Working directory : /state/partition2/1196082/molpro.AO8I7tu1Y7/ Global scratch directory : /state/partition2/1196082/molpro.AO8I7tu1Y7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1196082/molpro.AO8I7tu1Y7/ 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 ***,tetrazine, CASPT3(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation memory,2000,m file,2,tetra_sa2cas6_avtz_b2u.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,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} 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(6,6)/aug-cc-pVTZ 1Ag,1B2u calculation 64 bit serial version DATE: 23-Jan-22 TIME: 21:54:52 ********************************************************************************************************************************** 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_sa2cas6_avtz_b2u.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) = -294.78751184 -294.60247831 _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 = -0.53547804 _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 0.02 REAL TIME * 0.18 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: 7.52 SEC, REAL TIME: 9.06 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.78 SEC, REAL TIME: 3.44 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 * 25.13 25.01 0.02 REAL TIME * 28.59 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: 18 ( 6 0 4 0 5 0 3 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 52 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 40 (96 determinants, 400 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: 1060 ( 0 closed/active, 896 closed/virtual, 0 active/active, 164 active/virtual ) Total number of variables: 1260 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 4 4 0 -294.69499507 -294.69499507 0.00000000 0.00000003 0.00000001 0.00000000 0.26E-07 1.71 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-08) Final energy: -294.69499507 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99922 2.1 2.00000 0.00000 1 1 s 1.00026 3.1 2.00000 0.00000 1 2 s 0.40059 3 2 s 0.77557 4.1 2.00000 0.00000 1 2 s 0.66426 3 2 s -0.30193 3 1 py -0.34223 3 1 pz 0.51239 7 1 s 0.35283 5.1 2.00000 0.00000 1 1 pz 0.53989 3 2 s 0.25100 3 1 py 0.55603 7 1 s 0.50250 7 3 s -0.28173 6.1 2.00000 0.00000 1 1 pz -0.36504 3 2 s 0.27878 3 1 pz 0.76105 7 1 s -0.55892 7 3 s 0.27099 1.2 1.00000 0.00000 1 1 px 0.45700 3 1 px 0.67340 2.2 1.00000 0.00000 1 1 px 0.87800 3 1 px -0.67278 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 3 2 s 0.89065 3.3 2.00000 0.00000 1 1 py 0.57456 3 1 py -0.44920 3 1 pz 0.68419 4.3 2.00000 0.00000 3 1 py 0.73931 3 1 pz 0.53757 1.4 1.00000 0.00000 3 1 px 0.87620 1.5 2.00000 0.00000 3 1 s 0.99919 2.5 2.00000 0.00000 1 1 s 1.00068 3.5 2.00000 0.00000 1 2 s 0.69401 3 2 s 0.61711 4.5 2.00000 0.00000 1 2 s 0.27843 1 1 pz 0.64369 3 2 s -0.39773 7 1 s 0.78416 7 3 s -0.44502 5.5 2.00000 0.00000 1 2 s -0.39370 1 1 pz 0.29649 3 2 s 0.55253 3 4 s 0.32304 3 5 s 0.60548 3 1 py 0.70884 1.6 1.00000 0.00000 1 1 px 0.71805 3 1 px 0.53999 2.6 1.00000 0.00000 1 1 px -0.73995 3 1 px 1.08437 1.7 2.00000 0.00000 3 1 s 0.99834 2.7 2.00000 0.00000 1 1 py 0.51150 3 2 s 0.80250 3 1 pz 0.29973 3 3 pz -0.28308 3.7 2.00000 0.00000 1 1 py -0.47984 3 2 s 0.38241 3 5 s 0.34500 3 1 py 0.87681 1.8 1.00000 0.00000 3 1 px 1.05850 CI Coefficients of symmetry 1 ============================= 20 2 20 0 0.92287139 20 0 20 2 -0.17900496 22 2 00 0 -0.13985382 2a b a0 b 0.11499386 2b a b0 a 0.11499386 2a b b0 a -0.08217411 2b a a0 b -0.08217411 a0 b 2a b 0.07711558 b0 a 2b a 0.07711558 ab 2 ba 0 -0.06735894 ba 2 ab 0 -0.06735894 b0 a 2a b -0.05591290 a0 b 2b a -0.05591290 20 2 00 2 -0.05590515 Energy: -294.78751184 CI Coefficients of symmetry 3 ============================= 20 2 b0 a -0.51432254 20 2 a0 b 0.51432254 2b a 20 0 -0.34175981 2a b 20 0 0.34175981 b0 a 20 2 0.13919674 a0 b 20 2 -0.13919674 20 2 0a b -0.12313809 20 2 0b a 0.12313809 bb 2 a0 a 0.11753915 aa 2 b0 b 0.11753915 20 0 2a b 0.10717624 20 0 2b a -0.10717624 ab 2 b0 a -0.10151533 ba 2 a0 b -0.10151533 2b a ba 0 0.09981323 2a b ab 0 0.09981323 b2 a 20 0 -0.09343741 a2 b 20 0 0.09343741 