Working directory : /state/partition1/1197329/molpro.pW44xleORm/ Global scratch directory : /state/partition1/1197329/molpro.pW44xleORm/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197329/molpro.pW44xleORm/ id : irsamc Nodes nprocs compute-15-2.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 ***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) states at S memory,2000,m file,2,c2n2_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.22784115 C 0.00000000 0.00000000 -1.22784115 N 0.00000000 0.00000000 3.56462559 N 0.00000000 0.00000000 -3.56462559} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,8,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,8,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.16 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) s 64 bit serial version DATE: 01-Feb-22 TIME: 22:51:31 ********************************************************************************************************************************** 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 c2n2_cas8_avtz_stv2.wfu assigned. Implementation=df Size= 21.63 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = 26.00000000 _PROGRAM = RS3 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.49247360 _LUMO = 2.20000000 _ELUMO = 0.06202274 _EMP2 = -185.13468470 _EMP3 = -185.15524853 _ENERGC = -185.09580206 _ENERGR = -184.61887980 _ENERGU = -185.09729088 _ENERGY = -185.15524853 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -184.71582502 _ENUC = 76.59035944 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -185.09580206 _VERSION = 0.20190010D+07 _DATE = 30-Jul-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOGEN/molpro.xml _PGROUP = D2h _TIME = 12:06:41 _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 _LZLZ(1:2) = -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.43 SEC DISK USED * 33.10 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 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 1.227841150 2 C 6.00 0.000000000 0.000000000 -1.227841150 3 N 7.00 0.000000000 0.000000000 3.564625590 4 N 7.00 0.000000000 0.000000000 -3.564625590 Bond lengths in Bohr (Angstrom) 1-2 2.455682300 1-3 2.336784440 2-4 2.336784440 ( 1.299491110) ( 1.236573072) ( 1.236573072) Bond angles 1-2-4 180.00000000 2-1-3 180.00000000 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 268 NUMBER OF SYMMETRY AOS: 232 NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au ) NUCLEAR REPULSION ENERGY 75.00731009 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.209E-03 0.110E-02 0.141E-02 0.186E-02 0.218E-02 0.331E-02 0.124E-01 0.202E-01 2 0.177E-02 0.132E-01 0.148E-01 0.380E-01 0.638E-01 0.755E-01 0.122E+00 0.261E+00 3 0.177E-02 0.132E-01 0.148E-01 0.380E-01 0.638E-01 0.755E-01 0.122E+00 0.261E+00 4 0.443E-01 0.171E+00 0.390E+00 0.467E+00 0.618E+00 0.797E+00 0.123E+01 0.178E+01 5 0.642E-05 0.274E-04 0.203E-03 0.459E-03 0.833E-03 0.218E-02 0.388E-02 0.147E-01 6 0.558E-03 0.148E-02 0.333E-02 0.698E-02 0.192E-01 0.473E-01 0.883E-01 0.109E+00 7 0.558E-03 0.148E-02 0.333E-02 0.698E-02 0.192E-01 0.473E-01 0.883E-01 0.109E+00 8 0.149E-01 0.353E-01 0.116E+00 0.262E+00 0.436E+00 0.529E+00 0.878E+00 0.106E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 135.266 MB (compressed) written to integral file ( 60.2%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.57 SEC, REAL TIME: 0.69 SEC SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 516 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.60 SEC FILE SIZES: FILE 1: 166.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 359.