Working directory : /state/partition1/1197328/molpro.BMqpZK0kfU/ Global scratch directory : /state/partition1/1197328/molpro.BMqpZK0kfU/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197328/molpro.BMqpZK0kfU/ 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= 0.00 sec ***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Sigma(+)(u) sta memory,2000,m file,2,c2n2_cas8_avtz_stv2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.30401924 C 0.00000000 0.00000000 -1.30401924 N 0.00000000 0.00000000 3.49784121 N 0.00000000 0.00000000 -3.49784121} 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,26,5,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.15 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 triplet Sigma 64 bit serial version DATE: 01-Feb-22 TIME: 22:45:29 ********************************************************************************************************************************** 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 = -185.07792821 _EMP3 = -185.09956516 _ENERGC = -185.03718080 _ENERGR = -184.54829713 _ENERGU = -185.03964664 _ENERGY = -185.09956516 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -184.67950661 _ENUC = 76.59035944 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -185.03718080 _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 * 0.13 0.02 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 1.304019240 2 C 6.00 0.000000000 0.000000000 -1.304019240 3 N 7.00 0.000000000 0.000000000 3.497841210 4 N 7.00 0.000000000 0.000000000 -3.497841210 Bond lengths in Bohr (Angstrom) 1-2 2.608038480 1-3 2.193821970 2-4 2.193821970 ( 1.380114529) ( 1.160920591) ( 1.160920591) Bond angles 1-2-4 179.99999829 2-1-3 179.99999829 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 76.59035944 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 0.196E-03 0.104E-02 0.134E-02 0.158E-02 0.228E-02 0.304E-02 0.124E-01 0.189E-01 2 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00 3 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00 4 0.385E-01 0.160E+00 0.381E+00 0.467E+00 0.552E+00 0.786E+00 0.122E+01 0.180E+01 5 0.666E-05 0.306E-04 0.201E-03 0.479E-03 0.840E-03 0.203E-02 0.395E-02 0.136E-01 6 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00 7 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00 8 0.154E-01 0.367E-01 0.105E+00 0.259E+00 0.441E+00 0.530E+00 0.879E+00 0.108E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 136.315 MB (compressed) written to integral file ( 60.8%) 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: 0.56 SEC, REAL TIME: 0.69 SEC SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.60 SEC FILE SIZES: FILE 1: 167.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 360.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 120.80 500 700 610 900 950 970 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 * 3.43 3.30 0.02 REAL TIME * 4.29 SEC DISK USED * 365.13 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=Triplet Space symmetry=5 Number of states: 1 Number of CSFs: 592 (784 determinants, 3136 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: 2497 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 43 0 -184.71505843 -184.71582536 -0.00076693 0.02186601 0.00007376 0.00003395 0.48E-01 0.30 2 5 21 0 -184.71582501 -184.71582502 -0.00000001 0.00012227 0.00000084 0.00000022 0.72E-04 0.56 3 6 10 0 -184.71582502 -184.71582502 0.00000000 0.00000009 0.00000000 0.00000001 0.12E-06 0.81 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.46E-08) Final energy: -184.71582502 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99877 2.1 2.00000 0.00000 1 1 s 1.00037 3.1 2.00000 0.00000 1 2 s 0.67224 1 1 pz 0.25155 3 2 s 0.69041 3 1 pz -0.28670 4.1 2.00000 0.00000 1 2 s -0.62425 1 1 pz 0.71857 3 2 s 0.39461 5.1 2.00000 0.00000 1 1 pz -0.48985 3 2 s 0.48716 3 1 pz 0.77298 1.2 1.00000 0.00000 1 1 px 0.70023 3 1 px 0.55507 2.2 1.00000 