Working directory : /state/partition1/1196122/molpro.iJPzWKk662/ Global scratch directory : /state/partition1/1196122/molpro.iJPzWKk662/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196122/molpro.iJPzWKk662/ 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 ***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3g calculation memory,2000,m file,2,tetra_cas10_avtz_3b3g.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,7,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,7,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,7,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag and triplet 1B3g calculatio 64 bit serial version DATE: 24-Jan-22 TIME: 10:14:11 ********************************************************************************************************************************** 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_cas10_avtz_3b3g.wfu assigned. Implementation=df Size= 2.60 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 _MODUL_NECI = 1.00000000 _MODUL_AIMS = 1.00000000 _BASIS = AVTZ _NELEC = 42.00000000 _PROGRAM = MULTI _BASINP = 610.00000000 _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _EHOMO = -0.41619490 _ELUMO = 0.03523420 _ENERGY(1:2) = -294.78600041 -294.54483558 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _EPS1(1:6) = -15.65601034 -11.31766527 -1.42850775 -0.92170408 -0.62374474 -0.65352847 _EPS2(1:2) = -0.64401967 0.02169873 _EPS3(1:4) = -15.65603996 -1.32654978 -0.76014891 -0.55790938 _EPS4 = -0.50632496 _EPS5(1:5) = -15.65514584 -11.31769448 -1.17783629 -0.68177683 -0.48022192 _EPS6(1:2) = -0.43393667 0.28833178 _EPS7(1:3) = -15.65513697 -1.01348895 -0.28930969 _EPS8 = -0.05418796 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _VERSION = 0.20150010D+07 _DATE = 17-Oct-18 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /tmpdir/boggio/693931/molpro.xml _PGROUP = D2h _TIME = 21:46:57 _LIBMOL = /eos3/p1048/thierry/PROGRAMS/Molpro2015/lib/ _MAXIT_ZMP = 500.00000000 _MAXDIS_ZMP = 100.00000000 _ACCU_ZMP = 14.00000000 _SHIFTA_ZMP = -100.00000000 _KSPACETIME = 0.00000000 _RSPACETIME = 0.00000000 _EMBE_TOTAL = 0.00000000 _EMBE_HF = 0.00000000 _IFASTLATGRAD = 0.00000000 _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 2.60 500 610 700 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 * 0.15 SEC DISK USED * 14.08 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: 7.70 SEC, REAL TIME: 9.25 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.40 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 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 2.60 500 610 700 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 * 25.48 25.36 0.01 REAL TIME * 28.85 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=7 Number of states: 1 Number of CSFs: 870 (1182 determinants, 9450 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) 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: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 4080 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 49 0 -294.66541800 -294.66541800 -0.00000000 0.00002172 0.00000001 0.00000003 0.79E-07 2.18 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.21E-07) Final energy: -294.66541800 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99932 2.1 2.00000 0.00000 1 1 s 1.00038 3.1 2.00000 0.00000 1 2 s 0.40957 3 2 s 0.75853 4.1 2.00000 0.00000 1 2 s 0.61882 3 1 pz 0.63969 7 1 s 0.39313 5.1 2.00000 0.00000 1 1 pz 0.62334 3 1 py 0.25765 3 1 pz -0.52758 7 1 s 0.71188 7 3 s -0.36351 6.1 1.00000 0.00000 3 2 s 0.48297 3 1 py 0.61317 3 1 pz 0.41676 1.2 1.00000 0.00000 1 1 px 0.43746 3 1 px 0.69949 2.2 1.00000 0.00000 1 1 px 0.85672 3 1 px -0.61315 1.3 2.00000 0.00000 3 1 