From owner-chemistry@ccl.net Sat Jul 28 18:21:00 2012
From: "cina foroutan canyslopus*|*yahoo.co.uk" <owner-chemistry : server.ccl.net>
To: CCL
Subject: CCL:G: I 0 aug-cc-pVDZ-pp for iodo-compounds
Message-Id: <-47289-120728101806-24857-6l+TFZvPKi2BSfDnip6BaQ : server.ccl.net>
X-Original-From: cina foroutan <canyslopus-*-yahoo.co.uk>
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Date: Sat, 28 Jul 2012 15:17:58 +0100 (BST)
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Sent to CCL by: cina foroutan [canyslopus _ yahoo.co.uk]
--1386533404-265958393-1343485078=:79340
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Hi Alex,=0A=0AI saw you input file. As you know the charge and multiplicity=
 for your system is well defined. Three groups of charge/mult is OK for cou=
nterpoise calculations.=0AAbout your problem with ECP I have to mention sev=
eral points.=0A1- In your input file pseudo=3Dread is redundant. GENECP is =
enough when you are using an extra basis set.=0A2- When a basis set is not =
defined in Gaussian library you cannot use it's name in an input file so=0A=
I 0 =0Aaug-cc-pVDZ-pp =0A**** =0Ais meaningless in the input file.=0A=0AYou=
 should copy basis set from EMSL below the basis sets below the other basis=
 sets like this:=0A=0AO,N,C,H,etc 0=0Abasis set=0A****=0AI     0 =0AS   6  =
 1.00  2.449790E+03           4.190000E-04      3.598080E+02           2.24=
0000E-03      1.440580E+01           3.972230E-01      9.076320E+00        =
  -9.322490E-01      2.088100E+00           9.371380E-01      1.034980E+00 =
          3.920860E-01     =0AS   6   1.00  2.449790E+03           1.750000=
E-04      3.598080E+02           1.057000E-03      1.440580E+01           1=
.690000E-01      9.076320E+00          -4.217930E-01      2.088100E+00     =
      6.388640E-01      1.034980E+00           3.201150E-01     =0AS   1   =
1.00  3.162840E-01           1.0000000        =0AS   1   1.00  1.217190E-01=
           1.0000000        =0AS   1   1.00  4.200000E-02           1.00000=
00        =0AP   5   1.00  1.953010E+01           5.893400E-02      1.10882=
0E+01          -2.309300E-01      2.715630E+00           6.648010E-01      =
1.204300E+00           4.506730E-01      3.399450E-01           2.898000E-0=
2     =0AP   5   1.00  1.953010E+01          -1.883600E-02      1.108820E+0=
1           8.000600E-02      2.715630E+00          -3.066520E-01      1.20=
4300E+00          -1.475940E-01      3.399450E-01           6.075060E-01   =
  =0AP   1   1.00  1.108810E-01           1.0000000        =0AP   1   1.00 =
 3.380000E-02           1.0000000        =0AD   5   1.00  4.547650E+01     =
      4.266000E-03      1.319280E+01          -1.362500E-02      4.227410E+=
00           3.097560E-01      1.942800E+00           5.097720E-01      8.3=
97710E-01           2.974610E-01     =0AD   1   1.00  3.000000E-01         =
  1.0000000        =0AD   1   1.00  1.191000E-01           1.0000000       =
 =0A****  I     0 =0AI-ECP     4     28 =0Ag-ul potential  1 =0A2      1.00=
000000             0.00000000       =0As-ul potential  3 =0A2     40.033376=
00            49.98964900       =0A2     17.30057600           281.00655600=
       =0A2      8.85172000            61.41673900       =0Ap-ul potential =
 4 =0A2     15.72014100            67.41623900       =0A2     15.20822200  =
         134.80769600       =0A2      8.29418600            14.56654800    =
   =0A2      7.75394900            28.96842200       =0Ad-ul potential  4 =
=0A2     13.81775100            35.53875600       =0A2     13.58780500     =
       53.33975900       =0A2      6.94763000             9.71646600       =
=0A2      6.96009900            14.97750000       =0Af-ul potential  4 =0A2=
     18.52295000           -20.17661800       =0A2     18.25103500         =