2a a bb 0 -0.08961918 2b b aa 0 -0.08961918 20 0 a2 b -0.06098541 20 0 b2 a 0.06098541 02 2 a0 b -0.05992296 02 2 b0 a 0.05992296 0b a 20 2 0.05933371 0a b 20 2 -0.05933371 Energy: -294.60247831 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.787511836103 Nuclear energy 212.85767471 Kinetic energy 294.33870999 One electron energy -820.97295317 Two electron energy 313.32776663 Virial ratio 2.00152478 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -294.602478309770 Nuclear energy 212.85767471 Kinetic energy 294.94540931 One electron energy -820.94502037 Two electron energy 313.48486736 Virial ratio 1.99883731 !MCSCF STATE 1.3 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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.535478093293 au = -1.360960412351 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64234 3 1 s 0.99922 2.1 2.00000 -11.32597 1 1 s 1.00026 3.1 2.00000 -1.43361 1 2 s 0.40059 3 2 s 0.77557 4.1 2.00000 -0.95422 1 2 s 0.66426 3 2 s -0.30193 3 1 py -0.34223 3 1 pz 0.51239 7 1 s 0.35283 5.1 2.00000 -0.74591 1 1 pz 0.53989 3 2 s 0.25100 3 1 py 0.55603 7 1 s 0.50250 7 3 s -0.28173 6.1 2.00000 -0.52000 1 1 pz -0.36504 3 2 s 0.27878 3 1 pz 0.76105 7 1 s -0.55892 7 3 s 0.27099 1.2 1.89697 -0.61573 1 1 px 0.44099 3 1 px 0.68550 2.2 0.25292 0.07754 1 1 px 0.88615 3 1 px -0.66044 1.3 2.00000 -15.64238 3 1 s 0.99928 2.3 2.00000 -1.32925 3 2 s 0.89065 3.3 2.00000 -0.78371 1 1 py 0.57456 3 1 py -0.44920 3 1 pz 0.68419 4.3 2.00000 -0.55733 3 1 py 0.73931 3 1 pz 0.53757 1.4 1.72231 -0.45779 3 1 px 0.87620 1.5 2.00000 -15.64152 3 1 s 0.99919 2.5 2.00000 -11.32600 1 1 s 1.00068 3.5 2.00000 -1.18299 1 2 s 0.69401 3 2 s 0.61711 4.5 2.00000 -0.69480 1 2 s 0.27843 1 1 pz 0.64369 3 2 s -0.39773 7 1 s 0.78416 7 3 s -0.44502 5.5 2.00000 -0.52629 1 2 s -0.39370 1 1 pz 0.29649 3 2 s 0.55253 3 4 s 0.32304 3 5 s 0.60548 3 1 py 0.70884 1.6 1.58304 -0.38269 1 1 px 0.70689 3 1 px 0.55616 2.6 0.09156 0.31388 1 1 px -0.75062 3 1 px 1.07617 1.7 2.00000 -15.64154 3 1 s 0.99834 2.7 2.00000 -1.01985 1 1 py 0.51150 3 2 s 0.80250 3 1 pz 0.29973 3 3 pz -0.28308 3.7 2.00000 -0.41120 1 1 py -0.47984 3 2 s 0.38241 3 5 s 0.34500 3 1 py 0.87681 1.8 0.45320 -0.00728 3 1 px 1.05850 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 ============================= 20 2 20 0 0.92362434 20 0 20 2 -0.17899660 22 2 00 0 -0.13985382 2a b a0 b 0.11502207 2b a b0 a 0.11502207 2a b b0 a -0.08219247 2b a a0 b -0.08219247 b0 a 2b a 0.07713607 a0 b 2a b 0.07713607 ab 2 ba 0 -0.06780537 ba 2 ab 0 -0.06780537 20 2 00 2 -0.05623753 a0 b 2b a -0.05593221 b0 a 2a b -0.05593221 Energy: -294.78751184 CI Coefficients of symmetry 3 ============================= 20 2 a0 b 0.51068240 20 2 b0 a -0.51068240 2b a 20 0 -0.34496184 2a b 20 0 0.34496184 b0 a 20 2 0.13882364 a0 b 20 2 -0.13882364 20 2 0a b -0.13077324 20 2 0b a 0.13077324 aa 2 b0 b 0.11713480 bb 2 a0 a 0.11713480 ba 2 a0 b -0.11167079 ab 2 b0 a -0.11167079 20 0 2a b 0.10761849 20 0 2b a -0.10761849 2b a ba 0 0.09427474 2a b ab 0 0.09427474 2a a bb 0 -0.09001215 2b b aa 0 -0.09001215 b2 a 20 0 -0.08740935 a2 b 20 0 0.08740935 0a b 20 2 -0.06220374 0b a 20 2 0.06220374 20 0 b2 a 0.05908968 20 0 a2 b -0.05908968 02 2 a0 b -0.05792611 02 2 b0 a 0.05792611 Energy: -294.60247831 ********************************************************************************************************************************** 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 * 28.18 3.04 25.01 0.02 REAL TIME * 31.99 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: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1.18 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78751184 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1074516 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2899202 Total number of uncontracted configurations: 133147590 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34705184 Zeroth-order valence energy: -23.24168748 Zeroth-order total energy: -158.73106462 First-order energy: -136.05644722 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.07404054 -0.02221216 -294.80972400 -0.02221216 -0.92816531 0.74D-01 0.17D+00 2.21 