
 -----------------------------------------------
      Restrained ESP Fit 2.3  Amber 4.1
 -----------------------------------------------
  c4w                                                                            
 -----------------------------------------------


 inopt       =     0   ioutopt     =     1
 nmol        =    12   iqopt       =     2
 ihfree      =     1   irstrnt     =     1
 iunits      =     0   qwt         =   0.00100000

 %RESP-I-MULT_MOL,  multiple-molecule run of  12 molecules

 Reading input for molecule   1 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
    1    8   -1
    2    1   -1
    3    1   -1
    4    8   -1
    5    1   -1
    6    1   -1
    7    8   -1
    8    1   -1
    9    1   -1
   10    8   -1
   11    1   -1
   12    1   -1
   13   29   -1

 Reading input for molecule   2 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   14    8   -1
   15    1   -1
   16    1   -1
   17    8   -1
   18    1   -1
   19    1   -1
   20    8   -1
   21    1   -1
   22    1   -1
   23    8   -1
   24    1   -1
   25    1   -1
   26   29   -1

 Reading input for molecule   3 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   27    8   -1
   28    1   -1
   29    1   -1
   30    8   -1
   31    1   -1
   32    1   -1
   33    8   -1
   34    1   -1
   35    1   -1
   36    8   -1
   37    1   -1
   38    1   -1
   39   29   -1

 Reading input for molecule   4 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   40    8   -1
   41    1   -1
   42    1   -1
   43    8   -1
   44    1   -1
   45    1   -1
   46    8   -1
   47    1   -1
   48    1   -1
   49    8   -1
   50    1   -1
   51    1   -1
   52   29   -1

 Reading input for molecule   5 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   53    8   -1
   54    1   -1
   55    1   -1
   56    8   -1
   57    1   -1
   58    1   -1
   59    8   -1
   60    1   -1
   61    1   -1
   62    8   -1
   63    1   -1
   64    1   -1
   65   29   -1

 Reading input for molecule   6 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   66    8   -1
   67    1   -1
   68    1   -1
   69    8   -1
   70    1   -1
   71    1   -1
   72    8   -1
   73    1   -1
   74    1   -1
   75    8   -1
   76    1   -1
   77    1   -1
   78   29   -1

 Reading input for molecule   7 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   79    8   -1
   80    1   -1
   81    1   -1
   82    8   -1
   83    1   -1
   84    1   -1
   85    8   -1
   86    1   -1
   87    1   -1
   88    8   -1
   89    1   -1
   90    1   -1
   91   29   -1

 Reading input for molecule   8 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
   92    8   -1
   93    1   -1
   94    1   -1
   95    8   -1
   96    1   -1
   97    1   -1
   98    8   -1
   99    1   -1
  100    1   -1
  101    8   -1
  102    1   -1
  103    1   -1
  104   29   -1

 Reading input for molecule   9 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
  105    8   -1
  106    1   -1
  107    1   -1
  108    8   -1
  109    1   -1
  110    1   -1
  111    8   -1
  112    1   -1
  113    1   -1
  114    8   -1
  115    1   -1
  116    1   -1
  117   29   -1

 Reading input for molecule  10 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
  118    8   -1
  119    1   -1
  120    1   -1
  121    8   -1
  122    1   -1
  123    1   -1
  124    8   -1
  125    1   -1
  126    1   -1
  127    8   -1
  128    1   -1
  129    1   -1
  130   29   -1

 Reading input for molecule  11 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
  131    8   -1
  132    1   -1
  133    1   -1
  134    8   -1
  135    1   -1
  136    1   -1
  137    8   -1
  138    1   -1
  139    1   -1
  140    8   -1
  141    1   -1
  142    1   -1
  143   29   -1