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 119.95 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 3.45 3.33 0.01 REAL TIME * 4.30 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** 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: 9 ( 5 0 0 0 4 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 468 (1252 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8 Number of states: 1 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 Wavefunction dump at record 2142.2 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: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual ) Total number of variables: 2929 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 8 42 0 -184.66650147 -184.67654925 -0.01004778 0.22549395 0.00013510 0.00026669 0.76E-01 0.29 2 5 24 0 -184.67660388 -184.67660571 -0.00000183 0.00251457 0.00002137 0.00000583 0.11E-02 0.53 3 7 21 0 -184.67660571 -184.67660571 -0.00000000 0.00000287 0.00000001 0.00000005 0.48E-05 0.79 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.82E-08) Final energy: -184.67660571 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99853 2.1 2.00000 0.00000 1 1 s 1.00053 3.1 2.00000 0.00000 1 2 s 0.65932 3 2 s 0.67961 3 1 pz -0.27534 4.1 2.00000 0.00000 1 2 s -0.65795 1 1 pz 0.73579 3 2 s 0.40063 5.1 2.00000 0.00000 1 1 pz -0.49976 3 2 s 0.51297 3 1 pz 0.74326 1.2 1.00000 0.00000 1 1 px 0.69304 3 1 px 0.55269 2.2 1.00000 0.00000 1 1 px -0.63529 3 1 px 0.86442 1.3 1.00000 0.00000 1 1 py 0.69304 3 1 py 0.55269 2.3 1.00000 0.00000 1 1 py -0.63529 3 1 py 0.86442 1.5 2.00000 0.00000 3 1 s 0.99904 2.5 2.00000 0.00000 1 1 s 0.99965 3.5 2.00000 0.00000 1 2 s 0.51031 1 1 pz 0.38402 3 2 s 0.75932 3 1 pz -0.28233 4.5 2.00000 0.00000 1 2 s -0.43040 1 1 pz -0.27200 3 2 s 0.56820 3 1 pz 0.70804 1.6 1.00000 0.00000 1 1 px 0.54063 3 1 px 0.73588 2.6 1.00000 0.00000 1 1 px 1.13919 3 1 px -0.88410 1.7 1.00000 0.00000 1 1 py 0.54063 3 1 py 0.73588 2.7 1.00000 0.00000 1 1 py 1.13919 3 1 py -0.88410 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.90534945 20 22 20 00 -0.15267815 22 20 00 20 -0.15267815 2a 2b b0 a0 -0.09433385 2b 2a a0 b0 -0.09433385 20 ba 20 ab -0.07462282 20 ab 20 ba -0.07462282 ab 20 ba 20 -0.07462282 ba 20 ab 20 -0.07462282 20 02 20 20 -0.06890547 02 20 20 20 -0.06890547 2b 2b a0 a0 0.05559878 2a 2a b0 b0 0.05559878 20 aa 20 bb 0.05165819 20 bb 20 aa 0.05165819 aa 20 bb 20 0.05165819 bb 20 aa 20 0.05165819 20 00 20 22 -0.05156268 00 20 22 20 -0.05156268 Energy: -184.78094393 CI Coefficients of symmetry 8 ============================= 2b 20 20 a0 -0.45744159 2a 20 20 b0 0.45744159 20 2a b0 20 -0.45744159 20 2b a0 20 0.45744159 20 b0 2a 20 0.07028190 20 a0 2b 20 -0.07028190 b0 20 20 2a -0.07028190 a0 20 20 2b 0.07028190 22 b0 a0 20 0.06323287 22 a0 b0 20 -0.06323287 b0 22 20 a0 -0.06323287 a0 22 20 b0 0.06323287 2b ab 20 a0 0.05689578 2a ba 20 b0 0.05689578 ba 2a b0 20 -0.05689578 ab 2b a0 20 -0.05689578 Energy: -184.57226748 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -184.780943932430 Nuclear energy 75.00731009 Kinetic energy 184.11268048 One electron energy -397.44245759 Two electron energy 137.65420357 Virial ratio 2.00362964 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -184.572267481575 Nuclear energy 75.00731009 Kinetic energy 184.53379057 One electron energy -397.49018970 Two electron energy 137.91061213 Virial ratio 2.00020851 !MCSCF STATE 1.8 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 2142.2 (density set 1) No non-zero expectation values Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <1.8|LZLZ|1.8> -0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64642 3 1 s 0.99853 2.1 2.00000 -11.33811 1 1 s 1.00054 3.1 2.00000 -1.25919 1 2 s 0.69837 3 2 s 0.66667 4.1 2.00000 -0.99539 1 2 s -0.60980 1 1 pz 0.74440 3 2 s 0.45466 5.1 2.00000 -0.61334 1 1 pz -0.51301 3 2 s 0.48410 3 1 pz 0.75339 1.2 1.92925 -0.56055 1 1 px 0.71669 3 1 px 0.51944 2.2 0.34717 -0.00091 1 1 px -0.60849 3 1 px 0.88480 1.3 1.92925 -0.56055 1 1 py 0.71669 3 1 py 0.51944 2.3 0.34717 -0.00091 1 1 py -0.60849 3 1 py 0.88480 1.5 2.00000 -15.64642 3 1 s 0.99903 2.5 2.00000 -11.33621 1 1 s 0.99964 3.5 2.00000 -1.22468 1 2 s 0.49723 1 1 pz 0.37573 3 2 s 0.77593 3 1 pz -0.26106 4.5 2.00000 -0.63370 1 2 s -0.44543 1 1 pz -0.28334 3 2 s 0.54528 3 1 pz 0.71615 1.6 1.67068 -0.41158 1 1 px 0.50977 3 1 px 0.75941 2.6 0.05290 0.36938 1 1 px 1.15334 3 1 px -0.86396 1.7 1.67068 -0.41158 1 1 py 0.50977 3 1 py 0.75941 2.7 0.05290 0.36938 1 1 py 1.15334 3 1 py -0.86396 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 2 1 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 1 1 2 2 1 1 1 1 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.90762178 20 22 20 00 -0.15224945 22 20 00 20 -0.15224945 2a 2b b0 a0 -0.09357858 2b 2a a0 b0 -0.09357858 20 ba 20 ab -0.07449650 20 ab 20 ba -0.07449650 ab 20 ba 20 -0.07449650 ba 20 ab 20 -0.07449650 02 20 20 20 -0.07046805 20 02 20 20 -0.07046805 2b 2b a0 a0 0.05458247 2a 2a b0 b0 0.05458247 20 bb 20 aa 0.05166996 20 aa 20 bb 0.05166996 aa 20 bb 20 0.05166996 bb 20 aa 20 0.05166996 20 00 20 22 -0.05157421 00 20 22 20 -0.05157421 Energy: -184.78094393 CI Coefficients of symmetry 8 ============================= 2b 20 20 a0 -0.46134256 2a 20 20 b0 0.46134256 20 2a b0 20 -0.46134256 20 2b a0 20 0.46134256 20 b0 2a 20 0.06804020 20 a0 2b 20 -0.06804020 b0 20 20 2a -0.06804020 a0 20 20 2b 0.06804020 22 a0 b0 20 -0.06415501 22 b0 a0 20 0.06415501 b0 22 20 a0 -0.06415501 a0 22 20 b0 0.06415501 Energy: -184.57226748 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.06 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 4.42 0.97 3.33 0.01 REAL TIME * 5.37 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.78094393 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 1902220 Number of doubly external configurations: 302594 Total number of contracted configurations: 2213562 Total number of uncontracted configurations: 125836024 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.00731009 Core energy: -193.70520477 Zeroth-order valence energy: -13.28376648 Zeroth-order total energy: -131.98166116 First-order energy: -52.79928277 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05536487 -0.01660946 -184.79755339 -0.01660946 -0.47174412 0.55D-01 0.68D-01 0.97 2 1 1 1.12678746 -0.51497615 -185.29592008 -0.49836669 0.00087809 0.85D-04 0.13D-03 1.72 3 1 1 1.12660312 -0.51558814 -185.29653208 -0.00061199 -0.00047041 0.95D-06 0.26D-06 2.47 4 1 1 1.12666577 -0.51560998 -185.29655391 -0.00002184 0.00000438 0.30D-08 0.39D-08 3.20 5 1 1 1.12666605 -0.51561009 -185.29655403 -0.00000011 -0.00000215 0.43D-10 0.17D-10 3.93 6 1 1 1.12666641 -0.51561019 -185.29655412 -0.00000010 0.00000002 0.27D-12 0.23D-12 4.66 Energies without level shift correction: 6 1 1 1.12666641 -0.47761027 -185.25855420 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00807140 0.00394786 Space S -0.15482639 0.05484845 Space P -0.31471248 0.06787009 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.3% S 26.0% 19.7% P 0.4% 31.1% 0.2% Initialization: 7.5% Other: 4.7% Total CPU: 4.7 