1.02431192 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59125748 Nuclear energy 212.85767471 Kinetic energy 295.35888433 One electron energy -820.57350201 Two electron energy 312.10025790 Virial quotient -1.00086906 Correlation energy -1.02431192 !RSPT2 STATE 1.6 Energy -295.615569396305 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.394996388513 Correlation energy -1.01297581 !RSPT3 STATE 1.6 Energy -295.604233284360 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1115.14 539.22 547.61 3.53 24.66 0.01 REAL TIME * 1130.97 SEC DISK USED * 3.19 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: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.79090946 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.59D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34637255 Zeroth-order valence energy: -15.91958709 Zeroth-order total energy: -151.40828493 First-order energy: -143.38262453 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.79 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.01 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 1.06959591 -0.02087877 -294.81178823 -0.02087877 -0.92212527 0.70D-01 0.17D+00 3.96 2 1 1 1.23692374 -0.99558109 -295.78649055 -0.97470232 0.00054916 0.90D-04 0.13D-03 12.96 3 1 1 1.23702845 -0.99624856 -295.78715802 -0.00066747 -0.00053703 0.11D-05 0.19D-06 21.93 4 1 1 1.23706990 -0.99626404 -295.78717350 -0.00001548 0.00000072 0.59D-08 0.32D-08 30.91 5 1 1 1.23707021 -0.99626416 -295.78717362 -0.00000012 -0.00000267 0.76D-10 0.17D-10 39.86 6 1 1 1.23707041 -0.99626421 -295.78717367 -0.00000006 -0.00000000 0.79D-12 0.24D-12 48.80 Energies without level shift correction: 6 1 1 1.23707041 -0.92514309 -295.71605255 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00418964 0.00180630 Space S -0.18492873 0.06941889 Space P -0.73602471 0.16584522 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 16.6% 14.6% P 0.3% 59.2% 0.5% Initialization: 2.6% Other: 2.6% Total CPU: 48.8 seconds ===================================== gnormi= 1.00180630 gnorms= 0.06941889 gnormp= 0.16584522 gnorm= 1.23707041 ecorri= -0.00418964 ecorrs= -0.18492873 ecorrp= -0.73602471 ecorr= -0.99626421 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9217215 22222/222\222/022\ 0.1934247 222220222022220222 -0.1773032 222222222222200220 -0.1332771 2222/0222\2222/22\ 0.1304737 2222/\2222222/\220 0.0841386 2222//2222222\\220 0.0824268 22222/222/222\022\ -0.0561559 222220222222200222 -0.0552123 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 0.00180630 -0.00418964 0.98724074 Singles 0.06941889 -0.18492872 -0.39829055 Pairs 0.16584522 -0.73602470 -1.58521440 Total 1.23707041 -0.92514306 -0.99626421 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.79090946 Nuclear energy 212.85767471 Kinetic energy 295.00197160 One electron energy -820.50206910 Two electron energy 311.85722072 Virial quotient -1.00266168 Correlation energy -0.99626421 !RSPT2 STATE 1.1 Energy -295.787173673648 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -295.608520818976 Correlation energy -1.01144281 !RSPT3 STATE 1.1 Energy -295.802352269779 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 1650.70 535.56 539.22 547.61 3.53 24.66 0.01 REAL TIME * 1672.15 SEC DISK USED * 3.19 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.59125748 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.29D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.10D+00 FXMAX= 0.44D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34637255 Zeroth-order valence energy: -15.17439376 Zeroth-order total energy: -150.66309161 First-order energy: -143.92816587 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.75 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.07291086 -0.02187326 -294.61313073 -0.02187326 -0.92599830 0.73D-01 0.17D+00 4.07 2 1 1 1.24124880 -0.99780099 -295.58905846 -0.97592773 0.00126927 0.15D-03 0.11D-03 13.01 3 1 1 1.24055342 -0.99826242 -295.58951990 -0.00046144 -0.00053410 0.15D-05 0.25D-06 21.97 4 1 1 1.24061960 -0.99828590 -295.58954338 -0.00002348 0.00000720 0.13D-07 0.34D-08 30.93 5 1 1 1.24062019 -0.99828611 -295.58954359 -0.00000021 -0.00000307 0.22D-09 0.23D-10 39.92 6 1 1 1.24062053 -0.99828621 -295.58954369 -0.00000010 0.00000006 0.44D-11 0.34D-12 48.90 Energies without level shift correction: 6 1 1 1.24062053 -0.92610005 -295.51735753 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00339000 0.00164447 Space S -0.18571365 0.07214434 Space P -0.73699641 0.16683172 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 16.5% 14.6% P 0.3% 59.1% 0.4% Initialization: 2.5% Other: 2.6% Total CPU: 48.9 seconds ===================================== gnormi= 1.00164447 gnorms= 0.07214434 gnormp= 0.16683172 gnorm= 1.24062053 ecorri= -0.00339000 ecorrs= -0.18571365 ecorrp= -0.73699641 ecorr= -0.99828621 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022\ 0.7455154 222220222/222202\2 -0.4144881 22222/222222\20220 -0.2179470 22222/2222222/02\\ 0.2176300 222/2/222\2222022\ -0.1641712 222/2022222222\220 0.1228853 222220222/22\2/22\ -0.1129892 2222/022222222/2\\ 0.1059333 22222222/22220022\ -0.0930856 222220222/22/2\22\ -0.0837798 222/202222222\0222 -0.0784406 22222/22\/222\0222 0.0673587 2222//22\22222022\ 0.0647453 222222222/222002\2 0.0606812 22222/22/\222\0222 0.0572120 22222022/2222\/22\ 0.0565442 2222//22/2222\\22\ 0.0547614 22222/222022\20222 0.0540562 2222/\22/2222/\22\ 0.0523626 222/222222222\0220 -0.0511469 2222/022\/2222\222 0.0507938 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00164447 -0.00338999 0.99097771 Singles 0.07214434 -0.18571362 -0.40037868 Pairs 0.16683172 -0.73699640 -1.58888523 Total 1.24062053 -0.92610002 -0.99828621 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.59125748 Nuclear energy 212.85767471 Kinetic energy 295.35552413 One electron energy -820.60984534 Two electron energy 312.16262695 Virial quotient -1.00079233 Correlation energy -0.99828621 !RSPT2 STATE 1.6 Energy -295.589543685940 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.407054060556 Correlation energy -1.01209398 !RSPT3 STATE 1.6 Energy -295.603351453204 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 19.59 500 610 700 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 * 2177.28 526.57 535.56 539.22 547.61 3.53 24.66 0.01 REAL TIME * 2204.31 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.603351453204 RS3 RS3 RS3 RS3 MULTI -295.60335145 -295.80235227 -295.60423328 -295.80191298 -294.59125748 ********************************************************************************************************************************** Molpro calculation terminated