 Reading input for molecule  12 weight:     1.000
 c4w                                                                            

 Total charge (ich):  1
 Number of centers: 13
  144    8   -1
  145    1   -1
  146    1   -1
  147    8   -1
  148    1   -1
  149    1   -1
  150    8   -1
  151    1   -1
  152    1   -1
  153    8   -1
  154    1   -1
  155    1   -1
  156   29   -1
  since IQOPT=1, 156 new q0 values
  will be read in from file ESP.Q0 (unit 3)
 --------------------------------
 reading mult_mol constraint info
 --------------------------------

  --------------------
     Atom   Ivary
  --------------------
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
    8   -1
    1   -1
    1   -1
   29   -1

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


 Total number of atoms      =  156
 Weight factor on initial charge restraints=  0.001000


 There are 12 charge constraints

 Reading esp"s for molecule   1
 total number of atoms      =    13
 total number of esp points =   816


 center     X       Y       Z 
    1   0.1443494E+01  -0.2907763E+00  -0.1027860E+01
    2   0.0000000E+00   0.0000000E+00   0.0000000E+00
    3   0.8326308E+00  -0.9237032E+00  -0.2593582E+01
    4   0.6447855E+01   0.3874595E+01   0.4739253E-01
    5   0.8110959E+01   0.4550289E+01   0.0000000E+00
    6   0.5327934E+01   0.5274351E+01  -0.6074707E-01
    7   0.5828960E+01  -0.1611667E+01   0.3662743E+01
    8   0.6701081E+01  -0.8321763E+00   0.5025474E+01
    9   0.5105016E+01  -0.3118335E+01   0.4318924E+01
   10   0.7607017E+01  -0.1972220E+01  -0.2682191E+01
   11   0.8111302E+01  -0.1432074E+01  -0.4318851E+01
   12   0.8465639E+01  -0.3518553E+01  -0.2370975E+01
   13   0.5331841E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   2
 total number of atoms      =    13
 total number of esp points =   823


 center     X       Y       Z 
    1   0.7606725E+01   0.3166819E+01   0.1027860E+01
    2   0.8110963E+01   0.4550281E+01   0.0000000E+00
    3   0.8465275E+01   0.3358239E+01   0.2593582E+01
    4   0.1443508E+01   0.1067128E+01  -0.4739253E-01
    5   0.0000000E+00   0.0000000E+00   0.0000000E+00
    6   0.8326687E+00   0.2752482E+01   0.6074707E-01
    7   0.6448160E+01  -0.1264298E+01  -0.3662743E+01
    8   0.5328355E+01  -0.1602287E+01  -0.5025474E+01
    9   0.8111317E+01  -0.1431792E+01  -0.4318924E+01
   10   0.5829087E+01  -0.2969651E+01   0.2682191E+01
   11   0.5105269E+01  -0.3118477E+01   0.4318851E+01
   12   0.6701214E+01  -0.4508408E+01   0.2370975E+01
   13   0.5331850E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   3
 total number of atoms      =    13
 total number of esp points =   810


 center     X       Y       Z 
    1   0.1443494E+01  -0.9665474E+00   0.4547881E+00
    2   0.0000000E+00   0.0000000E+00   0.0000000E+00
    3   0.8326308E+00  -0.2407836E+01   0.1334999E+01
    4   0.6447855E+01  -0.5862249E+00  -0.3830283E+01
    5   0.8110959E+01  -0.7433669E+00  -0.4489158E+01
    6   0.5327934E+01  -0.9215855E+00  -0.5193568E+01
    7   0.5828960E+01   0.3876828E+01   0.9916436E+00
    8   0.6701081E+01   0.5093908E+01   0.0000000E+00
    9   0.5105016E+01   0.4770334E+01   0.2370872E+01
   10   0.7607017E+01  -0.2323961E+01   0.2383905E+01
   11   0.8111302E+01  -0.4026875E+01   0.2118392E+01
   12   0.8465639E+01  -0.1764307E+01   0.3858621E+01
   13   0.5331841E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   4
 total number of atoms      =    13
 total number of esp points =   804


