Working directory : /state/partition1/1196094/molpro.e9AoDPrbzm/ Global scratch directory : /state/partition1/1196094/molpro.e9AoDPrbzm/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196094/molpro.e9AoDPrbzm/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3g calculation memory,2000,m file,2,tetra_cas10_avtz_b3g.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,42,7,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,7,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,7,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * s-tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B3g calculation 64 bit serial version DATE: 24-Jan-22 TIME: 09:36:07 ********************************************************************************************************************************** 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_b3g.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) = -294.78594325 -294.54377622 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _EPS1(1:6) = -15.65107199 -11.31842519 -1.42781970 -0.93312964 -0.64411292 -0.61013717 _EPS2(1:2) = -0.64219431 0.02899418 _EPS3(1:4) = -15.65110227 -1.32297151 -0.76802162 -0.54329778 _EPS4 = -0.50607141 _EPS5(1:5) = -15.65022134 -11.31844142 -1.17638556 -0.68243980 -0.47466317 _EPS6(1:2) = -0.43170200 0.28636852 _EPS7(1:3) = -15.65021631 -1.01175824 -0.29855627 _EPS8 = -0.06067258 _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 * 0.11 0.01 REAL TIME * 0.16 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: 7.47 SEC, REAL TIME: 9.00 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.76 SEC, REAL TIME: 3.38 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 * 25.12 25.01 0.01 REAL TIME * 28.52 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=Singlet Space symmetry=7 Number of states: 1 Number of CSFs: 610 (1792 determinants, 14400 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: 4690 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 12 53 0 -294.66485973 -294.66485973 -0.00000000 0.00002330 0.00000000 0.00000001 0.32E-06 2.14 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.39E-08) Final energy: -294.66485973 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99931 2.1 2.00000 0.00000 1 1 s 1.00036 3.1 2.00000 0.00000 1 2 s 0.39926 3 2 s 0.77328 4.1 2.00000 0.00000 1 2 s 0.63762 3 1 pz 0.62217 7 1 s 0.37224 5.1 2.00000 0.00000 1 1 pz 0.63823 3 1 py 0.30470 3 1 pz -0.45063 7 1 s 0.71537 7 3 s -0.37065 6.1 1.00000 0.00000 3 2 s 0.44250 3 1 py 0.58224 3 1 pz 0.52071 1.2 1.00000 0.00000 1 1 px 0.42155 3 1 px 0.71146 2.2 1.00000 0.00000 1 1 px 0.89756 3 1 px -0.57035 1.3 2.00000 0.00000 3 1 s 0.99931 2.3 2.00000 0.00000 3 2 s 0.88056 3 1 pz -0.25878 3.3 2.00000 0.00000 1 1 py 0.52342 3 1 py -0.27272 3 1 pz 0.79468 4.3 1.00000 0.00000 3 1 py 0.81204 3 1 pz 0.35662 1.4 1.00000 0.00000 3 1 px 0.88046 1.5 2.00000 0.00000 3 1 s 0.99924 2.5 2.00000 0.00000 1 1 s 1.00078 3.5 2.00000 0.00000 1 2 s 0.69498 3 2 s 0.61363 4.5 2.00000 0.00000 1 1 pz 0.66239 3 2 s -0.35474 7 1 s 0.78495 7 3 s -0.44761 5.5 1.00000 0.00000 1 2 s -0.40801 3 2 s 0.58973 3 4 s 0.31896 3 5 s 0.56230 3 1 pz 0.25391 3 1 py 0.69367 1.6 1.00000 0.00000 1 1 px 0.68650 3 1 px 0.58932 2.6 1.00000 0.00000 1 1 px -0.80384 3 1 px 1.03572 1.7 2.00000 0.00000 3 1 s 0.99843 2.7 2.00000 0.00000 1 1 py 0.51024 3 2 s 0.79909 3 1 pz 0.30260 3 3 pz -0.27630 3.7 1.00000 0.00000 1 1 py -0.45915 3 2 s 0.40060 3 5 s 0.25980 3 1 py 0.89211 1.8 1.00000 0.00000 3 1 px 1.05462 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.91952994 2 20 2 0 2 20 2 2 -0.17301035 2 22 