s 0.99932 2.3 2.00000 0.00000 3 2 s 0.88412 3 1 pz -0.25191 3.3 2.00000 0.00000 1 1 py 0.49842 3 1 pz 0.82735 4.3 1.00000 0.00000 1 1 py -0.25375 3 1 py 0.83426 3 1 pz 0.28341 1.4 1.00000 0.00000 3 1 px 0.88290 1.5 2.00000 0.00000 3 1 s 0.99925 2.5 2.00000 0.00000 1 1 s 1.00079 3.5 2.00000 0.00000 1 2 s 0.68959 3 2 s 0.62139 4.5 2.00000 0.00000 1 2 s 0.25267 1 1 pz 0.66125 3 2 s -0.35611 7 1 s 0.78497 7 3 s -0.44620 5.5 1.00000 0.00000 1 2 s -0.41605 1 1 pz 0.25240 3 2 s 0.58294 3 4 s 0.31911 3 5 s 0.56615 3 1 pz 0.25190 3 1 py 0.69359 1.6 1.00000 0.00000 1 1 px 0.68629 3 1 px 0.58451 2.6 1.00000 0.00000 1 1 px -0.76730 3 1 px 1.06674 1.7 2.00000 0.00000 3 1 s 0.99845 2.7 2.00000 0.00000 1 1 py 0.50018 3 2 s 0.80773 3 1 pz 0.30624 3 3 pz -0.27759 3.7 1.00000 0.00000 1 1 py -0.46839 3 2 s 0.38841 3 5 s 0.25580 3 1 py 0.89674 1.8 1.00000 0.00000 3 1 px 1.06653 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92107334 2 20 2 0 2 20 2 2 -0.17493992 2 22 2 2 2 00 2 0 -0.13772640 2 2a 2 b 2 a0 2 b 0.11220013 2 2b 2 a 2 b0 2 a 0.11220013 2 2b 2 a 2 a0 2 b -0.08197974 2 2a 2 b 2 b0 2 a -0.08197974 2 a0 2 b 2 2a 2 b 0.07572786 2 b0 2 a 2 2b 2 a 0.07572786 2 ba 2 2 2 ab 2 0 -0.06520310 2 ab 2 2 2 ba 2 0 -0.06520310 2 b0 2 a 2 2a 2 b -0.05487705 2 a0 2 b 2 2b 2 a -0.05487705 2 20 2 2 2 00 2 2 -0.05191775 Energy: -294.78600041 CI Coefficients of symmetry 7 ============================= 2 2a 2 2 2 20 0 a 0.85528445 2 2a 2 2 0 20 2 a -0.26490092 2 2a 0 2 2 20 2 a -0.10735537 2 2b 2 2 2 aa 0 a -0.10574880 2 2a 2 2 2 aa 0 b 0.10353038 2 2a 2 2 a 2a b 0 0.10119605 2 2a b a 2 20 a 2 0.09989573 2 20 a 2 2 2a b a -0.09865442 2 2a 2 2 b a0 a 2 0.09274411 2 20 b 2 2 2a a a 0.08414766 2 2a a a 2 20 b 2 -0.07721929 2 2a 2 2 0 aa 2 b -0.07683429 2 20 2 a 2 2a 0 2 0.07677023 2 2a 2 2 2 02 0 a -0.06243868 2 2a 2 2 a a0 b 2 -0.05850945 2 22 2 a b 20 a a 0.05834715 b aa 2 2 2 20 a 2 0.05703859 0 2a 2 2 2 20 2 a -0.05523247 2 2a 2 2 b 2a a 0 -0.05451035 a aa 2 2 2 20 b 2 -0.05366288 2 22 2 a 2 2a 0 0 -0.05342484 b 2a 2 a 2 2b a a -0.05088244 2 20 0 a 2 2a 2 2 -0.05062321 a 20 2 2 b 2a 2 a -0.05002703 Energy: -294.54483558 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.786000414083 Nuclear energy 212.85767471 Kinetic energy 294.45218775 One electron energy -820.92260941 Two electron energy 313.27893429 Virial ratio 2.00113367 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.7 ===================== !MCSCF STATE 1.7 Energy -294.544835576935 Nuclear energy 212.85767471 Kinetic energy 294.15620588 One electron energy -820.89635647 Two electron energy 313.49384618 Virial ratio 2.00132117 !MCSCF STATE 1.7 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 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.65601 3 1 s 0.99932 2.1 2.00000 -11.31767 1 1 s 1.00038 3.1 2.00000 -1.42851 1 2 s 0.40957 3 2 s 0.75853 4.1 2.00000 -0.92170 1 2 s 0.61882 3 1 pz 0.63969 7 1 s 0.39313 5.1 2.00000 -0.62374 1 1 pz 0.62334 3 1 py 0.25765 3 1 pz -0.52758 7 1 s 0.71188 7 3 s -0.36351 6.1 1.97854 -0.65353 3 2 s 0.48297 3 1 py 0.61317 3 1 pz 0.41676 1.2 1.95863 -0.64420 1 1 px 0.42330 3 1 px 0.70948 2.2 0.54681 0.02188 1 1 px 0.86381 3 1 px -0.60156 1.3 2.00000 -15.65604 3 1 s 0.99932 2.3 2.00000 -1.32655 3 2 s 0.88412 3 1 pz -0.25191 3.3 2.00000 -0.76015 1 1 py 0.49842 3 1 pz 0.82735 4.3 1.95875 -0.55791 1 1 py -0.25375 3 1 py 0.83426 3 1 pz 0.28341 1.4 1.90074 -0.50632 3 1 px 0.88290 1.5 2.00000 -15.65515 3 1 s 0.99925 2.5 2.00000 -11.31769 1 1 s 1.00079 3.5 2.00000 -1.17784 1 2 s 0.68959 3 2 s 0.62139 4.5 2.00000 -0.68178 1 2 s 0.25267 1 1 pz 0.66125 3 2 s -0.35611 7 1 s 0.78497 7 3 s -0.44620 5.5 1.88764 -0.48022 1 2 s -0.41605 1 1 pz 0.25240 3 2 s 0.58294 3 4 s 0.31911 3 