2 1 1 1.24390665 -1.00531603 -295.79282787 -0.98310387 0.00112358 0.56D-04 0.14D-03 3.06 3 1 1 1.24359872 -1.00578718 -295.79329901 -0.00047114 -0.00043428 0.69D-06 0.14D-06 3.92 4 1 1 1.24363823 -1.00580091 -295.79331274 -0.00001373 0.00000395 0.10D-08 0.21D-08 4.76 5 1 1 1.24363783 -1.00580077 -295.79331260 0.00000014 -0.00000143 0.16D-10 0.44D-11 5.62 6 1 1 1.24363797 -1.00580080 -295.79331264 -0.00000004 0.00000001 0.51D-13 0.65D-13 6.47 Energies without level shift correction: 6 1 1 1.24363797 -0.93270941 -295.72022125 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00692554 0.00351138 Space S -0.18689009 0.07314385 Space P -0.73889379 0.16698275 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.3% S 14.7% 8.2% P 0.3% 37.2% 2.8% Initialization: 26.0% Other: 4.5% Total CPU: 6.5 seconds ===================================== gnormi= 1.00351138 gnorms= 0.07314385 gnormp= 0.16698275 gnorm= 1.24363797 ecorri= -0.00692554 ecorrs= -0.18689009 ecorrp= -0.73889379 ecorr= -1.00580080 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9236243 22222/222\222/022\ 0.1972148 222220222022220222 -0.1789965 222222222222200220 -0.1398536 2222/0222\2222/22\ 0.1330685 2222/\2222222/\220 0.0875990 2222//2222222\\220 0.0831586 22222/222/222\022\ -0.0568622 222220222222200222 -0.0562370 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 0.00351138 -0.00692553 0.99086428 Singles 0.07314385 -0.18689008 -0.40307130 Pairs 0.16698275 -0.73889378 -1.59359378 Total 1.24363797 -0.93270939 -1.00580080 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78751184 Nuclear energy 212.85767471 Kinetic energy 294.99219277 One electron energy -820.50849467 Two electron energy 311.85750732 Virial quotient -1.00271573 Correlation energy -1.00580080 !RSPT2 STATE 1.1 Energy -295.793312639370 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> -295.601976081890 Correlation energy -1.01289866 !RSPT3 STATE 1.1 Energy -295.800410495143 ********************************************************************************************************************************** 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 * 75.48 47.30 3.04 25.01 0.02 REAL TIME * 80.26 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 32 conf 40 CSFs N elec internal: 8595 conf 17737 CSFs N-1 el internal: 9906 conf 36330 CSFs N-2 el internal: 3833 conf 21953 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.60247831 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 36330 Number of internal configurations: 3780 Number of singly external configurations: 1042306 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2866876 Total number of uncontracted configurations: 128458813 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34705184 Zeroth-order valence energy: -22.48604665 Zeroth-order total energy: -157.97542378 First-order energy: -136.62705453 Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 456595 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 1.08221895 -0.02466569 -294.62714400 -0.02466569 -0.93217459 0.82D-01 0.17D+00 0.68 2 1 1 1.25752196 -1.01251970 -295.61499801 -0.98785401 0.00106246 0.93D-04 0.13D-03 1.53 3 1 1 1.25710146 -1.01294538 -295.61542369 -0.00042569 -0.00038461 0.11D-05 0.24D-06 2.35 4 1 1 1.25716489 -1.01296666 -295.61544497 -0.00002128 0.00000506 0.38D-08 0.42D-08 3.17 5 1 1 1.25716528 -1.01296679 -295.61544510 -0.00000013 -0.00000166 0.77D-10 0.19D-10 3.98 6 1 1 1.25716561 -1.01296689 -295.61544520 -0.00000010 0.00000003 0.50D-12 0.39D-12 4.81 Energies without level shift correction: 6 1 1 1.25716561 -0.93581721 -295.53829552 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00637184 0.00367508 Space S -0.17847584 0.08115538 Space P -0.75096952 0.17233515 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.1% S 19.5% 10.4% P 0.4% 48.4% 4.0% Initialization: 3.5% Other: 5.6% Total CPU: 4.8 seconds ===================================== gnormi= 1.00367508 gnorms= 0.08115538 gnormp= 0.17233515 gnorm= 1.25716561 ecorri= -0.00637184 ecorrs= -0.17847584 ecorrp= -0.75096952 ecorr= -1.01296689 Reference coefficients greater than 0.0500000 ============================================= 