Transition Metals and Convergence Failure



I'm working with a Ni 2+ organo-metallic octahedral complex.  To avoid
 convergence problems I'm doing step-wise calculations (Guess=Read) with
 increasing bases sets.
 UB3LYP/6-31G(d)  is fine.
 UB3LYP/6-31G(d,p) is fine.
 But as you can see from the output below UB3LYP/6-31+G(d,p) SCF=Tight does
 not converge.
 Any suggestions.
 Thanks
  *********************************************
  Gaussian 98:  x86-Win32-G98RevA.7 11-Apr-1999
                   21-Jul-1999
  *********************************************
  % Mem=450MB
  % Chk=C:\WINNT\Profiles\lavelle\WernerClathrates\lavelle2c
  ----------------------------------------------------------------------
  #P UB3LYP/6-31+G(d,p) SCF=(Tight,Save) MaxDisk= 2000MB Pop=(Regular,NO
  AB) TrackIO Guess=Read Geom=Check
  ----------------------------------------------------------------------
  1/1=2048,29=2,38=1/1;
  2/1=2048/2;
  3/1=2048,5=1,6=6,7=111,11=2,25=1,30=1/1,2,3;
  4/1=2048,5=1,7=2/1;
  5/1=2048,5=2,32=2,36=1,42=-5/2;
  6/1=2048,28=1,31=2/1;
  99/1=2048,5=1,9=1/99;
  Leave Link    1 at Wed Jul 21 17:04:51 1999, MaxMem=   58982400 cpu:       2.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l101.exe)
  --------------------------
  lavelle UB3LYP/6-31+G(d,p)
  --------------------------
  Z-Matrix taken from the checkpoint file:
  C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk
  Charge =  0 Multiplicity = 3
  Ni,0,0.003754,-0.008575,-0.000259
  N,0,0.782043,1.655502,1.152847
  N,0,-0.77449,-1.672684,-1.153366
  N,0,1.014847,0.644592,-1.665771
  N,0,1.644165,-1.295746,0.551895
  C,0,1.431839,-2.45517,1.187134
  C,0,2.918365,-0.995773,0.27507
  C,0,2.462402,-3.319885,1.516373
  C,0,3.747147,-2.9823,1.224686
  C,0,3.988312,-1.794876,0.571838
  C,0,1.181,0.840225,-2.788803
  S,0,1.414566,1.144379,-4.367905
  N,0,-1.007324,-0.661774,1.665253
  C,0,-1.173492,-0.857391,2.7883
  S,0,-1.407028,-1.16156,4.367386
  C,0,-1.935669,-2.257889,-0.846664
  C,0,-0.108032,-2.145828,-2.212631
  C,0,-0.608673,-3.181213,-2.964462
  C,0,1.943207,2.240707,0.846161
  C,0,-2.472946,-3.297577,-1.57608
  C,0,-1.800873,-3.784683,-2.648895
  N,0,-1.647659,1.271744,-0.535172
  C,0,0.1046,2.143219,2.198502
  C,0,2.469772,3.294769,1.562622
  C,0,1.790482,3.800415,2.621704
  C,0,0.598679,3.193451,2.933868
  C,0,-1.446365,2.434586,-1.167831
  C,0,-2.919815,0.953323,-0.269897
  C,0,-2.486298,3.284607,-1.505737
  C,0,-3.770554,2.933533,-1.228256
  C,0,-3.994797,1.741074,-0.578583
  H,0,0.515976,-2.759567,1.448837
  H,0,2.99559,-0.190857,-0.313232
  H,0,2.226166,-4.185074,1.958633
  H,0,4.64537,-3.400757,1.359039
  H,0,4.962357,-1.568878,0.560669
  H,0,-2.383453,-1.865906,-0.04303
  H,0,0.770081,-1.715088,-2.420807
  H,0,-0.029343,-3.426575,-3.74173
  H,0,2.391357,1.848206,0.043015
  H,0,-3.356918,-3.69989,-1.338028
  H,0,-2.238739,-4.449539,-3.254074
  H,0,-0.76532,1.700989,2.416824
  H,0,3.346069,3.708054,1.315048
  H,0,2.223145,4.471268,3.223953
  H,0,0.003326,3.459518,3.691971
  H,0,-0.534225,2.744461,-1.436081
  H,0,-2.990677,0.147156,0.31752
  H,0,-2.260666,4.145996,-1.960831
  H,0,-4.675247,3.329742,-1.384827
  H,0,-4.966095,1.503494,-0.568024
  Recover connectivity data from disk.
  Leave Link  101 at Wed Jul 21 17:04:52 1999, MaxMem=   58982400 cpu:       1.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l202.exe)
  Stoichiometry    C22H20N6NiS2(3)
  Framework group  C1[X(C22H20N6NiS2)]
  Deg. of freedom  147
  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         28             0        0.002474    0.002601    0.003765
     2          7             0        2.002107   -0.362093    0.760735
     3          7             0       -1.997170    0.367344   -0.753181
     4          7             0       -0.805224   -0.543171    1.812804
     5          7             0        0.043916    2.077430    0.591982
     6          6             0       -0.118340    3.056087   -0.307339
     7          6             0        0.219330    2.461651    1.861551
     8          6             0       -0.137593    4.394443    0.048500
     9          6             0        0.048432    4.751114    1.347652
    10          6             0        0.217136    3.761189    2.288892
    11          6             0       -1.580026   -1.017398    2.521232
    12         16             0       -2.653448   -1.705769    3.528474
    13          7             0        0.810156    0.548405   -1.805275
    14          6             0        1.584976    1.022618   -2.513716
    15         16             0        2.658383    1.711011   -3.520932
    16          6             0       -2.284821    0.268508   -2.054087
    17          6             0       -2.996839    0.691064    0.075034
    18          6             0       -4.271985    0.895922   -0.393953
    19          6             0        2.289768   -0.263259    2.061622
    20          6             0       -3.550869    0.464552   -2.564338
    21          6             0       -4.568227    0.796646   -1.730922
    22          7             0       -0.030757   -2.066809   -0.603648
    23          6             0        2.996721   -0.707840   -0.064730
    24          6             0        3.551234   -0.480784    2.574476
    25          6             0        4.566322   -0.835787    1.748439
    26          6             0        4.265458   -0.933534    0.411961
    27          6             0        0.133449   -3.053177    0.286911
    28          6             0       -0.225366   -2.440575   -1.873518
    29          6             0        0.135816   -4.389136   -0.078308
    30          6             0       -0.069115   -4.740887   -1.375935
    31          6             0       -0.240059   -3.738994   -2.304001
    32          1             0       -0.242394    2.869216   -1.281835
    33          1             0        0.199229    1.687756    2.494508
    34          1             0       -0.298862    5.069434   -0.671453
    35          1             0        0.092498    5.612103    1.854326
    36          1             0        0.512430    4.132680    3.169096
    37          1             0       -1.497510    0.030708   -2.622930
    38          1             0       -2.766500    0.783476    1.043724
    39          1             0       -4.932683    1.108421    0.325973
    40          1             0        1.502636   -0.024688    2.630345
    41          1             0       -3.742304    0.359057   -3.540122
    42          1             0       -5.508065    0.817313   -2.071919
    43          1             0        2.769806   -0.783366   -1.035708
    44          1             0        3.739563   -0.391268    3.552491
    45          1             0        5.506126   -0.864895    2.088829
    46          1             0        4.919037   -1.177495   -0.304471
    47          1             0        0.254514   -2.874897    1.263404
    48          1             0       -0.205502   -1.662539   -2.501412
    49          1             0        0.282594   -5.072048    0.637303
    50          1             0       -0.144722   -5.597362   -1.886523
    51          1             0       -0.541733   -4.100609   -3.186159
  ---------------------------------------------------------------------
  Rotational constants (GHZ):      0.1255334      0.1219786      0.1080436
  Isotopes:
 Ni-58,N-14,N-14,N-14,N-14,C-12,C-12,C-12,C-12,C-12,C-12,S-32,N-14,C-12
 ,S-32,C-12,C-12,C-12,C-12,C-12,C-12,N-14,C-12,C-12,C-12,C-12,C-12,C-12,C-12,
 C-12
 ,C-12,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-1,H-
 1,H-
  1,H-1
  Leave Link  202 at Wed Jul 21 17:04:54 1999, MaxMem=   58982400 cpu:       2.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l301.exe)
  Standard basis: 6-31+G(d,p) (6D, 7F)
  There are   727 symmetry adapted basis functions of A   symmetry.