0.00000 1 1 px -0.64120 3 1 px 0.88314 1.3 1.00000 0.00000 1 1 py 0.70023 3 1 py 0.55507 2.3 1.00000 0.00000 1 1 py -0.64120 3 1 py 0.88314 1.5 2.00000 0.00000 3 1 s 0.99953 2.5 2.00000 0.00000 1 1 s 0.99895 3.5 2.00000 0.00000 1 2 s 0.52835 1 1 pz 0.41171 1 3 pz -0.31318 3 2 s 0.76770 3 1 pz -0.30226 4.5 2.00000 0.00000 1 2 s -0.43026 1 1 pz -0.27787 3 2 s 0.54566 3 1 pz 0.73586 1.6 1.00000 0.00000 1 1 px 0.56111 3 1 px 0.74410 2.6 1.00000 0.00000 1 1 px 1.13047 3 1 px -0.87424 1.7 1.00000 0.00000 1 1 py 0.56111 3 1 py 0.74410 2.7 1.00000 0.00000 1 1 py 1.13047 3 1 py -0.87424 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.92833623 22 20 00 20 -0.11605322 20 22 20 00 -0.11605322 2b 2a a0 b0 -0.07486099 2a 2b b0 a0 -0.07486099 02 20 20 20 -0.07065095 20 02 20 20 -0.07065095 ab 20 ba 20 -0.06923510 ba 20 ab 20 -0.06923510 20 ba 20 ab -0.06923510 20 ab 20 ba -0.06923510 aa 20 bb 20 0.05301138 bb 20 aa 20 0.05301138 20 bb 20 aa 0.05301138 20 aa 20 bb 0.05301138 Energy: -184.81277024 CI Coefficients of symmetry 5 ============================= 2a 20 a0 20 0.63591299 20 2a 20 a0 0.63591299 a0 20 2a 20 0.19235911 20 a0 20 2a 0.19235911 2a 22 a0 00 -0.09988279 22 2a 00 a0 -0.09988279 a2 20 0a 20 -0.06163012 20 a2 20 0a -0.06163012 2a ba a0 ab -0.05963513 ba 2a ab a0 -0.05963513 a2 20 a0 20 0.05768228 20 a2 20 a0 0.05768228 2a ab a0 ba -0.05404647 ab 2a ba a0 -0.05404647 2a 02 a0 20 -0.05276400 02 2a 20 a0 -0.05276400 Energy: -184.61887980 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -184.812770241965 Nuclear energy 76.59035944 Kinetic energy 184.57012163 One electron energy -400.69844615 Two electron energy 139.29531647 Virial ratio 2.00131467 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -184.618879799615 Nuclear energy 76.59035944 Kinetic energy 185.06530672 One electron energy -400.61822327 Two electron energy 139.40898404 Virial ratio 1.99758773 !MCSCF STATE 1.5 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 <1.5|LZLZ|1.5> -0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62256 3 1 s 0.99877 2.1 2.00000 -11.32518 1 1 s 1.00037 3.1 2.00000 -1.28715 1 2 s 0.67139 1 1 pz 0.25186 3 2 s 0.69125 3 1 pz -0.28607 4.1 2.00000 -0.95304 1 2 s -0.62546 1 1 pz 0.71719 3 2 s 0.39500 5.1 2.00000 -0.61050 1 1 pz -0.49170 3 2 s 0.48566 3 1 pz 0.77335 1.2 1.92344 -0.56802 1 1 px 0.70043 3 1 px 0.55479 2.2 0.31159 0.05005 1 1 px -0.64098 3 1 px 0.88332 1.3 1.92344 -0.56802 1 1 py 0.70043 3 1 py 0.55479 2.3 0.31159 0.05005 1 1 py -0.64098 3 1 py 0.88332 1.5 2.00000 -15.62257 3 1 s 0.99953 2.5 2.00000 -11.32398 1 1 s 0.99895 3.5 2.00000 -1.26307 1 2 s 0.52788 1 1 pz 0.41140 1 3 pz -0.31325 3 2 s 0.76830 3 1 pz -0.30144 4.5 2.00000 -0.62781 1 2 s -0.43085 1 1 pz -0.27833 3 2 s 0.54480 3 1 pz 0.73619 1.6 1.69808 -0.44314 1 1 px 0.56145 3 1 px 0.74384 2.6 0.06689 0.38611 1 1 px 1.13030 3 1 px -0.87446 1.7 1.69808 -0.44314 1 1 py 0.56145 3 1 py 0.74384 2.7 0.06689 0.38611 1 1 py 1.13030 3 1 py -0.87446 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 0.92834822 22 20 00 20 -0.11605108 20 22 20 00 -0.11605108 2b 2a a0 b0 -0.07485879 2a 2b b0 a0 -0.07485879 02 20 20 20 -0.07065403 20 02 20 20 -0.07065403 ab 20 ba 20 -0.06923914 ba 20 ab 20 -0.06923914 20 ba 20 ab -0.06923914 20 ab 20 ba -0.06923914 aa 20 bb 20 0.05301180 bb 20 aa 20 0.05301180 20 bb 20 aa 0.05301180 20 aa 20 bb 0.05301180 Energy: -184.81277024 CI Coefficients of symmetry 5 ============================= 20 2a 20 a0 0.63591368 2a 20 a0 20 0.63591368 a0 20 2a 20 0.19235829 20 a0 20 2a 0.19235829 22 2a 00 a0 -0.09988279 2a 22 a0 00 -0.09988279 a2 20 0a 20 -0.06163157 20 a2 20 0a -0.06163157 ba 2a ab a0 -0.05963274 2a ba a0 ab -0.05963274 20 a2 20 a0 0.05743010 a2 20 a0 20 0.05743010 ab 2a ba a0 -0.05404473 2a ab a0 ba -0.05404473 02 2a 20 a0 -0.05276608 2a 02 a0 20 -0.05276608 Energy: -184.61887980 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 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 * 4.44 1.01 3.30 0.02 REAL TIME * 5.40 SEC DISK USED * 365.13 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.81277024 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50238626 Zeroth-order valence energy: -13.51196097 Zeroth-order total energy: -131.42398780 First-order energy: -53.38878244 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 1.04908126 -0.01472438 -184.82749462 -0.01472438 -0.46334474 0.49D-01 0.67D-01 0.91 2 1 1 1.11925599 -0.50433782 -185.31710807 -0.48961345 0.00083965 0.92D-04 0.13D-03 1.65 3 1 1 1.11911993 -0.50501229 -185.31778253 -0.00067446 -0.00048988 0.10D-05 0.33D-06 2.39 4 1 1 1.11918819 -0.50503621 -185.31780645 -0.00002393 0.00000512 0.37D-08 0.42D-08 3.13 5 1 1 1.11918849 -0.50503634 -185.31780658 -0.00000013 -0.00000231 0.49D-10 0.21D-10 3.86 6 1 1 1.11918890 -0.50503644 -185.31780669 -0.00000011 0.00000003 0.32D-12 0.27D-12 4.59 Energies without level shift correction: 6 1 1 1.11918890 -0.46927977 -185.28205002 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00810411 0.00385924 Space S -0.14525388 0.04864106 Space P -0.31592178 0.06668861 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.2% S 25.5% 20.0% P 0.4% 31.6% 1.1% Initialization: 7.4% Other: 4.8% Total CPU: 4.6 seconds ===================================== gnormi= 1.00385924 gnorms= 0.04864106 gnormp= 0.06668861 gnorm= 1.11918890 ecorri= -0.00810411 ecorrs= -0.14525388 ecorrp= -0.31592178 ecorr= -0.50503644 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9283483 2222022222000 -0.1160505 2222220220020 -0.1160504 2222/2\22/0\0 0.1011734 222//2022\\20 0.0918195 22220//2220\\ 0.0918194 222/\2022/\20 0.0854661 22220/\2220/\ 0.0854660 2222/2/22\0\0 0.0840803 222/\/\222020 -0.0769329 22220/\22/\20 0.0757174 222/\202220/\ 0.0757174 2222002222020 -0.0706546 2220220222020 -0.0706546 2222//022\02\ -0.0548557 222/02/222\\0 -0.0548557 222202022/\/\ -0.0541792 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 0.00385924 -0.00810411 0.48759322 Singles 0.04864106 -0.14525387 -0.31264293 Pairs 0.06668861 -0.31592177 -0.67998673 Total 1.11918890 -0.46927975 -0.50503644 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.81277024 Nuclear energy 76.59035944 Kinetic energy 184.95963632 One electron energy -400.47558031 Two electron energy 138.56741419 Virial quotient -1.00193648 Correlation energy -0.50503644 !RSPT2 STATE 1.1 Energy -185.317806685564 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> -185.281042170543 Correlation energy -0.52408474 !RSPT3 STATE 1.1 Energy -185.336854979507 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 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 * 35.92 31.48 1.01 3.30 0.02 REAL TIME * 37.36 SEC DISK USED * 365.13 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: 5 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.61887980 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.99D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 3425264 Number of doubly external configurations: 302594 Total number of contracted configurations: 3741850 Total number of uncontracted configurations: 237317304 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50238626 Zeroth-order valence energy: -12.72229248 Zeroth-order total energy: -130.63431931 First-order energy: -53.98456049 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1887489 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 1.06885751 -0.02065725 -184.63953705 -0.02065725 -0.48858190 0.69D-01 0.69D-01 1.34 2 1 1 1.13985537 -0.53412241 -185.15300221 -0.51346516 0.00082026 0.13D-03 0.16D-03 2.84 3 1 1 1.13975738 -0.53488245 -185.15376225 -0.00076004 -0.00053028 0.19D-05 0.60D-06 4.33 4 1 1 1.13985396 -0.53491599 -185.15379579 -0.00003353 0.00000763 0.17D-07 0.98D-08 5.83 5 1 1 1.13985526 -0.53491643 -185.15379623 -0.00000044 -0.00000303 0.29D-09 0.12D-09 7.33 6 1 1 1.13985616 -0.53491669 -185.15379649 -0.00000026 