2222202222222/022\ 0.7222140 22222/222\22220220 0.4878497 2222//2222222\022\ 0.2028833 2222/0222\22220222 -0.1963262 22222022222220/22\ -0.1849415 22222/222/222\\220 -0.1559056 22222022202222/22\ 0.1521954 2222/2222\22220220 0.1236155 2222/\2222222/022\ 0.1062068 22222/222\222/\220 0.0985371 22220/222\22220222 -0.0879693 2222202220222/222\ -0.0835654 2222022222222/022\ -0.0819201 22222/222\22202220 -0.0693146 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00367508 -0.00637184 0.99917258 Singles 0.08115538 -0.17847584 -0.38637913 Pairs 0.17233515 -0.75096951 -1.62576035 Total 1.25716561 -0.93581719 -1.01296689 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.60247831 Nuclear energy 212.85767471 Kinetic energy 295.49460508 One electron energy -820.38500591 Two electron energy 311.91188600 Virial quotient -1.00040894 Correlation energy -1.01296689 !RSPT2 STATE 1.3 Energy -295.615445199867 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -295.402458979082 Correlation energy -1.00570818 !RSPT3 STATE 1.3 Energy -295.608186486951 ********************************************************************************************************************************** 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 * 120.92 45.44 47.30 3.04 25.01 0.02 REAL TIME * 126.53 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: 42 conf 52 CSFs N elec internal: 8673 conf 17815 CSFs N-1 el internal: 11022 conf 37530 CSFs N-2 el internal: 4782 conf 22746 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78751184 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-03 Number of N-2 electron functions: 324 Number of N-1 electron functions: 37530 Number of internal configurations: 3896 Number of singly external configurations: 1074516 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2899202 Total number of uncontracted configurations: 133147590 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34705184 Zeroth-order valence energy: -15.88582560 Zeroth-order total energy: -151.37520273 First-order energy: -143.41230910 Diagonal Coupling coefficients finished. Storage: 3254572 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 464488 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 1.06917292 -0.02075188 -294.80826371 -0.02075188 -0.92161234 0.69D-01 0.17D+00 0.73 2 1 1 1.23794384 -0.99688996 -295.78440180 -0.97613809 0.00107713 0.50D-04 0.12D-03 1.58 3 1 1 1.23764115 -0.99732303 -295.78483487 -0.00043307 -0.00040339 0.57D-06 0.12D-06 2.44 4 1 1 1.23767827 -0.99733584 -295.78484767 -0.00001280 0.00000355 0.84D-09 0.17D-08 3.31 5 1 1 1.23767784 -0.99733569 -295.78484753 0.00000015 -0.00000126 0.12D-10 0.37D-11 4.18 6 1 1 1.23767797 -0.99733572 -295.78484756 -0.00000003 0.00000001 0.39D-13 0.48D-13 5.02 Energies without level shift correction: 6 1 1 1.23767797 -0.92603233 -295.71354417 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00667813 0.00322114 Space S -0.18189908 0.06835427 Space P -0.73745513 0.16610256 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.4% S 19.9% 10.2% P 0.4% 48.8% 3.6% Initialization: 3.6% Other: 5.2% Total CPU: 5.0 seconds ===================================== gnormi= 1.00322114 gnorms= 0.06835427 gnormp= 0.16610256 gnorm= 1.23767797 ecorri= -0.00667813 ecorrs= -0.18189908 ecorrp= -0.73745513 ecorr= -0.99733572 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9236243 22222/222\222/022\ 0.1972148 222220222022220222 -0.1789965 222222222222200220 -0.1398536 2222/0222\2222/22\ 0.1330685 2222/\2222222/\220 0.0875990 2222//2222222\\220 0.0831586 22222/222/222\022\ -0.0568622 222220222222200222 -0.0562370 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 0.00322114 -0.00667813 0.98295103 Singles 0.06835427 -0.18189908 -0.39181018 Pairs 0.16610256 -0.73745511 -1.58847658 Total 1.23767797 -0.92603232 -0.99733572 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78751184 Nuclear energy 212.85767471 Kinetic energy 294.98607409 One electron energy -820.51571941 Two electron energy 311.87319714 Virial quotient -1.00270783 Correlation energy -0.99733572 !RSPT2 STATE 1.1 Energy -295.784847558355 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> -295.606197639510 