  -26.08807700       =0A2      7.55790100            -0.22043400       =0A2=
      7.59740400            -0.22164600 =0A=0AThere is no blank line betwee=
n predefined basis sets and the new one! =0Aafter basis set you must add EC=
P part after a blank line.=0A=0A=0AHope it works for you=0ACina=0A=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=0ACina Foroutan-N=
ejad, Ph.D.=0Ahttp://independent.academia.edu/CinaForoutanNejad=0A=A0=0A=0A=
=0A________________________________=0A From: Alex Fraser alex_fraser1984[a]=
yahoo.com <owner-chemistry::ccl.net>=0ATo: "Foroutan-Nejad, Cina " <=
canyslopus::yahoo.co.uk> =0ASent: Saturday, 28 July 2012, 11:20=0ASubject: C=
CL: I 0 aug-cc-pVDZ-pp for iodo-compounds=0A =0A=0AThanks for your reply. I=
 have to inform you that I have run similar calculation based on B3LYP/LANL=
2DZ and 6-311G(d,p)=A0 without any problem. I have =0A=0Adecided to change =
the method to MP2. so I have downloaded the aug-pvdz-pp from EMSL.the basis=
 set has got 2 parts. the second part is related to the=0AECP calculation. =
the problem arises whenever I try to add ECP to jobfile. the error was =0A=
=0AWANTED AN INTEGER AS INPUT.=A0 FOUND AN END-OF-LINE FOR INPUT. aug-cc-pV=
DZ=A0=A0 =0A=0Athat changed to =0A=0AError termination in NtrErr: NtrErr Ca=
lled from FileIO. =0A=0Awhen I leave an extra blank line after molecular sp=
ecification.=0Aalso, it is appear the pseudopotential is not used for the I=
odine.=0Athanks in advance=0A=0A=0A=0A=0A________________________________=
=0A From: Sergio Manzetti sergio.manzetti]~[gmx.com <owner-chemistry{=3D}cc=
l.net>=0ATo: "Fraser, Alex " <alex_fraser1984{=3D}yahoo.com> =0ASent: Frida=
y, July 27, 2012 8:42 PM=0ASubject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compou=
nds=0A =0A=0AAlex, there shoud only be one pair of numbers before the atom =
line, as:=0A=0A=0ANot:=0A=0A0 1 0 1 0 1  C                    4.59600000   =
 5.75300000    6.01400000 1  H                    4.73300000    6.21900000 =
   5.22200000 1  C                    5.35100000    6.08500000    7.1240000=
0 1  But: 0 1  C                    4.59600000    5.75300000    6.01400000 =
1  H                    4.73300000    6.21900000    5.22200000 1  C        =
            5.35100000    6.08500000    7.12400000 1 =0APlease send the end=
 of the Log file.=0A=0A=0ASergio=0A=0A=0A=A0=0A----- Original Message -----=
=0A>From: Alex Fraser alex_fraser1984]-[yahoo.com=0A>Sent: 07/27/12 03:21 P=
M=0A>To: Manzetti, Sergio =0A>Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-com=
pounds=0A>=0A>Sent to CCL by: "Alex  Fraser" [alex_fraser1984*yahoo.com] =
=0ADear All =0AI am new in computational chemistry. I would like to run MP2=
 calculation on some iodinated organic compounds. I went through literature=
 and found aug-cc-pVDZ-PP basis set best for iodine, whereas for the rest o=
f the atoms in organic compounds(aug-cc-pVDZ was applied). the following jo=
b file was created but it does not work. ANY HELP will be much appreciated.=
  %chk=3Da.chk =0A#P MP2/genecp pseudo=3Dread  Counterpoise=3D2 scf=3Dtight=
 Int=3Dgrid=3Dultrafine  0 1 0 1 0 1  C                    4.59600000    5.=
75300000    6.01400000 1  H                    4.73300000    6.21900000    =
5.22200000 1  C                    5.35100000    6.08500000    7.12400000 1=
  H                    5.94900000    6.79500000    7.06600000 1  C         =
           4.35500000    4.41900000    8.31000000 1  H                    4=
.27200000    3.90800000    9.08400000 1  C                    3.54800000   =
 4.12500000    7.22000000 1  C                    2.53100000    3.02400000 =
   7.31200000 1  C                    0.87500000    1.85000000    5.8830000=
0 1  C                    0.24000000    1.83700000    4.64000000 1  C      =