0.00000007 0.60D-11 0.19D-11 8.81 Energies without level shift correction: 6 1 1 1.13985616 -0.49295984 -185.11183964 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00654599 0.00323004 Space S -0.16822605 0.06823960 Space P -0.31818779 0.06838652 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.3% S 22.3% 38.4% P 0.3% 23.0% 0.1% Initialization: 3.3% Other: 3.2% Total CPU: 8.8 seconds ===================================== gnormi= 1.00323004 gnorms= 0.06823960 gnormp= 0.06838652 gnorm= 1.13985616 ecorri= -0.00654599 ecorrs= -0.16822605 ecorrp= -0.31818779 ecorr= -0.53491669 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6359170 222202/2220/0 0.6359104 222/020222/20 0.1923592 22220/022202/ 0.1923574 2222/2222/000 -0.0998834 222222/2200/0 -0.0998825 222/\2/22/\/0 0.0674349 222/220220/20 -0.0616321 22220/222200/ -0.0616312 222//2/22\\/0 0.0607823 222/22022/020 0.0574305 22220/22220/0 0.0574298 2222/0222/020 -0.0527664 222022/2220/0 -0.0527657 2222///22/0\\ 0.0511915 2222//\22/0\/ -0.0508322 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00323004 -0.00654599 0.52071037 Singles 0.06823960 -0.16822603 -0.36508823 Pairs 0.06838652 -0.31818777 -0.69053883 Total 1.13985616 -0.49295979 -0.53491669 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.61887980 Nuclear energy 76.59035944 Kinetic energy 185.31466349 One electron energy -400.23441345 Two electron energy 138.49025752 Virial quotient -0.99913193 Correlation energy -0.53491669 !RSPT2 STATE 1.5 Energy -185.153796486396 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -185.091058897855 Correlation energy -0.53821624 !RSPT3 STATE 1.5 Energy -185.157096037701 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 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 * 101.21 65.29 31.48 1.01 3.30 0.02 REAL TIME * 103.37 SEC DISK USED * 365.13 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.81277024 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50238626 Zeroth-order valence energy: -9.15319321 Zeroth-order total energy: -127.06522004 First-order energy: -57.74755020 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 1.04686950 -0.01406085 -184.82683109 -0.01406085 -0.45979487 0.47D-01 0.66D-01 0.79 2 1 1 1.11607848 -0.49966333 -185.31243357 -0.48560248 0.00083301 0.81D-04 0.13D-03 1.54 3 1 1 1.11591996 -0.50029620 -185.31306644 -0.00063287 -0.00046844 0.88D-06 0.29D-06 2.29 4 1 1 1.11598351 -0.50031843 -185.31308868 -0.00002224 0.00000484 0.31D-08 0.37D-08 3.03 5 1 1 1.11598366 -0.50031851 -185.31308876 -0.00000008 -0.00000214 0.40D-10 0.17D-10 3.77 Energies without level shift correction: 5 1 1 1.11598366 -0.46552342 -185.27829366 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00786495 0.00359482 Space S -0.14289825 0.04642992 Space P -0.31476022 0.06595892 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.4% S 26.3% 19.9% P 0.5% 31.0% 0.5% Initialization: 5.6% Other: 4.8% Total CPU: 3.8 seconds ===================================== gnormi= 1.00359482 gnorms= 0.04642992 gnormp= 0.06595892 gnorm= 1.11598366 ecorri= -0.00786495 ecorrs= -0.14289825 ecorrp= -0.31476022 ecorr= -0.50031851 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9283483 2222022222000 -0.1160505 2222220220020 -0.1160504 2222/2\22/0\0 0.1011734 222//2022\\20 0.0918195 22220//2220\\ 0.0918194 222/\2022/\20 0.0854661 22220/\2220/\ 0.0854660 2222/2/22\0\0 0.0840803 222/\/\222020 -0.0769329 22220/\22/\20 0.0757174 222/\202220/\ 0.0757174 2222002222020 -0.0706546 2220220222020 -0.0706546 2222//022\02\ -0.0548557 222/02/222\\0 -0.0548557 222202022/\/\ -0.0541792 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 0.00359482 -0.00786491 0.48341292 Singles 0.04642992 -0.14289825 -0.30715808 Pairs 0.06595892 -0.31476024 -0.67657335 Total 1.11598366 -0.46552340 -0.50031851 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.81277024 Nuclear energy 76.59035944 Kinetic energy 184.94597961 