  Crude estimate of integral set expansion from redundant integrals=1.000.
  Integral buffers will be    262144 words long.
  Raffenetti 2 integral format.
  Two-electron integral symmetry is turned on.
    727 basis functions     1265 primitive gaussians
    128 alpha electrons      126 beta electrons
        nuclear repulsion energy      4060.0939157732 Hartrees.
  Leave Link  301 at Wed Jul 21 17:04:55 1999, MaxMem=   58982400 cpu:       1.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l302.exe)
  One-electron integrals computed using PRISM.
  NBasis=   727 RedAO= T  NBF=   727
  NBsUse=   721 1.00D-04 NBFU=   721
  Leave Link  302 at Wed Jul 21 17:05:50 1999, MaxMem=   58982400 cpu:      55.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l303.exe)
  DipDrv:  MaxL=1.
  Leave Link  303 at Wed Jul 21 17:05:58 1999, MaxMem=   58982400 cpu:       7.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l401.exe)
  Initial guess read from the checkpoint file:
  C:\WINNT\Profiles\lavelle\HC51\WernerClathrates\lavelle2c.chk
  Guess basis functions will be translated to current atomic coordinates.
  <S**2> of initial guess= 2.0046
  Leave Link  401 at Wed Jul 21 17:12:34 1999, MaxMem=   58982400 cpu:     395.0
  (Enter C:\WINNT\Profiles\lavelle\G98W\l502.exe)
  IExCor= 402 DFT=T Ex=B+HF Corr=LYP ScaHFX= 0.2000
  ScaDFX=  0.8000  0.7200  1.0000  0.8100
  IRadAn=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0
  Using DIIS extrapolation.
  UHF open shell SCF:
  Requested convergence on RMS density matrix=1.00D-08 within  64 cycles.
  Requested convergence on MAX density matrix=1.00D-06.
  Virtual orbitals will be shifted by   0.200 hartree.
  Integral symmetry usage will be decided dynamically.
  IEnd=   1742727 IEndB=   1742727 NGot=  58982400 MDV=  57777528
  LenX=  57777528
  Fock matrices will be formed incrementally for  20 cycles.
  Cycle   1  Pass 1  IDiag 1:
  Petite list used in FoFDir.
  MinBra= 0 MaxBra= 3 Meth= 1.
  IRaf=       0 NMat=   1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1.
  E=-0.754346206845191D+04
  DIIS: error= 1.91D-01 at cycle   1.
  T= 2608. Gap= 0.136 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=8.5D-11
  T= 2608. Gap= 0.104 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=5.9D-11
  RMSDP=7.97D-02 MaxDP=1.45D+01
  Cycle   2  Pass 1  IDiag 1:
  RMSU=  7.90D-02    CP:  9.91D-01
  E=-0.754352574350443D+04 Delta-E=       -0.063675052518
  DIIS: error= 2.03D-02 at cycle   2.
  Coeff:-0.153D-01-0.985D+00
  T= 2395. Gap= 0.340 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=8.9D-12
  T= 2395. Gap= 0.284 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=5.7D-11
  RMSDP=6.79D-03 MaxDP=1.19D+00
  Cycle   3  Pass 1  IDiag 1:
  RMSU=  3.44D-03    CP:  9.91D-01  1.07D+00
  E=-0.754352732291917D+04 Delta-E=       -0.001579414741
  DIIS: error= 3.45D-02 at cycle   3.
  Coeff: 0.103D-02-0.619D+00-0.382D+00
  T= 2100. Gap= 0.339 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=3.7D-11
  T= 2100. Gap= 0.302 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=2.0D-11
  RMSDP=1.90D-03 MaxDP=3.77D-01
  Cycle   4  Pass 1  IDiag 1:
  RMSU=  9.80D-04    CP:  9.91D-01  1.06D+00  6.74D-01
  E=-0.754353272725149D+04 Delta-E=       -0.005404332323
  DIIS: error= 1.45D-02 at cycle   4.
  Coeff: 0.812D-03-0.341D+00-0.119D+00-0.541D+00
  T= 1340. Gap= 0.338 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=0.0D+00
  T= 1340. Gap= 0.303 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=7.3D-12
  RMSDP=5.04D-04 MaxDP=9.79D-02
  Cycle   5  Pass 1  IDiag 1:
  RMSU=  2.64D-04    CP:  9.90D-01  1.05D+00  5.93D-01  1.09D+00
  E=-0.754353524894567D+04 Delta-E=       -0.002521694183
  DIIS: error= 1.53D-02 at cycle   5.
  Coeff: 0.697D-03-0.298D+00-0.108D+00-0.412D+00-0.183D+00
  T= 1294. Gap= 0.338 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=0.0D+00
  T= 1294. Gap= 0.305 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=2.7D-12
  RMSDP=1.40D-04 MaxDP=1.42D-02
  Cycle   6  Pass 1  IDiag 1:
  RMSU=  7.44D-05    CP:  9.90D-01  1.05D+00  5.84D-01  1.12D+00  1.40D+00
  E=-0.754353692825624D+04 Delta-E=       -0.001679310569
  DIIS: error= 1.60D-02 at cycle   6.