5 s 0.56615 3 1 pz 0.25190 3 1 py 0.69359 1.6 1.90713 -0.43394 1 1 px 0.68447 3 1 px 0.58703 2.6 0.09467 0.28834 1 1 px -0.76892 3 1 px 1.06535 1.7 2.00000 -15.65514 3 1 s 0.99845 2.7 2.00000 -1.01349 1 1 py 0.50018 3 2 s 0.80773 3 1 pz 0.30624 3 3 pz -0.27759 3.7 1.16982 -0.28931 1 1 py -0.46839 3 2 s 0.38841 3 5 s 0.25580 3 1 py 0.89674 1.8 0.59727 -0.05419 3 1 px 1.06653 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 ============================= 2 20 2 2 2 20 2 0 0.91981739 2 20 2 0 2 20 2 2 -0.17438591 2 22 2 2 2 00 2 0 -0.13772639 2 2a 2 b 2 a0 2 b 0.11223348 2 2b 2 a 2 b0 2 a 0.11223348 2 2a 2 b 2 b0 2 a -0.08194705 2 2b 2 a 2 a0 2 b -0.08194705 2 b0 2 a 2 2b 2 a 0.07559821 2 a0 2 b 2 2a 2 b 0.07559821 2 ba 2 2 2 ab 2 0 -0.06450746 2 ab 2 2 2 ba 2 0 -0.06450746 2 a0 2 b 2 2b 2 a -0.05482744 2 b0 2 a 2 2a 2 b -0.05482744 2 20 2 2 2 00 2 2 -0.05213055 Energy: -294.78600041 CI Coefficients of symmetry 7 ============================= 2 2a 2 2 2 20 0 a 0.85594272 2 2a 2 2 0 20 2 a -0.26527199 2 2a 0 2 2 20 2 a -0.10744904 2 2b 2 2 2 aa 0 a -0.10646149 2 2a 2 2 2 aa 0 b 0.10378158 2 2a 2 2 a 2a b 0 0.10143340 2 2a b a 2 20 a 2 0.09989842 2 20 a 2 2 2a b a -0.09833609 2 2a 2 2 b a0 a 2 0.09282322 2 20 b 2 2 2a a a 0.08390289 2 2a a a 2 20 b 2 -0.07727893 2 2a 2 2 0 aa 2 b -0.07709449 2 20 2 a 2 2a 0 2 0.07617172 2 2a 2 2 2 02 0 a -0.06269800 2 2a 2 2 a a0 b 2 -0.05853297 2 22 2 a b 20 a a 0.05837274 b aa 2 2 2 20 a 2 0.05704216 0 2a 2 2 2 20 2 a -0.05520967 2 2a 2 2 b 2a a 0 -0.05469496 a aa 2 2 2 20 b 2 -0.05367063 2 22 2 a 2 2a 0 0 -0.05343123 b 2a 2 a 2 2b a a -0.05091448 2 20 0 a 2 2a 2 2 -0.05039519 Energy: -294.54483558 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 2 11 4.93 500 610 700 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 * 29.32 3.84 25.36 0.01 REAL TIME * 33.05 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.19 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78600041 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34633005 Zeroth-order valence energy: -23.28206325 Zeroth-order total energy: -158.77071859 First-order energy: -136.01528183 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.69 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07638492 -0.02291548 -294.80891589 -0.02291548 -0.93454879 0.76D-01 0.17D+00 5.10 2 1 1 1.24512146 -1.00923260 -295.79523301 -0.98631712 0.00125126 0.21D-03 0.13D-03 13.88 3 1 1 1.24501047 -1.01002598 -295.79602639 -0.00079338 -0.00066842 0.24D-05 0.33D-06 22.85 4 1 1 1.24508566 -1.01005406 -295.79605447 -0.00002808 0.00000781 0.30D-07 0.52D-08 31.77 5 1 1 1.24508551 -1.01005408 -295.79605449 -0.00000002 -0.00000479 0.55D-09 0.54D-10 40.67 Energies without level shift correction: 5 1 1 1.24508551 -0.93652842 -295.72252884 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00446190 0.00202388 Space S -0.19188145 0.07561462 Space P -0.74018507 0.16744701 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 16.0% 14.1% P 0.3% 56.1% 0.5% Initialization: 6.5% Other: 2.6% Total CPU: 40.7 seconds ===================================== gnormi= 1.00202388 gnorms= 0.07561462 gnormp= 0.16744701 gnorm= 1.24508551 ecorri= -0.00446190 ecorrs= -0.19188145 ecorrp= -0.74018507 ecorr= -1.01005408 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9198174 22222/222\222/022\ 0.1941803 222220222022220222 -0.1743856 222222222222200220 -0.1377270 2222/0222\2222/22\ 0.1304258 2222/\2222222/\220 0.0823016 2222//2222222\\220 0.0809095 2222/\222222220220 0.0581003 22222/222/222\022\ -0.0524572 2222202222222/\220 -0.0521463 222220222222200222 -0.0521298 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 0.00202388 -0.00446190 1.00042981 Singles 0.07561462 -0.19188155 -0.41389175 Pairs 0.16744701 -0.74018510 -1.59659214 Total 1.24508551 -0.93652854 -1.01005408 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78600041 Nuclear energy 212.85767471 Kinetic energy 295.02955980 One electron energy -820.49465158 Two electron energy 311.84092238 Virial quotient -1.00259803 Correlation energy -1.01005408 !RSPT2 STATE 1.1 Energy -295.796054490203 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> -295.601205125750 Correlation energy -1.01499997 !RSPT3 STATE 1.1 Energy -295.801000387085 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 2 11 4.93 500 610 700 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 * 550.46 521.13 3.84 25.36 0.01 REAL TIME * 559.19 SEC DISK USED * 3.17 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: 7 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 35 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.54483558 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D+00 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17523 Number of singly external configurations: 24117786 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25956099 Total number of uncontracted configurations: 3899557927 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34633005 Zeroth-order valence energy: -22.15044542 Zeroth-order total energy: -157.63910076 First-order energy: -136.90573482 Diagonal Coupling coefficients finished. Storage:16341865 words, CPU-Time: 0.93 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.11358861 -0.03407658 -294.57891216 -0.03407658 -0.98672000 0.11D+00 0.17D+00 5.30 2 1 1 1.28380196 -1.07151524 -295.61635082 -1.03743866 0.00251326 0.46D-03 0.14D-03 21.51 3 1 1 1.28338257 -1.07255036 -295.61738594 -0.00103512 -0.00100103 0.81D-05 0.71D-06 37.79 4 1 1 1.28345549 -1.07258387 -295.61741944 -0.00003350 0.00002767 0.20D-06 0.19D-07 54.01 5 1 1 1.28346475 -1.07258685 -295.61742243 -0.00000298 -0.00001097 0.84D-08 0.54D-09 70.33 6 1 1 1.28346479 -1.07258687 -295.61742245 -0.00000002 0.00000058 0.37D-09 0.28D-10 86.66 Energies without level shift correction: 6 1 1 1.28346479 -0.98754744 -295.53238301 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00524964 0.00331039 Space S -0.25009505 0.11189638 Space P -0.73220275 0.16825803 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 13.7% 21.5% P 0.2% 57.8% 0.3% Initialization: 1.6% Other: 2.1% Total CPU: 86.7 seconds ===================================== gnormi= 1.00331039 gnorms= 0.11189638 gnormp= 0.16825803 gnorm= 1.28346479 ecorri= -0.00524964 ecorrs= -0.25009505 ecorrp= -0.73220275 ecorr= -1.07258687 Reference coefficients greater than 0.0500000 ============================================= 22222/22222222020/ 0.8559433 22222/22222202022/ -0.2652720 22222022/22222/2\/ -0.1223983 22222/2222222//20\ 0.1198367 22222/222222/2/2\0 0.1171250 22222/22022222022/ -0.1074492 22222/22//222202\2 -0.0892340 22222/2222220//22\ -0.0890208 22222/2222222/\20/ 0.0769004 22222/22\/222202/2 0.0763142 222220222/2222/202 0.0761719 22222/222222\/02/2 0.0690111 22222/222222//02\2 -0.0675883 222/20222222\2/22/ -0.0674965 22222/22222220220/ -0.0626980 222///2222222202\2 -0.0619735 22222/222222/\02/2 -0.0600468 22222/2222222\/20/ 0.0572378 2222/22222222\/20/ 0.0565147 22202/22222222022/ -0.0552099 222222222/22\202// 0.0539838 222222222/2222/200 -0.0534312 222220220/2222/222 -0.0503953 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00331039 -0.00524964 1.06118324 Singles 0.11189638 -0.25009487 -0.54326214 Pairs 0.16825803 -0.73220271 -1.59050797 Total 1.28346479 -0.98754721 -1.07258687 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.54483558 Nuclear energy 212.85767471 Kinetic energy 294.84684565 One electron