 center     X       Y       Z 
    1   0.7217496E+01   0.3504154E+01  -0.4547881E+00
    2   0.6658792E+01   0.5149067E+01   0.0000000E+00
    3   0.8767948E+01   0.3719940E+01  -0.1334999E+01
    4   0.5551153E+01  -0.1229933E+01   0.3830283E+01
    5   0.5271191E+01  -0.2876817E+01   0.4489158E+01
    6   0.6165733E+01  -0.2354566E+00   0.5193568E+01
    7   0.1401748E+01   0.5262893E+00  -0.9916436E+00
    8   0.0000000E+00   0.0000000E+00   0.0000000E+00
    9   0.7267974E+00   0.1457358E+01  -0.2370872E+01
   10   0.6928419E+01  -0.2800449E+01  -0.2383905E+01
   11   0.8442053E+01  -0.3729499E+01  -0.2118392E+01
   12   0.6165064E+01  -0.3484359E+01  -0.3858621E+01
   13   0.5274725E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   5
 total number of atoms      =    13
 total number of esp points =   823


 center     X       Y       Z 
    1   0.1443494E+01   0.1067141E+01   0.4750490E-01
    2   0.0000000E+00   0.0000000E+00   0.0000000E+00
    3   0.8326308E+00   0.2752497E+01  -0.6046804E-01
    4   0.6447855E+01  -0.1264456E+01   0.3662770E+01
    5   0.8110959E+01  -0.1432137E+01   0.4319041E+01
    6   0.5327934E+01  -0.1602365E+01   0.5025424E+01
    7   0.5828960E+01  -0.2969352E+01  -0.2682556E+01
    8   0.6701081E+01  -0.4508161E+01  -0.2371579E+01
    9   0.5105016E+01  -0.3117983E+01  -0.4319178E+01
   10   0.7607017E+01   0.3166608E+01  -0.1027810E+01
   11   0.8111302E+01   0.4550089E+01   0.0000000E+00
   12   0.8465639E+01   0.3357894E+01  -0.2593508E+01
   13   0.5331841E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   6
 total number of atoms      =    13
 total number of esp points =   816


 center     X       Y       Z 
    1   0.6448152E+01   0.3874522E+01  -0.4750490E-01
    2   0.8111310E+01   0.4550074E+01   0.0000000E+00
    3   0.5328346E+01   0.5274383E+01   0.6046804E-01
    4   0.5829146E+01  -0.1611534E+01  -0.3662770E+01
    5   0.5105277E+01  -0.3118200E+01  -0.4319041E+01
    6   0.6701317E+01  -0.8319673E+00  -0.5025424E+01
    7   0.7606692E+01  -0.1972133E+01   0.2682556E+01
    8   0.8465247E+01  -0.3518552E+01   0.2371579E+01
    9   0.8110918E+01  -0.1431816E+01   0.4319178E+01
   10   0.1443512E+01  -0.2908533E+00   0.1027810E+01
   11   0.0000000E+00   0.0000000E+00   0.0000000E+00
   12   0.8326793E+00  -0.9238661E+00   0.2593508E+01
   13   0.5331858E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   7
 total number of atoms      =    13
 total number of esp points =   811


 center     X       Y       Z 
    1   0.7217496E+01  -0.2822317E+01   0.2126137E+01
    2   0.6658792E+01  -0.4477220E+01   0.2543105E+01
    3   0.8767948E+01  -0.2575214E+01   0.2998074E+01
    4   0.5551153E+01  -0.8223113E+00  -0.3937970E+01
    5   0.5271191E+01   0.2842733E+00  -0.5324266E+01
    6   0.6165733E+01  -0.2360350E+01  -0.4632206E+01
    7   0.1401748E+01   0.3214978E-01   0.1122187E+01
    8   0.0000000E+00   0.0000000E+00   0.0000000E+00
    9   0.7267974E+00  -0.9623730E-01   0.2781306E+01
   10   0.6928419E+01   0.3612450E+01   0.6897234E+00
   11   0.8442053E+01   0.4289143E+01   0.0000000E+00
   12   0.6165064E+01   0.4935482E+01   0.1634239E+01
   13   0.5274725E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   8
 total number of atoms      =    13
 total number of esp points =   798