             -0.70200000    0.86700000    4.33000000 1  H                  =
 -1.09600000    0.85800000    3.48800000 1  C                   -1.06000000=
   -0.08100000    5.25700000 1  H                   -1.70500000   -0.718000=
00    5.05100000 1  C
                   -0.44800000   -0.08000000    6.50700000 1  H            =
       -0.68900000   -0.72000000    7.13800000 1  C                    0.51=
600000    0.86700000    6.82100000 1  H                    0.92700000    0.=
85000000    7.65600000 1  N                    3.66500000    4.77500000    =
6.04200000 1  N                    5.24900000    5.41500000    8.28400000 1=
  N                    1.85500000    2.80400000    6.17800000 1  H         =
           2.05500000    3.33100000    5.52900000 1  O                    2=
.37800000    2.42400000    8.36200000 1  I                    0.69900000   =
 3.23700000    3.13000000 1  C                    3.03100000    0.98500000 =
  -2.37400000 2   H                    3.16800000    0.51900000   -3.166000=
00 2  C                    3.78600000    0.65400000   -1.26300000 2  H     =
               4.38400000   -0.05700000   -1.32200000 2  C                 =
   2.79000000    2.31900000   -0.07700000 2  H                  =20
 2.70700000    2.83000000    0.69600000 2  C                    1.98300000 =
   2.61300000   -1.16800000 2  C                    0.96600000    3.7140000=
0   -1.07500000 2  C                   -0.69000000    4.88800000   -2.50500=
000 2  C                   -1.32500000    4.90100000   -3.74800000 2   C   =
                -2.26700000    5.87200000   -4.05800000 2  H               =
    -2.66100000    5.88000000   -4.90000000 2  C                   -2.62500=
000    6.81900000   -3.13000000 2  H                   -3.27000000    7.456=
00000   -3.33700000 2  C                   -2.01300000    6.81800000   -1.8=
8100000 2  H                   -2.25400000    7.45800000   -1.25000000 2  C=
                   -1.04900000    5.87200000   -1.56700000 2  H            =
       -0.63800000    5.88800000   -0.73100000 2  N                    2.10=
000000    1.96300000   -2.34500000 2  N                    3.68400000    1.=
32300000   -0.10400000 2  N                    0.29000000  =20
 3.93400000   -2.20900000 2  H                    0.49000000    3.40700000 =
  -2.85900000 2  O                    0.81300000    4.31400000   -0.0250000=
0 2  I                   -0.86600000    3.50200000   -5.25800000 2  O N C H=
 0 =0Aaug-cc-pVDZ =0A**** =0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0AI 0 =0Aaug-cc=
-pVDZ-pp =0A****  I     0 =0AS   6   1.00  2.449790E+03           4.190000E=
-04      3.598080E+02           2.240000E-03      1.440580E+01           3.=
972230E-01      9.076320E+00          -9.322490E-01      2.088100E+00      =
     9.371380E-01      1.034980E+00           3.920860E-01     =0AS   6   1=
.00  2.449790E+03           1.750000E-04      3.598080E+02           1.0570=
00E-03      1.440580E+01           1.690000E-01      9.076320E+00          =
-4.217930E-01      2.088100E+00           6.388640E-01      1.034980E+00   =
        3.201150E-01     =0AS   1   1.00  3.162840E-01           1.0000000 =
       =0AS   1   1.00  1.217190E-01           1.0000000        =0AS   1   =
1.00  4.200000E-02           1.0000000        =0AP   5   1.00  1.953010E+01=
           5.893400E-02      1.108820E+01          -2.309300E-01      2.715=
630E+00           6.648010E-01      1.204300E+00           4.506730E-01    =
  3.399450E-01           2.898000E-02     =0AP   5   1.00  1.953010E+01    =
      -1.883600E-02      1.108820E+01           8.000600E-02      2.715630E=
+00          -3.066520E-01      1.204300E+00          -1.475940E-01      3.=
399450E-01           6.075060E-01     =0AP   1   1.00  1.108810E-01        =
