From owner-chemistry@ccl.net Sat Aug 15 10:47:01 2015
From: "Mohan maruthi sena maruthi.sena---gmail.com" <owner-chemistry ~ server.ccl.net>
To: CCL
Subject: CCL:G: Frequency calculation in gaussian09
Message-Id: <-51583-150815031740-13703-TZmT22QXHIyAje9+LprUGw ~ server.ccl.net>
X-Original-From: Mohan maruthi sena <maruthi.sena _ gmail.com>
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Date: Sat, 15 Aug 2015 12:46:56 +0530
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Sent to CCL by: Mohan maruthi sena [maruthi.sena .. gmail.com]
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Hi all,
           I have clustur of aluminium-silicon + co2 atoms[120 atoms]. I
want gaussian to just calculate  frequency of CO2 leaving the rest. Is this
possible in gaussian09?

or

Is there any crude procedure to calculate frequency faster ?




Thanks & Regards,
Mohan

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<div dir=3D"ltr"><div><div><div><div><div>Hi all,<br></div>=C2=A0=C2=A0=C2=
=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0=C2=A0 I have clustur of aluminium-s=
ilicon + co2 atoms[120 atoms]. I want gaussian to just calculate=C2=A0 freq=
uency of CO2 leaving the rest. Is this possible in gaussian09?<br><br></div=
>or <br><br></div>Is there any crude procedure to calculate frequency faste=
r ?<br><br><br><br><br></div>Thanks &amp; Regards,<br></div>Mohan<br></div>

--94eb2c07e3bc856367051d545a17--


From owner-chemistry@ccl.net Sat Aug 15 12:48:00 2015
From: "Mallika Khare mkhare__mtu.edu" <owner-chemistry::server.ccl.net>
To: CCL
Subject: CCL:G: Error in termination for a transition state of large organic molecule
Message-Id: <-51584-150815123652-16843-8j6f3AxPC058lGFmHNEYEQ::server.ccl.net>
X-Original-From: Mallika Khare <mkhare::mtu.edu>
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Date: Sat, 15 Aug 2015 12:36:06 -0400
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Sent to CCL by: Mallika Khare [mkhare{=}mtu.edu]
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Hello Igors

As per your guidance, I tried increasing the optimization cycles,used
CalcFC and also used SCF=3DXQC. But, everytime I am getting the same result
(Error in Termination). The output is ending after the rotational constant
calculation.

I would be very thankful to you, if you could look at my input
output(attached below)and guide me what can be done.

Many Thanks and Regards
Mallika Khare

Here's my input and output:
*Input:*
%nprocshared=3D12
%mem=3D30GB
%OldChk=3Dfile_name.chk
%Chk=3Dfile_name.chk
#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq
oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
geom=3Dconnectivity

Reacrtant

-3 2 0 2 0 2 0 2 0 2 0 2


Output

 90          1           0        5.940783    1.161302   -1.505445
     91          1           0        4.214536    1.555958    0.749945
     92          8           0       -7.269357   -0.588603   -0.813879
     93          1           0       -7.352913   -1.345087   -0.172271
 ---------------------------------------------------------------------
 Rotational constants (GHZ):      0.0701555      0.0201527      0.0192135
 Leave Link  202 at Sat Aug 15 06:39:14 2015, MaxMem=3D  4026531840 cpu:
    0.1
 (Enter /share/apps/gaussian/D01/g09/l9999.exe)


 A people that values its privileges above its principles soon loses both.
 -- Dwight D. Eisenhower
 Error termination request processed by link 9999.
 Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at
Sat Aug 15 06:39:14 2015.
 Job cpu time:       1 days 13 hours 27 minutes 31.6 seconds.
 File lengths (MBytes):  RWF=3D   4865 Int=3D      0 D2E=3D      0 Chk=3D  =
   70
Scr=3D      2
Error: segmentation violation
   rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
   rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690
   rsi 000000000000000b, rdi 000000000001fa18, r8  00002aaaaaaaf620
   r9  0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206
   r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
   r15 00000000000003e6


On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <
owner-chemistry|,|ccl.net> wrote:

> Hello Igors Mihailovs
>
> Thank you very much for your quick response.
>
> My output didn't terminate at all as per the input I provided. The
> geometry optimization does not converge as per the output I received. I
> didn't attach the output because it is really long but, I can show the la=
st
> RMS Force and Displacement values. They are as follows:
>
> Item                                 Value
>  Threshold                          Converged?
>  Maximum Force            0.030490                   0.000450
>                               NO
>  RMS     Force                0.004366                      0.000300
>                                         NO
>  Maximum Displacement     0.372605             0.001800
>                    NO
>  RMS     Displacement     0.068999                  0.001200
>                           NO
>  Predicted change in Energy=3D-6.415468D-03
>
> I am really thankful to you for the information you provided and will try
> to implement these techniques you told me in your previous email.
>
> Many Thanks and Regards
>
> Mallika Khare
>
>
>
>
>
> On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailovs igors.mihailovs0-$-
> gmail.com <owner-chemistry:_:ccl.net> wrote:
>
>> Dear Mallika,
>>
>> At which exactly part of calculation does it terminate? From Your output
>> (which is just some last lines in file) nobody is able to determine whet=
her
>> this is SCF convergence failure or Geometry optimization failure, or
>> something else...
>>
>> If it is geometry optimization that does not converge, You can probably
>> increase MaxCycle of it, too, not just for SCF:
>> Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (and better), Opt=3DCalcFC =
might
>> have helped =E2=80=93 as You are requesting frequency calculation after =
the Opt, I
>> assume You have resources for it. To use it, determine the step where Yo=
ur
>> calculation was most close to convergence, e. g. by using this command
>> (stolen from "Exploring Chemistry with Electronic Structure Methods" by
>> Foresman and Frisch):
>>
>> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-output-file |
>> grep -v '\\\\'
>>
>> and choosing the step with the least values; then adding to Your next
>> input file keyword Geom=3D(Check,Step=3DN) where N is number of the best=
 step.
>> And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC).
>>
>> It is also quite convenient to use XQC or YQC instead of QC nowadays: XQ=
C
>> is using quadratic algorithm only if regular SCF does not converge, wher=
eas
>> YQC is doing steepest descent following by regular SCF and only if the l=
ast
>> fails does QC (however, YQC does not work in all cases, see, e. g.
>> http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001). Sometimes
>> SCF=3DFermi helps, too. See
>> http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html for
>> further options.
>>
>> With best wishes,
>> Igors Mihailovs (engineer)
>> Institute of Solid State Physics
>> University of Latvia
>>
>>
>> 2015-08-13 19:19 GMT+03:00 Mallika Khare mkhare__mtu.edu <
>> owner-chemistry]^[ccl.net>:
>>
>>>
>>> Sent to CCL by: "Mallika  Khare" [mkhare- -mtu.edu]
>>> Hello
>>> I am struggling hard to get my job terminated. But, at this point I
>>> couldn't figure out the reason for this error stated below. I checked b=
y
>>> increasing the maxcycle of SCF,increasing the memory and also checked m=
y
>>> checkpoint file but even then it is not optimized.(Using Geom=3DAllChec=
k
>>> also makes no difference)
>>> I would be very thankful if anyone can help me with this problem.
>>> Thanks and Regards
>>> Malllika Khare
>>> mkhare[A]mtu.edu
>>>
>>> Input
>>> %nprocshared=3D12
>>> %mem=3D30GB
>>> %OldChk=3Dfilename.chk
>>> %Chk=3Dfilename.chk
>>> #p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
>>> scf=3D(qc,tight,maxcycle=3D6500)
>>> geom=3Dconnectivity
>>>
>>> Output
>>> Error termination request processed by link 9999.
>>>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe =
at
>>> Wed Aug 12 09:49:37 2015.
>>>  Job cpu time:       3 days  5 hours 47 minutes  0.4 seconds.
>>>  File lengths (MBytes):  RWF=3D    150 Int=3D      0 D2E=3D      0 Chk=
=3D     70
>>> Scr=3D      2
>>> Error: segmentation violation
>>>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>>>    rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6e0
>>>    rsi 000000000000000b, rdi 000000000002a8ac, r8  00002aaaaaaaf620
>>>    r9  0000000000000000, r10 00007fffffff9ef0, r11 0000000000000202
>>>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa728
>>>    r15 00000000000003e6
>>>   --- traceback not available
>>>
>>>
>>>
>>> -=3D This is automatically added to each message by the mailing script =
=3D-
>>> E-mail to subscribers: CHEMISTRY]^[ccl.net or use:>>>
>>> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use>>>
>>>
>>>
>>
>

