 Entering Gaussian System, Link 0=g16
 Initial command:
 /gpfs/softs/softwares/Gaussian/g16/l1.exe "/gpfs/workdir/jacovellau/metallorings/C13/Gau-196597.inp" -scrdir="/gpfs/workdir/jacovellau/metallorings/C13/"
 Entering Link 1 = /gpfs/softs/softwares/Gaussian/g16/l1.exe PID=    196598.
  
 Copyright (c) 1988-2017, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision B.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevB.01 20-Dec-2017
                 4-Nov-2024 
 ******************************************
 %nprocshared=12
 Will use up to   12 processors via shared memory.
 -------------------------------
 #p pop=hirshfeld def2tzvp m062x
 -------------------------------
 1/38=1,172=1/1;
 2/12=2,17=6,18=5,40=1/2;
 3/5=44,7=101,11=2,25=1,30=1,74=-55/1,2,3;
 4//1;
 5/5=2,38=5/2;
 6/7=2,8=2,9=2,10=2,28=1,79=1/1;
 99/5=1,9=1/99;
 Leave Link    1 at Mon Nov  4 13:43:04 2024, MaxMem=           0 cpu:               0.2 elap:               0.3
 (Enter /gpfs/softs/softwares/Gaussian/g16/l101.exe)
 -------------------
 Title Card Required
 -------------------
 Symbolic Z-matrix:
 Charge =  1 Multiplicity = 2
 C                     2.19061  -1.38911   0.00009 
 C                     2.74025  -0.1789    0.00018 
 C                     2.43024   1.01253   0.00007 
 C                     1.67205   2.13183  -0.00003 
 C                     0.55276   2.61538  -0.00011 
 C                    -0.80341   2.53663  -0.00011 
 C                    -1.88194   1.96402  -0.00004 
 C                    -2.50602   0.77007   0.00009 
 C                    -2.71377  -0.44874   0.00018 
 C                    -2.04214  -1.58643   0.0001 
 C                    -1.16304  -2.49309  -0.00012 
 C                     0.12197  -2.56865  -0.00013 
 C                     1.40244  -2.36554  -0.00015 
 
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     13 NQM=       13 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          12          12          12          12          12          12          12          12          12
 AtmWgt=  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000  12.0000000
 NucSpn=           0           0           0           0           0           0           0           0           0           0
 AtZEff=  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 AtZNuc=   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000   6.0000000

  Atom        11          12          13
 IAtWgt=          12          12          12
 AtmWgt=  12.0000000  12.0000000  12.0000000
 NucSpn=           0           0           0
 AtZEff=  -0.0000000  -0.0000000  -0.0000000
 NQMom=    0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000
 AtZNuc=   6.0000000   6.0000000   6.0000000
 Leave Link  101 at Mon Nov  4 13:43:04 2024, MaxMem=   104857600 cpu:               0.1 elap:               0.1
 (Enter /gpfs/softs/softwares/Gaussian/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.190608   -1.389110    0.000085
      2          6           0        2.740252   -0.178898    0.000180
      3          6           0        2.430241    1.012530    0.000072
      4          6           0        1.672046    2.131827   -0.000033
      5          6           0        0.552762    2.615382   -0.000112
      6          6           0       -0.803405    2.536631   -0.000113
      7          6           0       -1.881936    1.964019   -0.000041
      8          6           0       -2.506018    0.770071    0.000086
      9          6           0       -2.713774   -0.448741    0.000181
     10          6           0       -2.042140   -1.586429    0.000095
     11          6           0       -1.163043   -2.493091   -0.000120
     12          6           0        0.121972   -2.568652   -0.000132
     13          6           0        1.402435   -2.365540   -0.000149
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  C    1.329181   0.000000
     3  C    2.413566   1.231100   0.000000
     4  C    3.558919   2.545685   1.351919   0.000000
     5  C    4.326488   3.548678   2.468615   1.219271   0.000000
     6  C    4.937161   4.464482   3.574822   2.508331   1.358452
     7  C    5.275328   5.094773   4.415903   3.557941   2.520323
     8  C    5.169174   5.331406   4.942210   4.394383   3.572297
     9  C    4.993722   5.460697   5.347542   5.088688   4.478739
    10  C    4.237345   4.985220   5.172696   5.255531   4.938495
    11  C    3.530687   4.537753   5.020067   5.424721   5.388922
    12  C    2.381297   3.544900   4.260630   4.949468   5.201902
    13  C    1.254844   2.563427   3.530969   4.505441   5.052873
                    6          7          8          9         10
     6  C    0.000000
     7  C    1.221112   0.000000
     8  C    2.453492   1.347216   0.000000
     9  C    3.544285   2.552130   1.236392   0.000000
    10  C    4.305123   3.554061   2.401723   1.321146   0.000000
    11  C    5.042563   4.514713   3.528712   2.565957   1.262873
    12  C    5.188472   4.955881   4.248930   3.540548   2.376582
    13  C    5.375594   5.434351   5.010794   4.540627   3.531588
                   11         12         13
    11  C    0.000000
    12  C    1.287235   0.000000
    13  C    2.568647   1.296472   0.000000
 Stoichiometry    C13(1+,2)
 Framework group  C1[X(C13)]
 Deg. of freedom    33
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        2.190610   -1.389107    0.000085
      2          6           0        2.740252   -0.178894    0.000180
      3          6           0        2.430240    1.012533    0.000072
      4          6           0        1.672043    2.131829   -0.000033
      5          6           0        0.552759    2.615383   -0.000112
      6          6           0       -0.803408    2.536630   -0.000113
      7          6           0       -1.881939    1.964017   -0.000041
      8          6           0       -2.506019    0.770068    0.000086
      9          6           0       -2.713773   -0.448744    0.000181
     10          6           0       -2.042138   -1.586432    0.000095
     11          6           0       -1.163040   -2.493092   -0.000120
     12          6           0        0.121975   -2.568652   -0.000132
     13          6           0        1.402438   -2.365538   -0.000149
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.9079619           0.9027531           0.4526750
 Leave Link  202 at Mon Nov  4 13:43:04 2024, MaxMem=   104857600 cpu:               0.1 elap:               0.0
 (Enter /gpfs/softs/softwares/Gaussian/g16/l301.exe)
 Standard basis: def2TZVP (5D, 7F)
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   468 symmetry adapted cartesian basis functions of A   symmetry.
 There are   403 symmetry adapted basis functions of A   symmetry.
   403 basis functions,   663 primitive gaussians,   468 cartesian basis functions
    39 alpha electrons       38 beta electrons
       nuclear repulsion energy       514.8591277648 Hartrees.
 IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX=  0.540000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=  4
 NAtoms=   13 NActive=   13 NUniq=   13 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Leave Link  301 at Mon Nov  4 13:43:04 2024, MaxMem=   104857600 cpu:               0.1 elap:               0.1
 (Enter /gpfs/softs/softwares/Gaussian/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   10296 NPrTT=   34216 LenC2=    9770 LenP2D=   23806.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 NBasis=   403 RedAO= T EigKep=  6.69D-06  NBF=   403
 NBsUse=   403 1.00D-06 EigRej= -1.00D+00 NBFU=   403
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   458   458   458   458   458 MxSgAt=    13 MxSgA2=    13.
 Leave Link  302 at Mon Nov  4 13:43:05 2024, MaxMem=   104857600 cpu:               4.6 elap:               0.8
 (Enter /gpfs/softs/softwares/Gaussian/g16/l303.exe)
 DipDrv:  MaxL=1.
 Leave Link  303 at Mon Nov  4 13:43:05 2024, MaxMem=   104857600 cpu:               0.3 elap:               0.1
 (Enter /gpfs/softs/softwares/Gaussian/g16/l401.exe)
 ExpMin= 9.52D-02 ExpMax= 1.36D+04 ExpMxC= 4.63D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 1009 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 1009 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Harris En= -494.386617668624    
 JPrj=0 DoOrth=F DoCkMO=F.
 Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
 Leave Link  401 at Mon Nov  4 13:43:09 2024, MaxMem=   104857600 cpu:              38.9 elap:               3.6
 (Enter /gpfs/softs/softwares/Gaussian/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 UHF open shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=   104857600 LenX=   104410065 LenY=   104190573
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.
 Integral accuracy reduced to 1.0D-05 until final iterations.