  Coeff: 0.136D-02-0.352D+00-0.711D-01 0.188D+00-0.633D+01 0.556D+01
  T= 1091. Gap= 0.340 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=5.8D-12
  T= 1091. Gap= 0.306 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=0.0D+00
  RMSDP=5.45D-04 MaxDP=7.65D-02
  Cycle   7  Pass 1  IDiag 1:
  RMSU=  3.35D-04    CP:  9.90D-01  1.05D+00  5.06D-01  1.05D+00  9.97D-01
                     CP: -7.68D-01
  E=-0.754353369643371D+04 Delta-E=        0.003231822534
  DIIS: error= 1.65D-02 at cycle   7.
  Coeff: 0.167D-02-0.247D+00-0.584D-01 0.118D+01-0.121D+02 0.113D+02
  Coeff:-0.108D+01
  T= 1091. Gap= 0.340 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=5.7D-12
  T= 1091. Gap= 0.313 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=0.0D+00
  RMSDP=6.05D-04 MaxDP=6.15D-02
  Cycle   8  Pass 1  IDiag 1:
  RMSU=  1.62D-04    CP:  9.91D-01  1.05D+00  4.40D-01  9.27D-01  3.87D-02
                     CP: -3.00D+00  1.98D+00
  E=-0.754352858268139D+04 Delta-E=        0.005113752313
  DIIS: error= 1.54D-02 at cycle   8.
  Coeff: 0.159D-02-0.204D+00-0.651D-01 0.128D+01-0.123D+02 0.113D+02
  Coeff:-0.239D+00-0.797D+00
  T=  900. Gap= 0.340 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=0.0D+00
  T=  900. Gap= 0.319 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=0.0D+00
  RMSDP=4.04D-04 MaxDP=4.75D-02
  Cycle   9  Pass 1  IDiag 1:
  RMSU=  1.62D-04    CP:  9.91D-01  1.05D+00  4.30D-01  7.85D-01 -8.56D-01
                     CP: -3.00D+00  2.43D+00  2.12D+00
  E=-0.754352492411649D+04 Delta-E=        0.003658564904
  DIIS: error= 1.31D-02 at cycle   9.
  Coeff: 0.778D-03-0.212D+00-0.278D-01 0.604D-01-0.402D+01 0.280D+01
  Coeff: 0.101D+01 0.183D+01-0.244D+01
  T=  600. Gap= 0.340 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=0.0D+00
  T=  600. Gap= 0.305 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=0.0D+00
  RMSDP=7.66D-04 MaxDP=1.54D-01
  Cycle  10  Pass 1  IDiag 1:
  RMSU=  2.50D-04    CP:  9.91D-01  1.06D+00  5.34D-01  6.52D-01 -1.45D+00
                     CP: -3.00D+00  1.87D+00  1.98D+00  1.76D+00
  E=-0.754352411422791D+04 Delta-E=        0.000809888577
  DIIS: error= 1.11D-02 at cycle  10.
  Coeff:-0.137D-03 0.417D-02 0.836D-01-0.316D+00 0.129D+01-0.226D+01
  Coeff: 0.114D+01 0.244D+01-0.189D+01-0.150D+01
  T=  300. Gap= 0.339 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 128.00e < EF 0.00e >EF
 Err=0.0D+00
  T=  300. Gap= 0.296 NK=0 IS=    1 IE=  721
           NO(<0.9)=   0  NV(>0.1)=   0 126.00e < EF 0.00e >EF
 Err=0.0D+00
  RMSDP=5.58D-04 MaxDP=1.01D-01
  Cycle  11  Pass 1  IDiag 1:
  RMSU=  1.29D-04    CP:  9.91D-01  1.06D+00  6.14D-01  6.30D-01 -1.84D+00
                     CP: -3.00D+00  1.41D+00  2.17D+00  2.39D+00  1.53D+00
  E=-0.754352377524318D+04 Delta-E=        0.000338984734
  DIIS: error= 9.71D-03 at cycle  11.
  Coeff:-0.292D-03 0.204D-01 0.899D-01-0.344D+00 0.205D+01-0.279D+01
  Coeff: 0.110D+01 0.215D+01-0.175D+01-0.853D+00-0.667D+00
  RMSDP=1.85D-04 MaxDP=1.70D-02
  Cycle  12  Pass 1  IDiag 1:
  RMSU=  8.65D-05    CP:  9.91D-01  1.06D+00  6.27D-01  6.19D-01 -2.04D+00
                     CP: -3.00D+00  1.37D+00  2.58D+00  2.90D+00  1.81D+00
                     CP:  1.33D+00
  E=-0.754352354036373D+04 Delta-E=        0.000234879451
  DIIS: error= 8.48D-03 at cycle  12.
  Coeff:-0.411D-03-0.665D-01 0.655D-01-0.541D+00 0.333D+01-0.393D+01
  Coeff: 0.868D+00 0.203D+01-0.220D+01 0.915D+00 0.148D+01-0.295D+01
  RMSDP=2.82D-04 MaxDP=2.54D-02
  Cycle  13  Pass 1  IDiag 1:
  RMSU=  1.34D-04    CP:  9.91D-01  1.06D+00  6.29D-01  6.44D-01 -1.86D+00
                     CP: -3.00D+00  1.08D+00  2.64D+00  3.00D+00  2.29D+00
                     CP:  2.16D+00  2.59D+00
  E=-0.754352447511133D+04 Delta-E=       -0.000934747601
  DIIS: error= 7.09D-03 at cycle  13.
  Coeff:-0.465D-03-0.667D-01-0.165D-01-0.399D+00 0.359D+01-0.447D+01
  Coeff: 0.103D+01 0.169D+01-0.258D+01 0.152D+01 0.295D+01-0.296D+01
  Coeff:-0.129D+01
  RMSDP=3.63D-04 MaxDP=3.46D-02
  Cycle  14  Pass 1  IDiag 1:
  RMSU=  1.53D-04    CP:  9.91D-01  1.06D+00  6.57D-01  6.72D-01 -1.63D+00
                     CP: -3.00D+00  6.69D-01  2.63D+00  3.00D+00  2.81D+00
                     CP:  3.00D+00  3.00D+00  1.84D+00
  E=-0.754352616527022D+04 Delta-E=       -0.001690158892
  DIIS: error= 5.68D-03 at cycle  14.
  Coeff:-0.406D-03-0.549D-01-0.242D-01-0.507D+00 0.375D+01-0.439D+01
  Coeff: 0.116D+01 0.137D+01-0.237D+01 0.977D+00 0.243D+01-0.189D+01
  Coeff:-0.656D+00-0.789D+00
  RMSDP=2.27D-04 MaxDP=1.87D-02
  Cycle  15  Pass 1  IDiag 1:
  RMSU=  1.09D-04    CP:  9.91D-01  1.06D+00  6.71D-01  6.79D-01 -1.60D+00
                     CP: -3.00D+00  5.56D-01  2.84D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  2.10D+00  1.94D+00
  E=-0.754352730380947D+04 Delta-E=       -0.001138539251
  DIIS: error= 4.71D-03 at cycle  15.