   1.0000000        =0AP   1   1.00  3.380000E-02           1.0000000      =
  =0AD   5   1.00  4.547650E+01           4.266000E-03      1.319280E+01   =
       -1.362500E-02      4.227410E+00           3.097560E-01      1.942800=
E+00           5.097720E-01      8.397710E-01           2.974610E-01     =
=0AD   1   1.00  3.000000E-01           1.0000000        =0AD   1   1.00  1=
.191000E-01           1.0000000        =0A****  I     0 =0AI-ECP     4     =
28 =0Ag-ul potential  1 =0A2      1.00000000             0.00000000       =
=0As-ul potential  3 =0A2     40.03337600            49.98964900       =0A2=
     17.30057600           281.00655600       =0A2      8.85172000         =
   61.41673900       =0Ap-ul potential  4 =0A2     15.72014100            6=
7.41623900       =0A2     15.20822200           134.80769600       =0A2    =
  8.29418600            14.56654800       =0A2      7.75394900            2=
8.96842200       =0Ad-ul potential  4 =0A2     13.81775100            35.53=
875600       =0A2     13.58780500            53.33975900       =0A2      6.=
94763000             9.71646600       =0A2      6.96009900            14.97=
750000       =0Af-ul potential  4 =0A2     18.52295000           -20.176618=
00       =0A2     18.25103500           -26.08807700       =0A2      7.5579=
0100            -0.22043400       =0A2      7.59740400            -0.221646=
00  -=3D This is automatically added to each message by the mailing script =
=3D- =0A=A0=0A=0A=0ASergio=A0Manzetti=A0(M.Sc.=A0Eng.)=0AResearch=A0Scienti=
st=0AFJORDFORSK=0A6896=A0Fresvik=0ANorway=0ATel:=A0+47=A0484=A020=A0096=0Aw=
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--1386533404-265958393-1343485078=:79340
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<html><body><div style=3D"color:#000; background-color:#fff; font-family:bo=
okman old style, new york, times, serif;font-size:12pt"><div><span>Hi Alex,=
</span></div><div><br><span></span></div><div><span>I saw you input file. A=
s you know the charge and multiplicity for your system is well defined. Thr=
ee groups of charge/mult is OK for counterpoise calculations.</span></div><=
div><span>About your problem with ECP I have to mention several points.</sp=
an></div><div><span>1- In your input file pseudo=3Dread is redundant. GENEC=
P is enough when you are using an extra basis set.</span></div><div><span>2=
- When a basis set is not defined in Gaussian library you cannot use it's n=
ame in an input file so</span></div><div><span class=3D"yui_3_2_0_25_134348=
501016991" style=3D"font-family:Verdana;"><span style=3D"font-size:12px;"><=
pre style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;">I 0 =
=0Aaug-cc-pVDZ-pp =0A**** </pre></span></span></div><div>is meaningless in =
the input file.</div><div><br></div><div>You should copy basis set from EMS=
L below the basis sets below the other basis sets like this:</div><div><br>=
</div><div>O,N,C,H,etc 0</div><div>basis set</div><div>****</div><div><span=
 class=3D"yui_3_2_0_25_134348501016991" style=3D"font-family:Verdana;"><spa=
n style=3D"font-size:12px;"><pre style=3D"white-space:pre-wrap;word-wrap:br=
eak-word;font-size:11;">I     0 =0AS   6   1.00 =0A      2.449790E+03      =
     4.190000E-04     =0A      3.598080E+02           2.240000E-03     =0A =
     1.440580E+01           3.972230E-01     =0A      9.076320E+00         =
 -9.322490E-01     =0A      2.088100E+00           9.371380E-01     =0A    =
  1.034980E+00           3.920860E-01     =0AS   6   1.00 =0A      2.449790=
E+03           1.750000E-04     =0A      3.598080E+02           1.057000E-0=
3     =0A      1.440580E+01           1.690000E-01     =0A      9.076320E+0=
0          -4.217930E-01     =0A      2.088100E+00           6.388640E-01  =