 Cycle   1  Pass 0  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=F KAlg= 0 I1Cent=           0 FoldK=F
 IRaf= 900000000 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=         0 IOpCl=  1 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -494.353169942038    
 DIIS: error= 3.07D-02 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -494.353169942038     IErMin= 1 ErrMin= 3.07D-02
 ErrMax= 3.07D-02  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
 IDIUse=3 WtCom= 6.93D-01 WtEn= 3.07D-01
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.125 Goal=   None    Shift=    0.000
 Gap=     0.111 Goal=   None    Shift=    0.000
 GapD=    0.111 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
 Damping current iteration by 5.00D-01
 RMSDP=2.63D-03 MaxDP=9.20D-02              OVMax= 1.01D-01

 Cycle   2  Pass 0  IDiag  1:
 RMSU=  1.25D-03    CP:  9.53D-01
 E= -494.456402715412     Delta-E=       -0.103232773373 Rises=F Damp=T
 DIIS: error= 9.78D-03 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -494.456402715412     IErMin= 2 ErrMin= 9.78D-03
 ErrMax= 9.78D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-01 BMatP= 1.03D+00
 IDIUse=3 WtCom= 9.02D-01 WtEn= 9.78D-02
 Coeff-Com: -0.392D+00 0.139D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.353D+00 0.135D+01
 Gap=     0.150 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=1.55D-03 MaxDP=5.03D-02 DE=-1.03D-01 OVMax= 6.18D-02

 Cycle   3  Pass 0  IDiag  1:
 RMSU=  1.39D-03    CP:  9.35D-01  1.53D+00
 E= -494.541353302336     Delta-E=       -0.084950586924 Rises=F Damp=F
 DIIS: error= 5.25D-03 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -494.541353302336     IErMin= 3 ErrMin= 5.25D-03
 ErrMax= 5.25D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-02 BMatP= 1.23D-01
 IDIUse=3 WtCom= 9.47D-01 WtEn= 5.25D-02
 Coeff-Com: -0.151D+00 0.425D+00 0.727D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.143D+00 0.402D+00 0.741D+00
 Gap=     0.128 Goal=   None    Shift=    0.000
 Gap=     0.133 Goal=   None    Shift=    0.000
 RMSDP=4.23D-04 MaxDP=1.21D-02 DE=-8.50D-02 OVMax= 4.53D-02

 Cycle   4  Pass 0  IDiag  1:
 RMSU=  3.65D-04    CP:  9.37D-01  1.49D+00  1.15D+00
 E= -494.543569577776     Delta-E=       -0.002216275440 Rises=F Damp=F
 DIIS: error= 4.29D-03 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -494.543569577776     IErMin= 4 ErrMin= 4.29D-03
 ErrMax= 4.29D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-03 BMatP= 1.15D-02
 IDIUse=3 WtCom= 9.57D-01 WtEn= 4.29D-02
 Coeff-Com: -0.475D-01 0.113D+00 0.393D+00 0.541D+00
 Coeff-En:   0.000D+00 0.000D+00 0.196D+00 0.804D+00
 Coeff:     -0.454D-01 0.108D+00 0.385D+00 0.552D+00
 Gap=     0.127 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=3.43D-04 MaxDP=8.37D-03 DE=-2.22D-03 OVMax= 2.19D-02

 Cycle   5  Pass 0  IDiag  1:
 RMSU=  2.52D-04    CP:  9.34D-01  1.50D+00  1.23D+00  1.56D+00
 E= -494.544655483830     Delta-E=       -0.001085906055 Rises=F Damp=F
 DIIS: error= 2.39D-03 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -494.544655483830     IErMin= 5 ErrMin= 2.39D-03
 ErrMax= 2.39D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-03 BMatP= 3.89D-03
 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.39D-02
 Coeff-Com: -0.981D-02 0.151D-01 0.167D+00 0.362D+00 0.466D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.115D+00 0.885D+00
 Coeff:     -0.957D-02 0.148D-01 0.163D+00 0.356D+00 0.476D+00
 Gap=     0.128 Goal=   None    Shift=    0.000
 Gap=     0.138 Goal=   None    Shift=    0.000
 RMSDP=4.12D-04 MaxDP=1.06D-02 DE=-1.09D-03 OVMax= 1.09D-02

 Cycle   6  Pass 0  IDiag  1:
 RMSU=  1.43D-04    CP:  9.32D-01  1.53D+00  1.32D+00  2.30D+00  1.95D+00
 E= -494.545056805419     Delta-E=       -0.000401321589 Rises=F Damp=F
 DIIS: error= 1.02D-03 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -494.545056805419     IErMin= 6 ErrMin= 1.02D-03
 ErrMax= 1.02D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-04 BMatP= 1.06D-03
 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.02D-02
 Coeff-Com:  0.488D-02-0.147D-01-0.115D-01 0.285D-01 0.182D+00 0.810D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.483D-02-0.145D-01-0.114D-01 0.282D-01 0.181D+00 0.812D+00
 Gap=     0.129 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=9.99D-04 MaxDP=2.86D-02 DE=-4.01D-04 OVMax= 8.33D-03

 Cycle   7  Pass 0  IDiag  1:
 RMSU=  5.32D-04    CP:  9.25D-01  1.62D+00  1.51D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00
 E= -494.545227644005     Delta-E=       -0.000170838586 Rises=F Damp=F
 DIIS: error= 7.65D-04 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -494.545227644005     IErMin= 7 ErrMin= 7.65D-04
 ErrMax= 7.65D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-04 BMatP= 2.01D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03
 Coeff-Com:  0.289D-02-0.911D-02-0.365D-02 0.221D-01 0.115D+00 0.538D+00
 Coeff-Com:  0.335D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.100D+01
 Coeff:      0.287D-02-0.904D-02-0.362D-02 0.219D-01 0.114D+00 0.534D+00
 Coeff:      0.340D+00
 Gap=     0.129 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=5.41D-04 MaxDP=1.72D-02 DE=-1.71D-04 OVMax= 1.55D-03

 Cycle   8  Pass 0  IDiag  1:
 RMSU=  1.52D-04    CP:  9.22D-01  1.68D+00  1.59D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  1.94D+00
 E= -494.545266619292     Delta-E=       -0.000038975287 Rises=F Damp=F
 DIIS: error= 8.00D-04 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -494.545266619292     IErMin= 7 ErrMin= 7.65D-04
 ErrMax= 8.00D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-04 BMatP= 1.86D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.65D-03
 Coeff-Com:  0.520D-02-0.138D-01-0.317D-01-0.327D-01 0.547D-01 0.690D+00
 Coeff-Com:  0.158D+01-0.125D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.516D-02-0.137D-01-0.314D-01-0.325D-01 0.543D-01 0.685D+00
 Coeff:      0.156D+01-0.123D+01
 Gap=     0.129 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=6.11D-04 MaxDP=1.92D-02 DE=-3.90D-05 OVMax= 5.41D-04

 Cycle   9  Pass 0  IDiag  1:
 RMSU=  1.06D-04    CP:  9.28D-01  1.60D+00  1.53D+00  3.00D+00  3.00D+00
                    CP:  3.00D+00  9.01D-01 -2.27D-01
 E= -494.545258927332     Delta-E=        0.000007691960 Rises=F Damp=F
 DIIS: error= 7.62D-04 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 8 EnMin= -494.545266619292     IErMin= 9 ErrMin= 7.62D-04
 ErrMax= 7.62D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-04 BMatP= 1.86D-04
 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.62D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.678D-02-0.159D-01-0.638D-01-0.118D+00-0.796D-01 0.687D+00
 Coeff-Com:  0.359D+01-0.570D+01 0.270D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.678D-02-0.159D-01-0.638D-01-0.118D+00-0.796D-01 0.687D+00
 Coeff:      0.359D+01-0.570D+01 0.270D+01
 Gap=     0.129 Goal=   None    Shift=    0.000
 Gap=     0.140 Goal=   None    Shift=    0.000
 RMSDP=2.34D-03 MaxDP=8.89D-02 DE= 7.69D-06 OVMax= 1.97D-03

 Cycle  10  Pass 0  IDiag  1:
 RMSU=  8.12D-04    CP:  9.71D-01  1.18D+00  1.54D+00  1.14D+00 -1.67D+00
                    CP: -2.62D+00 -1.12D-01 -7.49D-01  3.00D+00
 E= -494.545219144503     Delta-E=        0.000039782829 Rises=F Damp=F
 DIIS: error= 4.71D-04 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin= 8 EnMin= -494.545266619292     IErMin=10 ErrMin= 4.71D-04
 ErrMax= 4.71D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.96D-05 BMatP= 1.82D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.71D-03
 Rare condition: small coef for last iteration:  0.000D+00
 Coeff-Com:  0.625D-02-0.134D-01-0.726D-01-0.154D+00-0.161D+00 0.378D+00
 Coeff-Com:  0.269D+01-0.512D+01 0.262D+01 0.834D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.625D-02-0.134D-01-0.726D-01-0.154D+00-0.161D+00 0.378D+00
 Coeff:      0.269D+01-0.512D+01 0.262D+01 0.834D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=2.81D-03 MaxDP=1.47D-01 DE= 3.98D-05 OVMax= 4.69D-03