energy -820.32579369 Two electron energy 311.85069653 Virial quotient -1.00261348 Correlation energy -1.07258687 !RSPT2 STATE 1.7 Energy -295.617422449070 Properties without orbital relaxation: !RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.7|H|1.7> -295.356123237000 Correlation energy -1.04125906 !RSPT3 STATE 1.7 Energy -295.586094633237 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 2 11 4.93 500 610 700 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 * 1419.36 868.90 521.13 3.84 25.36 0.01 REAL TIME * 1437.74 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78600041 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.60D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34633005 Zeroth-order valence energy: -15.93072966 Zeroth-order total energy: -151.41938500 First-order energy: -143.36661541 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.70 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07081869 -0.02124561 -294.80724602 -0.02124561 -0.92730018 0.71D-01 0.17D+00 3.63 2 1 1 1.23865558 -1.00018434 -295.78618475 -0.97893873 0.00112096 0.16D-03 0.12D-03 12.53 3 1 1 1.23852831 -1.00089465 -295.78689506 -0.00071031 -0.00060219 0.17D-05 0.26D-06 21.40 4 1 1 1.23859768 -1.00091985 -295.78692027 -0.00002521 0.00000522 0.16D-07 0.37D-08 30.23 5 1 1 1.23859729 -1.00091978 -295.78692019 0.00000008 -0.00000384 0.23D-09 0.30D-10 39.01 Energies without level shift correction: 5 1 1 1.23859729 -0.92934059 -295.71534100 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00431978 0.00188016 Space S -0.18637281 0.07023199 Space P -0.73864800 0.16648514 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 16.6% 14.4% P 0.3% 58.6% 0.5% Initialization: 3.0% Other: 2.5% Total CPU: 39.0 seconds ===================================== gnormi= 1.00188016 gnorms= 0.07023199 gnormp= 0.16648514 gnorm= 1.23859729 ecorri= -0.00431978 ecorrs= -0.18637281 ecorrp= -0.73864800 ecorr= -1.00091978 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9198174 22222/222\222/022\ 0.1941803 222220222022220222 -0.1743856 222222222222200220 -0.1377270 2222/0222\2222/22\ 0.1304258 2222/\2222222/\220 0.0823016 2222//2222222\\220 0.0809095 2222/\222222220220 0.0581003 22222/222/222\022\ -0.0524572 2222202222222/\220 -0.0521463 222220222222200222 -0.0521298 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 0.00188016 -0.00431977 0.99161485 Singles 0.07023199 -0.18637285 -0.40145509 Pairs 0.16648514 -0.73864802 -1.59107954 Total 1.23859729 -0.92934064 -1.00091978 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78600041 Nuclear energy 212.85767471 Kinetic energy 295.03382317 One electron energy -820.50124122 Two electron energy 311.85664632 Virial quotient -1.00255258 Correlation energy -1.00091978 !RSPT2 STATE 1.1 Energy -295.786920190920 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> -295.605724196992 Correlation energy -1.01530793 !RSPT3 STATE 1.1 Energy -295.801308344383 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 2 11 4.93 500 610 700 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 * 1926.53 507.17 868.90 521.13 3.84 25.36 0.01 REAL TIME * 1949.55 SEC DISK USED * 3.17 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: 7 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 350 conf 870 CSFs N elec internal: 36126 conf 140454 CSFs N-1 el internal: 75260 conf 650084 CSFs N-2 el internal: 40780 conf 679513 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 35 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.54483558 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D+00 Number of N-2 electron functions: 324 Number of N-1 electron functions: 650084 Number of internal configurations: 17523 Number