   =0A      1.034980E+00           3.201150E-01     =0AS   1   1.00 =0A    =
  3.162840E-01           1.0000000        =0AS   1   1.00 =0A      1.217190=
E-01           1.0000000        =0AS   1   1.00 =0A      4.200000E-02      =
     1.0000000        =0AP   5   1.00 =0A      1.953010E+01           5.893=
400E-02     =0A      1.108820E+01          -2.309300E-01     =0A      2.715=
630E+00           6.648010E-01     =0A      1.204300E+00           4.506730=
E-01     =0A      3.399450E-01           2.898000E-02     =0AP   5   1.00 =
=0A      1.953010E+01          -1.883600E-02     =0A      1.108820E+01     =
      8.000600E-02     =0A      2.715630E+00          -3.066520E-01     =0A=
      1.204300E+00          -1.475940E-01     =0A      3.399450E-01        =
   6.075060E-01     =0AP   1   1.00 =0A      1.108810E-01           1.00000=
00        =0AP   1   1.00 =0A      3.380000E-02           1.0000000        =
=0AD   5   1.00 =0A      4.547650E+01           4.266000E-03     =0A      1=
.319280E+01          -1.362500E-02     =0A      4.227410E+00           3.09=
7560E-01     =0A      1.942800E+00           5.097720E-01     =0A      8.39=
7710E-01           2.974610E-01     =0AD   1   1.00 =0A      3.000000E-01  =
         1.0000000        =0AD   1   1.00 =0A      1.191000E-01           1=
.0000000        =0A**** =0A=0A=0AI     0 =0AI-ECP     4     28 =0Ag-ul pote=
ntial =0A  1 =0A2      1.00000000             0.00000000       =0As-ul pote=
ntial =0A  3 =0A2     40.03337600            49.98964900       =0A2     17.=
30057600           281.00655600       =0A2      8.85172000            61.41=
673900       =0Ap-ul potential =0A  4 =0A2     15.72014100            67.41=
623900       =0A2     15.20822200           134.80769600       =0A2      8.=
29418600            14.56654800       =0A2      7.75394900            28.96=
842200       =0Ad-ul potential =0A  4 =0A2     13.81775100            35.53=
875600       =0A2     13.58780500            53.33975900       =0A2      6.=
94763000             9.71646600       =0A2      6.96009900            14.97=
750000       =0Af-ul potential =0A  4 =0A2     18.52295000           -20.17=
661800       =0A2     18.25103500           -26.08807700       =0A2      7.=
55790100            -0.22043400       =0A2      7.59740400            -0.22=
164600 <br><br>There is no blank line between predefined basis sets and the=
 new one! <br>after basis set you must add ECP part after a blank line.<br>=
<br><br>Hope it works for you<br>Cina<br>=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=
=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D<br>Cina Foroutan-Nejad, Ph.D.<br>http://i=
ndependent.academia.edu/CinaForoutanNejad<br>&nbsp;<br></pre></span></span>=
</div><div style=3D"font-family: bookman old style, new york, times, serif;=
 font-size: 12pt;"> <div style=3D"font-family: times new roman, new york, t=
imes, serif; font-size: 12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" size=
=3D"2"> <hr size=3D"1">  <b><span style=3D"font-weight:bold;">From:</span><=
/b> Alex Fraser alex_fraser1984[a]yahoo.com &lt;owner-chemistry::ccl.net&gt;=
<br> <b><span style=3D"font-weight: bold;">To:</span></b> "Foroutan-Nejad, =
Cina " &lt;canyslopus::yahoo.co.uk&gt; <br> <b><span style=3D"font-w=
eight: bold;">Sent:</span></b> Saturday, 28
 July 2012, 11:20<br> <b><span style=3D"font-weight: bold;">Subject:</span>=
</b> CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds<br> </font> </div> <br><div=
 id=3D"yiv778384029"><div><div style=3D"color:#000;background-color:#fff;fo=
nt-family:times new roman, new york, times, serif;font-size:12pt;"><div><sp=
an>Thanks for your reply. I have to inform you that I have run similar calc=
ulation based on B3LYP/LANL2DZ and 6-311G(d,p)&nbsp; without any problem. I=