2 2 2 00 2 0 -0.14094289 2 2b 2 a 2 b0 2 a 0.11129244 2 2a 2 b 2 a0 2 b 0.11129244 2 2b 2 a 2 a0 2 b -0.08210207 2 2a 2 b 2 b0 2 a -0.08210207 2 b0 2 a 2 2b 2 a 0.07522347 2 a0 2 b 2 2a 2 b 0.07522347 2 ab 2 2 2 ba 2 0 -0.06489377 2 ba 2 2 2 ab 2 0 -0.06489377 2 a0 2 b 2 2b 2 a -0.05449035 2 b0 2 a 2 2a 2 b -0.05449035 2 20 2 2 2 00 2 2 -0.05271601 Energy: -294.78594326 CI Coefficients of symmetry 7 ============================= 2 2a 2 2 2 20 0 b -0.54757792 2 2b 2 2 2 20 0 a 0.54757792 2 2b 2 2 0 20 2 a -0.22179624 2 2a 2 2 0 20 2 b 0.22179624 b 20 2 2 2 20 a 2 0.17780031 a 20 2 2 2 20 b 2 -0.17780031 2 20 a 2 b 20 2 2 0.13537347 2 20 b 2 a 20 2 2 -0.13537347 2 2b 2 2 2 aa 0 b 0.10928590 2 2a 2 2 2 bb 0 a 0.10928590 2 b2 2 2 2 20 0 a 0.07737780 2 a2 2 2 2 20 0 b -0.07737780 2 2a 2 2 2 ab 0 b -0.07595818 2 2b 2 2 2 ba 0 a -0.07595818 2 20 a 2 2 2a b b 0.07294274 2 20 b 2 2 2b a a 0.07294274 2 2a 0 2 2 20 2 b 0.07242890 2 2b 0 2 2 20 2 a -0.07242890 2 2a a b 2 20 b 2 0.06394453 2 2b b a 2 20 a 2 0.06394453 2 2b a a 2 20 b 2 -0.06279574 2 2a b b 2 20 a 2 -0.06279574 2 2b 2 2 0 aa 2 b -0.05602923 2 2a 2 2 0 bb 2 a -0.05602923 2 2a 2 2 2 02 0 b 0.05204180 2 2b 2 2 2 02 0 a -0.05204180 2 20 a 2 2 2b b a -0.05099623 2 20 b 2 2 2a a b -0.05099623 2 2b 2 2 a 2a b 0 0.05048998 2 2a 2 2 b 2b a 0 0.05048998 Energy: -294.54377621 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.785943256263 Nuclear energy 212.85767471 Kinetic energy 294.42907129 One electron energy -820.90697908 Two electron energy 313.26336112 Virial ratio 2.00121208 !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 -294.543776206972 Nuclear energy 212.85767471 Kinetic energy 294.24315998 One electron energy -821.04672653 Two electron energy 313.64527561 Virial ratio 2.00102166 !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 -15.65107 3 1 s 0.99931 2.1 2.00000 -11.31843 1 1 s 1.00036 3.1 2.00000 -1.42782 1 2 s 0.39926 3 2 s 0.77328 4.1 2.00000 -0.93313 1 2 s 0.63762 3 1 pz 0.62217 7 1 s 0.37224 5.1 2.00000 -0.64411 1 1 pz 0.63823 3 1 py 0.30470 3 1 pz -0.45063 7 1 s 0.71537 7 3 s -0.37065 6.1 1.94726 -0.61014 3 2 s 0.44250 3 1 py 0.58224 3 1 pz 0.52071 1.2 1.95273 -0.64220 1 1 px 0.42015 3 1 px 0.71234 2.2 0.50845 0.02900 1 1 px 0.89821 3 1 px -0.56924 1.3 2.00000 -15.65110 3 1 s 0.99931 2.3 2.00000 -1.32297 3 2 s 0.88056 3 1 pz -0.25878 3.3 2.00000 -0.76802 1 1 py 0.52342 3 1 py -0.27272 3 1 pz 0.79468 4.3 1.93861 -0.54330 3 1 py 0.81204 3 1 pz 0.35662 1.4 1.90523 -0.50607 3 1 px 0.88046 1.5 2.00000 -15.65022 3 1 s 0.99924 2.5 2.00000 -11.31844 1 1 s 1.00078 3.5 2.00000 -1.17639 1 2 s 0.69498 3 2 s 0.61363 4.5 2.00000 -0.68244 1 1 pz 0.66239 3 2 s -0.35474 7 1 s 0.78495 7 3 s -0.44761 5.5 1.84416 -0.47466 1 2 s -0.40801 3 2 s 0.58973 3 4 s 0.31896 3 5 s 0.56230 3 1 pz 0.25391 3 1 py 0.69367 1.6 1.89805 -0.43171 1 1 px 0.68480 3 1 px 0.59151 2.6 0.10057 0.28637 1 1 px -0.80529 3 1 px 1.03447 1.7 2.00000 -15.65022 3 1 s 0.99843 2.7 2.00000 -1.01176 1 1 py 0.51024 3 2 s 0.79909 3 1 pz 0.30260 3 3 pz -0.27630 3.7 1.26141 -0.29856 1 1 py -0.45915 3 2 s 0.40060 3 5 s 0.25980 3 1 py 0.89211 1.8 0.64354 -0.06067 3 1 px 1.05462 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 0.91922386 2 20 2 0 2 20 2 2 -0.17294762 2 22 2 2 2 00 2 0 -0.14094289 2 2b 2 a 2 b0 2 a 0.11126264 2 2a 2 b 2 a0 2 b 0.11126264 2 2b 2 a 2 a0 2 b -0.08208437 2 2a 2 b 2 b0 2 a -0.08208437 2 b0 2 a 2 2b 2 a 0.07521474 2 a0 2 b 2 2a 2 b 0.07521474 2 ab 2 2 2 ba 2 0 -0.06471421 2 ba 2 2 2 ab 2 0 -0.06471421 2 a0 2 b 2 2b 2 a -0.05448191 2 b0 2 a 2 2a 2 b -0.05448191 2 20 2 2 2 00 2 2 -0.05273461 