 center     X       Y       Z 
    1   0.6448152E+01  -0.3239401E+01  -0.2126137E+01
    2   0.8111310E+01  -0.3773035E+01  -0.2543105E+01
    3   0.5328346E+01  -0.4339853E+01  -0.2998074E+01
    4   0.5829146E+01  -0.7108537E+00   0.3937970E+01
    5   0.5105277E+01   0.1717115E+00   0.5324266E+01
    6   0.6701317E+01  -0.2118898E+01   0.4632206E+01
    7   0.7606692E+01   0.3134663E+01  -0.1122187E+01
    8   0.8465247E+01   0.4243182E+01   0.0000000E+00
    9   0.8110918E+01   0.3601351E+01  -0.2781306E+01
   10   0.1443512E+01   0.8156414E+00  -0.6897234E+00
   11   0.0000000E+00   0.0000000E+00   0.0000000E+00
   12   0.8326793E+00   0.2215644E+01  -0.1634239E+01
   13   0.5331858E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule   9
 total number of atoms      =    13
 total number of esp points =   821


 center     X       Y       Z 
    1   0.7217496E+01  -0.2273588E+01  -0.2704945E+01
    2   0.6658792E+01  -0.2778196E+01  -0.4335264E+01
    3   0.8767948E+01  -0.3131111E+01  -0.2411705E+01
    4   0.5551153E+01   0.3888527E+01  -0.1031099E+01
    5   0.5271191E+01   0.5331849E+01   0.0000000E+00
    6   0.6165733E+01   0.4499773E+01  -0.2603964E+01
    7   0.1401748E+01  -0.1118877E+01   0.9193466E-01
    8   0.0000000E+00   0.0000000E+00   0.0000000E+00
    9   0.7267974E+00  -0.2782481E+01   0.5218792E-01
   10   0.6928419E+01  -0.4961407E+00   0.3644086E+01
   11   0.8442053E+01   0.2286803E+00   0.4283042E+01
   12   0.6165064E+01  -0.1368774E+01   0.5015593E+01
   13   0.5274725E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule  10
 total number of atoms      =    13
 total number of esp points =   812


 center     X       Y       Z 
    1   0.7606725E+01  -0.1941265E+01   0.2704945E+01
    2   0.8110963E+01  -0.1382226E+01   0.4335264E+01
    3   0.8465275E+01  -0.3491148E+01   0.2411705E+01
    4   0.1443508E+01  -0.2790053E+00   0.1031099E+01
    5   0.0000000E+00   0.0000000E+00   0.0000000E+00
    6   0.8326687E+00  -0.8939897E+00   0.2603964E+01
    7   0.6448160E+01   0.3873717E+01  -0.9193466E-01
    8   0.5328355E+01   0.5274724E+01   0.0000000E+00
    9   0.8111317E+01   0.4549770E+01  -0.5218792E-01
   10   0.5829087E+01  -0.1653365E+01  -0.3644086E+01
   11   0.5105269E+01  -0.3167479E+01  -0.4283042E+01
   12   0.6701214E+01  -0.8894320E+00  -0.5015593E+01
   13   0.5331850E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule  11
 total number of atoms      =    13
 total number of esp points =   814


 center     X       Y       Z 
    1   0.7606725E+01  -0.1020544E+01  -0.3169184E+01
    2   0.8110963E+01  -0.2663758E+01  -0.3689100E+01
    3   0.8465275E+01   0.1367931E+00  -0.4240958E+01
    4   0.1443508E+01  -0.6631253E+00  -0.8374208E+00
    5   0.0000000E+00   0.0000000E+00   0.0000000E+00
    6   0.8326687E+00  -0.1562066E+01  -0.2267111E+01
    7   0.6448160E+01  -0.2229409E+01   0.3169206E+01
    8   0.5328355E+01  -0.3136370E+01   0.4240977E+01
    9   0.8111317E+01  -0.2663350E+01   0.3689132E+01
   10   0.5829087E+01   0.3913011E+01   0.8374501E+00
   11   0.5105269E+01   0.5327041E+01   0.0000000E+00
   12   0.6701214E+01   0.4561491E+01   0.2267171E+01
   13   0.5331850E+01   0.0000000E+00   0.0000000E+00

