Wrong format for small values in cube files created by dplot

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Hi, Edo

Thank you for your replying and checking.

>it should automatically set to zero tiny values.
Actually, almost all of tiny values are set as zero even if the "E"-missing occurs.

My input files are shown below:

TITLE   "pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo"
restart  pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo
permanent_dir ../perm
scratch_dir   /work/users/uh4/
memory stack 1000 heap 2000 global 1024 mb noverify

set geometry pcbm_pt12
  TITLE chargeDensityDFT
  vectors ../perm/gs.movecs
 -30.0 30.0 150  
 -20.0 20.0 100 
 -20.0 20.0 100
  spin total
  output chargeDensityDFT.cube
task dplot

  TITLE chargeDensityCDFT
  vectors ../perm/et.movecs
 -30.0 30.0 150  
 -20.0 20.0 100 
 -20.0 20.0 100
  spin total
  output chargeDensityCDFT.cube
task dplot

TITLE "pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo"
start  pcbm_pf12tbt-1_hf_631gs_ct2gs_homo-lumo
permanent_dir ./perm
scratch_dir   /work/users/uh4/
memory stack 1000 heap 2000 global 1024 mb noverify

geometry pcbm_pt12 units angstroms print xyz noautoz noautosym
  load format xyz  /home/users/uh4/research-ccpg/OrgSolCells/pcbm_pf12tbt/pcbm_pf12tbtx2/pm3d_opt/optimized_structure/pcbm_pf12tbtx2fixed_pm3d_opted.xyz

 * library 6-31G*

set geometry pcbm_pt12
  xc HFexch
  iterations 1000
  mult 1
  vectors input atomic output ./perm/gs.movecs
charge 0
task dft

set geometry pcbm_pt12
  xc HFexch
  iterations 1000
  mult 1
  convergence nolevelshifting
  cdft 107 194 charge -1.0
  vectors input ./perm/gs.movecs swap beta 486 487 output ./perm/et.movecs
charge 0
task dft