  Coeff:-0.358D-03 0.207D-01 0.635D-01-0.678D+00 0.353D+01-0.360D+01
  Coeff: 0.862D+00 0.897D+00-0.125D+01-0.454D+00 0.661D+00 0.263D+00
  Coeff: 0.386D+00 0.468D+00-0.217D+01
  RMSDP=3.65D-04 MaxDP=2.97D-02
  Cycle  16  Pass 1  IDiag 1:
  RMSU=  1.70D-04    CP:  9.90D-01  1.06D+00  7.00D-01  7.64D-01 -1.35D+00
                     CP: -3.00D+00  2.19D-01  2.81D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  2.83D+00  3.00D+00  2.56D+00
  E=-0.754352895978320D+04 Delta-E=       -0.001655973729
  DIIS: error= 3.57D-03 at cycle  16.
  Coeff:-0.205D-03 0.384D-01 0.727D-01-0.123D+00 0.111D+01-0.847D+00
  Coeff:-0.260D+00 0.378D+00 0.510D+00-0.893D+00-0.103D+01 0.189D+00
  Coeff: 0.919D+00 0.265D+01-0.186D+01-0.186D+01
  RMSDP=5.30D-04 MaxDP=6.58D-02
  Cycle  17  Pass 1  IDiag 1:
  RMSU=  2.86D-04    CP:  9.90D-01  1.07D+00  7.54D-01  7.61D-01 -1.21D+00
                     CP: -3.00D+00 -3.50D-01  2.48D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  2.15D+00
  E=-0.754353056377901D+04 Delta-E=       -0.001603995806
  DIIS: error= 2.61D-03 at cycle  17.
  Coeff:-0.110D-03 0.802D-02 0.500D-01-0.338D-01 0.530D+00-0.168D+00
  Coeff:-0.464D+00 0.166D+00 0.716D+00-0.605D+00-0.834D+00-0.360D+00
  Coeff: 0.855D+00 0.248D+01-0.152D+01-0.119D+01-0.634D+00
  RMSDP=2.65D-04 MaxDP=3.33D-02
  Cycle  18  Pass 1  IDiag 1:
  RMSU=  7.40D-05    CP:  9.89D-01  1.07D+00  7.78D-01  7.53D-01 -1.13D+00
                     CP: -2.53D+00 -5.49D-01  2.48D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  2.57D+00  1.61D+00
  E=-0.754353134356691D+04 Delta-E=       -0.000779787899
  DIIS: error= 2.09D-03 at cycle  18.
  Coeff: 0.288D-04-0.463D-01-0.249D-02-0.708D-01 0.297D+00-0.178D+00
  Coeff:-0.245D+00 0.172D+00 0.204D+00 0.168D+00 0.541D+00-0.113D+01
  Coeff: 0.597D-01 0.229D+00-0.509D+00 0.129D+01 0.871D+00-0.265D+01
  RMSDP=5.66D-04 MaxDP=9.80D-02
  Cycle  19  Pass 1  IDiag 1:
  RMSU=  1.23D-04    CP:  9.89D-01  1.07D+00  8.51D-01  7.31D-01 -1.14D+00
                     CP: -2.84D-01 -1.17D+00  2.55D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  2.24D+00  1.78D+00
  E=-0.754353204220702D+04 Delta-E=       -0.000698640119
  DIIS: error= 1.64D-03 at cycle  19.
  Coeff: 0.235D-04 0.319D-02 0.654D-02-0.747D-01 0.436D-01-0.306D+00
  Coeff: 0.377D+00 0.560D-01-0.620D+00 0.348D+00 0.968D+00-0.337D+00
  Coeff:-0.342D+00-0.111D+01-0.604D-01 0.153D+01 0.167D+01-0.189D+01
  Coeff:-0.126D+01
  RMSDP=2.66D-04 MaxDP=3.68D-02
  Cycle  20  Pass 1  IDiag 1:
  Restarting incremental Fock formation.
  E=-0.754353242151455D+04 Delta-E=       -0.000379307526
  DIIS: error= 1.13D-03 at cycle   1.
  RMSDP=3.56D-04 MaxDP=7.02D-02
  Cycle  21  Pass 1  IDiag 1:
  RMSU=  2.52D-04    CP:  9.97D-01
  E=-0.754353250619872D+04 Delta-E=       -0.000084684170
  DIIS: error= 1.21D-03 at cycle   2.
  Coeff:-0.442D+00-0.558D+00
  RMSDP=9.86D-05 MaxDP=1.76D-02
  Cycle  22  Pass 1  IDiag 1:
  RMSU=  6.95D-05    CP:  9.98D-01  8.78D-01
  E=-0.754353256049491D+04 Delta-E=       -0.000054296191
  DIIS: error= 1.27D-03 at cycle   3.
  Coeff:-0.169D-01-0.273D+00-0.710D+00
  RMSDP=4.39D-05 MaxDP=5.60D-03
  Cycle  23  Pass 1  IDiag 1:
  RMSU=  3.99D-05    CP:  9.98D-01  9.20D-01  1.08D+00
  E=-0.754353260749622D+04 Delta-E=       -0.000047001310
  DIIS: error= 1.27D-03 at cycle   4.
  Coeff:-0.107D-01-0.334D-01-0.680D-02-0.949D+00
  RMSDP=3.42D-05 MaxDP=2.93D-03
  Cycle  24  Pass 1  IDiag 1:
  RMSU=  1.91D-05    CP:  9.98D-01  9.20D-01  1.26D+00  1.63D+00
  E=-0.754353265330560D+04 Delta-E=       -0.000045809379
  DIIS: error= 1.24D-03 at cycle   5.
  Coeff:-0.844D-01 0.212D+00 0.556D+00-0.395D+00-0.129D+01
  RMSDP=4.83D-05 MaxDP=4.56D-03
  Cycle  25  Pass 1  IDiag 1:
  RMSU=  1.48D-05    CP:  9.98D-01  8.90D-01  1.44D+00  2.60D+00  1.93D+00
  E=-0.754353271867166D+04 Delta-E=       -0.000065366063
  DIIS: error= 1.31D-03 at cycle   6.
  Coeff:-0.679D-01 0.187D+00 0.394D+00-0.176D+00-0.842D+00-0.494D+00
  RMSDP=3.49D-05 MaxDP=3.55D-03
  Cycle  26  Pass 1  IDiag 1:
  RMSU=  1.33D-05    CP:  9.98D-01  8.58D-01  1.65D+00  3.00D+00  2.56D+00
                     CP:  1.40D+00
  E=-0.754353276775248D+04 Delta-E=       -0.000049080819
  DIIS: error= 1.52D-03 at cycle   7.