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<div dir=3D"ltr">Hello Igors<div><br></div><div>As per your guidance, I tri=
ed increasing the optimization cycles,used CalcFC and also used SCF=3DXQC. =
But, everytime I am getting the same result (Error in Termination). The out=
put is ending after the rotational constant calculation.</div><div><br></di=
v><div>I would be very thankful to you, if you could look at my input outpu=
t(attached below)and guide me what can be done.</div><div><br></div><div>Ma=
ny Thanks and Regards</div><div>Mallika Khare</div><div><br></div><div>Here=
&#39;s my input and output:</div><div><u>Input:</u></div><div><div>%nprocsh=
ared=3D12</div><div>%mem=3D30GB</div><div>%OldChk=3Dfile_name.chk</div><div=
>%Chk=3Dfile_name.chk</div><div>#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,=
CalcFC) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcy=
cle=3D4092)</div><div>geom=3Dconnectivity</div><div><br></div><div>Reacrtan=
t</div><div><br></div><div>-3 2 0 2 0 2 0 2 0 2 0 2</div><div><br></div><di=
v style=3D"text-decoration:underline"><br></div><div style=3D"text-decorati=
on:underline">Output</div></div><div><br></div><div><div>=C2=A090 =C2=A0 =
=C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =
=C2=A0 =C2=A0 =C2=A05.940783 =C2=A0 =C2=A01.161302 =C2=A0 -1.505445</div><d=
iv>=C2=A0 =C2=A0 =C2=A091 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0=
 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2=A04.214536 =C2=A0 =C2=A01.=
555958 =C2=A0 =C2=A00.749945</div><div>=C2=A0 =C2=A0 =C2=A092 =C2=A0 =C2=A0=
 =C2=A0 =C2=A0 =C2=A08 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =
=C2=A0 -7.269357 =C2=A0 -0.588603 =C2=A0 -0.813879</div><div>=C2=A0 =C2=A0 =
=C2=A093 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 0 =C2=A0 =C2=A0 =C2=A0 -7.352913 =C2=A0 -1.345087 =C2=A0 -0.172271</=
div><div>=C2=A0------------------------------------------------------------=
---------</div><div>=C2=A0Rotational constants (GHZ): =C2=A0 =C2=A0 =C2=A00=
.0701555 =C2=A0 =C2=A0 =C2=A00.0201527 =C2=A0 =C2=A0 =C2=A00.0192135</div><=
div>=C2=A0Leave Link =C2=A0202 at Sat Aug 15 06:39:14 2015, MaxMem=3D =C2=
=A04026531840 cpu: =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.1</div><div>=C2=A0(Enter /=
share/apps/gaussian/D01/g09/l9999.exe)</div><div><br></div><div><br></div><=
div>=C2=A0A people that values its privileges above its principles soon los=
es both.</div><div>=C2=A0-- Dwight D. Eisenhower</div><div>=C2=A0Error term=
ination request processed by link 9999.</div><div>=C2=A0Error termination v=
ia Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at Sat Aug 15 06:39:14 2=
015.</div><div>=C2=A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 1 days 13 hours 27 =
minutes 31.6 seconds.</div><div>=C2=A0File lengths (MBytes): =C2=A0RWF=3D =
=C2=A0 4865 Int=3D =C2=A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=
=3D =C2=A0 =C2=A0 70 Scr=3D =C2=A0 =C2=A0 =C2=A02</div><div>Error: segmenta=
tion violation</div><div>=C2=A0 =C2=A0rax 0000000000000000, rbx fffffffffff=
fffff, rcx ffffffffffffffff</div><div>=C2=A0 =C2=A0rdx 000000000001fa18, rs=
p 00007fffffffa118, rbp 00007fffffffa690</div><div>=C2=A0 =C2=A0rsi 0000000=
00000000b, rdi 000000000001fa18, r8 =C2=A000002aaaaaaaf620</div><div>=C2=A0=
 =C2=A0r9 =C2=A00000000000000000, r10 00007fffffff9ea0, r11 000000000000020=
6</div><div>=C2=A0 =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00=
007fffffffa6d8</div><div>=C2=A0 =C2=A0r15 00000000000003e6</div></div><div>=
<br></div></div><div class=3D"gmail_extra"><br><div class=3D"gmail_quote">O=
n Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.<a href=3D"http://mt=
u.edu">mtu.edu</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry|,|=
ccl.net" target=3D"_blank">owner-chemistry|,|ccl.net</a>&gt;</span> wrote:<br=
><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1=
px #ccc solid;padding-left:1ex"><span class=3D"im HOEnZb"><div dir=3D"ltr">=
Hello Igors Mihailovs<div><br></div><div>Thank you very much for your quick=
 response.</div><div><br></div><div>My output didn&#39;t terminate at all a=
s per the input I provided. The geometry optimization does not converge as =
per the output I received. I didn&#39;t attach the output because it is rea=
lly long but, I can show the last RMS Force and Displacement values. They a=
re as follows:</div><div><br></div><div><div>Item =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 Value =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=
 =C2=A0 =C2=A0 =C2=A0 =C2=A0Threshold =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0Converged?</div><div=
>=C2=A0Maximum Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.030490 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.000450 =C2=A0=
 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0=
</div><div>=C2=A0RMS =C2=A0 =C2=A0 Force =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=
 =C2=A0 =C2=A0 =C2=A00.004366 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.000300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=C2=A0</div><div>=C2=
=A0Maximum Displacement =C2=A0 =C2=A0 0.372605 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 0.001800 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0NO=C2=A0</div><div>=C2=A0RMS =C2=A0 =C2=A0 Displacement =C2=A0 =C2=A0=
 0.068999 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0=
01200 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0=
 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 NO=
=C2=A0</div><div>=C2=A0Predicted change in Energy=3D-6.415468D-03</div><div=
>=C2=A0</div><div>I am really thankful to you for the information you provi=
ded and will try to implement these techniques you told me in your previous=
 email.</div></div><div><br></div><div>Many Thanks and Regards</div><div><b=
r></div><div>Mallika Khare</div><div><br></div><div><br></div><div><br></di=
v><div><br></div></div></span><div class=3D"HOEnZb"><div class=3D"h5"><div =
class=3D"gmail_extra"><br><div class=3D"gmail_quote">On Thu, Aug 13, 2015 a=
t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-<a href=3D"http://gmail.com" =
target=3D"_blank">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:own=
er-chemistry:_:ccl.net" target=3D"_blank">owner-chemistry:_:ccl.net</a>&gt;=
</span> wrote:<br><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .=
8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr"><div><div=
><div>Dear Mallika,<br><br></div>At which exactly part of calculation does =
it terminate? From Your output (which is just some last lines in file) nobo=
dy is able to determine whether this is SCF convergence failure or Geometry=
 optimization failure, or something else...<br><br></div>If it is geometry =
optimization that does not converge, You can probably increase MaxCycle of =
it, too, not just for SCF: Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (an=
d better), Opt=3DCalcFC might have helped =E2=80=93 as You are requesting f=
requency calculation after the Opt, I assume You have resources for it. To =
use it, determine the step where Your calculation was most close to converg=
ence, e. g. by using this command (stolen from &quot;Exploring Chemistry wi=
th Electronic Structure Methods&quot; by Foresman and Frisch):<br><br></div=
><div>egrep &#39;out of|SCF Don|Converged| NO | YES | exceeded&#39; your-ou=
tput-file | grep -v &#39;\\\\&#39;<br><br></div><div>and choosing the step =
with the least values; then adding to Your next input file keyword Geom=3D(=
Check,Step=3DN) where N is number of the best step. And Opt=3D(QST3,NoEigen=
Test,MaxCyc=3D2048,CalcFC).</div><div><br>It is also quite convenient to us=
e XQC or YQC instead of QC nowadays: XQC is using quadratic algorithm only =
if regular SCF does not converge, whereas YQC is doing steepest descent fol=
lowing by regular SCF and only if the last fails does QC (however, YQC does=
 not work in all cases, see, e. g. <a href=3D"http://ccl.net/cgi-bin/ccl/me=
ssage-new?2015+05+30+001" target=3D"_blank">http://ccl.net/cgi-bin/ccl/mess=
age-new?2015+05+30+001</a>). Sometimes SCF=3DFermi helps, too. See <a href=
=3D"http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html" targ=
et=3D"_blank">http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.=
html</a> for further options.<br></div><br><div class=3D"gmail_extra">With =
best wishes,<br><div><div><div dir=3D"ltr"><div><div dir=3D"ltr"><div>Igors=
 Mihailovs (engineer)<br></div><div>Institute of Solid State Physics<br></d=
iv><div>University of Latvia<br></div><div><br></div></div></div></div></di=
v></div>
<br><div class=3D"gmail_quote"><div><div>2015-08-13 19:19 GMT+03:00 Mallika=
 Khare <a href=3D"http://mkhare__mtu.edu" target=3D"_blank">mkhare__mtu.edu=
</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry]%5E[ccl.net" t=
arget=3D"_blank">owner-chemistry]^[ccl.net</a>&gt;</span>:<br></div></div><=
blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px=
 #ccc solid;padding-left:1ex"><div><div><br>
Sent to CCL by: &quot;Mallika=C2=A0 Khare&quot; [mkhare- -<a href=3D"http:/=
/mtu.edu" rel=3D"noreferrer" target=3D"_blank">mtu.edu</a>]<br>
Hello<br>
I am struggling hard to get my job terminated. But, at this point I<br>
couldn&#39;t figure out the reason for this error stated below. I checked b=
y<br>
increasing the maxcycle of SCF,increasing the memory and also checked my<br=
>
checkpoint file but even then it is not optimized.(Using Geom=3DAllCheck<br=
>
also makes no difference)<br>
I would be very thankful if anyone can help me with this problem.<br>
Thanks and Regards<br>
Malllika Khare<br>
mkhare[A]<a href=3D"http://mtu.edu" rel=3D"noreferrer" target=3D"_blank">mt=
u.edu</a><br>
<br>
Input<br>
%nprocshared=3D12<br>
%mem=3D30GB<br>
%OldChk=3Dfilename.chk<br>
%Chk=3Dfilename.chk<br>
#p opt=3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)<br>
scf=3D(qc,tight,maxcycle=3D6500)<br>
geom=3Dconnectivity<br>
<br>
Output<br>
Error termination request processed by link 9999.<br>
=C2=A0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe=
 at<br>
Wed Aug 12 09:49:37 2015.<br>
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A03 days=C2=A0 5 hours 47 minut=
es=C2=A0 0.4 seconds.<br>
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 150 Int=3D=C2=A0 =C2=
=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A070<br>
Scr=3D=C2=A0 =C2=A0 =C2=A0 2<br>
Error: segmentation violation<br>
=C2=A0 =C2=A0rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffff=
ff<br>
=C2=A0 =C2=A0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6=
e0<br>
=C2=A0 =C2=A0rsi 000000000000000b, rdi 000000000002a8ac, r8=C2=A0 00002aaaa=
aaaf620<br>
=C2=A0 =C2=A0r9=C2=A0 0000000000000000, r10 00007fffffff9ef0, r11 000000000=
0000202<br>
=C2=A0 =C2=A0r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa7=
28<br>
=C2=A0 =C2=A0r15 00000000000003e6<br>
=C2=A0 --- traceback not available<br>
<br>
<br>
<br>
-=3D This is automatically added to each message by the mailing script =3D-=
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--047d7ba978243c7bf8051d5c2ac5--