  vectors reactants et.movecs
  vectors products  gs.movecs
task scf et

The structure file:
1-106:pf12tbt, 107-194:pcbm
C		-1.938148e+01	1.909600e+00	-1.220630e+00
C		-1.869910e+01	3.075380e+00	-9.877600e-01
S		-1.835764e+01	5.201900e-01	-1.092950e+00
C		-1.732568e+01	2.852860e+00	-7.104400e-01
C		-1.695549e+01	1.519630e+00	-7.329400e-01
H		-2.043347e+01	1.786760e+00	-1.445760e+00
H		-1.915967e+01	4.057580e+00	-1.006650e+00
H		-1.662834e+01	3.652260e+00	-4.862200e-01
C		-1.284697e+01	2.579000e-02	-7.543000e-02
C		-1.318604e+01	1.361700e+00	-2.523700e-01
C		-1.396213e+01	-8.893600e-01	-1.307400e-01
C		-1.450282e+01	1.823550e+00	-4.743100e-01
C		-1.532186e+01	-4.057300e-01	-3.508700e-01
C		-1.561222e+01	9.921000e-01	-5.236600e-01
H		-1.463683e+01	2.889840e+00	-6.215400e-01
H		-1.240244e+01	2.113430e+00	-2.284300e-01
N  	-1.389904e+01	-2.217430e+00	2.330000e-03
N		-1.623227e+01	-1.381660e+00	-3.754400e-01
S		-1.542989e+01	-2.793420e+00	-1.407000e-01
C  	-8.961250e+00	-5.253400e-01	4.450900e-01
C  	-9.590480e+00	-1.749800e+00	5.313500e-01
S  	-1.014061e+01	7.315500e-01	1.313800e-01
C  	-1.099378e+01	-1.693200e+00	3.614000e-01
C  	-1.147866e+01	-4.170100e-01	1.380300e-01
H  	-1.164471e+01	-2.555060e+00	4.080100e-01
H  	-9.050570e+00	-2.666650e+00	7.418400e-01
C  	-7.533830e+00	-2.390200e-01	5.669400e-01
C  	-7.061230e+00	1.040300e+00	9.303200e-01
C  	-6.595360e+00	-1.266270e+00	3.194500e-01
C  	-5.698920e+00	1.306090e+00	1.046800e+00
H  	-7.776970e+00	1.829800e+00	1.142530e+00
C  	-5.243320e+00	-1.005140e+00	4.423200e-01
H  	-6.943070e+00	-2.248010e+00	9.910000e-03
C  	-4.784600e+00	2.785900e-01	8.036600e-01
H  	-5.359190e+00	2.299000e+00	1.329850e+00
C  	-3.325750e+00	2.564600e-01	8.379000e-01
C  	-2.889210e+00	-1.040220e+00	4.962400e-01
C  	-2.393570e+00	1.255630e+00	1.126610e+00
C  	-1.540920e+00	-1.340860e+00	4.344900e-01
C  	-1.036060e+00	9.495500e-01	1.073620e+00
H  	-2.716310e+00	2.257830e+00	1.396660e+00
C  	-5.842300e-01	-3.426100e-01	7.271900e-01
H  	-1.209190e+00	-2.332390e+00	1.385600e-01
H  	-3.088200e-01	1.717700e+00	1.321410e+00
C  	-4.074270e+00	-1.952630e+00	2.121400e-01
C		-4.049420e+00	-2.469870e+00	-1.238930e+00
H		-4.942990e+00	-3.073380e+00	-1.440810e+00
H		-4.022720e+00	-1.636440e+00	-1.949190e+00
H		-3.164330e+00	-3.097160e+00	-1.401870e+00
C  	-4.115740e+00	-3.142170e+00	1.190350e+00
H  	-4.134140e+00	-2.792970e+00	2.228490e+00
H  	-5.011270e+00	-3.749420e+00	1.009210e+00
H  	-3.233000e+00	-3.778410e+00	1.050350e+00
C  	8.397000e-01	-6.665000e-01	6.661400e-01
C  	1.426170e+00	-1.913620e+00	7.680600e-01
S  	2.061950e+00	5.650900e-01	4.415200e-01
C  	2.833230e+00	-1.884640e+00	6.708700e-01
H  	8.546400e-01	-2.818590e+00	9.434100e-01
C  	3.361990e+00	-6.165300e-01	4.875100e-01
H  	3.450380e+00	-2.772060e+00	7.565300e-01
C  	4.768140e+00	-2.796300e-01	3.292600e-01
C  	5.742740e+00	-1.257550e+00	1.775200e-01
C  	5.266650e+00	1.070050e+00	3.165100e-01
C  	7.119500e+00	-9.763400e-01	3.968000e-02
H  	5.443260e+00	-2.299820e+00	1.508300e-01