 have <br></span></div><div><span>decided to change the method to MP2. so I=
 have downloaded the aug-pvdz-pp from EMSL.the basis set has got 2 parts. t=
he second part is related to the</span></div><div><span>ECP calculation. th=
e problem arises whenever I try to add ECP to jobfile. the error was <br></=
span></div><div><span>WANTED AN INTEGER AS INPUT.&nbsp; FOUND AN END-OF-LIN=
E FOR INPUT. aug-cc-pVDZ&nbsp;&nbsp; <br></span></div><div><span>that chang=
ed to <br></span></div><div><span>Error termination in NtrErr: NtrErr
 Called from FileIO. <br></span></div><div><span>when I leave an extra blan=
k line after molecular specification.</span></div><div><span>also, it is ap=
pear the=0A pseudopotential is not used for the Iodine.</span></div><div><s=
pan>thanks in advance<br></span></div><div><span><br></span></div><div><br>=
</div>  <div style=3D"font-family:times new roman, new york, times, serif;f=
ont-size:12pt;"> <div style=3D"font-family:times new roman, new york, times=
, serif;font-size:12pt;"> <div dir=3D"ltr"> <font face=3D"Arial" size=3D"2"=
> <hr size=3D"1">  <b><span style=3D"font-weight:bold;">From:</span></b> Se=
rgio Manzetti sergio.manzetti]~[gmx.com &lt;owner-chemistry{=3D}ccl.net&gt;=
<br> <b><span style=3D"font-weight:bold;">To:</span></b> "Fraser, Alex " &l=
t;alex_fraser1984{=3D}yahoo.com&gt; <br> <b><span style=3D"font-weight:bold=
;">Sent:</span></b> Friday, July 27, 2012 8:42 PM<br> <b><span style=3D"fon=
t-weight:bold;">Subject:</span></b> CCL: I 0 aug-cc-pVDZ-pp for iodo-compou=
nds<br> </font> </div> <br>=0A<div id=3D"yiv778384029"><span style=3D"font-=
family:Verdana;"><span style=3D"font-size:12px;">Alex, there shoud only be =
one pair of numbers before the atom line, as:<br> =0A<br> =0A<br> =0ANot:<b=
r> =0A<pre style=3D"white-space:pre-wrap;word-wrap:break-word;font-size:11;=
"> =0A0 1 0 1 0 1 =0A C                    4.59600000    5.75300000    6.01=
400000 1 =0A H                    4.73300000    6.21900000    5.22200000 1 =
=0A C                    5.35100000    6.08500000    7.12400000 1 =0A=0A=0A=
But: =0A=0A<b>0 1 </b> =0A C                    4.59600000    5.75300000   =
 6.01400000 1 =0A H                    4.73300000    6.21900000    5.222000=
00 1 =0A C                    5.35100000    6.08500000    7.12400000 1 =0A<=
/pre> =0A<br> =0APlease send the end of the Log file.<br> =0A<br> =0A<br> =
=0ASergio<br> =0A<br> =0A<div style=3D"margin:0px;padding:0px;"> =0A=09&nbs=
p;</div> =0A<blockquote style=3D"border-left:1px solid #CCC;padding-left:5p=
x;margin-left:5px;margin-bottom:0px;margin-top:0px;margin-right:0px;" type=
=3D"cite"> =0A=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span sty=
le=3D"font-family:Verdana;"><span style=3D"font-size:12px;">----- Original =
Message -----</span></span></div> =0A=09<div style=3D"margin:0px;padding:0p=
x;"> =0A=09=09<span style=3D"font-family:Verdana;"><span style=3D"font-size=
:12px;">From: Alex Fraser alex_fraser1984]-[<a rel=3D"nofollow" target=3D"_=
blank" href=3D"http://yahoo.com/">yahoo.com</a></span></span></div> =0A=09<=
div style=3D"margin:0px;padding:0px;"> =0A=09=09<span style=3D"font-family:=
Verdana;"><span style=3D"font-size:12px;">Sent: 07/27/12 03:21 PM</span></s=
pan></div> =0A=09<div style=3D"margin:0px;padding:0px;"> =0A=09=09<span sty=
le=3D"font-family:Verdana;"><span style=3D"font-size:12px;">To: Manzetti, S=
ergio </span></span></div> =0A=09<div style=3D"margin:0px;padding:0px;"> =
=0A=09=09<span style=3D"font-family:Verdana;"><span style=3D"font-size:12px=
;">Subject: CCL: I 0 aug-cc-pVDZ-pp for iodo-compounds</span></span></div> =
=0A=09<br> =0A=09<div> =0A=09=09<div> =0A=09=09=09<pre style=3D"white-space=
:pre-wrap;word-wrap:break-word;font-size:11;"> =0ASent to CCL by: "Alex  Fr=
