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chargedata-Cl-smof-MS.dat
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chargedata-Cl-smof-MS.dat
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------PRINTING SOME USEFUL INFO---------
----------------------------------------
Real box volume = 4100.370363 bohrs^3
----------------------------------------
Total # of valid grid points = 333298
ESP sum over full grid = 4.885143e+05
ESP sum over valid grid points = -4.081086e+04
Cutoff radius = 20.000000
Real space sum cells
# of cells in 1 direction = 2
# of cells in 2 direction = 2
# of cells in 3 direction = 2
Reciprocal space parameters
Width of Gaussian (alpha) = 0.024674
error flag = 0 (no error), eflag = 0
Fitted charges ordered as within the cube file
Charge 1 of type 1 = 0.059008
Charge 2 of type 1 = 0.058895
Charge 3 of type 1 = 0.059054
Charge 4 of type 1 = 0.058984
Charge 5 of type 6 = -0.297060
Charge 6 of type 6 = 0.630891
Charge 7 of type 6 = 0.185223
Charge 8 of type 6 = -0.296787
Charge 9 of type 6 = 0.630942
Charge 10 of type 6 = 0.185220
Charge 11 of type 6 = -0.297187
Charge 12 of type 6 = 0.630910
Charge 13 of type 6 = 0.185272
Charge 14 of type 6 = -0.297075
Charge 15 of type 6 = 0.630876
Charge 16 of type 6 = 0.185281
Charge 17 of type 7 = 0.187077
Charge 18 of type 7 = -0.809425
Charge 19 of type 7 = -0.284854
Charge 20 of type 7 = 0.187047
Charge 21 of type 7 = -0.809518
Charge 22 of type 7 = -0.284971
Charge 23 of type 7 = 0.187275
Charge 24 of type 7 = -0.809575
Charge 25 of type 7 = -0.284786
Charge 26 of type 7 = 0.187166
Charge 27 of type 7 = -0.809487
Charge 28 of type 7 = -0.284814
Charge 29 of type 8 = -0.390235
Charge 30 of type 8 = -0.395842
Charge 31 of type 8 = -0.390246
Charge 32 of type 8 = -0.395871
Charge 33 of type 8 = -0.390228
Charge 34 of type 8 = -0.395874
Charge 35 of type 8 = -0.390247
Charge 36 of type 8 = -0.395936
Charge 37 of type 30 = 1.218446
Charge 38 of type 30 = 1.218488
Charge 39 of type 30 = 1.218286
Charge 40 of type 30 = 1.218406
Charge 41 of type 17 = -0.103188
Charge 42 of type 17 = -0.103179
Charge 43 of type 17 = -0.103190
Charge 44 of type 17 = -0.103175
ESP Coulomb average = -1.442714e-15
ESP QM average = 3.588853e-15
Error of the potential = 0.877078