From owner-chemistry@ccl.net Sat Aug 15 14:49:01 2015
From: "Dr. Daniel Glossman-Mitnik dglossman++gmail.com" <owner-chemistry .. server.ccl.net>
To: CCL
Subject: CCL:G: Error in termination for a transition state of large organic molecule
Message-Id: <-51585-150815144728-14340-Smh/hLSx4idhQLvyMrxJhA .. server.ccl.net>
X-Original-From: "Dr. Daniel Glossman-Mitnik" <dglossman::gmail.com>
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Date: Sat, 15 Aug 2015 12:46:47 -0600
Mime-Version: 1.0 (1.0)


Sent to CCL by: "Dr. Daniel Glossman-Mitnik" [dglossman|*|gmail.com]

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Hi,

First, in your Input, Which is the idea of using %OldChk and %Chk ? Moreover=
, you are using the same name for the .chk . If you are starting from a prev=
ious Chk, then in your Input route, it must be Geom=3DCheck and not Geom=3DC=
onnectivity.

Second, if you are including the geometry of your system within the Input, t=
he you do not need %OldChk. In this case, Geom=3DConnectivity is OK, but you=
 must be sure that you have included the connectivity numbers in your Input.=


Third, please check that you have asigned the corresponding Low, Medium and H=
igh levels to every atom in your Input.

If you will, please send me the complete GJF Input file, and I can check whi=
ch could be your problem.

Best regards,

Daniel=20

****************************************************************************=
*****
Dr. Daniel Glossman-Mitnik
Laboratorio Virtual NANOCOSMOS - CIMAV
Departamento de Medio Ambiente y Energ=C3=ADa
Miguel de Cervantes 120 - Complejo Industrial Chihuahua
Chihuahua, Chih 31136 - M=C3=A9xico
Tel=C3=A9fono: +52 614 4391151	Lab: +52 614 4394805
Secretar=C3=ADa: +52 614 4391170	FAX: +52 614 4394884
Correo electr=C3=B3nico:  daniel.glossman:+:cimav.edu.mx
                                 dglossman:+:gmail.com
P=C3=A1gina WEB: http://www.cimav.edu.mx/cv/daniel.glossman
****************************************************************************=
******


> El 15/08/2015, a las 10:36, Mallika Khare mkhare__mtu.edu <owner-chemistry=
:+:ccl.net> escribi=C3=B3:
>=20
> Hello Igors
>=20
> As per your guidance, I tried increasing the optimization cycles,used Calc=
FC and also used SCF=3DXQC. But, everytime I am getting the same result (Err=
or in Termination). The output is ending after the rotational constant calcu=
lation.
>=20
> I would be very thankful to you, if you could look at my input output(atta=
ched below)and guide me what can be done.
>=20
> Many Thanks and Regards
> Mallika Khare
>=20
> Here's my input and output:
> Input:
> %nprocshared=3D12
> %mem=3D30GB
> %OldChk=3Dfile_name.chk
> %Chk=3Dfile_name.chk
> #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq oniom(b3lyp/3-21+g=
*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
> geom=3Dconnectivity
>=20
> Reacrtant
>=20
> -3 2 0 2 0 2 0 2 0 2 0 2
>=20
>=20
> Output
>=20
>  90          1           0        5.940783    1.161302   -1.505445
>      91          1           0        4.214536    1.555958    0.749945
>      92          8           0       -7.269357   -0.588603   -0.813879
>      93          1           0       -7.352913   -1.345087   -0.172271
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      0.0701555      0.0201527      0.0192135
>  Leave Link  202 at Sat Aug 15 06:39:14 2015, MaxMem=3D  4026531840 cpu:  =
       0.1
>  (Enter /share/apps/gaussian/D01/g09/l9999.exe)
>=20
>=20
>  A people that values its privileges above its principles soon loses both.=

>  -- Dwight D. Eisenhower
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at S=
at Aug 15 06:39:14 2015.
>  Job cpu time:       1 days 13 hours 27 minutes 31.6 seconds.
>  File lengths (MBytes):  RWF=3D   4865 Int=3D      0 D2E=3D      0 Chk=3D =
    70 Scr=3D      2
> Error: segmentation violation
>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>    rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690
>    rsi 000000000000000b, rdi 000000000001fa18, r8  00002aaaaaaaf620
>    r9  0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206
>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
>    r15 00000000000003e6
>=20
>=20
> On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <owner-che=
mistry!=3D!ccl.net> wrote:
> =3D Hello Igors Mihailovs
>=20
> Thank you very much for your quick=3D response.
>=20
> My output didn't terminate at all a=3D s per the input I provided. The geo=
metry optimization does not converge as =3D per the output I received. I did=
n't attach the output because it is rea=3D lly long but, I can show the last=
 RMS Force and Displacement values. They a=3D re as follows:
>=20
> Item =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0Converged?
> =3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA00.030490 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0.000450 =3DC2=3DA0=3D =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3DC2=3DA0=3D=

> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 NO=3DC2=3DA0
> =3DC2=3D =3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0NO=3DC2=3DA0
> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displacement =3DC2=3DA0 =3DC2=3DA0=3D 0=
.068999 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA00.0=3D 01200 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3D =3DC2=3DA0
> =3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03
> =3DC2=3DA0
> I am really thankful to you for the information you provi=3D ded and will t=
ry to implement these techniques you told me in your previous=3D email.
>=20
> Many Thanks and Regards
> Mallika Khare
>=20
>=20
>=20
>=20
>=20
> On Thu, Aug 13, 2015 a=3D t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-gm=
ail.com <owner-chemistry:_:ccl.net>=3D wrote:
> Dear Mallika,
>=20
> At which exactly part of calculation does =3D it terminate? =46rom Your ou=
tput (which is just some last lines in file) nobo=3D dy is able to determine=
 whether this is SCF convergence failure or Geometry=3D optimization failure=
, or something else...
>=20
> If it is geometry =3D optimization that does not converge, You can probabl=
y increase MaxCycle of =3D it, too, not just for SCF: Opt=3D3D(QST3,NoEigenT=
est,MaxCyc=3D3D2048). Also (an=3D d better), Opt=3D3DCalcFC might have helpe=
d =3DE2=3D80=3D93 as You are requesting f=3D requency calculation after the O=
pt, I assume You have resources for it. To =3D use it, determine the step wh=
ere Your calculation was most close to converg=3D ence, e. g. by using this c=
ommand (stolen from "Exploring Chemistry wi=3D th Electronic Structure Metho=
ds" by Foresman and Frisch):
>=20
> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-ou=3D tput-file=
 | grep -v '\\\\'
>=20
> and choosing the step =3D with the least values; then adding to Your next i=
nput file keyword Geom=3D3D(=3D Check,Step=3D3DN) where N is number of the b=
est step. And Opt=3D3D(QST3,NoEigen=3D Test,MaxCyc=3D3D2048,CalcFC).
>=20
> It is also quite convenient to us=3D e XQC or YQC instead of QC nowadays: X=
QC is using quadratic algorithm only =3D if regular SCF does not converge, w=
hereas YQC is doing steepest descent fol=3D lowing by regular SCF and only i=
f the last fails does QC (however, YQC does=3D not work in all cases, see, e=
. g. http://ccl.net/cgi-bin/ccl/mess=3D age-new?2015+05+30+001). Sometimes S=
CF=3D3DFermi helps, too. See http://www.ccl.net/cca/documents/dyoung/topics-=
orig/converge.=3D html for further options.
>=20
> With =3D best wishes,
> Igors=3D Mihailovs (engineer)
> Institute of Solid State Physics
> University of Latvia
>=20
>=20
> 2015-08-13 19:19 GMT+03:00 Mallika=3D Khare mkhare__mtu.edu=3D <owner-chem=
istry]^[ccl.net>:
> <=3D blockquote class=3D3D"gmail_quote" style=3D3D"margin:0 0 0 .8ex;borde=
r-left:1px=3D #ccc solid;padding-left:1ex">
>=20
> Sent to CCL by: "Mallika=3DC2=3DA0 Khare" [mkhare- -mtu.edu]
> Hello
> I am struggling hard to get my job terminated. But, at this point I
> couldn't figure out the reason for this error stated below. I checked b=3D=
 y
> increasing the maxcycle of SCF,increasing the memory and also checked my c=
heckpoint file but even then it is not optimized.(Using Geom=3D3DAllCheck al=
so makes no difference)
> I would be very thankful if anyone can help me with this problem.
> Thanks and Regards
> Malllika Khare
> mkhare[A]mt=3D u.edu
>=20
> Input
> %nprocshared=3D3D12
> %mem=3D3D30GB
> %OldChk=3D3Dfilename.chk
> %Chk=3D3Dfilename.chk
> #p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
> scf=3D3D(qc,tight,maxcycle=3D3D6500)
> geom=3D3Dconnectivity
>=20
> Output
> Error termination request processed by link 9999.
> =3DC2=3DA0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l999=
9.exe=3D at
> Wed Aug 12 09:49:37 2015.
> =3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=3D=
C2=3DA0 5 hours 47 minut=3D es=3DC2=3DA0 0.4 seconds.
> =3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 1=
50 Int=3D3D=3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 0 Chk=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA070
> Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2
> Error: segmentation violation
> =3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx fffff=
fffffffff=3D ff
> =3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007=
fffffffa6=3D e0
> =3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=3D=
A0 00002aaaa=3D aaaf620
> =3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0, r=
11 000000000=3D 0000202
> =3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14 00007=
fffffffa7=3D 28
> =3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6
> =3DC2=3DA0 --- traceback not available
>=20
>=20
>=20
> -=3D3D This is automatically added to each message by the mailing script =3D=
3D-=3D=20
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>=20
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>=20
>=20
>=20
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<html><head><meta http-equiv=3D"content-type" content=3D"text/html; charset=3D=
utf-8"></head><body dir=3D"auto"><div>Hi,</div><div><br></div><div>First, in=
 your Input, Which is the idea of using %OldChk and %Chk ? Moreover, you are=
 using the same name for the .chk . If you are starting from a previous Chk,=
 then in your Input route, it must be Geom=3DCheck and not Geom=3DConnectivi=
ty.</div><div><br></div><div>Second, if you are including the geometry of yo=
ur system within the Input, the you do not need %OldChk. In this case, Geom=3D=
Connectivity is OK, but you must be sure that you have included the connecti=
vity numbers in your Input.</div><div><br></div><div>Third, please check tha=