 Problem detected with inexpensive integrals.
 Switching to full accuracy and repeating last cycle.
 Cycle  11  Pass 1  IDiag  1:
 E= -494.545089211906     Delta-E=        0.000129932597 Rises=F Damp=F
 DIIS: error= 9.55D-04 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -494.545089211906     IErMin= 1 ErrMin= 9.55D-04
 ErrMax= 9.55D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.78D-04 BMatP= 3.78D-04
 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.55D-03
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=2.01D-03 MaxDP=9.41D-02 DE= 1.30D-04 OVMax= 4.93D-03

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.89D-03    CP:  9.22D-01
 E= -494.545156556667     Delta-E=       -0.000067344761 Rises=F Damp=F
 DIIS: error= 5.01D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -494.545156556667     IErMin= 2 ErrMin= 5.01D-04
 ErrMax= 5.01D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-05 BMatP= 3.78D-04
 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.01D-03
 Coeff-Com:  0.217D+00 0.783D+00
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:      0.216D+00 0.784D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=6.27D-05 MaxDP=1.92D-03 DE=-6.73D-05 OVMax= 2.88D-03

 Cycle  13  Pass 1  IDiag  1:
 RMSU=  3.77D-05    CP:  9.20D-01  1.03D+00
 E= -494.545151055637     Delta-E=        0.000005501030 Rises=F Damp=F
 DIIS: error= 6.49D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 2 EnMin= -494.545156556667     IErMin= 2 ErrMin= 5.01D-04
 ErrMax= 6.49D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 9.41D-05
 IDIUse=3 WtCom= 2.82D-01 WtEn= 7.18D-01
 Coeff-Com: -0.333D-01 0.592D+00 0.441D+00
 Coeff-En:   0.000D+00 0.534D+00 0.466D+00
 Coeff:     -0.938D-02 0.550D+00 0.459D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.141 Goal=   None    Shift=    0.000
 RMSDP=2.34D-05 MaxDP=7.75D-04 DE= 5.50D-06 OVMax= 2.17D-03

 Cycle  14  Pass 1  IDiag  1:
 RMSU=  1.83D-05    CP:  9.20D-01  1.03D+00  9.92D-01
 E= -494.545201588850     Delta-E=       -0.000050533213 Rises=F Damp=F
 DIIS: error= 1.66D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -494.545201588850     IErMin= 4 ErrMin= 1.66D-04
 ErrMax= 1.66D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-06 BMatP= 9.41D-05
 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.66D-03
 Coeff-Com:  0.172D-01-0.103D+01-0.403D+00 0.241D+01
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.172D-01-0.103D+01-0.403D+00 0.241D+01
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.82D-05 MaxDP=1.15D-03 DE=-5.05D-05 OVMax= 4.74D-03

 Cycle  15  Pass 1  IDiag  1:
 RMSU=  2.10D-05    CP:  9.20D-01  1.04D+00  1.34D+00  1.70D+00
 E= -494.545215864027     Delta-E=       -0.000014275178 Rises=F Damp=F
 DIIS: error= 1.15D-04 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -494.545215864027     IErMin= 5 ErrMin= 1.15D-04
 ErrMax= 1.15D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-06 BMatP= 7.72D-06
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.15D-03
 Coeff-Com:  0.179D-01-0.830D+00-0.362D+00 0.172D+01 0.456D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:      0.179D-01-0.829D+00-0.361D+00 0.172D+01 0.457D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=6.26D-06 MaxDP=2.58D-04 DE=-1.43D-05 OVMax= 8.69D-04

 Cycle  16  Pass 1  IDiag  1:
 RMSU=  2.58D-06    CP:  9.20D-01  1.04D+00  1.38D+00  1.81D+00  1.24D+00
 E= -494.545217515754     Delta-E=       -0.000001651727 Rises=F Damp=F
 DIIS: error= 4.01D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -494.545217515754     IErMin= 6 ErrMin= 4.01D-05
 ErrMax= 4.01D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-07 BMatP= 3.29D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.675D-02-0.282D+00-0.128D+00 0.553D+00 0.212D+00 0.638D+00
 Coeff:      0.675D-02-0.282D+00-0.128D+00 0.553D+00 0.212D+00 0.638D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.32D-06 MaxDP=8.89D-05 DE=-1.65D-06 OVMax= 2.97D-04

 Cycle  17  Pass 1  IDiag  1:
 RMSU=  1.29D-06    CP:  9.20D-01  1.03D+00  1.37D+00  1.83D+00  1.31D+00
                    CP:  1.06D+00
 E= -494.545217710107     Delta-E=       -0.000000194353 Rises=F Damp=F
 DIIS: error= 2.39D-05 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -494.545217710107     IErMin= 7 ErrMin= 2.39D-05
 ErrMax= 2.39D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 8.14D-08 BMatP= 2.28D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.643D-02 0.311D+00 0.133D+00-0.663D+00-0.146D+00 0.221D+00
 Coeff-Com:  0.115D+01
 Coeff:     -0.643D-02 0.311D+00 0.133D+00-0.663D+00-0.146D+00 0.221D+00
 Coeff:      0.115D+01
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=3.23D-06 MaxDP=1.47D-04 DE=-1.94D-07 OVMax= 3.53D-04

 Cycle  18  Pass 1  IDiag  1:
 RMSU=  1.19D-06    CP:  9.20D-01  1.03D+00  1.36D+00  1.83D+00  1.41D+00
                    CP:  1.37D+00  2.10D+00
 E= -494.545217897914     Delta-E=       -0.000000187806 Rises=F Damp=F
 DIIS: error= 1.74D-05 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -494.545217897914     IErMin= 8 ErrMin= 1.74D-05
 ErrMax= 1.74D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.18D-08 BMatP= 8.14D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.442D-02 0.199D+00 0.869D-01-0.409D+00-0.115D+00-0.170D+00
 Coeff-Com:  0.457D+00 0.956D+00
 Coeff:     -0.442D-02 0.199D+00 0.869D-01-0.409D+00-0.115D+00-0.170D+00
 Coeff:      0.457D+00 0.956D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.64D-06 MaxDP=8.16D-05 DE=-1.88D-07 OVMax= 2.85D-04

 Cycle  19  Pass 1  IDiag  1:
 RMSU=  5.46D-07    CP:  9.20D-01  1.03D+00  1.37D+00  1.85D+00  1.44D+00
                    CP:  1.46D+00  2.87D+00  1.58D+00
 E= -494.545217956269     Delta-E=       -0.000000058356 Rises=F Damp=F
 DIIS: error= 9.38D-06 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -494.545217956269     IErMin= 9 ErrMin= 9.38D-06
 ErrMax= 9.38D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-08 BMatP= 3.18D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.366D-03 0.583D-02 0.429D-02-0.408D-03-0.183D-01-0.242D+00
 Coeff-Com: -0.216D+00 0.760D+00 0.707D+00
 Coeff:     -0.366D-03 0.583D-02 0.429D-02-0.408D-03-0.183D-01-0.242D+00
 Coeff:     -0.216D+00 0.760D+00 0.707D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.18D-06 MaxDP=5.99D-05 DE=-5.84D-08 OVMax= 1.49D-04

 Cycle  20  Pass 1  IDiag  1:
 RMSU=  5.69D-07    CP:  9.20D-01  1.03D+00  1.38D+00  1.87D+00  1.46D+00
                    CP:  1.53D+00  3.00D+00  2.03D+00  1.42D+00
 E= -494.545217975300     Delta-E=       -0.000000019030 Rises=F Damp=F
 DIIS: error= 1.85D-06 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -494.545217975300     IErMin=10 ErrMin= 1.85D-06
 ErrMax= 1.85D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-09 BMatP= 2.10D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.445D-03-0.250D-01-0.999D-02 0.573D-01 0.659D-02-0.888D-01
 Coeff-Com: -0.181D+00 0.242D+00 0.342D+00 0.656D+00
 Coeff:      0.445D-03-0.250D-01-0.999D-02 0.573D-01 0.659D-02-0.888D-01
 Coeff:     -0.181D+00 0.242D+00 0.342D+00 0.656D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.86D-07 MaxDP=1.32D-05 DE=-1.90D-08 OVMax= 3.58D-05