Energy: -294.78594326 CI Coefficients of symmetry 7 ============================= 2 2a 2 2 2 20 0 b -0.54778458 2 2b 2 2 2 20 0 a 0.54778458 2 2a 2 2 0 20 2 b 0.22189318 2 2b 2 2 0 20 2 a -0.22189318 b 20 2 2 2 20 a 2 0.17769661 a 20 2 2 2 20 b 2 -0.17769661 2 20 a 2 b 20 2 2 0.13530823 2 20 b 2 a 20 2 2 -0.13530823 2 2b 2 2 2 aa 0 b 0.10932323 2 2a 2 2 2 bb 0 a 0.10932323 2 b2 2 2 2 20 0 a 0.07648180 2 a2 2 2 2 20 0 b -0.07648180 2 2a 2 2 2 ab 0 b -0.07469392 2 2b 2 2 2 ba 0 a -0.07469392 2 20 a 2 2 2a b b 0.07293201 2 20 b 2 2 2b a a 0.07293201 2 2a 0 2 2 20 2 b 0.07245825 2 2b 0 2 2 20 2 a -0.07245825 2 2a a b 2 20 b 2 0.06396159 2 2b b a 2 20 a 2 0.06396159 2 2b a a 2 20 b 2 -0.06281529 2 2a b b 2 20 a 2 -0.06281529 2 2b 2 2 0 aa 2 b -0.05604819 2 2a 2 2 0 bb 2 a -0.05604819 2 2a 2 2 2 02 0 b 0.05214991 2 2b 2 2 2 02 0 a -0.05214991 2 20 a 2 2 2b b a -0.05099355 2 20 b 2 2 2a a b -0.05099355 2 2b 2 2 a 2a b 0 0.05049107 2 2a 2 2 b 2b a 0 0.05049107 Energy: -294.54377621 ********************************************************************************************************************************** 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 * 28.68 3.56 25.01 0.01 REAL TIME * 32.46 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: 1.16 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 -294.78594326 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34570874 Zeroth-order valence energy: -23.29377104 Zeroth-order total energy: -158.78180507 First-order energy: -136.00413818 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 1.07582057 -0.02274617 -294.80868943 -0.02274617 -0.93353713 0.76D-01 0.17D+00 5.07 2 1 1 1.24477704 -1.00917801 -295.79512127 -0.98643184 0.00078381 0.17D-03 0.11D-03 13.93 3 1 1 1.24484599 -1.00991690 -295.79586015 -0.00073888 -0.00058277 0.19D-05 0.25D-06 22.89 4 1 1 1.24491095 -1.00994061 -295.79588386 -0.00002371 0.00000328 0.21D-07 0.36D-08 31.75 5 1 1 1.24491063 -1.00994055 -295.79588381 0.00000005 -0.00000366 0.35D-09 0.34D-10 40.66 Energies without level shift correction: 5 1 1 1.24491063 -0.93646736 -295.72241062 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00444172 0.00201139 Space S -0.19133894 0.07540659 Space P -0.74068670 0.16749265 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.8% S 16.1% 13.8% P 0.3% 56.7% 0.5% Initialization: 6.5% Other: 2.5% Total CPU: 40.7 seconds ===================================== gnormi= 1.00201139 gnorms= 0.07540659 gnormp= 0.16749265 gnorm= 1.24491063 ecorri= -0.00444172 ecorrs= -0.19133894 ecorrp= -0.74068670 ecorr= -1.00994055 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9192238 22222/222\222/022\ 0.1933468 222220222022220222 -0.1729474 222222222222200220 -0.1409435 2222/0222\2222/22\ 0.1296968 2222/\2222222/\220 0.0822496 2222//2222222\\220 0.0817158 2222/\222222220220 0.0635853 2222202222222/\220 -0.0581661 222220222222200222 -0.0527340 22222/222/222\022\ -0.0505378 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 0.00201139 -0.00444172 1.00036020 Singles 0.07540659 -0.19133899 -0.41270201 Pairs 0.16749265 -0.74068671 -1.59759875 Total 1.24491063 -0.93646742 -1.00994055 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78594326 Nuclear energy 212.85767471 Kinetic energy 295.01968478 One electron energy -820.49260795 Two electron energy 311.83904943 Virial quotient -1.00263101 Correlation energy -1.00994055 !RSPT2 STATE 1.1 Energy -295.795883808176 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> -295.601274891335 Correlation energy -1.01501532 !RSPT3 STATE 1.1 Energy -295.800958577394 ********************************************************************************************************************************** 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 * 548.22 519.54 3.56 25.01 0.01 REAL TIME * 556.99 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 24 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.54377621 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.78D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11063 Number of singly external configurations: 13288146 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15119999 Total number of uncontracted configurations: 2002944547 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34570874 Zeroth-order valence energy: -21.95388032 Zeroth-order total energy: -157.44191436 First-order energy: -137.10186185 Diagonal Coupling coefficients finished. Storage:15285712 words, CPU-Time: 0.64 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.10784411 -0.03235323 -294.57612944 -0.03235323 -0.97439882 0.11D+00 0.17D+00 4.04 2 1 1 1.28107308 -1.05930582 -295.60308203 -1.02695259 0.00202425 0.46D-03 0.13D-03 12.74 3 1 1 1.28068497 -1.06027056 -295.60404677 -0.00096474 -0.00089484 0.16D-04 0.79D-06 21.42 4 1 1 1.28079429 -1.06031511 -295.60409132 -0.00004455 0.00002263 0.21D-05 0.47D-07 30.29 5 1 1 1.28083280 -1.06032726 -295.60410346 -0.00001214 -0.00001043 0.82D-06 0.53D-08 39.02 6 1 1 1.28084790 -1.06033195 -295.60410816 -0.00000469 0.00000023 0.33D-06 0.20D-08 47.71 7 1 1 1.28085925 -1.06033542 -295.60411162 -0.00000347 -0.00000045 0.14D-06 0.79D-09 56.46 8 1 1 1.28086616 -1.06033752 -295.60411372 -0.00000210 -0.00000012 0.61D-07 0.34D-09 65.20 9 1 1 1.28087085 -1.06033894 -295.60411514 -0.00000142 -0.00000010 0.26D-07 0.14D-09 74.01 10 1 1 1.28087390 -1.06033985 -295.60411606 -0.00000092 -0.00000006 0.11D-07 0.61D-10 82.76 11 1 1 1.28087591 -1.06034046 -295.60411667 -0.00000061 -0.00000004 0.47D-08 0.26D-10 91.57 Energies without level shift correction: 11 1 1 1.28087591 -0.97607769 -295.51985389 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00589201 0.00468103 Space S -0.23304996 0.10658779 Space P -0.73713571 0.16960709 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 16.4% 15.5% P 0.1% 61.6% 0.5% Initialization: 1.2% Other: 2.5% Total CPU: 91.6 seconds ===================================== gnormi= 1.00468103 gnorms= 0.10658779 gnormp= 0.16960709 gnorm= 1.28087591 ecorri= -0.00589201 ecorrs= -0.23304996 ecorrp= -0.73713571 ecorr= -1.06034046 Reference coefficients greater than 0.0500000 ============================================= 22222/22222222020\ 0.7746844 22222/22222202022\ -0.3138041 222/202222222202\2 0.2513014 22222022/222\20222 -0.1913548 22222/2222222\/20\ 0.1439527 22222/2222222/\20\ 0.1293738 22222022/22222/2\\ -0.1263218 22222/22/\222202\2 -0.1107844 2222/222222222020\ 0.1081622 22222/22022222022\ -0.1024717 22222/222222\2/2\0 0.0817519 22222/2222220\/22\ -0.0741123 22222/22222220220\ -0.0737509 222/2/222\2222/2\\ -0.0708841 22222/2222220/\22\ -0.0657902 22222/222222/\02\2 -0.0642475 222/2/222\22\20222 -0.0641638 22222/22\/222202\2 -0.0616690 222/222222222202\0 0.0610022 222/20222222\2/22\ -0.0559328 222220220/2222\222 0.0549528 222//\2222222202\2 0.0540062 2222/\22/222\20222 -0.0521793 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 0.00468103 -0.00589201 1.04753906 Singles 0.10658779 -0.23304989 -0.50633730 Pairs 0.16960709 -0.73713570 -1.60154222 Total 1.28087591 -0.97607761 -1.06034046 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.54377621 Nuclear energy 212.85767471 Kinetic energy 294.90328148 