C  	6.688650e+00	1.365840e+00	1.709000e-01
N  	4.508750e+00	2.162350e+00	4.314700e-01
C  	7.658470e+00	3.055200e-01	3.110000e-02
H		7.783450e+00	-1.828120e+00	-7.611000e-02
N  	6.949480e+00	2.676370e+00	1.835200e-01
S  	5.515700e+00	3.456350e+00	3.608100e-01
C		9.082140e+00	5.605100e-01	-1.105300e-01
S		1.024421e+01	-7.651900e-01	-1.751400e-01
C		9.750030e+00	1.767900e+00	-2.105400e-01
C		1.159884e+01	3.314600e-01	-3.549100e-01
C		1.115155e+01	1.636280e+00	-3.472300e-01
H		9.229690e+00	2.715290e+00	-1.947300e-01
C		1.297647e+01	-1.413800e-01	-4.743400e-01
H		1.182174e+01	2.480480e+00	-4.677300e-01
C		1.328153e+01	-1.437770e+00	-9.404600e-01
C		1.403810e+01	7.223300e-01	-1.232200e-01
C		1.459919e+01	-1.875630e+00	-1.060460e+00
H		1.247178e+01	-2.101250e+00	-1.231810e+00
C		1.534554e+01	2.909100e-01	-2.509300e-01
H  	1.381861e+01	1.712770e+00	2.658400e-01
C		1.563674e+01	-1.006810e+00	-7.173400e-01
H		1.480939e+01	-2.877810e+00	-1.425210e+00
C  	1.662451e+01	1.049430e+00	7.238000e-02
C		1.708984e+01	-1.178040e+00	-7.369900e-01
C		1.768386e+01	1.466000e-02	-2.783700e-01
C  	1.668577e+01	1.433670e+00	1.563350e+00
C		1.676151e+01	2.313110e+00	-7.985400e-01
C		1.787902e+01	-2.266350e+00	-1.115150e+00
C		1.906546e+01	1.270900e-01	-1.943000e-01
H  	1.587432e+01	2.130040e+00	1.808710e+00
H  	1.658864e+01	5.463000e-01	2.198270e+00
H  	1.764133e+01	1.922990e+00	1.789090e+00
H		1.671801e+01	2.059030e+00	-1.863240e+00
H		1.595139e+01	3.017880e+00	-5.732400e-01
H		1.771808e+01	2.810600e+00	-5.961500e-01
C		1.926912e+01	-2.149220e+00	-1.029630e+00
H		1.742253e+01	-3.187320e+00	-1.469450e+00
C		1.985931e+01	-9.637400e-01	-5.729700e-01
H  	1.952613e+01	1.046490e+00	1.600100e-01
H		1.989906e+01	-2.985890e+00	-1.320160e+00
H		2.094191e+01	-8.902500e-01	-5.119600e-01
C		-1.167586e+00	3.008800e+00	-7.957601e+00
C		-7.158734e-01	2.035727e+00	-8.926534e+00
C		-1.485174e+00	9.396285e-01	-9.213686e+00
C		-8.907681e-01	-3.845615e-01	-9.553629e+00
C		-2.695175e-02	-6.913483e-01	-1.075076e+01
C		1.960282e-01	3.784706e-01	-1.179916e+01
H		8.677364e-01	-2.290909e-02	-1.257468e+01
C		-1.062496e+00	9.368020e-01	-1.242737e+01
C		-1.723260e+00	1.368885e-02	-1.342955e+01
H		-2.050743e+00	5.849212e-01	-1.431046e+01
H		-9.996112e-01	-7.315554e-01	-1.379799e+01
C		-2.937223e+00	-6.938786e-01	-1.289054e+01
O		-3.280392e+00	-1.741184e+00	-1.363529e+01
C		-4.264555e+00	-2.603227e+00	-1.323516e+01
H		-4.309139e+00	-3.299181e+00	-1.406620e+01
H		-5.220558e+00	-2.105877e+00	-1.309837e+01
H		-3.972675e+00	-3.117926e+00	-1.232148e+01
O		-3.607074e+00	-4.470543e-01	-1.194210e+01
H		-7.871243e-01	1.868224e+00	-1.294395e+01
H		-1.768472e+00	1.236022e+00	-1.163429e+01
H		7.427631e-01	1.218633e+00	-1.133949e+01
C		-1.558477e-02	-2.060035e+00	-1.132559e+01
C		1.185343e+00	-2.580358e+00	-1.180172e+01
C		1.217561e+00	-3.845551e+00	-1.236196e+01
H		2.157137e+00	-4.249892e+00	-1.272743e+01
C		5.534711e-02	-4.596158e+00	-1.245787e+01
H		8.274183e-02	-5.585906e+00	-1.290418e+01