 Cycle  21  Pass 1  IDiag  1:
 RMSU=  9.32D-08    CP:  9.20D-01  1.03D+00  1.38D+00  1.88D+00  1.46D+00
                    CP:  1.55D+00  3.00D+00  2.12D+00  1.59D+00  1.26D+00
 E= -494.545217976542     Delta-E=       -0.000000001242 Rises=F Damp=F
 DIIS: error= 1.07D-06 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -494.545217976542     IErMin=11 ErrMin= 1.07D-06
 ErrMax= 1.07D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-10 BMatP= 2.08D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.204D-03-0.795D-02-0.363D-02 0.149D-01 0.667D-02 0.391D-01
 Coeff-Com: -0.207D-02-0.116D+00-0.668D-01 0.181D+00 0.954D+00
 Coeff:      0.204D-03-0.795D-02-0.363D-02 0.149D-01 0.667D-02 0.391D-01
 Coeff:     -0.207D-02-0.116D+00-0.668D-01 0.181D+00 0.954D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=1.23D-07 MaxDP=4.97D-06 DE=-1.24D-09 OVMax= 1.14D-05

 Cycle  22  Pass 1  IDiag  1:
 RMSU=  7.30D-08    CP:  9.20D-01  1.03D+00  1.38D+00  1.88D+00  1.46D+00
                    CP:  1.55D+00  3.00D+00  2.16D+00  1.68D+00  1.34D+00
                    CP:  1.43D+00
 E= -494.545217976909     Delta-E=       -0.000000000367 Rises=F Damp=F
 DIIS: error= 5.65D-07 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=12 EnMin= -494.545217976909     IErMin=12 ErrMin= 5.65D-07
 ErrMax= 5.65D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.73D-11 BMatP= 3.50D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.898D-04 0.628D-02 0.237D-02-0.156D-01 0.294D-03 0.497D-01
 Coeff-Com:  0.623D-01-0.134D+00-0.148D+00-0.152D+00 0.383D+00 0.946D+00
 Coeff:     -0.898D-04 0.628D-02 0.237D-02-0.156D-01 0.294D-03 0.497D-01
 Coeff:      0.623D-01-0.134D+00-0.148D+00-0.152D+00 0.383D+00 0.946D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=7.92D-08 MaxDP=3.61D-06 DE=-3.67D-10 OVMax= 8.43D-06

 Cycle  23  Pass 1  IDiag  1:
 RMSU=  3.30D-08    CP:  9.20D-01  1.03D+00  1.38D+00  1.88D+00  1.46D+00
                    CP:  1.55D+00  3.00D+00  2.18D+00  1.73D+00  1.38D+00
                    CP:  1.79D+00  1.59D+00
 E= -494.545217977017     Delta-E=       -0.000000000108 Rises=F Damp=F
 DIIS: error= 1.55D-07 at cycle  13 NSaved=  13.
 NSaved=13 IEnMin=13 EnMin= -494.545217977017     IErMin=13 ErrMin= 1.55D-07
 ErrMax= 1.55D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 9.73D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.738D-04 0.434D-02 0.171D-02-0.102D-01-0.720D-03 0.206D-01
 Coeff-Com:  0.333D-01-0.548D-01-0.688D-01-0.104D+00 0.687D-01 0.493D+00
 Coeff-Com:  0.617D+00
 Coeff:     -0.738D-04 0.434D-02 0.171D-02-0.102D-01-0.720D-03 0.206D-01
 Coeff:      0.333D-01-0.548D-01-0.688D-01-0.104D+00 0.687D-01 0.493D+00
 Coeff:      0.617D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=2.15D-08 MaxDP=8.46D-07 DE=-1.08D-10 OVMax= 2.35D-06

 Cycle  24  Pass 1  IDiag  1:
 RMSU=  1.08D-08    CP:  9.20D-01  1.03D+00  1.38D+00  1.88D+00  1.46D+00
                    CP:  1.55D+00  3.00D+00  2.18D+00  1.73D+00  1.40D+00
                    CP:  1.87D+00  1.73D+00  1.19D+00
 E= -494.545217977034     Delta-E=       -0.000000000017 Rises=F Damp=F
 DIIS: error= 9.65D-08 at cycle  14 NSaved=  14.
 NSaved=14 IEnMin=14 EnMin= -494.545217977034     IErMin=14 ErrMin= 9.65D-08
 ErrMax= 9.65D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-12 BMatP= 2.38D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.189D-04 0.982D-03 0.396D-03-0.220D-02-0.334D-03 0.157D-02
 Coeff-Com:  0.624D-02-0.471D-02-0.896D-02-0.248D-01-0.246D-01 0.717D-01
 Coeff-Com:  0.266D+00 0.718D+00
 Coeff:     -0.189D-04 0.982D-03 0.396D-03-0.220D-02-0.334D-03 0.157D-02
 Coeff:      0.624D-02-0.471D-02-0.896D-02-0.248D-01-0.246D-01 0.717D-01
 Coeff:      0.266D+00 0.718D+00
 Gap=     0.130 Goal=   None    Shift=    0.000
 Gap=     0.142 Goal=   None    Shift=    0.000
 RMSDP=9.54D-09 MaxDP=4.35D-07 DE=-1.68D-11 OVMax= 9.31D-07

 SCF Done:  E(UM062X) =  -494.545217977     A.U. after   24 cycles
            NFock= 24  Conv=0.95D-08     -V/T= 2.0047
 <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7929 S= 0.5212
 <L.S>=  0.00000000000    
 KE= 4.922117240280D+02 PE=-2.162361297627D+03 EE= 6.607452278574D+02
 Annihilation of the first spin contaminant:
 S**2 before annihilation     0.7929,   after     0.7515
 Leave Link  502 at Mon Nov  4 13:52:21 2024, MaxMem=   104857600 cpu:            6364.1 elap:             552.1
 (Enter /gpfs/softs/softwares/Gaussian/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0.