  Coeff:-0.634D-01 0.376D+00 0.859D+00-0.328D+00-0.168D+01-0.213D+01
  Coeff: 0.197D+01
  RMSDP=2.82D-05 MaxDP=6.39D-03
  Cycle  27  Pass 1  IDiag 1:
  RMSU=  1.22D-05    CP:  9.98D-01  9.23D-01  1.70D+00  3.00D+00  2.44D+00
                     CP:  1.09D+00  1.29D+00
  E=-0.754353276221190D+04 Delta-E=        0.000005540586
  DIIS: error= 1.63D-03 at cycle   8.
  Coeff:-0.104D+00 0.471D+00 0.904D+00-0.104D+00-0.183D+01-0.310D+01
  Coeff: 0.338D+01-0.619D+00
  RMSDP=9.49D-06 MaxDP=9.77D-04
  Cycle  28  Pass 1  IDiag 1:
  RMSU=  5.43D-06    CP:  9.98D-01  9.33D-01  1.73D+00  3.00D+00  2.34D+00
                     CP:  7.20D-01  1.10D+00  1.22D+00
  E=-0.754353275282178D+04 Delta-E=        0.000009390115
  DIIS: error= 1.62D-03 at cycle   9.
  Coeff:-0.103D+00 0.416D+00 0.727D+00 0.284D-01-0.143D+01-0.315D+01
  Coeff: 0.302D+01 0.125D+01-0.176D+01
  RMSDP=1.52D-05 MaxDP=2.81D-03
  Cycle  29  Pass 1  IDiag 1:
  RMSU=  7.64D-06    CP:  9.98D-01  9.06D-01  1.77D+00  3.00D+00  2.23D+00
                     CP:  5.03D-01  9.09D-01  1.20D+00  1.31D+00
  E=-0.754353274685709D+04 Delta-E=        0.000005964686
  DIIS: error= 1.57D-03 at cycle  10.
  Coeff: 0.236D-01 0.420D-01 0.150D+00-0.327D-01 0.890D-01-0.178D+01
  Coeff:-0.355D+00 0.679D+01-0.312D+01-0.280D+01
  RMSDP=3.55D-05 MaxDP=7.76D-03
  Cycle  30  Pass 1  IDiag 1:
  RMSU=  9.90D-06    CP:  9.98D-01  8.32D-01  1.83D+00  3.00D+00  2.39D+00
                     CP:  3.74D-01  5.86D-01  7.05D-01  3.00D+00  2.95D+00
  E=-0.754353274818565D+04 Delta-E=       -0.000001328555
  DIIS: error= 1.51D-03 at cycle  11.
  Coeff: 0.247D+00-0.203D+00 0.237D+00-0.721D+00 0.192D+00-0.121D+00
  Coeff:-0.149D+01 0.332D+01 0.267D+01-0.245D+01-0.268D+01
  RMSDP=4.31D-05 MaxDP=7.97D-03
  Cycle  31  Pass 1  IDiag 1:
  RMSU=  2.91D-05    CP:  9.98D-01  7.84D-01  1.84D+00  3.00D+00  2.72D+00
                     CP:  2.13D-01 -1.75D-01 -3.10D-01  3.00D+00  3.00D+00
                     CP:  2.42D+00
  E=-0.754353275692250D+04 Delta-E=       -0.000008736848
  DIIS: error= 1.39D-03 at cycle  12.
  Coeff: 0.360D+00-0.128D+00 0.435D+00-0.119D+01-0.633D+00 0.102D+01
  Coeff:-0.592D+00-0.302D+01 0.766D+01-0.660D+00-0.302D+01-0.125D+01
  RMSDP=4.21D-05 MaxDP=5.16D-03
  Cycle  32  Pass 1  IDiag 1:
  RMSU=  2.08D-05    CP:  9.98D-01  7.47D-01  1.86D+00  3.00D+00  3.00D+00
                     CP:  1.99D-01 -7.98D-01 -9.04D-01  3.00D+00  3.00D+00
                     CP:  3.00D+00  1.96D+00
  E=-0.754353277074291D+04 Delta-E=       -0.000013820411
  DIIS: error= 1.23D-03 at cycle  13.
  Coeff: 0.263D+00 0.337D+00 0.364D+00-0.103D+01-0.149D+01 0.988D+00
  Coeff: 0.676D+00-0.424D+01 0.439D+01 0.752D+00 0.449D+00 0.210D-01
  Coeff:-0.248D+01
  RMSDP=6.14D-05 MaxDP=8.85D-03
  Cycle  33  Pass 1  IDiag 1:
  RMSU=  2.08D-05    CP:  9.99D-01  6.78D-01  1.98D+00  3.00D+00  3.00D+00
                     CP:  4.53D-01 -1.56D+00 -1.87D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  2.46D+00
  E=-0.754353279270555D+04 Delta-E=       -0.000021962639
  DIIS: error= 1.03D-03 at cycle  14.
  Coeff: 0.196D+00 0.519D+00-0.402D-01-0.565D+00-0.105D+01-0.758D-01
  Coeff: 0.452D+00 0.135D+01-0.334D+01 0.429D+00 0.315D+01 0.148D+01
  Coeff:-0.206D+01-0.145D+01
  RMSDP=6.22D-05 MaxDP=8.59D-03
  Cycle  34  Pass 1  IDiag 1:
  RMSU=  3.96D-05    CP:  9.99D-01  6.03D-01  2.15D+00  3.00D+00  3.00D+00
                     CP:  2.23D-01 -2.10D+00 -2.99D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  1.64D+00
  E=-0.754353281082139D+04 Delta-E=       -0.000018115839
  DIIS: error= 8.14D-04 at cycle  15.
  Coeff: 0.174D+00 0.279D+00 0.680D-01-0.408D+00-0.685D+00-0.187D+00
  Coeff:-0.217D-01 0.315D+01-0.433D+01 0.113D+00 0.188D+01 0.111D+01
  Coeff:-0.231D+00-0.471D+00-0.144D+01
  RMSDP=3.67D-05 MaxDP=3.91D-03
  Cycle  35  Pass 1  IDiag 1:
  RMSU=  1.85D-05    CP:  9.99D-01  6.32D-01  2.24D+00  3.00D+00  3.00D+00
                     CP:  6.06D-02 -2.80D+00 -3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  2.28D+00  1.63D+00
  E=-0.754353282247982D+04 Delta-E=       -0.000011658428
  DIIS: error= 6.19D-04 at cycle  16.