seconds ===================================== gnormi= 1.00394786 gnorms= 0.05484845 gnormp= 0.06787009 gnorm= 1.12666641 ecorri= -0.00807140 ecorrs= -0.15482639 ecorrp= -0.31471248 ecorr= -0.51561019 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9076219 2222022222000 -0.1522489 2222220220020 -0.1522488 2222/2\22/0\0 0.1325744 222/\2022/\20 0.0973226 22220/\2220/\ 0.0973226 2222/2/22\0\0 0.0945400 222//2022\\20 0.0894952 22220//2220\\ 0.0894952 222/\/\222020 -0.0783332 222/\202220/\ 0.0782004 22220/\22/\20 0.0782003 2220220222020 -0.0704684 2222002222020 -0.0704684 2222000222022 -0.0515740 2220020222220 -0.0515740 222/02/222\\0 -0.0502828 2222//022\02\ -0.0502828 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 0.00394786 -0.00807139 0.49818301 Singles 0.05484845 -0.15482638 -0.33428955 Pairs 0.06787009 -0.31471247 -0.67950365 Total 1.12666641 -0.47761024 -0.51561019 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.78094393 Nuclear energy 75.00731009 Kinetic energy 184.55714991 One electron energy -397.28768278 Two electron energy 136.98381857 Virial quotient -1.00400637 Correlation energy -0.51561019 !RSPT2 STATE 1.1 Energy -185.296554121915 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> -185.253115425367 Correlation energy -0.53197976 !RSPT3 STATE 1.1 Energy -185.312923687796 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.06 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 35.85 31.43 0.97 3.33 0.01 REAL TIME * 37.30 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 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 -184.57226748 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.15D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1898980 Number of doubly external configurations: 302594 Total number of contracted configurations: 2210166 Total number of uncontracted configurations: 124795780 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.00731009 Core energy: -193.70520477 Zeroth-order valence energy: -12.66686249 Zeroth-order total energy: -131.36475718 First-order energy: -53.20751031 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06952739 -0.02085822 -184.59312570 -0.02085822 -0.50245852 0.70D-01 0.72D-01 0.85 2 1 1 1.14386712 -0.54919446 -185.12146194 -0.52833624 0.00113673 0.13D-03 0.16D-03 1.59 3 1 1 1.14351945 -0.54986537 -185.12213285 -0.00067091 -0.00053673 0.18D-05 0.51D-06 2.32 4 1 1 1.14360993 -0.54989691 -185.12216439 -0.00003154 0.00000937 0.11D-07 0.11D-07 3.04 5 1 1 1.14360955 -0.54989685 -185.12216433 0.00000007 -0.00000314 0.26D-09 0.73D-10 3.77 Energies without level shift correction: 5 1 1 1.14360955 -0.50681398 -185.07908146 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00720428 0.00355755 Space S -0.17454271 0.06854391 Space P -0.32506699 0.07150809 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.0% S 26.0% 20.7% P 0.5% 28.9% 0.5% Initialization: 5.6% Other: 4.8% Total CPU: 3.8 seconds ===================================== gnormi= 1.00355755 gnorms= 0.06854391 gnormp= 0.07150809 gnorm= 1.14360955 ecorri= -0.00720428 ecorrs= -0.17454271 ecorrp= -0.32506699 ecorr= -0.54989685 Reference coefficients greater than 0.0500000 ============================================= 222202/22\020 -0.6524449 2222/202220\0 0.6524289 222/02022202\ 0.0962246 22220/0222\20 -0.0962227 222/0222220\0 0.0907298 22222/022\020 -0.0907278 2222/\/2220\0 0.0880526 222//2\22\020 0.0864545 222022/22\020 0.0698899 2222/022220\0 -0.0698876 2222/222200\0 -0.0690215 222222/22\000 0.0690202 222/\/222\020 -0.0622671 2222/2022\/\0 0.0622196 