of singly external configurations: 24117786 Number of doubly external configurations: 1820790 Total number of contracted configurations: 25956099 Total number of uncontracted configurations: 3899557927 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34633005 Zeroth-order valence energy: -15.12220344 Zeroth-order total energy: -150.61085878 First-order energy: -143.93397680 Diagonal Coupling coefficients finished. Storage:16341865 words, CPU-Time: 0.87 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1078797 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 1.09564086 -0.02869226 -294.57352783 -0.02869226 -0.96492809 0.96D-01 0.17D+00 5.11 2 1 1 1.26217897 -1.04333206 -295.58816764 -1.01463981 0.00217556 0.30D-03 0.10D-03 21.33 3 1 1 1.26151796 -1.04406320 -295.58889878 -0.00073113 -0.00079286 0.33D-05 0.35D-06 37.57 4 1 1 1.26158652 -1.04409100 -295.58892658 -0.00002780 0.00001778 0.47D-07 0.48D-08 53.82 5 1 1 1.26158911 -1.04409187 -295.58892745 -0.00000087 -0.00000678 0.90D-09 0.59D-10 70.10 6 1 1 1.26158944 -1.04409197 -295.58892755 -0.00000010 0.00000025 0.21D-10 0.99D-12 86.30 Energies without level shift correction: 6 1 1 1.26158944 -0.96561514 -295.51045071 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00471482 0.00255571 Space S -0.23443961 0.09437780 Space P -0.72646071 0.16465593 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 13.7% 21.6% P 0.2% 57.9% 0.3% Initialization: 1.6% Other: 2.0% Total CPU: 86.3 seconds ===================================== gnormi= 1.00255571 gnorms= 0.09437780 gnormp= 0.16465593 gnorm= 1.26158944 ecorri= -0.00471482 ecorrs= -0.23443961 ecorrp= -0.72646071 ecorr= -1.04409197 Reference coefficients greater than 0.0500000 ============================================= 22222/22222222020/ 0.8559433 22222/22222202022/ -0.2652720 22222022/22222/2\/ -0.1223983 22222/2222222//20\ 0.1198367 22222/222222/2/2\0 0.1171250 22222/22022222022/ -0.1074492 22222/22//222202\2 -0.0892340 22222/2222220//22\ -0.0890208 22222/2222222/\20/ 0.0769004 22222/22\/222202/2 0.0763142 222220222/2222/202 0.0761719 22222/222222\/02/2 0.0690111 22222/222222//02\2 -0.0675883 222/20222222\2/22/ -0.0674965 22222/22222220220/ -0.0626980 222///2222222202\2 -0.0619735 22222/222222/\02/2 -0.0600468 22222/2222222\/20/ 0.0572378 2222/22222222\/20/ 0.0565147 22202/22222222022/ -0.0552099 222222222/22\202// 0.0539838 222222222/2222/200 -0.0534312 222220220/2222/222 -0.0503953 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00255571 -0.00471482 1.03389587 Singles 0.09437780 -0.23443953 -0.50698557 Pairs 0.16465593 -0.72646069 -1.57100226 Total 1.26158944 -0.96561504 -1.04409197 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.54483558 Nuclear energy 212.85767471 Kinetic energy 294.84009417 One electron energy -820.37695096 Two electron energy 311.93034871 Virial quotient -1.00253979 Correlation energy -1.04409197 !RSPT2 STATE 1.7 Energy -295.588927545054 Properties without orbital relaxation: !RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.7|H|1.7> -295.370982148076 Correlation energy -1.04225775 !RSPT3 STATE 1.7 Energy -295.587093329008 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 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 2 11 4.93 500 610 700 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 * 2771.81 845.27 507.17 868.90 521.13 3.84 25.36 0.01 REAL TIME * 2804.42 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.587093329008 RS3 RS3 RS3 RS3 MULTI -295.58709333 -295.80130834 -295.58609463 -295.80100039 -294.54483558 ********************************************************************************************************************************** Molpro calculation terminated