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
 Alpha Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A)
 Beta  Orbitals:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A)
 The electronic state is 2-A.
 Alpha  occ. eigenvalues --  -10.82772 -10.82283 -10.81943 -10.80724 -10.80213
 Alpha  occ. eigenvalues --  -10.78833 -10.78373 -10.77345 -10.77095 -10.76678
 Alpha  occ. eigenvalues --  -10.76617 -10.76566 -10.76560  -1.16310  -1.14247
 Alpha  occ. eigenvalues --   -1.13951  -1.09151  -1.09139  -1.03116  -1.00463
 Alpha  occ. eigenvalues --   -0.93421  -0.93363  -0.85867  -0.85860  -0.81005
 Alpha  occ. eigenvalues --   -0.80794  -0.68346  -0.67701  -0.65602  -0.65439
 Alpha  occ. eigenvalues --   -0.64528  -0.64456  -0.57903  -0.57898  -0.55894
 Alpha  occ. eigenvalues --   -0.55888  -0.45940  -0.45819  -0.44749
 Alpha virt. eigenvalues --   -0.31751  -0.21095  -0.20967  -0.20827  -0.20735
 Alpha virt. eigenvalues --   -0.12314  -0.12261  -0.12219  -0.11797  -0.07352
 Alpha virt. eigenvalues --   -0.03916  -0.03787  -0.03786  -0.02935   0.01101
 Alpha virt. eigenvalues --    0.01123   0.04715   0.05198   0.07423   0.07528
 Alpha virt. eigenvalues --    0.07553   0.07955   0.08532   0.09278   0.09788
 Alpha virt. eigenvalues --    0.11280   0.13695   0.14595   0.14596   0.15019
 Alpha virt. eigenvalues --    0.15263   0.15634   0.16613   0.18754   0.18979
 Alpha virt. eigenvalues --    0.19364   0.20225   0.20696   0.20913   0.21528
 Alpha virt. eigenvalues --    0.21694   0.21991   0.22442   0.24474   0.24540
 Alpha virt. eigenvalues --    0.25246   0.25835   0.27309   0.27310   0.27627
 Alpha virt. eigenvalues --    0.28766   0.31700   0.32120   0.34243   0.34565
 Alpha virt. eigenvalues --    0.35426   0.35905   0.37293   0.37981   0.38352
 Alpha virt. eigenvalues --    0.39115   0.39606   0.40267   0.42271   0.43264
 Alpha virt. eigenvalues --    0.43582   0.43717   0.44433   0.45661   0.45672
 Alpha virt. eigenvalues --    0.47017   0.48860   0.50160   0.50692   0.51046
 Alpha virt. eigenvalues --    0.52376   0.53910   0.54243   0.55695   0.58002
 Alpha virt. eigenvalues --    0.58054   0.60032   0.60416   0.62667   0.63632
 Alpha virt. eigenvalues --    0.64768   0.64880   0.69304   0.69385   0.72472
 Alpha virt. eigenvalues --    0.75881   0.78160   0.79473   0.80114   0.81071
 Alpha virt. eigenvalues --    0.81254   0.83706   0.83708   0.84552   0.85925
 Alpha virt. eigenvalues --    0.90524   0.91437   0.93482   0.93683   1.01762
 Alpha virt. eigenvalues --    1.01854   1.01877   1.03876   1.04848   1.06390
 Alpha virt. eigenvalues --    1.07536   1.07586   1.08245   1.08279   1.09470
 Alpha virt. eigenvalues --    1.14040   1.16635   1.16914   1.17185   1.20219
 Alpha virt. eigenvalues --    1.22096   1.23234   1.25456   1.25483   1.25782
 Alpha virt. eigenvalues --    1.25916   1.26020   1.26228   1.28566   1.29481
 Alpha virt. eigenvalues --    1.29531   1.29599   1.29958   1.30990   1.32631
 Alpha virt. eigenvalues --    1.32961   1.33850   1.35466   1.36767   1.39517
 Alpha virt. eigenvalues --    1.41970   1.43301   1.43588   1.44140   1.46446
 Alpha virt. eigenvalues --    1.46519   1.46846   1.47446   1.47853   1.52696
 Alpha virt. eigenvalues --    1.52920   1.52924   1.53553   1.54669   1.55027
 Alpha virt. eigenvalues --    1.55498   1.55940   1.59013   1.59159   1.59941
 Alpha virt. eigenvalues --    1.65347   1.66782   1.70111   1.72517   1.72592
 Alpha virt. eigenvalues --    1.73568   1.73707   1.78325   1.79855   1.80278
 Alpha virt. eigenvalues --    1.82096   1.90080   1.91635   1.94033   2.01911
 Alpha virt. eigenvalues --    2.02614   2.04522   2.06838   2.11834   2.13339
 Alpha virt. eigenvalues --    2.14618   2.20597   2.21074   2.22471   2.23903
 Alpha virt. eigenvalues --    2.24773   2.25606   2.26650   2.27549   2.30323
 Alpha virt. eigenvalues --    2.30618   2.31955   2.34846   2.35620   2.35837
 Alpha virt. eigenvalues --    2.37184   2.38266   2.40185   2.41123   2.42040
 Alpha virt. eigenvalues --    2.42526   2.44236   2.47113   2.47500   2.48164
 Alpha virt. eigenvalues --    2.48281   2.51459   2.52144   2.53594   2.56437
 Alpha virt. eigenvalues --    2.57576   2.58513   2.59057   2.60291   2.60944
 Alpha virt. eigenvalues --    2.60996   2.61521   2.62513   2.62561   2.63025
 Alpha virt. eigenvalues --    2.63314   2.64055   2.64092   2.64511   2.67000
 Alpha virt. eigenvalues --    2.67160   2.67941   2.68634   2.68751   2.69140
 Alpha virt. eigenvalues --    2.69294   2.69558   2.71351   2.72468   2.72717
 Alpha virt. eigenvalues --    2.74710   2.77799   2.78839   2.79281   2.80053
 Alpha virt. eigenvalues --    2.80153   2.80826   2.81785   2.83300   2.84058
 Alpha virt. eigenvalues --    2.85549   2.86367   2.88828   2.89385   2.90267
 Alpha virt. eigenvalues --    2.91346   2.91925   2.92558   2.93006   2.93557
 Alpha virt. eigenvalues --    2.95485   2.96442   2.96897   3.02204   3.04302
 Alpha virt. eigenvalues --    3.04390   3.05264   3.05950   3.06571   3.06803
 Alpha virt. eigenvalues --    3.09060   3.09607   3.10149   3.10468   3.10599
 Alpha virt. eigenvalues --    3.12689   3.13213   3.15372   3.16863   3.21644
 Alpha virt. eigenvalues --    3.22287   3.24847   3.25296   3.25378   3.28320
 Alpha virt. eigenvalues --    3.28643   3.28749   3.29549   3.31042   3.32262
 Alpha virt. eigenvalues --    3.32929   3.33253   3.33796   3.41155   3.53048
 Alpha virt. eigenvalues --    3.53151   3.53759   3.57902   3.58272   3.59927
 Alpha virt. eigenvalues --    3.62928   3.66330   3.70447   3.70972   3.74050
 Alpha virt. eigenvalues --    3.80721   3.91301   3.91505   3.91560   3.94265
 Alpha virt. eigenvalues --    3.94513   4.05086   4.06739   4.13334   4.13507
 Alpha virt. eigenvalues --    4.19690   4.19760   4.23286   4.28845   4.30374
 Alpha virt. eigenvalues --    4.30435   4.36002   4.36044   4.37586   4.40365
 Alpha virt. eigenvalues --    4.42234   4.46581   4.50333   4.50735   4.51542
 Alpha virt. eigenvalues --    4.56791   4.64167   4.74016   4.74765   4.74998
 Alpha virt. eigenvalues --    4.77621   4.79885   4.82294   4.82537   4.84835
 Alpha virt. eigenvalues --    4.85841   4.87016   4.88982   4.90894   4.92344
 Alpha virt. eigenvalues --    4.97207   4.99134   5.17065   5.17287   5.22972
 Alpha virt. eigenvalues --    5.38593   5.40004   5.52421   5.63150   5.68774
 Alpha virt. eigenvalues --    5.77315  22.36903  22.74182  22.77334  23.07602
 Alpha virt. eigenvalues --   23.08991  23.28565  23.30346  23.31746  23.36824
 Alpha virt. eigenvalues --   23.37800  23.48319  23.63215  23.67405
  Beta  occ. eigenvalues --  -10.82470 -10.82013 -10.81693 -10.80547 -10.80064
  Beta  occ. eigenvalues --  -10.78761 -10.78328 -10.77363 -10.77137 -10.76776
  Beta  occ. eigenvalues --  -10.76734 -10.76726 -10.76714  -1.15712  -1.13726
  Beta  occ. eigenvalues --   -1.13516  -1.08683  -1.08669  -1.03033  -0.99382
  Beta  occ. eigenvalues --   -0.92858  -0.92832  -0.85418  -0.85412  -0.80570
  Beta  occ. eigenvalues --   -0.80461  -0.67278  -0.66783  -0.64143  -0.64077
  Beta  occ. eigenvalues --   -0.63999  -0.63951  -0.55833  -0.55831  -0.55664
  Beta  occ. eigenvalues --   -0.55660  -0.46365  -0.46191
  Beta virt. eigenvalues --   -0.32000  -0.30482  -0.20289  -0.20184  -0.19054
  Beta virt. eigenvalues --   -0.18958  -0.12010  -0.11869  -0.11846  -0.11438
  Beta virt. eigenvalues --   -0.07260  -0.04238  -0.03258  -0.02557  -0.02553
  Beta virt. eigenvalues --    0.00785   0.00803   0.04167   0.05091   0.07143
  Beta virt. eigenvalues --    0.07449   0.07950   0.08108   0.08460   0.09254
  Beta virt. eigenvalues --    0.09615   0.11603   0.13673   0.14161   0.14165
  Beta virt. eigenvalues --    0.15091   0.15283   0.15616   0.16613   0.18774
  Beta virt. eigenvalues --    0.19072   0.19387   0.20014   0.20053   0.21075
  Beta virt. eigenvalues --    0.21651   0.22062   0.22518   0.22664   0.24508
  Beta virt. eigenvalues --    0.24737   0.25164   0.25802   0.26886   0.26887
  Beta virt. eigenvalues --    0.27707   0.29021   0.31628   0.32105   0.34472
  Beta virt. eigenvalues --    0.34668   0.35371   0.35626   0.37382   0.38262
  Beta virt. eigenvalues --    0.38461   0.39007   0.39468   0.39762   0.42438
  Beta virt. eigenvalues --    0.42902   0.43445   0.43680   0.44353   0.45964
  Beta virt. eigenvalues --    0.45970   0.47123   0.49362   0.49798   0.50546
  Beta virt. eigenvalues --    0.50956   0.52422   0.53977   0.54268   0.55668
  Beta virt. eigenvalues --    0.58376   0.58477   0.60230   0.60496   0.63301
  Beta virt. eigenvalues --    0.63891   0.65322   0.65452   0.69558   0.69636
  Beta virt. eigenvalues --    0.72708   0.75871   0.78389   0.79626   0.80046
  Beta virt. eigenvalues --    0.81295   0.81463   0.84191   0.84192   0.84875
  Beta virt. eigenvalues --    0.86288   0.90707   0.91627   0.93564   0.93762
  Beta virt. eigenvalues --    1.01813   1.01915   1.01941   1.03949   1.05241
  Beta virt. eigenvalues --    1.06378   1.07920   1.08013   1.08545   1.08719
  Beta virt. eigenvalues --    1.09503   1.14120   1.16933   1.17100   1.17192
  Beta virt. eigenvalues --    1.20575   1.23409   1.23569   1.25703   1.26214
  Beta virt. eigenvalues --    1.26559   1.26875   1.27054   1.27146   1.28396
  Beta virt. eigenvalues --    1.29192   1.30059   1.30360   1.30430   1.31429
  Beta virt. eigenvalues --    1.32784   1.33262   1.34120   1.35352   1.37344
  Beta virt. eigenvalues --    1.39787   1.42492   1.43608   1.43785   1.44535
  Beta virt. eigenvalues --    1.46570   1.47005   1.47809   1.48193   1.48640
  Beta virt. eigenvalues --    1.53077   1.53256   1.53277   1.54150   1.55150
  Beta virt. eigenvalues --    1.55227   1.55791   1.55831   1.59210   1.59749
  Beta virt. eigenvalues --    1.60144   1.65690   1.66830   1.70169   1.72689
  Beta virt. eigenvalues --    1.72778   1.73724   1.73743   1.78873   1.79929
  Beta virt. eigenvalues --    1.80395   1.82516   1.90116   1.91713   1.94215
  Beta virt. eigenvalues --    2.02170   2.02776   2.04537   2.07131   2.11942
  Beta virt. eigenvalues --    2.13560   2.14822   2.21081   2.21464   2.23151
  Beta virt. eigenvalues --    2.24627   2.25817   2.25907   2.26992   2.27907
  Beta virt. eigenvalues --    2.30805   2.30876   2.32185   2.35006   2.35575
  Beta virt. eigenvalues --    2.36329   2.37596   2.39170   2.40949   2.41493
  Beta virt. eigenvalues --    2.42488   2.43599   2.45143   2.47223   2.48412
  Beta virt. eigenvalues --    2.48664   2.49893   2.52286   2.52781   2.54202
  Beta virt. eigenvalues --    2.56681   2.57818   2.58759   2.59686   2.61288
  Beta virt. eigenvalues --    2.61342   2.62005   2.62300   2.63146   2.63321
  Beta virt. eigenvalues --    2.63525   2.64434   2.64700   2.65027   2.66029