One electron energy -820.43107473 Two electron energy 311.96928335 Virial quotient -1.00237649 Correlation energy -1.06034046 !RSPT2 STATE 1.7 Energy -295.604116666739 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> -295.346962790755 Correlation energy -1.02878235 !RSPT3 STATE 1.7 Energy -295.572558556852 ********************************************************************************************************************************** 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 * 1107.87 559.65 519.54 3.56 25.01 0.01 REAL TIME * 1125.43 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 -294.78594326 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.57D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34570874 Zeroth-order valence energy: -15.94290673 Zeroth-order total energy: -151.43094076 First-order energy: -143.35500249 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.68 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 1.07035175 -0.02110553 -294.80704878 -0.02110553 -0.92634860 0.70D-01 0.17D+00 3.56 2 1 1 1.23835206 -1.00015760 -295.78610086 -0.97905207 0.00068504 0.14D-03 0.10D-03 12.28 3 1 1 1.23841238 -1.00082710 -295.78677036 -0.00066950 -0.00052652 0.13D-05 0.19D-06 21.16 4 1 1 1.23847198 -1.00084837 -295.78679162 -0.00002126 0.00000150 0.11D-07 0.26D-08 29.90 5 1 1 1.23847157 -1.00084826 -295.78679151 0.00000011 -0.00000294 0.14D-09 0.18D-10 38.61 6 1 1 1.23847183 -1.00084833 -295.78679159 -0.00000008 0.00000001 0.20D-11 0.26D-12 47.35 Energies without level shift correction: 6 1 1 1.23847183 -0.92930678 -295.71525004 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00430113 0.00186964 Space S -0.18587221 0.07007934 Space P -0.73913344 0.16652285 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 16.5% 14.7% P 0.3% 59.9% 0.5% Initialization: 2.4% Other: 2.6% Total CPU: 47.4 seconds ===================================== gnormi= 1.00186964 gnorms= 0.07007934 gnormp= 0.16652285 gnorm= 1.23847183 ecorri= -0.00430113 ecorrs= -0.18587221 ecorrp= -0.73913344 ecorr= -1.00084833 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9192238 22222/222\222/022\ 0.1933468 222220222022220222 -0.1729474 222222222222200220 -0.1409435 2222/0222\2222/22\ 0.1296968 2222/\2222222/\220 0.0822496 2222//2222222\\220 0.0817158 2222/\222222220220 0.0635853 2222202222222/\220 -0.0581661 222220222222200222 -0.0527340 22222/222/222\022\ -0.0505378 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 0.00186964 -0.00430113 0.99158381 Singles 0.07007934 -0.18587219 -0.40036269 Pairs 0.16652285 -0.73913343 -1.59206945 Total 1.23847183 -0.92930675 -1.00084833 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78594326 Nuclear energy 212.85767471 Kinetic energy 295.02331945 One electron energy -820.49848101 Two electron energy 311.85401471 Virial quotient -1.00258784 Correlation energy -1.00084833 !RSPT2 STATE 1.1 Energy -295.786791587561 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> -295.605748744784 Correlation energy -1.01530598 !RSPT3 STATE 1.1 Energy -295.801249240812 ********************************************************************************************************************************** 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 * 1632.68 524.81 559.65 519.54 3.56 25.01 0.01 REAL TIME * 1655.68 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 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 24 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.54377621 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.78D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11063 