Subject: Transition Metals and Convergence Failure

From: Laurence Lavelle <[email-masked]>
Date: Mon, 09 Aug 1999 14:07:47 -0700

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:[email-masked] 
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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