One electron energy -400.46521673 Two electron energy 138.56176853 Virial quotient -1.00198495 Correlation energy -0.50031851 !RSPT2 STATE 1.1 Energy -185.313088756647 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> -185.282590752327 Correlation energy -0.52431218 !RSPT3 STATE 1.1 Energy -185.337082418389 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 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 * 131.99 30.78 65.29 31.48 1.01 3.30 0.02 REAL TIME * 134.57 SEC DISK USED * 365.13 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: 5 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.61887980 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.99D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 3425264 Number of doubly external configurations: 302594 Total number of contracted configurations: 3741850 Total number of uncontracted configurations: 237317304 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50238626 Zeroth-order valence energy: -8.69316488 Zeroth-order total energy: -126.60519171 First-order energy: -58.01368809 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.15 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1887489 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 1.05603139 -0.01680942 -184.63568922 -0.01680942 -0.47424314 0.56D-01 0.67D-01 1.33 2 1 1 1.12476333 -0.51517090 -185.13405070 -0.49836148 0.00076321 0.95D-04 0.12D-03 2.84 3 1 1 1.12456548 -0.51577753 -185.13465733 -0.00060663 -0.00044206 0.95D-06 0.36D-06 4.34 4 1 1 1.12464512 -0.51580460 -185.13468440 -0.00002706 0.00000531 0.51D-08 0.43D-08 5.86 5 1 1 1.12464549 -0.51580474 -185.13468454 -0.00000014 -0.00000207 0.56D-10 0.35D-10 7.35 6 1 1 1.12464606 -0.51580490 -185.13468470 -0.00000016 0.00000004 0.66D-12 0.37D-12 8.86 Energies without level shift correction: 6 1 1 1.12464606 -0.47841108 -185.09729088 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00616246 0.00282070 Space S -0.15771286 0.05557040 Space P -0.31453576 0.06625496 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.3% S 22.5% 38.5% P 0.2% 22.9% 0.2% Initialization: 3.3% Other: 3.2% Total CPU: 8.9 seconds ===================================== gnormi= 1.00282070 gnorms= 0.05557040 gnormp= 0.06625496 gnorm= 1.12464606 ecorri= -0.00616246 ecorrs= -0.15771286 ecorrp= -0.31453576 ecorr= -0.51580490 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6359170 222202/2220/0 0.6359104 222/020222/20 0.1923592 22220/022202/ 0.1923574 2222/2222/000 -0.0998834 222222/2200/0 -0.0998825 222/\2/22/\/0 0.0674349 222/220220/20 -0.0616321 22220/222200/ -0.0616312 222//2/22\\/0 0.0607823 222/22022/020 0.0574305 22220/22220/0 0.0574298 2222/0222/020 -0.0527664 222022/2220/0 -0.0527657 2222///22/0\\ 0.0511915 2222//\22/0\/ -0.0508322 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00282070 -0.00616245 0.50251661 Singles 0.05557040 -0.15771285 -0.34008019 Pairs 0.06625496 -0.31453575 -0.67824133 Total 1.12464606 -0.47841105 -0.51580490 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.61887980 Nuclear energy 76.59035944 Kinetic energy 185.33904532 One electron energy -400.29804801 Two electron energy 138.57300388 Virial quotient -0.99889737 Correlation energy -0.51580490 !RSPT2 STATE 1.5 Energy -185.134684698536 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -185.095802058544 Correlation energy -0.53636874 !RSPT3 STATE 1.5 Energy -185.155248534980 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 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 * 197.33 65.34 30.78 65.29 31.48 1.01 3.30 0.02 REAL TIME * 200.64 SEC DISK USED * 365.13 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -185.155248534980 RS3 RS3 RS3 RS3 MULTI -185.15524853 -185.33708242 -185.15709604 -185.33685498 -184.61887980 ********************************************************************************************************************************** Molpro calculation terminated