 Reading esp"s for molecule  12
 total number of atoms      =    13
 total number of esp points =   814


 center     X       Y       Z 
    1   0.6448152E+01  -0.2229451E+01   0.3169184E+01
    2   0.8111310E+01  -0.2663404E+01   0.3689100E+01
    3   0.5328346E+01  -0.3136407E+01   0.4240958E+01
    4   0.5829146E+01   0.3913010E+01   0.8374208E+00
    5   0.5105277E+01   0.5327034E+01   0.0000000E+00
    6   0.6701317E+01   0.4561498E+01   0.2267111E+01
    7   0.7606692E+01  -0.1020561E+01  -0.3169206E+01
    8   0.8465247E+01   0.1367747E+00  -0.4240977E+01
    9   0.8110918E+01  -0.2663775E+01  -0.3689132E+01
   10   0.1443512E+01  -0.6630736E+00  -0.8374501E+00
   11   0.0000000E+00   0.0000000E+00   0.0000000E+00
   12   0.8326793E+00  -0.1561971E+01  -0.2267171E+01
   13   0.5331858E+01   0.0000000E+00   0.0000000E+00
 Initial ssvpot =   161.277


 Number of unique UNfrozen centers=    0
 ALL charges are frozen!!!

 Non-linear optimization requested.
 qchnge =    0.6170482980E-01
 qchnge =     0.000000000    
 qchnge =     0.000000000    

 Convergence in    2 iterations













 c4w                                                                            

          Point Charges Before & After Optimization

    no.  At.no.    q(init)       q(opt)     ivary    d(rstr)/dq
    1   8      -1.053483      -1.053483     -1       0.000945
    2   1       0.514778       0.514778     -1       0.000000
    3   1       0.514778       0.514778     -1       0.000000
    4   8      -1.049358      -1.049358     -1       0.000949
    5   1       0.513223       0.513223     -1       0.000000
    6   1       0.513223       0.513223     -1       0.000000
    7   8      -1.051620      -1.051620     -1       0.000947
    8   1       0.514066       0.514066     -1       0.000000
    9   1       0.514066       0.514066     -1       0.000000
   10   8      -1.048296      -1.048296     -1       0.000950
   11   1       0.512872       0.512872     -1       0.000000
   12   1       0.512872       0.512872     -1       0.000000
   13  29       1.092878       1.092878     -1       0.000911

   14   8      -1.053483      -1.053483     -1       0.000945
   15   1       0.514778       0.514778     -1       0.000000
   16   1       0.514778       0.514778     -1       0.000000
   17   8      -1.049358      -1.049358     -1       0.000949
   18   1       0.513223       0.513223     -1       0.000000
   19   1       0.513223       0.513223     -1       0.000000
   20   8      -1.051620      -1.051620     -1       0.000947
   21   1       0.514066       0.514066     -1       0.000000
   22   1       0.514066       0.514066     -1       0.000000
   23   8      -1.048296      -1.048296     -1       0.000950
   24   1       0.512872       0.512872     -1       0.000000
   25   1       0.512872       0.512872     -1       0.000000
   26  29       1.092878       1.092878     -1       0.000911