  Coeff: 0.106D+00 0.402D-01 0.365D+00-0.341D+00-0.652D+00 0.179D+00
  Coeff: 0.281D+00 0.287D+00-0.211D+00 0.387D-01-0.543D+00 0.153D-01
  Coeff: 0.851D+00 0.671D+00-0.545D+00-0.154D+01
  RMSDP=3.55D-05 MaxDP=3.63D-03
  Cycle  36  Pass 1  IDiag 1:
  RMSU=  1.25D-05    CP:  9.99D-01  6.55D-01  2.33D+00  3.00D+00  3.00D+00
                     CP:  7.10D-02 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  2.95D+00  2.30D+00
                     CP:  1.45D+00
  E=-0.754353283014896D+04 Delta-E=       -0.000007669141
  DIIS: error= 4.65D-04 at cycle  17.
  Coeff: 0.540D-01 0.893D-01 0.301D+00-0.265D+00-0.445D+00-0.432D+00
  Coeff: 0.130D+01-0.311D+01 0.436D+01-0.370D+00-0.172D+01-0.667D+00
  Coeff: 0.223D+00 0.758D+00 0.126D+01-0.210D+00-0.213D+01
  RMSDP=2.56D-05 MaxDP=2.46D-03
  Cycle  37  Pass 1  IDiag 1:
  RMSU=  9.96D-06    CP:  9.99D-01  6.90D-01  2.43D+00  3.00D+00  3.00D+00
                     CP:  6.02D-02 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.76D+00
                     CP:  1.73D+00  1.37D+00
  E=-0.754353283341653D+04 Delta-E=       -0.000003267573
  DIIS: error= 3.34D-04 at cycle  18.
  Coeff: 0.302D-01 0.132D+00 0.160D+00-0.167D+00-0.384D+00-0.328D+00
  Coeff: 0.904D+00-0.229D+01 0.344D+01-0.394D+00-0.107D+01-0.480D+00
  Coeff:-0.264D+00 0.327D+00 0.119D+01 0.325D+00-0.927D+00-0.121D+01
  RMSDP=1.57D-05 MaxDP=1.43D-03
  Cycle  38  Pass 1  IDiag 1:
  RMSU=  5.04D-06    CP:  9.99D-01  6.98D-01  2.53D+00  3.00D+00  3.00D+00
                     CP: -1.47D-01 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  1.99D+00  1.56D+00  1.48D+00
  E=-0.754353283471216D+04 Delta-E=       -0.000001295635
  DIIS: error= 2.38D-04 at cycle  19.
  Coeff: 0.305D-03 0.102D+00 0.406D-01-0.246D-01-0.248D+00-0.333D-01
  Coeff:-0.258D-01 0.344D+00-0.990D-01-0.148D+00 0.368D+00 0.104D+00
  Coeff:-0.522D+00-0.288D+00 0.150D+00 0.426D+00 0.766D+00-0.148D+00
  Coeff:-0.176D+01
  RMSDP=1.28D-05 MaxDP=1.83D-03
  Cycle  39  Pass 1  IDiag 1:
  RMSU=  9.41D-06    CP:  9.99D-01  6.94D-01  2.60D+00  3.00D+00  3.00D+00
                     CP: -2.60D-01 -3.00D+00 -3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  2.21D+00  1.65D+00  1.74D+00  1.47D+00
  E=-0.754353283539699D+04 Delta-E=       -0.000000684828
  DIIS: error= 1.71D-04 at cycle  20.
  Coeff:-0.125D-02 0.102D-01 0.611D-01-0.318D-02-0.557D-01-0.101D+00
  Coeff:-0.171D+00 0.132D+01-0.161D+01 0.365D-01 0.608D+00 0.268D+00
  Coeff:-0.133D+00-0.283D+00-0.431D+00 0.117D+00 0.686D+00 0.924D+00
  Coeff:-0.763D+00-0.147D+01
  RMSDP=9.78D-06 MaxDP=9.07D-04
  Cycle  40  Pass 1  IDiag 1:
  Restarting incremental Fock formation.
  E=-0.754353283580426D+04 Delta-E=       -0.000000407270
  DIIS: error= 1.23D-04 at cycle   1.
  RMSDP=8.59D-06 MaxDP=1.40D-03
  Cycle  41  Pass 1  IDiag 1:
  RMSU=  6.29D-06    CP:  1.00D+00
  E=-0.754353283613999D+04 Delta-E=       -0.000000335725
  DIIS: error= 1.03D-04 at cycle   2.
  Coeff:-0.395D+00-0.605D+00
  RMSDP=7.10D-06 MaxDP=1.41D-03
  Cycle  42  Pass 1  IDiag 1:
  RMSU=  4.35D-06    CP:  1.00D+00  6.03D-01
  E=-0.754353283635015D+04 Delta-E=       -0.000000210166
  DIIS: error= 1.03D-04 at cycle   3.
  Coeff: 0.202D+00-0.322D+00-0.880D+00
  RMSDP=3.02D-06 MaxDP=3.39D-04
  Cycle  43  Pass 1  IDiag 1:
  RMSU=  2.46D-06    CP:  1.00D+00  6.56D-01  1.32D+00
  E=-0.754353283656176D+04 Delta-E=       -0.000000211611
  DIIS: error= 1.07D-04 at cycle   4.
  Coeff: 0.215D+00-0.756D-01-0.198D+00-0.942D+00
  RMSDP=2.69D-06 MaxDP=2.38D-04
  Cycle  44  Pass 1  IDiag 1:
  RMSU=  1.63D-06    CP:  1.00D+00  8.05D-01  1.60D+00  1.59D+00
  E=-0.754353283677986D+04 Delta-E=       -0.000000218099
  DIIS: error= 1.18D-04 at cycle   5.
  Coeff: 0.182D+00-0.492D-01-0.126D+00-0.766D+00-0.241D+00
  RMSDP=1.84D-06 MaxDP=1.61D-04
  Cycle  45  Pass 1  IDiag 1:
  RMSU=  6.10D-07    CP:  1.00D+00  8.95D-01  1.80D+00  2.01D+00  1.54D+00
  E=-0.754353283693301D+04 Delta-E=       -0.000000153146
  DIIS: error= 1.31D-04 at cycle   6.
  Coeff: 0.182D+00 0.330D-01 0.122D+00-0.427D+00-0.392D+01 0.301D+01
  RMSDP=1.04D-06 MaxDP=8.91D-05
  Cycle  46  Pass 1  IDiag 1:
  RMSU=  6.17D-07    CP:  1.00D+00  9.72D-01  1.81D+00  1.94D+00  1.45D+00
                     CP:  1.67D+00
  E=-0.754353283690305D+04 Delta-E=        0.000000029961
  DIIS: error= 1.36D-04 at cycle   7.
  Coeff: 0.200D-01 0.439D+00 0.957D+00 0.931D+00-0.121D+02 0.124D+02
  Coeff:-0.358D+01
  RMSDP=1.92D-06 MaxDP=2.55D-04
  Cycle  47  Pass 1  IDiag 1:
  RMSU=  9.54D-07    CP:  1.00D+00  9.61D-01  1.82D+00  1.65D+00  1.17D+00
                     CP:  3.05D-01  2.56D+00
  E=-0.754353283675957D+04 Delta-E=        0.000000143476
  DIIS: error= 1.30D-04 at cycle   8.
