CCL:G: SV: CCL:G: problems with input.



And you need a comment line plus an empty line before the line with spin/charge specification.

Heribert

Jens Spanget-Larsen spanget- -ruc.dk <owner-chemistry/./ccl.net> schrieb am Fr., 27. Apr. 2018, 01:26:


Dear Gabriel,



you need a blank line after the atomic coordinates.



Yours, Jens >--<



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  JENS SPANGET-LARSEN        Office:       +45 4674 2710
  Dept. of Science           Fax:          +45 4674 3011
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Fra: owner-chemistry+spanget==ruc.dk^_^ccl.net [owner-chemistry+spanget==ruc.dk^_^ccl.net] p&#229; vegne af gabriel fateicha neves santos gabrielfateicha27---gmail.com [owner-chemistry^_^ccl.net]
Sendt: 26. april 2018 15:42
Til: Jens Spanget-Larsen
Emne: CCL:G: problems with input.

Sent to CCL by: "gabriel fateicha neves santos" [gabrielfateicha27*_*gmail.com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=numer mpwb95/6-311g++(2d,2p) scrf=(pcm,solvent=water)

0 1
C                 -1.83319500   -0.00106700   -0.00054100
C                 -0.53634100   -0.76465400    0.00056400
C                 -0.53811000    0.76573900    0.00046500
H                 -2.41798300   -0.00204900   -0.91496300
H                 -2.41971400   -0.00157500    0.91280600
H                 -0.25009800   -1.27645700   -0.91369900
H                 -0.25080400   -1.27643400    0.91507100
H                 -0.25418700    1.27808900    0.91519700
H                 -0.25288900    1.27831100   -0.91367200
F                  2.42352000   -0.00001600    0.00020100
H                  1.47986900    0.00014900   -0.00547600
getting as answer,
Symbolic Z matrix:
 End of file in GetChg.
or Error termination in NtrErr:
NtrErr Called from FileIO.
I have already modified the memory, and I tried to calculate with geom =
allcheck, not being solved again.



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<p><font size="2" face="Courier New">Dear Gabriel,</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">you need a blank line after the atomic coordinates.</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">Yours, Jens &gt;--&lt;</font></p>
<p><font size="2" face="Courier New"></font>&nbsp;</p>
<p><font size="2" face="Courier New">&nbsp; ------------------------------------------------------<br>
&nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Office:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 2710<br>
&nbsp; Dept. of Science&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fax:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 4674 3011<br>
&nbsp; Roskilde University&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Mobile:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &#43;45 2320 6246<br>
&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; E-Mail:&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; <a href="" href="mailto:spanget" target="_blank" rel="noreferrer">spanget^_^ruc.dk">spanget^_^ruc.dk</a><br>
&nbsp; DK-4000 Roskilde, Denmark&nbsp; Web: thiele.ruc.dk/~spanget<br>
&nbsp; ------------------------------------------------------<br>
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________________________________________<br>
Fra: owner-chemistry&#43;spanget==ruc.dk^_^ccl.net [owner-chemistry&#43;spanget==ruc.dk^_^ccl.net] p&amp;#229; vegne af gabriel fateicha neves santos gabrielfateicha27---gmail.com [owner-chemistry^_^ccl.net]<br>
Sendt: 26. april 2018 15:42<br>
Til: Jens Spanget-Larsen<br>
Emne: CCL:G: problems with input.<br>
<br>
Sent to CCL by: &quot;gabriel fateicha neves santos&quot; [gabrielfateicha27*_*gmail.com]<br>
hi,<br>
I have problems related to obtaining Gaussian data.<br>
I make the input as follows:<br>
# freq=numer mpwb95/6-311g&#43;&#43;(2d,2p) scrf=(pcm,solvent=water)<br>
<br>
0 1<br>
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -1.83319500&nbsp;&nbsp; -0.00106700&nbsp;&nbsp; -0.00054100<br>
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.53634100&nbsp;&nbsp; -0.76465400&nbsp;&nbsp;&nbsp; 0.00056400<br>
C&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.53811000&nbsp;&nbsp;&nbsp; 0.76573900&nbsp;&nbsp;&nbsp; 0.00046500<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.41798300&nbsp;&nbsp; -0.00204900&nbsp;&nbsp; -0.91496300<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -2.41971400&nbsp;&nbsp; -0.00157500&nbsp;&nbsp;&nbsp; 0.91280600<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.25009800&nbsp;&nbsp; -1.27645700&nbsp;&nbsp; -0.91369900<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.25080400&nbsp;&nbsp; -1.27643400&nbsp;&nbsp;&nbsp; 0.91507100<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.25418700&nbsp;&nbsp;&nbsp; 1.27808900&nbsp;&nbsp;&nbsp; 0.91519700<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; -0.25288900&nbsp;&nbsp;&nbsp; 1.27831100&nbsp;&nbsp; -0.91367200<br>
F&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 2.42352000&nbsp;&nbsp; -0.00001600&nbsp;&nbsp;&nbsp; 0.00020100<br>
H&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.47986900&nbsp;&nbsp;&nbsp; 0.00014900&nbsp;&nbsp; -0.00547600<br>
getting as answer,<br>
Symbolic Z matrix:<br>
&nbsp;End of file in GetChg.<br>
or Error termination in NtrErr:<br>
NtrErr Called from FileIO.<br>
I have already modified the memory, and I tried to calculate with geom =<br>
allcheck, not being solved again.<br>
<br>
<br>
<br>
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