aser" [alex_fraser1984*yahoo.com] =0ADear All =0AI am new in computational =
chemistry. I would like to run MP2 calculation on some iodinated organic co=
mpounds. I went through literature and found aug-cc-pVDZ-PP basis set best =
for iodine, whereas for the rest of the atoms in organic compounds(aug-cc-p=
VDZ was applied). the following job file was created but it does not work. =
ANY HELP will be much appreciated. =0A=0A%chk=3Da.chk =0A#P MP2/genecp pseu=
do=3Dread  Counterpoise=3D2 scf=3Dtight Int=3Dgrid=3Dultrafine =0A=0A=0A0 1=
 0 1 0 1 =0A C                    4.59600000    5.75300000    6.01400000 1 =
=0A H                    4.73300000    6.21900000    5.22200000 1 =0A C    =
                5.35100000    6.08500000    7.12400000 1 =0A H             =
       5.94900000    6.79500000    7.06600000 1 =0A C                    4.=
35500000    4.41900000    8.31000000 1 =0A H                    4.27200000 =
   3.90800000    9.08400000 1 =0A C                    3.54800000    4.1250=
0000    7.22000000 1 =0A C                    2.53100000    3.02400000    7=
.31200000 1 =0A C                    0.87500000    1.85000000    5.88300000=
 1 =0A C                    0.24000000    1.83700000    4.64000000 1 =0A C =
                  -0.70200000    0.86700000    4.33000000 1 =0A H          =
         -1.09600000    0.85800000    3.48800000 1 =0A C                   =
-1.06000000   -0.08100000    5.25700000 1 =0A H                   -1.705000=
00   -0.71800000    5.05100000 1 =0A C                   -0.44800000   -0.0=
8000000    6.50700000 1 =0A H                   -0.68900000   -0.72000000  =
  7.13800000 1 =0A C                    0.51600000    0.86700000    6.82100=
000 1 =0A H                    0.92700000    0.85000000    7.65600000 1 =0A=
 N                    3.66500000    4.77500000    6.04200000 1 =0A N       =
             5.24900000    5.41500000    8.28400000 1 =0A N                =
    1.85500000    2.80400000    6.17800000 1 =0A H                    2.055=
00000    3.33100000    5.52900000 1 =0A O                    2.37800000    =
2.42400000    8.36200000 1 =0A I                    0.69900000    3.2370000=
0    3.13000000 1 =0A C                    3.03100000    0.98500000   -2.37=
400000 2  =0A H                    3.16800000    0.51900000   -3.16600000 2=
 =0A C                    3.78600000    0.65400000   -1.26300000 2 =0A H   =
                 4.38400000   -0.05700000   -1.32200000 2 =0A C            =
        2.79000000    2.31900000   -0.07700000 2 =0A H                    2=
.70700000    2.83000000    0.69600000 2 =0A C                    1.98300000=
    2.61300000   -1.16800000 2 =0A C                    0.96600000    3.714=
00000   -1.07500000 2 =0A C                   -0.69000000    4.88800000   -=
2.50500000 2 =0A C                   -1.32500000    4.90100000   -3.7480000=
0 2  =0A C                   -2.26700000    5.87200000   -4.05800000 2 =0A =
H                   -2.66100000    5.88000000   -4.90000000 2 =0A C        =
           -2.62500000    6.81900000   -3.13000000 2 =0A H                 =
  -3.27000000    7.45600000   -3.33700000 2 =0A C                   -2.0130=
0000    6.81800000   -1.88100000 2 =0A H                   -2.25400000    7=
.45800000   -1.25000000 2 =0A C                   -1.04900000    5.87200000=
   -1.56700000 2 =0A H                   -0.63800000    5.88800000   -0.731=
00000 2 =0A N                    2.10000000    1.96300000   -2.34500000 2 =
=0A N                    3.68400000    1.32300000   -0.10400000 2 =0A N    =
                0.29000000    3.93400000   -2.20900000 2 =0A H             =
       0.49000000    3.40700000   -2.85900000 2 =0A O                    0.=
81300000    4.31400000   -0.02500000 2 =0A I                   -0.86600000 =