  Coeff:-0.764D-03 0.673D+00 0.133D+01 0.144D+01-0.161D+02 0.175D+02
  Coeff:-0.483D+01-0.932D+00
  RMSDP=2.61D-06 MaxDP=3.24D-04
  Cycle  48  Pass 1  IDiag 1:
  RMSU=  1.28D-06    CP:  1.00D+00  8.94D-01  1.80D+00  1.34D+00  3.93D-01
                     CP: -2.04D+00  3.00D+00  1.25D+00
  E=-0.754353283657337D+04 Delta-E=        0.000000186205
  DIIS: error= 1.14D-04 at cycle   9.
  Coeff: 0.139D+00 0.369D+00 0.852D+00 0.331D+00-0.923D+01 0.901D+01
  Coeff:-0.122D+01 0.276D+00-0.152D+01
  RMSDP=2.33D-06 MaxDP=2.33D-04
  Cycle  49  Pass 1  IDiag 1:
  RMSU=  1.20D-06    CP:  1.00D+00  8.32D-01  1.82D+00  1.09D+00 -2.06D-01
                     CP: -3.00D+00  3.00D+00  1.55D+00  1.73D+00
  E=-0.754353283647858D+04 Delta-E=        0.000000094787
  DIIS: error= 9.25D-05 at cycle  10.
  Coeff: 0.242D+00-0.125D+00-0.128D+00-0.820D+00 0.288D+01-0.578D+01
  Coeff: 0.410D+01 0.166D+01-0.112D+01-0.190D+01
  RMSDP=2.91D-06 MaxDP=3.33D-04
  Cycle  50  Pass 1  IDiag 1:
  RMSU=  1.41D-06    CP:  1.00D+00  7.10D-01  1.97D+00  1.23D+00 -5.42D-01
                     CP: -3.00D+00  3.00D+00  2.00D+00  2.53D+00  2.34D+00
  E=-0.754353283645180D+04 Delta-E=        0.000000026776
  DIIS: error= 7.38D-05 at cycle  11.
  Coeff: 0.230D+00-0.145D+00-0.168D+00-0.269D+00 0.125D+01-0.255D+01
  Coeff: 0.175D+01 0.581D+00 0.460D+00-0.965D+00-0.117D+01
  RMSDP=2.03D-06 MaxDP=2.06D-04
  Cycle  51  Pass 1  IDiag 1:
  RMSU=  7.31D-07    CP:  1.00D+00  6.47D-01  2.12D+00  1.27D+00 -7.61D-01
                     CP: -3.00D+00  3.00D+00  2.26D+00  3.00D+00  3.00D+00
                     CP:  1.62D+00
  E=-0.754353283645527D+04 Delta-E=       -0.000000003471
  DIIS: error= 5.78D-05 at cycle  12.
  Coeff: 0.121D+00-0.670D-01 0.757D-01 0.569D+00-0.357D+01 0.611D+01
  Coeff:-0.360D+01-0.144D+01 0.241D+01 0.860D+00-0.440D+00-0.203D+01
  RMSDP=1.88D-06 MaxDP=1.37D-04
  Cycle  52  Pass 1  IDiag 1:
  RMSU=  1.24D-06    CP:  1.00D+00  6.47D-01  2.25D+00  1.42D+00 -8.39D-01
                     CP: -3.00D+00  3.00D+00  2.53D+00  3.00D+00  3.00D+00
                     CP:  2.26D+00  1.91D+00
  E=-0.754353283647517D+04 Delta-E=       -0.000000019895
  DIIS: error= 4.42D-05 at cycle  13.
  Coeff: 0.917D-01-0.124D-01 0.163D+00 0.306D+00-0.371D+01 0.678D+01
  Coeff:-0.401D+01-0.135D+01 0.169D+01 0.105D+01 0.683D+00-0.155D+01
  Coeff:-0.113D+01
  RMSDP=1.47D-06 MaxDP=1.31D-04
  Cycle  53  Pass 1  IDiag 1:
  RMSU=  5.07D-07    CP:  1.00D+00  7.08D-01  2.31D+00  1.48D+00 -8.61D-01
                     CP: -3.00D+00  3.00D+00  2.63D+00  3.00D+00  3.00D+00
                     CP:  2.57D+00  2.73D+00  1.82D+00
  E=-0.754353283649646D+04 Delta-E=       -0.000000021289
  DIIS: error= 3.28D-05 at cycle  14.
  Coeff: 0.525D-01 0.118D+00 0.117D+00-0.187D+00-0.172D+01 0.274D+01
  Coeff:-0.125D+01-0.393D-01-0.449D+00 0.201D+00 0.130D+01 0.114D+00
  Coeff:-0.298D+00-0.171D+01
  RMSDP=1.47D-06 MaxDP=1.22D-04
  Cycle  54  Pass 1  IDiag 1:
  RMSU=  7.40D-07    CP:  1.00D+00  7.34D-01  2.44D+00  1.58D+00 -8.83D-01
                     CP: -3.00D+00  3.00D+00  2.56D+00  3.00D+00  3.00D+00
                     CP:  2.91D+00  3.00D+00  2.44D+00  1.51D+00
  E=-0.754353283651961D+04 Delta-E=       -0.000000023149
  DIIS: error= 2.34D-05 at cycle  15.
  Coeff: 0.460D-01 0.137D+00 0.190D-01-0.340D+00-0.164D+00-0.251D+00
  Coeff: 0.689D+00 0.552D+00-0.126D+01-0.340D+00 0.950D+00 0.787D+00
  Coeff: 0.499D+00-0.124D+01-0.108D+01
  RMSDP=1.32D-06 MaxDP=1.44D-04
  Cycle  55  Pass 1  IDiag 1:
  RMSU=  4.52D-07    CP:  1.00D+00  7.41D-01  2.57D+00  1.69D+00 -9.53D-01
                     CP: -3.00D+00  3.00D+00  2.62D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  2.87D+00  2.20D+00  1.78D+00
  E=-0.754353283653737D+04 Delta-E=       -0.000000017762
  DIIS: error= 1.65D-05 at cycle  16.
  Coeff: 0.494D-01-0.156D-01-0.392D-01-0.125D+00 0.740D+00-0.139D+01
  Coeff: 0.105D+01 0.128D+00-0.332D+00-0.329D+00-0.239D+00 0.193D+00
  Coeff: 0.807D+00 0.558D+00-0.139D+00-0.192D+01
  RMSDP=1.29D-06 MaxDP=1.17D-04
  Cycle  56  Pass 1  IDiag 1:
  RMSU=  5.16D-07    CP:  1.00D+00  7.72D-01  2.68D+00  1.82D+00 -8.73D-01
                     CP: -3.00D+00  3.00D+00  2.76D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  2.61D+00
                     CP:  1.91D+00
  E=-0.754353283655217D+04 Delta-E=       -0.000000014801
  DIIS: error= 1.10D-05 at cycle  17.