   27   8      -1.053483      -1.053483     -1       0.000945
   28   1       0.514778       0.514778     -1       0.000000
   29   1       0.514778       0.514778     -1       0.000000
   30   8      -1.049358      -1.049358     -1       0.000949
   31   1       0.513223       0.513223     -1       0.000000
   32   1       0.513223       0.513223     -1       0.000000
   33   8      -1.051620      -1.051620     -1       0.000947
   34   1       0.514066       0.514066     -1       0.000000
   35   1       0.514066       0.514066     -1       0.000000
   36   8      -1.048296      -1.048296     -1       0.000950
   37   1       0.512872       0.512872     -1       0.000000
   38   1       0.512872       0.512872     -1       0.000000
   39  29       1.092878       1.092878     -1       0.000911

   40   8      -1.053483      -1.053483     -1       0.000945
   41   1       0.514778       0.514778     -1       0.000000
   42   1       0.514778       0.514778     -1       0.000000
   43   8      -1.049358      -1.049358     -1       0.000949
   44   1       0.513223       0.513223     -1       0.000000
   45   1       0.513223       0.513223     -1       0.000000
   46   8      -1.051620      -1.051620     -1       0.000947
   47   1       0.514066       0.514066     -1       0.000000
   48   1       0.514066       0.514066     -1       0.000000
   49   8      -1.048296      -1.048296     -1       0.000950
   50   1       0.512872       0.512872     -1       0.000000
   51   1       0.512872       0.512872     -1       0.000000
   52  29       1.092878       1.092878     -1       0.000911

   53   8      -1.053483      -1.053483     -1       0.000945
   54   1       0.514778       0.514778     -1       0.000000
   55   1       0.514778       0.514778     -1       0.000000
   56   8      -1.049358      -1.049358     -1       0.000949
   57   1       0.513223       0.513223     -1       0.000000
   58   1       0.513223       0.513223     -1       0.000000
   59   8      -1.051620      -1.051620     -1       0.000947
   60   1       0.514066       0.514066     -1       0.000000
   61   1       0.514066       0.514066     -1       0.000000
   62   8      -1.048296      -1.048296     -1       0.000950
   63   1       0.512872       0.512872     -1       0.000000
   64   1       0.512872       0.512872     -1       0.000000
   65  29       1.092878       1.092878     -1       0.000911

   66   8      -1.053483      -1.053483     -1       0.000945
   67   1       0.514778       0.514778     -1       0.000000
   68   1       0.514778       0.514778     -1       0.000000
   69   8      -1.049358      -1.049358     -1       0.000949
   70   1       0.513223       0.513223     -1       0.000000
   71   1       0.513223       0.513223     -1       0.000000
   72   8      -1.051620      -1.051620     -1       0.000947
   73   1       0.514066       0.514066     -1       0.000000
   74   1       0.514066       0.514066     -1       0.000000
   75   8      -1.048296      -1.048296     -1       0.000950
   76   1       0.512872       0.512872     -1       0.000000
   77   1       0.512872       0.512872     -1       0.000000
   78  29       1.092878       1.092878     -1       0.000911

   79   8      -1.053483      -1.053483     -1       0.000945
   80   1       0.514778       0.514778     -1       0.000000
   81   1       0.514778       0.514778     -1       0.000000
   82   8      -1.049358      -1.049358     -1       0.000949
   83   1       0.513223       0.513223     -1       0.000000
   84   1       0.513223       0.513223     -1       0.000000
   85   8      -1.051620      -1.051620     -1       0.000947
   86   1       0.514066       0.514066     -1       0.000000
   87   1       0.514066       0.514066     -1       0.000000
   88   8      -1.048296      -1.048296     -1       0.000950
   89   1       0.512872       0.512872     -1       0.000000
   90   1       0.512872       0.512872     -1       0.000000
   91  29       1.092878       1.092878     -1       0.000911