C		-1.139061e+00	-4.081913e+00	-1.198136e+01
H		-2.058294e+00	-4.657220e+00	-1.205867e+01
H		2.096704e+00	-1.991273e+00	-1.172777e+01
C		-1.173541e+00	-2.821658e+00	-1.140801e+01
H		-2.113445e+00	-2.429494e+00	-1.101671e+01
C		6.372409e-01	-5.067097e-01	-9.407008e+00
C		1.363037e+00	7.086387e-01	-8.946820e+00
C		2.404006e+00	3.222563e-01	-8.031390e+00
C		2.264163e+00	-1.092665e+00	-7.760648e+00
C		2.544017e+00	-1.581902e+00	-6.500235e+00
C		1.680126e+00	-2.578459e+00	-5.913001e+00
C		5.796895e-01	-3.023714e+00	-6.617860e+00
C		3.021390e-01	-2.508512e+00	-7.940329e+00
C		-1.153363e+00	-2.388291e+00	-8.072576e+00
C		-1.745697e+00	-2.833307e+00	-6.831454e+00
C		-2.870430e+00	-2.207380e+00	-6.332180e+00
C		-3.442425e+00	-1.094881e+00	-7.052277e+00
C		-2.863023e+00	-6.750058e-01	-8.233460e+00
C		-3.908765e+00	-1.216818e-01	-6.081789e+00
C		-3.775204e+00	1.224315e+00	-6.341430e+00
C		-3.169087e+00	1.665147e+00	-7.584392e+00
C		-3.346674e+00	2.127482e+00	-5.290915e+00
C		-2.478027e+00	3.124979e+00	-5.886586e+00
C		-1.379137e+00	3.584262e+00	-5.193266e+00
C		-1.169004e-01	3.779023e+00	-5.881976e+00
C		9.515618e-01	3.395606e+00	-4.978465e+00
C		2.071173e+00	2.756685e+00	-5.466510e+00
C		2.178908e+00	2.466038e+00	-6.883686e+00
C		1.157753e+00	2.821054e+00	-7.742304e+00
C		2.646822e+00	1.641800e+00	-4.738292e+00
C		3.109215e+00	6.653876e-01	-5.705670e+00
C		2.070680e+00	1.220228e+00	-3.559115e+00
C		1.929660e+00	-1.977912e-01	-3.288774e+00
C		2.372733e+00	-1.126105e+00	-4.206261e+00
C		6.641613e-01	-3.990348e-01	-2.611866e+00
C		-9.323548e-02	-1.518667e+00	-2.876034e+00
C		3.699233e-01	-2.491980e+00	-3.844948e+00
C		-7.843386e-01	-2.970995e+00	-4.582060e+00
C		-1.960622e+00	-2.300327e+00	-4.060332e+00
C		-1.531438e+00	-1.398761e+00	-3.009725e+00
C		-2.140574e+00	-1.701932e-01	-2.862997e+00
C		-3.212190e+00	2.202804e-01	-3.758413e+00
C		-1.343050e+00	1.005813e+00	-2.578046e+00
C		-1.917064e+00	2.124008e+00	-3.301507e+00
C		2.444379e-02	8.932994e-01	-2.459169e+00
C		8.932077e-01	1.894043e+00	-3.046696e+00
C		3.484619e-01	2.956139e+00	-3.735669e+00
C		-1.091861e+00	3.072648e+00	-3.867734e+00
C		-3.072524e+00	1.638313e+00	-4.031122e+00
C		-3.620731e+00	-6.380419e-01	-4.757477e+00
C		-2.978565e+00	-1.929633e+00	-4.912178e+00
C		-6.804886e-01	-3.227823e+00	-5.931693e+00
C		1.571244e+00	-2.300976e+00	-4.493135e+00
C		2.976054e+00	-6.811628e-01	-5.447387e+00
C		2.816813e+00	1.179332e+00	-7.030770e+00
C		1.136472e+00	-1.584242e+00	-8.509219e+00
C		-1.711793e+00	-1.351501e+00	-8.771234e+00
C		-2.723041e+00	7.390481e-01	-8.506362e+00
C		7.399499e-01	1.917995e+00	-8.790931e+00
C		-1.545896e-02	3.497411e+00	-7.226802e+00
C		-2.371176e+00	2.834864e+00	-7.304151e+00

May I send the output cubes?
Please tell me another way to send the cubes because the size of cube is ca. 20MB if you need the cubes.

Thank you very much for your kindness.
My best,

Edited On 5:37:14 PM PST - Mon, Jan 18th 2016 by Futofuji

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