t you have asigned the corresponding Low, Medium and High levels to every at=
om in your Input.</div><div><br></div><div>If you will, please send me the c=
omplete GJF Input file, and I can check which could be your problem.</div><d=
iv><br></div><div>Best regards,</div><div><br></div><div>Daniel&nbsp;<br><br=
><div>**********************************************************************=
***********</div>Dr. Daniel Glossman-Mitnik<div>Laboratorio Virtual NANOCOSM=
OS - CIMAV</div><div>Departamento de Medio Ambiente y Energ=C3=ADa</div><div=
>Miguel de Cervantes 120 - Complejo Industrial Chihuahua</div><div>Chihuahua=
, Chih 31136 - M=C3=A9xico</div><div>Tel=C3=A9fono: +52 614 4391151<span cla=
ss=3D"Apple-tab-span" style=3D"white-space:pre">	</span>Lab: +52 614=
 4394805</div><div>Secretar=C3=ADa: +52 614 4391170<span class=3D"Apple-tab-=
span" style=3D"white-space:pre">	</span>FAX: +52 614 4394884</div><d=
iv>Correo electr=C3=B3nico: &nbsp;<a href=3D"mailto:daniel.glossman:+:cimav.ed=
u.mx">daniel.glossman:+:cimav.edu.mx</a></div><div>&nbsp; &nbsp; &nbsp; &nbsp;=
 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp=
; &nbsp; &nbsp;<a href=3D"mailto:dglossman:+:gmail.com">dglossman:+:gmail.com</a=
></div><div>P=C3=A1gina WEB: <a href=3D"http://www.cimav.edu.mx/cv/daniel.gl=
ossman">http://www.cimav.edu.mx/cv/daniel.glossman</a></div><div>***********=
***********************************************************************<br><=
div><br></div></div></div><div><br>El 15/08/2015, a las 10:36, Mallika Khare=
 mkhare__mtu.edu &lt;<a href=3D"mailto:owner-chemistry:+:ccl.net">owner-chemis=
try:+:ccl.net</a>&gt; escribi=C3=B3:<br><br></div><blockquote type=3D"cite"><d=
iv><div dir=3D"ltr">Hello Igors<div><br></div><div>As per your guidance, I t=
ried increasing the optimization cycles,used CalcFC and also used SCF=3DXQC.=
 But, everytime I am getting the same result (Error in Termination). The out=
put is ending after the rotational constant calculation.</div><div><br></div=
><div>I would be very thankful to you, if you could look at my input output(=
attached below)and guide me what can be done.</div><div><br></div><div>Many T=
hanks and Regards</div><div>Mallika Khare</div><div><br></div><div>Here's my=
 input and output:</div><div><u>Input:</u></div><div><div>%nprocshared=3D12<=
/div><div>%mem=3D30GB</div><div>%OldChk=3Dfile_name.chk</div><div>%Chk=3Dfil=
e_name.chk</div><div>#p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq=
 oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)</=
div><div>geom=3Dconnectivity</div><div><br></div><div>Reacrtant</div><div><b=
r></div><div>-3 2 0 2 0 2 0 2 0 2 0 2</div><div><br></div><div style=3D"text=
-decoration:underline"><br></div><div style=3D"text-decoration:underline">Ou=
tput</div></div><div><br></div><div><div>&nbsp;90 &nbsp; &nbsp; &nbsp; &nbsp=
; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; &nbsp;5.=
940783 &nbsp; &nbsp;1.161302 &nbsp; -1.505445</div><div>&nbsp; &nbsp; &nbsp;=
91 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &=
nbsp; &nbsp; &nbsp; &nbsp;4.214536 &nbsp; &nbsp;1.555958 &nbsp; &nbsp;0.7499=
45</div><div>&nbsp; &nbsp; &nbsp;92 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8 &nbs=
p; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; -7.269357 &nbsp; -0.58=
8603 &nbsp; -0.813879</div><div>&nbsp; &nbsp; &nbsp;93 &nbsp; &nbsp; &nbsp; &=
nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; -7.3=
52913 &nbsp; -1.345087 &nbsp; -0.172271</div><div>&nbsp;--------------------=
-------------------------------------------------</div><div>&nbsp;Rotational=
 constants (GHZ): &nbsp; &nbsp; &nbsp;0.0701555 &nbsp; &nbsp; &nbsp;0.020152=
7 &nbsp; &nbsp; &nbsp;0.0192135</div><div>&nbsp;Leave Link &nbsp;202 at Sat A=
ug 15 06:39:14 2015, MaxMem=3D &nbsp;4026531840 cpu: &nbsp; &nbsp; &nbsp; &n=
bsp; 0.1</div><div>&nbsp;(Enter /share/apps/gaussian/D01/g09/l9999.exe)</div=
><div><br></div><div><br></div><div>&nbsp;A people that values its privilege=
s above its principles soon loses both.</div><div>&nbsp;-- Dwight D. Eisenho=
wer</div><div>&nbsp;Error termination request processed by link 9999.</div><=
div>&nbsp;Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.=
exe at Sat Aug 15 06:39:14 2015.</div><div>&nbsp;Job cpu time: &nbsp; &nbsp;=
 &nbsp; 1 days 13 hours 27 minutes 31.6 seconds.</div><div>&nbsp;File length=
s (MBytes): &nbsp;RWF=3D &nbsp; 4865 Int=3D &nbsp; &nbsp; &nbsp;0 D2E=3D &nb=
sp; &nbsp; &nbsp;0 Chk=3D &nbsp; &nbsp; 70 Scr=3D &nbsp; &nbsp; &nbsp;2</div=
><div>Error: segmentation violation</div><div>&nbsp; &nbsp;rax 0000000000000=
000, rbx ffffffffffffffff, rcx ffffffffffffffff</div><div>&nbsp; &nbsp;rdx 0=
00000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690</div><div>&nbsp;=
 &nbsp;rsi 000000000000000b, rdi 000000000001fa18, r8 &nbsp;00002aaaaaaaf620=
</div><div>&nbsp; &nbsp;r9 &nbsp;0000000000000000, r10 00007fffffff9ea0, r11=
 0000000000000206</div><div>&nbsp; &nbsp;r12 0000000000000000, r13 000000000=
0000000, r14 00007fffffffa6d8</div><div>&nbsp; &nbsp;r15 00000000000003e6</d=
iv></div><div><br></div></div><div class=3D"gmail_extra"><br><div class=3D"g=
mail_quote">On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.<a href=3D=
"http://mtu.edu">mtu.edu</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-c=
hemistry!=3D!=3D
ccl.net" target=3D"3D&quot;_blank&quot;">owner-chemistry!=3D!ccl.net</a>&gt;=
</span> wrote:<br=3D><blockquote class=3D"3D&quot;gmail_quote&quot;" style=3D=
"3D&quot;margin:0" 0=3D"" .8ex;border-left:1=3D"px" #ccc=3D"" solid;padding-=
left:1ex"=3D""><span class=3D"3D&quot;im" hoenzb"=3D""><div dir=3D"3D&quot;l=
tr&quot;">=3D
Hello Igors Mihailovs<div><br></div><div>Thank you very much for your quick=3D=