  Beta virt. eigenvalues --    2.67622   2.68139   2.68796   2.68848   2.69531
  Beta virt. eigenvalues --    2.69919   2.70098   2.70376   2.71820   2.73520
  Beta virt. eigenvalues --    2.73949   2.75866   2.78713   2.79328   2.80339
  Beta virt. eigenvalues --    2.81015   2.81166   2.81459   2.81871   2.83348
  Beta virt. eigenvalues --    2.84788   2.86162   2.87194   2.88933   2.89385
  Beta virt. eigenvalues --    2.90845   2.91409   2.92525   2.92940   2.93810
  Beta virt. eigenvalues --    2.94519   2.96091   2.97150   2.97351   3.03113
  Beta virt. eigenvalues --    3.05021   3.05451   3.05987   3.06229   3.06554
  Beta virt. eigenvalues --    3.07238   3.09330   3.10195   3.10449   3.10634
  Beta virt. eigenvalues --    3.11443   3.13202   3.13815   3.15026   3.16734
  Beta virt. eigenvalues --    3.22240   3.23243   3.24949   3.25488   3.25944
  Beta virt. eigenvalues --    3.28779   3.29139   3.29608   3.30220   3.31432
  Beta virt. eigenvalues --    3.32904   3.33054   3.33178   3.34296   3.41400
  Beta virt. eigenvalues --    3.53536   3.53618   3.54002   3.58922   3.59522
  Beta virt. eigenvalues --    3.60323   3.63201   3.67085   3.71491   3.71975
  Beta virt. eigenvalues --    3.75645   3.81844   3.91736   3.91976   3.92049
  Beta virt. eigenvalues --    3.95016   3.95266   4.05547   4.07171   4.13881
  Beta virt. eigenvalues --    4.14049   4.21523   4.21585   4.24075   4.29058
  Beta virt. eigenvalues --    4.30646   4.31320   4.36613   4.37163   4.38596
  Beta virt. eigenvalues --    4.40631   4.42496   4.47340   4.51235   4.52465
  Beta virt. eigenvalues --    4.52862   4.57179   4.65304   4.75096   4.75477
  Beta virt. eigenvalues --    4.75667   4.77945   4.80897   4.82958   4.83621
  Beta virt. eigenvalues --    4.86041   4.87072   4.87338   4.89474   4.91405
  Beta virt. eigenvalues --    4.92778   4.97878   4.99603   5.17700   5.17954
  Beta virt. eigenvalues --    5.24076   5.39055   5.40634   5.52612   5.63756
  Beta virt. eigenvalues --    5.69429   5.78395  22.36980  22.74169  22.77198
  Beta virt. eigenvalues --   23.07730  23.09102  23.29028  23.30894  23.32239
  Beta virt. eigenvalues --   23.37353  23.38312  23.48522  23.63134  23.67528
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.816539   0.460795  -0.057019  -0.024924   0.002957  -0.002618
     2  C    0.460795   4.959939   0.793596  -0.066232  -0.020452  -0.002539
     3  C   -0.057019   0.793596   4.776010   0.437157  -0.057988  -0.039228
     4  C   -0.024924  -0.066232   0.437157   4.900781   0.869362  -0.081916
     5  C    0.002957  -0.020452  -0.057988   0.869362   4.838982   0.438485
     6  C   -0.002618  -0.002539  -0.039228  -0.081916   0.438485   4.818656
     7  C    0.000207   0.000391  -0.001919  -0.024827  -0.084663   0.855184
     8  C   -0.000161  -0.000216  -0.003856  -0.000688  -0.034728  -0.051497
     9  C    0.001071  -0.000744  -0.000285   0.000293  -0.001406  -0.017338
    10  C    0.002679   0.000979  -0.000104   0.000330  -0.002025   0.003816
    11  C   -0.015686  -0.000980   0.001189  -0.000916  -0.000310   0.001050
    12  C   -0.073633  -0.020026   0.003513  -0.000541   0.000317   0.000215
    13  C    0.663797  -0.062735  -0.012129   0.000644   0.000751  -0.000246
               7          8          9         10         11         12
     1  C    0.000207  -0.000161   0.001071   0.002679  -0.015686  -0.073633
     2  C    0.000391  -0.000216  -0.000744   0.000979  -0.000980  -0.020026
     3  C   -0.001919  -0.003856  -0.000285  -0.000104   0.001189   0.003513
     4  C   -0.024827  -0.000688   0.000293   0.000330  -0.000916  -0.000541
     5  C   -0.084663  -0.034728  -0.001406  -0.002025  -0.000310   0.000317
     6  C    0.855184  -0.051497  -0.017338   0.003816   0.001050   0.000215
     7  C    4.925005   0.437447  -0.059316  -0.023699   0.000228  -0.000041
     8  C    0.437447   4.777893   0.760652  -0.062620  -0.012994   0.003205
     9  C   -0.059316   0.760652   4.960814   0.479280  -0.063435  -0.018210
    10  C   -0.023699  -0.062620   0.479280   4.823862   0.633361  -0.072550
    11  C    0.000228  -0.012994  -0.063435   0.633361   4.972484   0.570444
    12  C   -0.000041   0.003205  -0.018210  -0.072550   0.570444   4.821117
    13  C   -0.001023   0.001104  -0.000704  -0.015460  -0.056265   0.548634
              13
     1  C    0.663797
     2  C   -0.062735
     3  C   -0.012129
     4  C    0.000644
     5  C    0.000751
     6  C   -0.000246
     7  C   -0.001023
     8  C    0.001104
     9  C   -0.000704
    10  C   -0.015460
    11  C   -0.056265
    12  C    0.548634
    13  C    4.963441
          Atomic-Atomic Spin Densities.
               1          2          3          4          5          6
     1  C    0.225647   0.010099  -0.005046   0.001607   0.000355   0.000180
     2  C    0.010099  -0.011368  -0.010553  -0.000022  -0.000024   0.000243
     3  C   -0.005046  -0.010553   0.125844   0.016385  -0.002284   0.001198
     4  C    0.001607  -0.000022   0.016385   0.011580  -0.002869  -0.003826
     5  C    0.000355  -0.000024  -0.002284  -0.002869   0.049718   0.013827
     6  C    0.000180   0.000243   0.001198  -0.003826   0.013827   0.067279
     7  C   -0.000084  -0.000044   0.000330   0.000161  -0.003326  -0.005151
     8  C    0.000090  -0.000035   0.000110   0.000319   0.001571  -0.001633
     9  C   -0.000024   0.000075  -0.000032  -0.000063   0.000144  -0.000030
    10  C   -0.000093  -0.000030   0.000083  -0.000089   0.000175   0.000372
    11  C   -0.002051  -0.000301  -0.000059   0.000054  -0.000016  -0.000062
    12  C   -0.015317  -0.001300   0.000237   0.000052  -0.000021   0.000015
    13  C   -0.009983  -0.001405  -0.000666  -0.000165  -0.000066  -0.000032
               7          8          9         10         11         12
     1  C   -0.000084   0.000090  -0.000024  -0.000093  -0.002051  -0.015317
     2  C   -0.000044  -0.000035   0.000075  -0.000030  -0.000301  -0.001300
     3  C    0.000330   0.000110  -0.000032   0.000083  -0.000059   0.000237
     4  C    0.000161   0.000319  -0.000063  -0.000089   0.000054   0.000052
     5  C   -0.003326   0.001571   0.000144   0.000175  -0.000016  -0.000021
     6  C   -0.005151  -0.001633  -0.000030   0.000372  -0.000062   0.000015
     7  C    0.002701   0.016460   0.000671   0.000926  -0.000230   0.000006
     8  C    0.016460   0.151338  -0.011288  -0.008043  -0.001148   0.000127
     9  C    0.000671  -0.011288  -0.014296   0.006691  -0.002908  -0.001794
    10  C    0.000926  -0.008043   0.006691   0.249441  -0.008463  -0.016865
    11  C   -0.000230  -0.001148  -0.002908  -0.008463  -0.014322  -0.003088
    12  C    0.000006   0.000127  -0.001794  -0.016865  -0.003088   0.285724
    13  C    0.000067  -0.000048  -0.000323  -0.002153  -0.005597  -0.000965
              13
     1  C   -0.009983
     2  C   -0.001405
     3  C   -0.000666
     4  C   -0.000165
     5  C   -0.000066
     6  C   -0.000032
     7  C    0.000067
     8  C   -0.000048
     9  C   -0.000323
    10  C   -0.002153
    11  C   -0.005597
    12  C   -0.000965
    13  C   -0.015325
 Mulliken charges and spin densities:
               1          2
     1  C    0.225997   0.205380
     2  C   -0.041776  -0.014665
     3  C    0.161063   0.125546
     4  C   -0.008522   0.023123
     5  C    0.050719   0.057184
     6  C    0.077976   0.072381
     7  C   -0.022973   0.012489
     8  C    0.186460   0.147823
     9  C   -0.040672  -0.023175
    10  C    0.232151   0.221952
    11  C   -0.028168  -0.038190
    12  C    0.237556   0.246813
    13  C   -0.029811  -0.036660
 Sum of Mulliken charges =   1.00000   1.00000
 Mulliken charges and spin densities with hydrogens summed into heavy atoms:
               1          2
     1  C    0.225997   0.205380
     2  C   -0.041776  -0.014665
     3  C    0.161063   0.125546
     4  C   -0.008522   0.023123
     5  C    0.050719   0.057184
     6  C    0.077976   0.072381
     7  C   -0.022973   0.012489
     8  C    0.186460   0.147823
     9  C   -0.040672  -0.023175
    10  C    0.232151   0.221952
    11  C   -0.028168  -0.038190
    12  C    0.237556   0.246813
    13  C   -0.029811  -0.036660
 Electronic spatial extent (au):  <R**2>=           2111.9056
 Charge=              1.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -0.0126    Y=             -0.1457    Z=              0.0000  Tot=              0.1463
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -45.2394   YY=            -45.2843   ZZ=            -68.8460
   XY=              0.0042   XZ=             -0.0000   YZ=             -0.0001
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=              7.8838   YY=              7.8389   ZZ=            -15.7228
   XY=              0.0042   XZ=             -0.0000   YZ=             -0.0001
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=              0.1619  YYY=              1.9714  ZZZ=             -0.0000  XYY=              0.0532
  XXY=              0.7035  XXZ=              0.0024  XZZ=             -0.0191  YZZ=             -0.2417
  YYZ=             -0.0028  XYZ=              0.0003
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1376.1510 YYYY=          -1368.7226 ZZZZ=            -73.9329 XXXY=             -0.0485
 XXXZ=              0.0012 YYYX=              0.0746 YYYZ=              0.0007 ZZZX=              0.0013
 ZZZY=             -0.0003 XXYY=           -457.3030 XXZZ=           -272.4664 YYZZ=           -270.9839
 XXYZ=             -0.0018 YYXZ=             -0.0000 ZZXY=              0.0043
 N-N= 5.148591277648D+02 E-N=-2.162361300712D+03  KE= 4.922117240280D+02
 There are a total of      292630 grid points.
 ElSum from          density=       77.0000028841
 ElSum from atomic densities=       77.9999849772
 Hirshfeld populations at iteration   1 (CA, CB, DipXYZ):
               1          2          3          4          5
     1  C    3.029254   2.824742   0.143535   0.011453   0.000033
     2  C    2.980088   2.998990   0.135422  -0.123657   0.000035
     3  C    3.009960   2.874176   0.064949   0.181893  -0.000009
     4  C    2.988197   2.962916   0.212837   0.018906   0.000006
     5  C    2.995257   2.928221  -0.131924   0.172954  -0.000022
     6  C    2.998508   2.914289   0.113084   0.182048  -0.000022
     7  C    2.986000   2.973887  -0.207762   0.003191   0.000003
     8  C    3.014942   2.859807  -0.081846   0.162056  -0.000003
     9  C    2.977990   3.006102  -0.123876  -0.120735   0.000032
    10  C    3.033706   2.814832  -0.129451  -0.014966   0.000030
    11  C    2.972092   3.022244  -0.032670  -0.137728  -0.000033
    12  C    3.040817   2.800117   0.015810  -0.105877  -0.000014
    13  C    2.973192   3.019679   0.028829  -0.144294  -0.000043
       Tot  39.000001  38.000002   0.006936   0.085243  -0.000009