222/\2/22\0/\ -0.0578898 2222/2022002\ -0.0559523 222202/222\00 0.0559508 222202/22/0\\ 0.0515707 2222/\/22200\ -0.0502177 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00355755 -0.00720426 0.53426357 Singles 0.06854391 -0.17454275 -0.37876026 Pairs 0.07150809 -0.32506706 -0.70540016 Total 1.14360955 -0.50681407 -0.54989685 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.57226748 Nuclear energy 75.00731009 Kinetic energy 184.77913560 One electron energy -397.07973125 Two electron energy 136.95025683 Virial quotient -1.00185643 Correlation energy -0.54989685 !RSPT2 STATE 1.8 Energy -185.122164328764 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -185.057828156398 Correlation energy -0.55529223 !RSPT3 STATE 1.8 Energy -185.127559709197 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.06 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 65.77 29.92 31.43 0.97 3.33 0.01 REAL TIME * 67.62 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.78094393 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 1902220 Number of doubly external configurations: 302594 Total number of contracted configurations: 2213562 Total number of uncontracted configurations: 125836024 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.00731009 Core energy: -193.70520477 Zeroth-order valence energy: -8.96436448 Zeroth-order total energy: -127.66225916 First-order energy: -57.11868477 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05209683 -0.01562905 -184.79657298 -0.01562905 -0.46690185 0.52D-01 0.68D-01 0.84 2 1 1 1.12226115 -0.50855566 -185.28949959 -0.49292661 0.00087133 0.73D-04 0.12D-03 1.60 3 1 1 1.12205302 -0.50911975 -185.29006368 -0.00056409 -0.00044425 0.81D-06 0.23D-06 2.34 4 1 1 1.12211002 -0.50913960 -185.29008353 -0.00001985 0.00000413 0.24D-08 0.33D-08 3.07 5 1 1 1.12211014 -0.50913966 -185.29008359 -0.00000006 -0.00000195 0.34D-10 0.13D-10 3.80 Energies without level shift correction: 5 1 1 1.12211014 -0.47250661 -185.25345055 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00776830 0.00360353 Space S -0.15149231 0.05157416 Space P -0.31324600 0.06693244 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.6% S 25.8% 19.5% P 0.8% 30.8% 0.3% Initialization: 5.5% Other: 4.7% Total CPU: 3.8 seconds ===================================== gnormi= 1.00360353 gnorms= 0.05157416 gnormp= 0.06693244 gnorm= 1.12211014 ecorri= -0.00776830 ecorrs= -0.15149231 ecorrp= -0.31324600 ecorr= -0.50913966 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9076219 2222022222000 -0.1522489 2222220220020 -0.1522488 2222/2\22/0\0 0.1325744 222/\2022/\20 0.0973226 22220/\2220/\ 0.0973226 2222/2/22\0\0 0.0945400 222//2022\\20 0.0894952 22220//2220\\ 0.0894952 222/\/\222020 -0.0783332 222/\202220/\ 0.0782004 22220/\22/\20 0.0782003 2220220222020 -0.0704684 2222002222020 -0.0704684 2222000222022 -0.0515740 2220020222220 -0.0515740 222/02/222\\0 -0.0502828 2222//022\02\ -0.0502828 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 0.00360353 -0.00776828 0.49239852 Singles 0.05157416 -0.15149231 -0.32647476 Pairs 0.06693244 -0.31324602 -0.67506342 Total 1.12211014 -0.47250661 -0.50913966 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.78094393 Nuclear energy 75.00731009 Kinetic energy 184.53242801 One electron energy -397.26315007 Two electron energy 136.96575639 Virial quotient -1.00410581 Correlation energy -0.50913966 !RSPT2 STATE 1.1 Energy -185.290083587506 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> -185.255242894814 Correlation energy -0.53221581 !RSPT3 STATE 1.1 Energy -185.313159746266 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.06 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 96.38 30.61 29.92 31.43 0.97 3.33 0.01 REAL TIME * 98.62 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 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 -184.57226748 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.15D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1898980 Number of doubly external configurations: 302594 Total number of contracted configurations: 2210166 Total number of uncontracted configurations: 124795780 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 75.00731009 Core energy: -193.70520477 Zeroth-order valence energy: -8.62594130 Zeroth-order total energy: -127.32383598 First-order energy: -57.24843150 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05870934 -0.01761280 -184.58988028 -0.01761280 -0.48843163 0.59D-01 0.70D-01 0.84 2 1 1 1.13046690 -0.53108903 -185.10335651 -0.51347623 0.00103060 0.90D-04 0.13D-03 1.58 3 1 1 1.13009593 -0.53163628 -185.10390376 -0.00054725 -0.00045280 0.10D-05 0.31D-06 2.33 4 1 1 1.13016975 -0.53166155 -185.10392903 -0.00002527 0.00000658 0.39D-08 0.48D-08 3.08 5 1 1 1.13016938 -0.53166147 -185.10392895 0.00000008 -0.00000221 0.63D-10 0.24D-10 3.82 Energies without level shift correction: 5 1 1 1.13016938 -0.49261065 -185.06487813 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00676034 0.00308626 Space S -0.16475581 0.05797709 Space P -0.32109451 0.06910603 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.6% S 25.9% 20.7% P 0.5% 29.6% 0.0% Initialization: 5.5% Other: 5.2% Total CPU: 3.8 seconds ===================================== gnormi= 1.00308626 gnorms= 0.05797709 gnormp= 0.06910603 gnorm= 1.13016938 ecorri= -0.00676034 ecorrs= -0.16475581 ecorrp= -0.32109451 ecorr= -0.53166147 Reference coefficients greater than 0.0500000 ============================================= 222202/22\020 -0.6524449 2222/202220\0 0.6524289 222/02022202\ 0.0962246 22220/0222\20 -0.0962227 222/0222220\0 0.0907298 22222/022\020 -0.0907278 2222/\/2220\0 0.0880526 222//2\22\020 0.0864545 222022/22\020 0.0698899 2222/022220\0 -0.0698876 2222/222200\0 -0.0690215 222222/22\000 0.0690202 222/\/222\020 -0.0622671 2222/2022\/\0 0.0622196 222/\2/22\0/\ -0.0578898 2222/2022002\ -0.0559523 222202/222\00 0.0559508 222202/22/0\\ 0.0515707 2222/\/22200\ -0.0502177 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00308626 -0.00676032 0.51706902 Singles 0.05797709 -0.16475582 -0.35563307 Pairs 0.06910603 -0.32109454 -0.69309742 Total 1.13016938 -0.49261068 -0.53166147 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.57226748 Nuclear energy 75.00731009 Kinetic energy 184.79720984 One electron energy -397.13667266 Two electron energy 137.02543362 Virial quotient -1.00165976 Correlation energy -0.53166147 !RSPT2 STATE 1.8 Energy -185.103928948898 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -185.061580782603 Correlation energy -0.55300715 !RSPT3 STATE 1.8 Energy -185.125274636022 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.06 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 126.51 30.13 30.61 29.92 31.43 0.97 3.33 0.01 REAL TIME * 129.18 SEC DISK USED * 364.13 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -185.125274636022 RS3 RS3 RS3 RS3 MULTI -185.12527464 -185.31315975 -185.12755971 -185.31292369 -184.57226748 ********************************************************************************************************************************** Molpro calculation terminated