 response.</div><div><br></div><div>My output didn't terminate at all a=3D
s per the input I provided. The geometry optimization does not converge as =3D=

per the output I received. I didn't attach the output because it is rea=3D
lly long but, I can show the last RMS Force and Displacement values. They a=3D=

re as follows:</div><div><br></div><div><div>Item =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0Converged?</div><div=3D>=3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.030490 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 0.000450 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3DC2=3DA0=3D
</div=3D></div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 NO=3DC2=3DA0</div><div>=3DC2=3D
=3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0NO=3DC2=3DA0</div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displac=
ement =3DC2=3DA0 =3DC2=3DA0=3D
 0.068999 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA00.0=3D
01200 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3D
=3DC2=3DA0</div><div>=3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03<=
/div><div=3D>=3DC2=3DA0</div=3D></div><div>I am really thankful to you for t=
he information you provi=3D
ded and will try to implement these techniques you told me in your previous=3D=

 email.</div></span></blockquote></br=3D></div><div><br></div><div>Many Than=
ks and Regards</div><div><b=3D r=3D""></b=3D></div><div>Mallika Khare</div><=
div><br></div><div><br></div><div><br><div><br></div></div><div class=3D"3D&=
quot;HOEnZb&quot;"><div class=3D"3D&quot;h5&quot;"><div =3D=3D"" class=3D"3D=
&quot;gmail_extra&quot;"><br><div class=3D"3D&quot;gmail_quote&quot;">On Thu=
, Aug 13, 2015 a=3D
t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-<a href=3D"3D&quot;http://gmai=
l.com&quot;" =3D=3D"" target=3D"3D&quot;_blank&quot;">gmail.com</a> <span di=
r=3D"3D&quot;ltr&quot;">&lt;<a href=3D"3D&quot;mailto:own=3D" er-chemistry:_=
:ccl.net"=3D"" target=3D"3D&quot;_blank&quot;">owner-chemistry:_:ccl.net</a>=
&gt;=3D
</span> wrote:<br><blockquote class=3D"3D&quot;gmail_quote&quot;" style=3D"3=
D&quot;margin:0" 0=3D"" .=3D"8ex;border-left:1px" #ccc=3D"" solid;padding-le=
ft:1ex"=3D""><div dir=3D"3D&quot;ltr&quot;"><div><div=3D><div>Dear Mallika,<=
br><br></div>At which exactly part of calculation does =3D
it terminate? =46rom Your output (which is just some last lines in file) nob=
o=3D
dy is able to determine whether this is SCF convergence failure or Geometry=3D=

 optimization failure, or something else...<br><br></div=3D></div>If it is g=
eometry =3D
optimization that does not converge, You can probably increase MaxCycle of =3D=

it, too, not just for SCF: Opt=3D3D(QST3,NoEigenTest,MaxCyc=3D3D2048). Also (=
an=3D
d better), Opt=3D3DCalcFC might have helped =3DE2=3D80=3D93 as You are reque=
sting f=3D
requency calculation after the Opt, I assume You have resources for it. To =3D=

use it, determine the step where Your calculation was most close to converg=3D=

ence, e. g. by using this command (stolen from "Exploring Chemistry wi=3D
th Electronic Structure Methods" by Foresman and Frisch):<br><br><div>egrep '=
out of|SCF Don|Converged| NO | YES | exceeded' your-ou=3D
tput-file | grep -v '\\\\'<br><br></div><div>and choosing the step =3D
with the least values; then adding to Your next input file keyword Geom=3D3D=
(=3D
Check,Step=3D3DN) where N is number of the best step. And Opt=3D3D(QST3,NoEi=
gen=3D
Test,MaxCyc=3D3D2048,CalcFC).</div><div><br>It is also quite convenient to u=
s=3D
e XQC or YQC instead of QC nowadays: XQC is using quadratic algorithm only =3D=