  Coeff: 0.593D-01-0.710D-01 0.103D-01 0.669D-01 0.905D-01-0.126D+00
  Coeff: 0.156D+00-0.262D+00 0.399D+00-0.962D-01-0.552D+00-0.395D+00
  Coeff: 0.529D+00 0.990D+00 0.507D+00-0.128D+01-0.103D+01
  RMSDP=8.91D-07 MaxDP=7.80D-05
  Cycle  57  Pass 1  IDiag 1:
  RMSU=  3.40D-07    CP:  1.00D+00  8.18D-01  2.76D+00  1.92D+00 -8.29D-01
                     CP: -3.00D+00  3.00D+00  2.87D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  2.69D+00  1.62D+00
  E=-0.754353283656000D+04 Delta-E=       -0.000000007828
  DIIS: error= 7.44D-06 at cycle  18.
  Coeff: 0.287D-01-0.303D-01 0.982D-01 0.204D+00-0.981D+00 0.161D+01
  Coeff:-0.102D+01-0.322D+00 0.704D+00 0.127D+00-0.219D+00-0.687D+00
  Coeff:-0.113D+00 0.251D+00 0.783D+00 0.680D+00-0.724D-01-0.204D+01
  RMSDP=8.56D-07 MaxDP=7.19D-05
  Cycle  58  Pass 1  IDiag 1:
  RMSU=  3.63D-07    CP:  1.00D+00  8.54D-01  2.82D+00  2.02D+00 -7.50D-01
                     CP: -3.00D+00  3.00D+00  2.90D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  2.34D+00  2.27D+00
  E=-0.754353283656506D+04 Delta-E=       -0.000000005064
  DIIS: error= 5.72D-06 at cycle  19.
  Coeff: 0.235D-01 0.358D-01 0.583D-01 0.631D-01-0.787D+00 0.124D+01
  Coeff:-0.748D+00-0.345D-01 0.205D+00 0.571D-01 0.152D+00-0.289D+00
  Coeff:-0.230D+00-0.396D+00 0.223D+00 0.972D+00 0.102D+01-0.115D+01
  Coeff:-0.142D+01
  RMSDP=5.76D-07 MaxDP=4.36D-05
  Cycle  59  Pass 1  IDiag 1:
  RMSU=  2.51D-07    CP:  1.00D+00  8.72D-01  2.88D+00  2.09D+00 -7.22D-01
                     CP: -3.00D+00  3.00D+00  2.94D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  3.00D+00  3.00D+00  3.00D+00  3.00D+00
                     CP:  3.00D+00  2.79D+00  3.00D+00  1.28D+00
  E=-0.754353283656746D+04 Delta-E=       -0.000000002394
  DIIS: error= 3.92D-06 at cycle  20.
  Coeff: 0.254D-01 0.407D-01 0.230D-02-0.742D-01-0.123D+00 0.187D+00
  Coeff:-0.735D-01 0.132D+00-0.181D+00-0.452D-01 0.223D+00 0.730D-01
  Coeff:-0.101D+00-0.435D+00-0.205D+00 0.400D+00 0.101D+01 0.689D-02
  Coeff:-0.551D+00-0.131D+01
  RMSDP=3.85D-07 MaxDP=2.57D-05
  Cycle  60  Pass 1  IDiag 1:
  Restarting incremental Fock formation.
  E=-0.754353283656864D+04 Delta-E=       -0.000000001179
  DIIS: error= 3.09D-06 at cycle   1.
  RMSDP=3.46D-07 MaxDP=6.41D-05
  Cycle  61  Pass 1  IDiag 1:
  RMSU=  2.47D-07    CP:  1.00D+00
  E=-0.754353283656904D+04 Delta-E=       -0.000000000400
  DIIS: error= 3.11D-06 at cycle   2.
  Coeff:-0.424D+00-0.576D+00
  RMSDP=2.42D-07 MaxDP=4.90D-05
  Cycle  62  Pass 1  IDiag 1:
  RMSU=  1.62D-07    CP:  1.00D+00  7.12D-01
  E=-0.754353283656928D+04 Delta-E=       -0.000000000240
  DIIS: error= 3.01D-06 at cycle   3.
  Coeff: 0.731D-01-0.282D+00-0.791D+00
  RMSDP=8.84D-08 MaxDP=1.27D-05
  Cycle  63  Pass 1  IDiag 1:
  RMSU=  8.27D-08    CP:  1.00D+00  8.23D-01  1.06D+00
  E=-0.754353283656948D+04 Delta-E=       -0.000000000200
  DIIS: error= 2.80D-06 at cycle   4.
  Coeff: 0.878D-01-0.335D-01-0.590D-01-0.995D+00
  RMSDP=8.10D-08 MaxDP=7.56D-06
  Cycle  64  Pass 1  IDiag 1:
  RMSU=  5.61D-08    CP:  1.00D+00  9.14D-01  1.21D+00  1.56D+00
  E=-0.754353283656967D+04 Delta-E=       -0.000000000193
  DIIS: error= 2.58D-06 at cycle   5.
  Coeff:-0.383D-01 0.215D+00 0.630D+00-0.566D+00-0.124D+01
  RMSDP=1.10D-07 MaxDP=1.87D-05
  >>>>>>>>>> Convergence criterion not met.
  SCF Done:  E(UB+HF-LYP) =  -3483.43892080     A.U. after   65 cycles
              Convg  =    0.1102D-06             -V/T =  2.0037
              S**2   =   2.0048
  KE= 3.470578175811D+03 PE=-1.634943502926D+04 EE= 5.335324016882D+03
  Annihilation of the first spin contaminant:
  S**2 before annihilation     2.0048,   after     2.0000
  Convergence failure -- run terminated.
  Error termination via Lnk1e in C:\WINNT\Profiles\lavelle\G98W\l502.exe.
  Job cpu time: 16 days  2 hours 43 minutes  2.0 seconds.
  File lengths (MBytes):  RWF=  409 Int=    0 D2E=    0 Chk=   32 Scr=    1
 Laurence
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 Laurence Lavelle, Ph.D.
 University of California Los Angeles
 Department of Chemistry & Biochemistry and Molecular Biology Institute
 Laboratory of Structural Biology & Molecular Medicine
 Los Angeles, CA 90095-1570, USA
 Email:LAVELLE # - at - # MBI.UCLA.EDU
 Phone (Office): (310) 825-2083
 Room 3048A Young Hall
 Fax: (310) 206-4038
 Phone (Lab): (310) 206-8270
 Room 269B MBI
 http://www.doe-mbi.ucla.edu/people/lavelle/lavelle.html
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