   92   8      -1.053483      -1.053483     -1       0.000945
   93   1       0.514778       0.514778     -1       0.000000
   94   1       0.514778       0.514778     -1       0.000000
   95   8      -1.049358      -1.049358     -1       0.000949
   96   1       0.513223       0.513223     -1       0.000000
   97   1       0.513223       0.513223     -1       0.000000
   98   8      -1.051620      -1.051620     -1       0.000947
   99   1       0.514066       0.514066     -1       0.000000
  100   1       0.514066       0.514066     -1       0.000000
  101   8      -1.048296      -1.048296     -1       0.000950
  102   1       0.512872       0.512872     -1       0.000000
  103   1       0.512872       0.512872     -1       0.000000
  104  29       1.092878       1.092878     -1       0.000911

  105   8      -1.053483      -1.053483     -1       0.000945
  106   1       0.514778       0.514778     -1       0.000000
  107   1       0.514778       0.514778     -1       0.000000
  108   8      -1.049358      -1.049358     -1       0.000949
  109   1       0.513223       0.513223     -1       0.000000
  110   1       0.513223       0.513223     -1       0.000000
  111   8      -1.051620      -1.051620     -1       0.000947
  112   1       0.514066       0.514066     -1       0.000000
  113   1       0.514066       0.514066     -1       0.000000
  114   8      -1.048296      -1.048296     -1       0.000950
  115   1       0.512872       0.512872     -1       0.000000
  116   1       0.512872       0.512872     -1       0.000000
  117  29       1.092878       1.092878     -1       0.000911

  118   8      -1.053483      -1.053483     -1       0.000945
  119   1       0.514778       0.514778     -1       0.000000
  120   1       0.514778       0.514778     -1       0.000000
  121   8      -1.049358      -1.049358     -1       0.000949
  122   1       0.513223       0.513223     -1       0.000000
  123   1       0.513223       0.513223     -1       0.000000
  124   8      -1.051620      -1.051620     -1       0.000947
  125   1       0.514066       0.514066     -1       0.000000
  126   1       0.514066       0.514066     -1       0.000000
  127   8      -1.048296      -1.048296     -1       0.000950
  128   1       0.512872       0.512872     -1       0.000000
  129   1       0.512872       0.512872     -1       0.000000
  130  29       1.092878       1.092878     -1       0.000911

  131   8      -1.053483      -1.053483     -1       0.000945
  132   1       0.514778       0.514778     -1       0.000000
  133   1       0.514778       0.514778     -1       0.000000
  134   8      -1.049358      -1.049358     -1       0.000949
  135   1       0.513223       0.513223     -1       0.000000
  136   1       0.513223       0.513223     -1       0.000000
  137   8      -1.051620      -1.051620     -1       0.000947
  138   1       0.514066       0.514066     -1       0.000000
  139   1       0.514066       0.514066     -1       0.000000
  140   8      -1.048296      -1.048296     -1       0.000950
  141   1       0.512872       0.512872     -1       0.000000
  142   1       0.512872       0.512872     -1       0.000000
  143  29       1.092878       1.092878     -1       0.000911

  144   8      -1.053483      -1.053483     -1       0.000945
  145   1       0.514778       0.514778     -1       0.000000
  146   1       0.514778       0.514778     -1       0.000000
  147   8      -1.049358      -1.049358     -1       0.000949
  148   1       0.513223       0.513223     -1       0.000000
  149   1       0.513223       0.513223     -1       0.000000
  150   8      -1.051620      -1.051620     -1       0.000947
  151   1       0.514066       0.514066     -1       0.000000
  152   1       0.514066       0.514066     -1       0.000000
  153   8      -1.048296      -1.048296     -1       0.000950
  154   1       0.512872       0.512872     -1       0.000000
  155   1       0.512872       0.512872     -1       0.000000
  156  29       1.092878       1.092878     -1       0.000911

 Sum over the calculated charges:     12.000

        Statistics of the fitting:
  The initial sum of squares (ssvpot)                    161.277
  The residual sum of squares (chipot)                     0.015
  The std err of estimate (sqrt(chipot/N))               0.00433
  ESP relative RMS (SQRT(chipot/ssvpot))                 0.00973