if regular SCF does not converge, whereas YQC is doing steepest descent fol=3D=

lowing by regular SCF and only if the last fails does QC (however, YQC does=3D=

 not work in all cases, see, e. g. <a href=3D"3D&quot;http://ccl.net/cgi-bin=
/ccl/me=3D" ssage-new?2015+05+30+001"=3D"" target=3D"3D&quot;_blank&quot;">h=
ttp://ccl.net/cgi-bin/ccl/mess=3D
age-new?2015+05+30+001</a>). Sometimes SCF=3D3DFermi helps, too. See <a href=
=3D"=3D3D&quot;http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.=
html&quot;" targ=3D"et=3D3D&quot;_blank&quot;">http://www.ccl.net/cca/docume=
nts/dyoung/topics-orig/converge.=3D
html</a> for further options.<br></div><br><div class=3D"3D&quot;gmail_extra=
&quot;">With =3D
best wishes,<br><div><div><div dir=3D"3D&quot;ltr&quot;"><div><div dir=3D"3D=
&quot;ltr&quot;"><div>Igors=3D
 Mihailovs (engineer)<br></div><div>Institute of Solid State Physics<br><div=
>University of Latvia<br></div><div><br></div></div></div></div></div>
<br><div class=3D"3D&quot;gmail_quote&quot;"><div><div>2015-08-13 19:19 GMT+=
03:00 Mallika=3D
 Khare <a href=3D"3D&quot;http://mkhare__mtu.edu&quot;" target=3D"3D&quot;_b=
lank&quot;">mkhare__mtu.edu=3D
</a> <span dir=3D"3D&quot;ltr&quot;">&lt;<a href=3D"3D&quot;mailto:owner-che=
mistry]%5E[ccl.net&quot;" t=3D"arget=3D3D&quot;_blank&quot;">owner-chemistry=
]^[ccl.net</a>&gt;</span>:<br></div></div>&lt;=3D
blockquote class=3D3D"gmail_quote" style=3D3D"margin:0 0 0 .8ex;border-left:=
1px=3D
 #ccc solid;padding-left:1ex"&gt;<div><div><br>
Sent to CCL by: "Mallika=3DC2=3DA0 Khare" [mkhare- -<a href=3D"3D&quot;http:=
/=3D" mtu.edu"=3D"" rel=3D"3D&quot;noreferrer&quot;" target=3D"3D&quot;_blan=
k&quot;">mtu.edu</a>]<br>
Hello<br>
I am struggling hard to get my job terminated. But, at this point I<br>
couldn't figure out the reason for this error stated below. I checked b=3D
y<br>
increasing the maxcycle of SCF,increasing the memory and also checked my<br=3D=
>
checkpoint file but even then it is not optimized.(Using Geom=3D3DAllCheck<b=
r=3D>
also makes no difference)<br>
I would be very thankful if anyone can help me with this problem.<br>
Thanks and Regards<br>
Malllika Khare<br>
mkhare[A]<a href=3D"3D&quot;http://mtu.edu&quot;" rel=3D"3D&quot;noreferrer&=
quot;" target=3D"3D&quot;_blank&quot;">mt=3D
u.edu</a><br>
<br>
Input<br>
%nprocshared=3D3D12<br>
%mem=3D3D30GB<br>
%OldChk=3D3Dfilename.chk<br>
%Chk=3D3Dfilename.chk<br>
#p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)<br=
>
scf=3D3D(qc,tight,maxcycle=3D3D6500)<br>
geom=3D3Dconnectivity<br>
<br>
Output<br>
Error termination request processed by link 9999.<br>
=3DC2=3DA0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.=
exe=3D
 at<br>
Wed Aug 12 09:49:37 2015.<br>
=3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=3DC=
2=3DA0 5 hours 47 minut=3D
es=3DC2=3DA0 0.4 seconds.<br>
=3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 150=
 Int=3D3D=3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0 Chk=3D3D=3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA070<br>
Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2<br>
Error: segmentation violation<br>
=3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx fffffff=
fffffff=3D
ff<br>
=3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007ff=
fffffa6=3D
e0<br>
=3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=3DA=
0 00002aaaa=3D
aaaf620<br>
=3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0, r1=
1 000000000=3D
0000202<br>
=3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14 00007ff=
fffffa7=3D
28<br>
=3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6<br>
=3DC2=3DA0 --- traceback not available<br>
<br>
<br>
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From owner-chemistry@ccl.net Sat Aug 15 15:24:01 2015
From: "Marcel Swart marcel.swart%%icrea.cat" <owner-chemistry-x-server.ccl.net>
To: CCL
Subject: CCL:G: Error in termination for a transition state of large organic molecule
Message-Id: <-51586-150815150025-19767-1L5tyEvjIxRplCu0C92Fiw-x-server.ccl.net>
X-Original-From: Marcel Swart <marcel.swart[-]icrea.cat>
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Date: Sat, 15 Aug 2015 21:00:14 +0200
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Sent to CCL by: Marcel Swart [marcel.swart^_^icrea.cat]

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Dear Mallika,

why the heck do you specify a maximum of 4092 SCF cycles???
It should be done within 50 max, otherwise you have to try some
other SCF scheme such as EDIIS.

What happens if you take the last geometry, and put that in the
input? Does it stop at the same point, or does it continue for some
steps?
This will help you understand whether this is technical or scientific.
I.e., if it stops and does not go on for not even ONE step, then it
means that there=E2=80=99s something with THAT geometry; if it =
continues,
then probably you=E2=80=99re running into some memory or disc problem.