 Dip from Atomic Chgs             -0.011916  -0.142566   0.000016
         Total Dipole             -0.004979  -0.057324   0.000007

 Hirshfeld charges, spin densities, dipoles, and CM5 charges using IRadAn=      5:
              Q-H        S-H        Dx         Dy         Dz        Q-CM5   
     1  C    0.146004   0.204512   0.143535   0.011453   0.000033   0.146004
     2  C    0.020922  -0.018902   0.135422  -0.123657   0.000035   0.020922
     3  C    0.115865   0.135784   0.064949   0.181893  -0.000009   0.115865
     4  C    0.048888   0.025281   0.212837   0.018906   0.000006   0.048888
     5  C    0.076522   0.067037  -0.131924   0.172954  -0.000022   0.076522
     6  C    0.087203   0.084218   0.113084   0.182048  -0.000022   0.087203
     7  C    0.040114   0.012113  -0.207762   0.003191   0.000003   0.040114
     8  C    0.125251   0.155136  -0.081846   0.162056  -0.000003   0.125251
     9  C    0.015908  -0.028112  -0.123876  -0.120735   0.000032   0.015908
    10  C    0.151462   0.218873  -0.129451  -0.014966   0.000030   0.151462
    11  C    0.005664  -0.050152  -0.032670  -0.137728  -0.000033   0.005664
    12  C    0.159066   0.240700   0.015810  -0.105877  -0.000014   0.159066
    13  C    0.007129  -0.046488   0.028829  -0.144294  -0.000043   0.007129
       Tot   0.999997   0.999999   0.006936   0.085243  -0.000009   0.999997
 Hirshfeld charges and spin densities with hydrogens summed into heavy atoms:
              Q-H        S-H       Q-CM5   
     1  C    0.146004   0.204512   0.146004
     2  C    0.020922  -0.018902   0.020922
     3  C    0.115865   0.135784   0.115865
     4  C    0.048888   0.025281   0.048888
     5  C    0.076522   0.067037   0.076522
     6  C    0.087203   0.084218   0.087203
     7  C    0.040114   0.012113   0.040114
     8  C    0.125251   0.155136   0.125251
     9  C    0.015908  -0.028112   0.015908
    10  C    0.151462   0.218873   0.151462
    11  C    0.005664  -0.050152   0.005664
    12  C    0.159066   0.240700   0.159066
    13  C    0.007129  -0.046488   0.007129
 