   3.50200000   -5.25800000 2 =0A=0AO N C H 0 =0Aaug-cc-pVDZ =0A**** =0AI 0=
 =0Aaug-cc-pVDZ-pp =0A**** =0AI 0 =0Aaug-cc-pVDZ-pp =0A**** =0A=0A=0AI     =
0 =0AS   6   1.00 =0A      2.449790E+03           4.190000E-04     =0A     =
 3.598080E+02           2.240000E-03     =0A      1.440580E+01           3.=
972230E-01     =0A      9.076320E+00          -9.322490E-01     =0A      2.=
088100E+00           9.371380E-01     =0A      1.034980E+00           3.920=
860E-01     =0AS   6   1.00 =0A      2.449790E+03           1.750000E-04   =
  =0A      3.598080E+02           1.057000E-03     =0A      1.440580E+01   =
        1.690000E-01     =0A      9.076320E+00          -4.217930E-01     =
=0A      2.088100E+00           6.388640E-01     =0A      1.034980E+00     =
      3.201150E-01     =0AS   1   1.00 =0A      3.162840E-01           1.00=
00000        =0AS   1   1.00 =0A      1.217190E-01           1.0000000     =
   =0AS   1   1.00 =0A      4.200000E-02           1.0000000        =0AP   =
5   1.00 =0A      1.953010E+01           5.893400E-02     =0A      1.108820=
E+01          -2.309300E-01     =0A      2.715630E+00           6.648010E-0=
1     =0A      1.204300E+00           4.506730E-01     =0A      3.399450E-0=
1           2.898000E-02     =0AP   5   1.00 =0A      1.953010E+01         =
 -1.883600E-02     =0A      1.108820E+01           8.000600E-02     =0A    =
  2.715630E+00          -3.066520E-01     =0A      1.204300E+00          -1=
.475940E-01     =0A      3.399450E-01           6.075060E-01     =0AP   1  =
 1.00 =0A      1.108810E-01           1.0000000        =0AP   1   1.00 =0A =
     3.380000E-02           1.0000000        =0AD   5   1.00 =0A      4.547=
650E+01           4.266000E-03     =0A      1.319280E+01          -1.362500=
E-02     =0A      4.227410E+00           3.097560E-01     =0A      1.942800=
E+00           5.097720E-01     =0A      8.397710E-01           2.974610E-0=
1     =0AD   1   1.00 =0A      3.000000E-01           1.0000000        =0AD=
   1   1.00 =0A      1.191000E-01           1.0000000        =0A**** =0A=0A=
=0AI     0 =0AI-ECP     4     28 =0Ag-ul potential =0A  1 =0A2      1.00000=
000             0.00000000       =0As-ul potential =0A  3 =0A2     40.03337=
600            49.98964900       =0A2     17.30057600           281.0065560=
0       =0A2      8.85172000            61.41673900       =0Ap-ul potential=
 =0A  4 =0A2     15.72014100            67.41623900       =0A2     15.20822=
200           134.80769600       =0A2      8.29418600            14.5665480=
0       =0A2      7.75394900            28.96842200       =0Ad-ul potential=
 =0A  4 =0A2     13.81775100            35.53875600       =0A2     13.58780=
500            53.33975900       =0A2      6.94763000             9.7164660=
0       =0A2      6.96009900            14.97750000       =0Af-ul potential=
 =0A  4 =0A2     18.52295000           -20.17661800       =0A2     18.25103=
500           -26.08807700       =0A2      7.55790100            -0.2204340=
0       =0A2      7.59740400            -0.22164600 =0A=0A=0A=0A-=3D This i=
s automatically added to each message by the mailing script =3D-        =0A=
=0A=0A=0A=0A</pre> =0A=09=09</div> =0A=09</div> =0A</blockquote> =0A<div st=
yle=3D"margin:0px;padding:0px;"> =0A=09&nbsp;</div> =0A<br> =0A<br> =0A<br>=
 =0A<span id=3D"yiv778384029editor_signature"><span style=3D"font-family:Ve=
rdana;font-size:12px;">Sergio&nbsp;Manzetti&nbsp;(M.Sc.&nbsp;Eng.)<br> =0AR=
esearch&nbsp;Scientist<br> =0AFJORDFORSK<br> =0A6896&nbsp;Fresvik<br> =0ANo=
rway<br> =0ATel:&nbsp;+47&nbsp;484&nbsp;20&nbsp;096<br> =0Awww.fjordforsk.n=
o</span></span></span></span>=0A</div><br><br> </div> </div>  </div></div><=
/div><br><br> </div> </div>  </div></body></html>
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