From owner-chemistry@ccl.net Fri Apr 27 06:28:01 2018 From: "Heribert Reis Hreis~!~eie.gr" To: CCL Subject: CCL:G: SV: CCL:G: problems with input. Message-Id: <-53280-180427023712-5165-fzytWdi9mKuanKmMLKh7gg{:}server.ccl.net> X-Original-From: Heribert Reis Content-Type: multipart/alternative; boundary="94eb2c04004c59ad23056acebb8c" Date: Fri, 27 Apr 2018 06:36:52 +0000 MIME-Version: 1.0 Sent to CCL by: Heribert Reis [Hreis]![eie.gr] --94eb2c04004c59ad23056acebb8c Content-Type: text/plain; charset="UTF-8" And you need a comment line plus an empty line before the line with spin/charge specification. Heribert Jens Spanget-Larsen spanget- -ruc.dk schrieb am Fr., 27. Apr. 2018, 01:26: > > > Dear Gabriel, > > > > you need a blank line after the atomic coordinates. > > > > Yours, Jens >--< > > > > ------------------------------------------------------ > JENS SPANGET-LARSEN Office: +45 4674 2710 > Dept. of Science Fax: +45 4674 3011 > Roskilde University Mobile: +45 2320 6246 > P.O.Box 260 E-Mail: spanget^_^ruc.dk ^_^ruc.dk> > DK-4000 Roskilde, Denmark Web: thiele.ruc.dk/~spanget > ------------------------------------------------------ > > ________________________________________ > Fra: owner-chemistry+spanget==ruc.dk^_^ccl.net [owner-chemistry+spanget== > ruc.dk^_^ccl.net] på 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.http://www.ccl.net/chemistry/sub_unsub.shtmlhttp://www.ccl.net/spammers.txt--_000_A94E15A372E6194CA8719D62642F6744EDB26DBEMBX2adrucdk_ > Content-Type > : > text/html; charset"iso-8859-1" > Content-Transfer-Encoding: quoted-printable > > > > > > > > >

 

>

Dear Gabriel,

>

 

>

you need a blank line after the > atomic coordinates.

>

 

>

Yours, Jens >--<

>

 

>

  > ------------------------------------------------------
>   JENS SPANGET-LARSEN        > Office:       +45 4674 2710
>   Dept. of > Science           > Fax:          +45 4674 > 3011
>   Roskilde University        > Mobile:       +45 2320 6246
>   P.O.Box > 260                > E-Mail:      spanget^_^ruc.dk
>   DK-4000 Roskilde, Denmark  Web: thiele.ruc.dk/~spanget
>   ------------------------------------------------------
>
> ________________________________________
> 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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> > > --94eb2c04004c59ad23056acebb8c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
And you need a comment line plus an empty line before the= line with spin/charge specification.

Heribert

Jens Spanget-Larsen spanget- -ruc.dk <<= a href=3D"mailto:owner-chemistry/./ccl.net">owner-chemistry/./ccl.net> s= chrieb am Fr., 27. Apr. 2018, 01:26:
ruc.dk<mailto:spanget^_^ruc.dk> =C2=A0 DK-4000 Roskilde, Denmark=C2=A0 Web: thiele.ruc.dk/~s= panget
=C2=A0 ------------------------------------------------------

________________________________________
Fra: owner-chemistry+spanget=3D=3Druc.dk^_^ccl.net [owner-chemistry+= spanget=3D=3Druc.dk^_^ccl.net] p&#229; vegne af gabriel fateicha= neves santos gabrielfateicha27---gmail.com [owne= r-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" [gabrielfateicha2= 7*_*gmail.com]
hi,
I have problems related to obtaining Gaussian data.
I make the input as follows:
# freq=3Dnumer mpwb95/6-311g++(2d,2p) scrf=3D(pcm,solvent=3Dwater)

0 1
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-1.83319500= =C2=A0 =C2=A0-0.00106700=C2=A0 =C2=A0-0.00054100
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.53634100= =C2=A0 =C2=A0-0.76465400=C2=A0 =C2=A0 0.00056400
C=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.53811000= =C2=A0 =C2=A0 0.76573900=C2=A0 =C2=A0 0.00046500
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.41798300= =C2=A0 =C2=A0-0.00204900=C2=A0 =C2=A0-0.91496300
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.41971400= =C2=A0 =C2=A0-0.00157500=C2=A0 =C2=A0 0.91280600
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.25009800= =C2=A0 =C2=A0-1.27645700=C2=A0 =C2=A0-0.91369900
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.25080400= =C2=A0 =C2=A0-1.27643400=C2=A0 =C2=A0 0.91507100
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.25418700= =C2=A0 =C2=A0 1.27808900=C2=A0 =C2=A0 0.91519700
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.25288900= =C2=A0 =C2=A0 1.27831100=C2=A0 =C2=A0-0.91367200
F=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 2.42352000= =C2=A0 =C2=A0-0.00001600=C2=A0 =C2=A0 0.00020100
H=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.47986900= =C2=A0 =C2=A0 0.00014900=C2=A0 =C2=A0-0.00547600
getting as answer,
Symbolic Z matrix:
=C2=A0End 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 =3D<= br> allcheck, not being solved again.



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<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">De= ar Gabriel,</font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">yo= u need a blank line after the atomic coordinates.</font></p> <p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">Yo= urs, Jens &gt;--&lt;</font></p>
<p><font size=3D"2" face=3D"Courier New">&l= t;/font>&nbsp;</p>
<p><font size=3D"2" face=3D"Courier New">&a= mp;nbsp; ------------------------------------------------------<br> &nbsp; JENS SPANGET-LARSEN&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp; Office:&nbsp;&nbsp;&nbsp;&nbsp;&a= mp;nbsp;&nbsp; &#43;45 4674 2710<br>
&nbsp; Dept. of Science&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Fax:&nbsp;&nbs= p;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; &a= mp;#43;45 4674 3011<br>
&nbsp; Roskilde University&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp;&nbsp;&nbsp; Mobile:&nbsp;&nbsp;&nbsp;&nbsp;&a= mp;nbsp;&nbsp; &#43;45 2320 6246<br>
&nbsp; P.O.Box 260&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&am= p;nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbs= p;&nbsp;&nbsp; E-Mail:&nbsp;&nbsp;&nbsp;&nbsp;&= nbsp; <a href=3D"mailto:spanget^_^ruc.dk">spanget^_^ruc.dk&l= t;/a><br>
&nbsp; DK-4000 Roskilde, Denmark&nbsp; Web: thiele.r= uc.dk/~spanget<br>
&nbsp; ------------------------------------------------------<br>=
<br>
________________________________________<br>
Fra: owner-chemistry&#43;spanget=3D=3Druc.dk^_^ccl.net [owner-ch= emistry&#43;spanget=3D=3Druc.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; [gabrielf= ateicha27*_*gmail.com]<br>
hi,<br>
I have problems related to obtaining Gaussian data.<br>
I make the input as follows:<br>
# freq=3Dnumer mpwb95/6-311g&#43;&#43;(2d,2p) scrf=3D(pcm,solvent= =3Dwater)<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;&= amp;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;&= amp;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;&= amp;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;&= amp;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&a= mp;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 =3D&= lt;br>
allcheck, not being solved again.<br>
<br>
<br>
<br>
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