 EQQ= 0.508784973983E-01 EQD=-0.308017349977E-01 EDD= 0.387888074058E-02
 EQQ+QD+DD= 0.239556431412E-01
 
                          Isotropic Fermi Contact Couplings
        Atom                 a.u.       MegaHertz       Gauss      10(-4) cm-1
     1  C(13)              0.04221      47.45330      16.93252      15.82872
     2  C(13)             -0.03693     -41.51870     -14.81491     -13.84915
     3  C(13)              0.02334      26.24179       9.36372       8.75332
     4  C(13)             -0.01439     -16.17240      -5.77071      -5.39453
     5  C(13)              0.00191       2.14287       0.76463       0.71479
     6  C(13)              0.00769       8.64522       3.08483       2.88374
     7  C(13)             -0.02046     -22.99998      -8.20697      -7.67197
     8  C(13)              0.02882      32.39664      11.55993      10.80636
     9  C(13)             -0.04233     -47.59148     -16.98182     -15.87481
    10  C(13)              0.04593      51.63888      18.42603      17.22487
    11  C(13)             -0.05559     -62.49097     -22.29833     -20.84474
    12  C(13)              0.05170      58.11851      20.73813      19.38625
    13  C(13)             -0.05336     -59.99013     -21.40597     -20.01055
 --------------------------------------------------------
       Center         ----  Spin Dipole Couplings  ----
                      3XX-RR        3YY-RR        3ZZ-RR
 --------------------------------------------------------
     1   Atom       -0.161108     -0.186876      0.347985
     2   Atom       -0.003843      0.067795     -0.063952
     3   Atom       -0.084993     -0.116153      0.201145
     4   Atom       -0.003364     -0.003459      0.006823
     5   Atom       -0.041626     -0.033002      0.074628
     6   Atom       -0.060832     -0.043443      0.104275
     7   Atom        0.004232      0.009729     -0.013961
     8   Atom       -0.099817     -0.140859      0.240676
     9   Atom        0.001368      0.078220     -0.079588
    10   Atom       -0.182716     -0.198100      0.380816
    11   Atom        0.096580      0.022850     -0.119430
    12   Atom       -0.243696     -0.187766      0.431462
    13   Atom        0.084313      0.028347     -0.112659
 --------------------------------------------------------
                        XY            XZ            YZ
 --------------------------------------------------------
     1   Atom       -0.025431     -0.000038     -0.000084
     2   Atom        0.009185     -0.000001      0.000004
     3   Atom        0.016863     -0.000012      0.000035
     4   Atom       -0.013089      0.000002      0.000000
     5   Atom        0.003291     -0.000003      0.000010
     6   Atom       -0.006833      0.000002      0.000014
     7   Atom        0.019600     -0.000003     -0.000003
     8   Atom       -0.015193      0.000010      0.000044
     9   Atom       -0.017696      0.000001      0.000003
    10   Atom        0.027478      0.000044     -0.000078
    11   Atom       -0.041145     -0.000017      0.000022
    12   Atom       -0.002820      0.000014     -0.000066
    13   Atom        0.045202      0.000012      0.000022
 --------------------------------------------------------


 ---------------------------------------------------------------------------------
              Anisotropic Spin Dipole Couplings in Principal Axis System
 ---------------------------------------------------------------------------------

       Atom             a.u.   MegaHertz   Gauss  10(-4) cm-1        Axes

              Baa    -0.2025   -27.174    -9.696    -9.064  0.5235  0.8520  0.0002
     1 C(13)  Bbb    -0.1455   -19.523    -6.966    -6.512  0.8520 -0.5235 -0.0000
              Bcc     0.3480    46.696    16.662    15.576 -0.0001 -0.0002  1.0000
 
              Baa    -0.0640    -8.582    -3.062    -2.863  0.0000 -0.0000  1.0000
     2 C(13)  Bbb    -0.0050    -0.671    -0.240    -0.224  0.9921 -0.1252 -0.0000
              Bcc     0.0690     9.253     3.302     3.086  0.1252  0.9921  0.0000
 
              Baa    -0.1235   -16.577    -5.915    -5.529 -0.4009  0.9161 -0.0001
     3 C(13)  Bbb    -0.0776   -10.415    -3.716    -3.474  0.9161  0.4009 -0.0000
              Bcc     0.2011    26.992     9.631     9.003 -0.0000  0.0001  1.0000
 
              Baa    -0.0165    -2.214    -0.790    -0.739  0.7058  0.7084 -0.0001
     4 C(13)  Bbb     0.0068     0.916     0.327     0.305 -0.0003  0.0004  1.0000
              Bcc     0.0097     1.299     0.463     0.433  0.7084 -0.7058  0.0005
 
              Baa    -0.0427    -5.735    -2.046    -1.913  0.9474 -0.3202  0.0001
     5 C(13)  Bbb    -0.0319    -4.279    -1.527    -1.427  0.3202  0.9474 -0.0001
              Bcc     0.0746    10.014     3.573     3.340 -0.0000  0.0001  1.0000
 
              Baa    -0.0632    -8.480    -3.026    -2.829  0.9450  0.3269 -0.0000
     6 C(13)  Bbb    -0.0411    -5.512    -1.967    -1.839 -0.3269  0.9450 -0.0001
              Bcc     0.1043    13.993     4.993     4.667  0.0000  0.0001  1.0000
 
              Baa    -0.0140    -1.873    -0.668    -0.625  0.0004 -0.0003  1.0000
     7 C(13)  Bbb    -0.0128    -1.719    -0.613    -0.573  0.7546 -0.6562 -0.0005
              Bcc     0.0268     3.593     1.282     1.198  0.6562  0.7546 -0.0001
 
              Baa    -0.1459   -19.575    -6.985    -6.529  0.3133  0.9497 -0.0001
     8 C(13)  Bbb    -0.0948   -12.722    -4.539    -4.244  0.9497 -0.3133  0.0000
              Bcc     0.2407    32.296    11.524    10.773  0.0000  0.0001  1.0000
 
              Baa    -0.0796   -10.680    -3.811    -3.562 -0.0000 -0.0000  1.0000
     9 C(13)  Bbb    -0.0025    -0.337    -0.120    -0.112  0.9768  0.2141  0.0000
              Bcc     0.0821    11.017     3.931     3.675 -0.2141  0.9768  0.0000
 
              Baa    -0.2189   -29.380   -10.484    -9.800 -0.6043  0.7967  0.0001
    10 C(13)  Bbb    -0.1619   -21.722    -7.751    -7.246  0.7967  0.6043  0.0000
              Bcc     0.3808    51.102    18.234    17.046  0.0001 -0.0001  1.0000
 
              Baa    -0.1194   -16.026    -5.719    -5.346  0.0001 -0.0001  1.0000
    11 C(13)  Bbb     0.0045     0.600     0.214     0.200  0.4079  0.9130  0.0001
              Bcc     0.1150    15.426     5.505     5.146  0.9130 -0.4079 -0.0001
 
              Baa    -0.2438   -32.721   -11.676   -10.914  0.9987  0.0502 -0.0000
    12 C(13)  Bbb    -0.1876   -25.177    -8.984    -8.398 -0.0502  0.9987  0.0001
              Bcc     0.4315    57.898    20.659    19.313  0.0000 -0.0001  1.0000
 
              Baa    -0.1127   -15.118    -5.394    -5.043 -0.0000 -0.0001  1.0000
    13 C(13)  Bbb     0.0032     0.425     0.152     0.142 -0.4866  0.8736  0.0001
              Bcc     0.1095    14.693     5.243     4.901  0.8736  0.4866  0.0001
 

 ---------------------------------------------------------------------------------

 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Mon Nov  4 13:52:24 2024, MaxMem=   104857600 cpu:              28.3 elap:               2.7
 (Enter /gpfs/softs/softwares/Gaussian/g16/l9999.exe)
 1\1\GINC-NODE082\SP\UM062X\def2TZVP\C13(1+,2)\JACOVELLAU\04-Nov-2024\0
 \\#p pop=hirshfeld def2tzvp m062x\\Title Card Required\\1,2\C,0,2.1906
 08,-1.38911,0.000085\C,0,2.740252,-0.178898,0.00018\C,0,2.430241,1.012
 53,0.000072\C,0,1.672046,2.131827,-0.000033\C,0,0.552762,2.615382,-0.0
 00112\C,0,-0.803405,2.536631,-0.000113\C,0,-1.881936,1.964019,-0.00004
 1\C,0,-2.506018,0.770071,0.000086\C,0,-2.713774,-0.448741,0.000181\C,0
 ,-2.04214,-1.586429,0.000095\C,0,-1.163043,-2.493091,-0.00012\C,0,0.12
 1972,-2.568652,-0.000132\C,0,1.402435,-2.36554,-0.000149\\Version=ES64
 L-G16RevB.01\State=2-A\HF=-494.545218\S2=0.792924\S2-1=0.\S2A=0.751464
 \RMSD=9.538e-09\Dipole=-0.0049753,-0.0573262,0.0000068\Quadrupole=5.86
 1446,5.8280539,-11.6894999,0.0031453,-0.000036,-0.0000792\PG=C01 [X(C1
 3)]\\@


 A people that values its privileges above its principles soon loses both.
 -- Dwight D. Eisenhower
 Job cpu time:       0 days  1 hours 47 minutes 16.9 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 19.8 seconds.
 File lengths (MBytes):  RWF=    400 Int=      0 D2E=      0 Chk=     32 Scr=     32
 Normal termination of Gaussian 16 at Mon Nov  4 13:52:24 2024.