Correlation energy -1.01326938 !RSPT3 STATE 1.1 Energy -295.800781212349 ********************************************************************************************************************************** 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 * 166.78 45.86 45.44 47.30 3.04 25.01 0.02 REAL TIME * 173.26 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: 3 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 32 conf 40 CSFs N elec internal: 8595 conf 17737 CSFs N-1 el internal: 9906 conf 36330 CSFs N-2 el internal: 3833 conf 21953 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 6 ( 0 2 0 1 0 2 0 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.60247831 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 36330 Number of internal configurations: 3780 Number of singly external configurations: 1042306 Number of doubly external configurations: 1820790 Total number of contracted configurations: 2866876 Total number of uncontracted configurations: 128458813 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-02 FXMAX= 0.40D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34705184 Zeroth-order valence energy: -15.44754185 Zeroth-order total energy: -150.93691898 First-order energy: -143.66555933 Diagonal Coupling coefficients finished. Storage: 3110270 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 456595 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 1.06492677 -0.01947803 -294.62195634 -0.01947803 -0.91319072 0.65D-01 0.17D+00 0.69 2 1 1 1.23670841 -0.98708973 -295.58956804 -0.96761170 0.00093549 0.63D-04 0.95D-04 1.53 3 1 1 1.23622233 -0.98738991 -295.58986822 -0.00030018 -0.00030874 0.54D-06 0.15D-06 2.36 4 1 1 1.23627440 -0.98740707 -295.58988538 -0.00001717 0.00000337 0.13D-08 0.19D-08 3.19 5 1 1 1.23627430 -0.98740703 -295.58988534 0.00000005 -0.00000110 0.18D-10 0.62D-11 4.02 Energies without level shift correction: 5 1 1 1.23627430 -0.91652474 -295.51900305 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00577696 0.00288619 Space S -0.16485331 0.06416351 Space P -0.74589446 0.16922460 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 19.4% 10.2% P 0.5% 46.3% 3.7% Initialization: 4.2% Other: 5.7% Total CPU: 4.0 seconds ===================================== gnormi= 1.00288619 gnorms= 0.06416351 gnormp= 0.16922460 gnorm= 1.23627430 ecorri= -0.00577696 ecorrs= -0.16485331 ecorrp= -0.74589446 ecorr= -0.98740703 Reference coefficients greater than 0.0500000 ============================================= 2222202222222/022\ 0.7222140 22222/222\22220220 0.4878497 2222//2222222\022\ 0.2028833 2222/0222\22220222 -0.1963262 22222022222220/22\ -0.1849415 22222/222/222\\220 -0.1559056 22222022202222/22\ 0.1521954 2222/2222\22220220 0.1236155 2222/\2222222/022\ 0.1062068 22222/222\222/\220 0.0985371 22220/222\22220222 -0.0879693 2222202220222/222\ -0.0835654 2222022222222/022\ -0.0819201 22222/222\22202220 -0.0693146 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00288619 -0.00577695 0.97495956 Singles 0.06416351 -0.16485332 -0.35520552 Pairs 0.16922460 -0.74589447 -1.60716107 Total 1.23627430 -0.91652474 -0.98740703 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.60247831 Nuclear energy 212.85767471 Kinetic energy 295.51322751 One electron energy -820.45085983 Two electron energy 312.00329979 Virial quotient -1.00025941 Correlation energy -0.98740703 !RSPT2 STATE 1.3 Energy -295.589885339223 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -295.415429861919 Correlation energy -1.00503129 !RSPT3 STATE 1.3 Energy -295.607509603926 ********************************************************************************************************************************** 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 * 213.22 46.43 45.86 45.44 47.30 3.04 25.01 0.02 REAL TIME * 220.49 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.607509603926 RS3 RS3 RS3 RS3 MULTI -295.60750960 -295.80078121 -295.60818649 -295.80041050 -294.60247831 ********************************************************************************************************************************** Molpro calculation terminated