Number of singly external configurations: 13288146 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15119999 Total number of uncontracted configurations: 2002944547 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34570874 Zeroth-order valence energy: -14.99468882 Zeroth-order total energy: -150.48272285 First-order energy: -144.06105336 Diagonal Coupling coefficients finished. Storage:15285712 words, CPU-Time: 0.67 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.08734360 -0.02620308 -294.56997929 -0.02620308 -0.95033619 0.87D-01 0.17D+00 3.92 2 1 1 1.25547530 -1.02731575 -295.57109196 -1.00111267 0.00169664 0.26D-03 0.93D-04 12.71 3 1 1 1.25464542 -1.02788305 -295.57165925 -0.00056730 -0.00066965 0.26D-05 0.33D-06 21.41 4 1 1 1.25472076 -1.02791136 -295.57168757 -0.00002831 0.00001302 0.34D-07 0.40D-08 30.20 5 1 1 1.25472231 -1.02791189 -295.57168810 -0.00000053 -0.00000509 0.61D-09 0.51D-10 38.95 6 1 1 1.25472276 -1.02791202 -295.57168823 -0.00000013 0.00000017 0.14D-10 0.78D-12 47.67 Energies without level shift correction: 6 1 1 1.25472276 -0.95149520 -295.49527140 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00496967 0.00290566 Space S -0.21608425 0.08636042 Space P -0.73044127 0.16545667 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 16.6% 14.8% P 0.3% 59.1% 0.5% Initialization: 2.4% Other: 2.6% Total CPU: 47.7 seconds ===================================== gnormi= 1.00290566 gnorms= 0.08636042 gnormp= 0.16545667 gnorm= 1.25472276 ecorri= -0.00496967 ecorrs= -0.21608425 ecorrp= -0.73044127 ecorr= -1.02791202 Reference coefficients greater than 0.0500000 ============================================= 22222/22222222020\ 0.7746844 22222/22222202022\ -0.3138041 222/202222222202\2 0.2513014 22222022/222\20222 -0.1913548 22222/2222222\/20\ 0.1439527 22222/2222222/\20\ 0.1293738 22222022/22222/2\\ -0.1263218 22222/22/\222202\2 -0.1107844 2222/222222222020\ 0.1081622 22222/22022222022\ -0.1024717 22222/222222\2/2\0 0.0817519 22222/2222220\/22\ -0.0741123 22222/22222220220\ -0.0737509 222/2/222\2222/2\\ -0.0708841 22222/2222220/\22\ -0.0657902 22222/222222/\02\2 -0.0642475 222/2/222\22\20222 -0.0641638 22222/22\/222202\2 -0.0616690 222/222222222202\0 0.0610022 222/20222222\2/22\ -0.0559328 222220220/2222\222 0.0549528 222//\2222222202\2 0.0540062 2222/\22/222\20222 -0.0521793 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 0.00290566 -0.00496967 1.01717436 Singles 0.08636042 -0.21608420 -0.46687692 Pairs 0.16545667 -0.73044126 -1.57820946 Total 1.25472276 -0.95149513 -1.02791202 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.54377621 Nuclear energy 212.85767471 Kinetic energy 294.90555495 One electron energy -820.50605540 Two electron energy 312.07669247 Virial quotient -1.00225880 Correlation energy -1.02791202 !RSPT2 STATE 1.7 Energy -295.571688231534 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> -295.364337770955 Correlation energy -1.02957724 !RSPT3 STATE 1.7 Energy -295.573353444139 ********************************************************************************************************************************** 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 * 2155.09 522.41 524.81 559.65 519.54 3.56 25.01 0.01 REAL TIME * 2183.55 SEC DISK USED * 3.17 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.573353444139 RS3 RS3 RS3 RS3 MULTI -295.57335344 -295.80124924 -295.57255856 -295.80095858 -294.54377621 ********************************************************************************************************************************** Molpro calculation terminated