Marcel

> On 2015-08-15, at 18:36, Mallika Khare mkhare__mtu.edu =
<owner-chemistry*o*ccl.net> wrote:
>=20
> Hello Igors
>=20
> As per your guidance, I tried increasing the optimization cycles,used =
CalcFC and also used SCF=3DXQC. But, everytime I am getting the same =
result (Error in Termination). The output is ending after the rotational =
constant calculation.
>=20
> I would be very thankful to you, if you could look at my input =
output(attached below)and guide me what can be done.
>=20
> Many Thanks and Regards
> Mallika Khare
>=20
> Here's my input and output:
> Input:
> %nprocshared=3D12
> %mem=3D30GB
> %OldChk=3Dfile_name.chk
> %Chk=3Dfile_name.chk
> #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq =
oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
> geom=3Dconnectivity
>=20
> Reacrtant
>=20
> -3 2 0 2 0 2 0 2 0 2 0 2
>=20
>=20
> Output
>=20
>  90          1           0        5.940783    1.161302   -1.505445
>      91          1           0        4.214536    1.555958    0.749945
>      92          8           0       -7.269357   -0.588603   -0.813879
>      93          1           0       -7.352913   -1.345087   -0.172271
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      0.0701555      0.0201527      =
0.0192135
>  Leave Link  202 at Sat Aug 15 06:39:14 2015, MaxMem=3D  4026531840 =
cpu:         0.1
>  (Enter /share/apps/gaussian/D01/g09/l9999.exe)
>=20
>=20
>  A people that values its privileges above its principles soon loses =
both.
>  -- Dwight D. Eisenhower
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe =
at Sat Aug 15 06:39:14 2015.
>  Job cpu time:       1 days 13 hours 27 minutes 31.6 seconds.
>  File lengths (MBytes):  RWF=3D   4865 Int=3D      0 D2E=3D      0 =
Chk=3D     70 Scr=3D      2
> Error: segmentation violation
>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>    rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690
>    rsi 000000000000000b, rdi 000000000001fa18, r8  00002aaaaaaaf620
>    r9  0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206
>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
>    r15 00000000000003e6
>=20
>=20
> On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu =
<http://mtu.edu/> <owner-chemistry!=3D!ccl.net =
<mailto:owner-chemistry!=3D!=3Dccl.net>> wrote:
> Hello Igors Mihailovs
>=20
> Thank you very much for your quick response.
>=20
> My output didn't terminate at all as per the input I provided. The =
geometry optimization does not converge as per the output I received. I =
didn't attach the output because it is really long but, I can show the =
last RMS Force and Displacement values. They are as follows:
>=20
> Item                                 Value                        =
Threshold                          Converged?
>  Maximum Force            0.030490                   0.000450          =
                                 NO=20
>  RMS     Force                0.004366                      0.000300   =
                                            NO=20
>  Maximum Displacement     0.372605             0.001800                =
                      NO=20
>  RMS     Displacement     0.068999                  0.001200           =
                              NO=20
>  Predicted change in Energy=3D-6.415468D-03
> =20
> I am really thankful to you for the information you provided and will =
try to implement these techniques you told me in your previous email.
>=20
> Many Thanks and Regards
>=20
> Mallika Khare
>=20
>=20
>=20
>=20
>=20
> On Thu, Aug 13, 2015 at 2:39 PM, Igors Mihailovs =
igors.mihailovs0-$-gmail.com <http://gmail.com/> =
<owner-chemistry:_:ccl.net <mailto:owner-chemistry:_:ccl.net>> wrote:
> Dear Mallika,
>=20
> At which exactly part of calculation does it terminate? =46rom Your =
output (which is just some last lines in file) nobody is able to =
determine whether this is SCF convergence failure or Geometry =
optimization failure, or something else...
>=20
> If it is geometry optimization that does not converge, You can =
probably increase MaxCycle of it, too, not just for SCF: =
Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). Also (and better), Opt=3DCalcFC =
might have helped =E2=80=93 as You are requesting frequency calculation =
after the Opt, I assume You have resources for it. To use it, determine =
the step where Your calculation was most close to convergence, e. g. by =
using this command (stolen from "Exploring Chemistry with Electronic =
Structure Methods" by Foresman and Frisch):
>=20
> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-output-file =
| grep -v '\\\\'
>=20
> and choosing the step with the least values; then adding to Your next =
input file keyword Geom=3D(Check,Step=3DN) where N is number of the best =
step. And Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC).
>=20
> It is also quite convenient to use XQC or YQC instead of QC nowadays: =
XQC is using quadratic algorithm only if regular SCF does not converge, =
whereas YQC is doing steepest descent following by regular SCF and only =
if the last fails does QC (however, YQC does not work in all cases, see, =
e. g. http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001 =
<http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001>). Sometimes =
SCF=3DFermi helps, too. See =
http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html =
<http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html> for =
further options.
>=20
> With best wishes,
> Igors Mihailovs (engineer)
> Institute of Solid State Physics
> University of Latvia
>=20
>=20
> 2015-08-13 19:19 GMT+03:00 Mallika Khare mkhare__mtu.edu =
<http://mkhare__mtu.edu/> <owner-chemistry]^[ccl.net =
<mailto:owner-chemistry]%5E[ccl.net>>:
>=20
> Sent to CCL by: "Mallika  Khare" [mkhare- -mtu.edu <http://mtu.edu/>]
> Hello
> I am struggling hard to get my job terminated. But, at this point I
> couldn't figure out the reason for this error stated below. I checked =
by
> increasing the maxcycle of SCF,increasing the memory and also checked =
my
> checkpoint file but even then it is not optimized.(Using Geom=3DAllCheck=

> also makes no difference)
> I would be very thankful if anyone can help me with this problem.
> Thanks and Regards
> Malllika Khare
> mkhare[A]mtu.edu <http://mtu.edu/>
>=20
> Input
> %nprocshared=3D12
> %mem=3D30GB
> %OldChk=3Dfilename.chk
> %Chk=3Dfilename.chk
> #p opt=3D(qst3,noeigentest) freq =
oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
> scf=3D(qc,tight,maxcycle=3D6500)
> geom=3Dconnectivity
>=20
> Output
> Error termination request processed by link 9999.
>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe =
at
> Wed Aug 12 09:49:37 2015.
>  Job cpu time:       3 days  5 hours 47 minutes  0.4 seconds.
>  File lengths (MBytes):  RWF=3D    150 Int=3D      0 D2E=3D      0 =
Chk=3D     70
> Scr=3D      2
> Error: segmentation violation
>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>    rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007fffffffa6e0
>    rsi 000000000000000b, rdi 000000000002a8ac, r8  00002aaaaaaaf620
>    r9  0000000000000000, r10 00007fffffff9ef0, r11 0000000000000202
>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa728
>    r15 00000000000003e6
>   --- traceback not available
>=20
>=20
>=20
> -=3D This is automatically added to each message by the mailing script =
=3D-=20
> E-mail to subscribers: CHEMISTRY]^[ccl.net =
<mailto:CHEMISTRY]%5E[ccl.net> or use:=
<http://www.ccl.net/cgi-bin/ccl/send_ccl_message>
>=20
> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net =
<mailto:CHEMISTRY-REQUEST]%5E[ccl.net> or use=
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>=20=
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>=20=
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_______________________________________________________
Prof. Marcel Swart

ICREA Research Professor at
Inst. Comput. Chem. Catal. (IQCC)
Univ. Girona (Spain)

Member of Young Academy of Europe
www.yacadeuro.org
Chair COST Action CM1305 (ECOSTBio)
www.ecostbio.eu
Organizer Girona Seminar 2016
www.gironaseminar.com

web
http://www.marcelswart.eu
vCard
addressbook://www.marcelswart.eu/MSwart.vcf







--Apple-Mail=_B8BB1543-5127-4FE4-8309-8A0A8602F4EE
Content-Transfer-Encoding: quoted-printable
Content-Type: text/html;
	charset=utf-8

<html><head><meta http-equiv=3D"Content-Type" content=3D"text/html =
charset=3Dutf-8"></head><body style=3D"word-wrap: break-word; =
-webkit-nbsp-mode: space; -webkit-line-break: after-white-space;" =
class=3D"">Dear&nbsp;Mallika,<div class=3D""><br class=3D""></div><div =
class=3D"">why the heck do you specify a maximum of 4092 SCF =
cycles???</div><div class=3D"">It should be done within 50 max, =
otherwise you have to try some</div><div class=3D"">other SCF scheme =
such as EDIIS.</div><div class=3D""><br class=3D""></div><div =
class=3D"">What happens if you take the last geometry, and put that in =
the</div><div class=3D"">input? Does it stop at the same point, or does =
it continue for some</div><div class=3D"">steps?</div><div class=3D"">This=
 will help you understand whether this is technical or =
scientific.</div><div class=3D"">I.e., if it stops and does not go on =
for not even ONE step, then it</div><div class=3D"">means that there=E2=80=
=99s something with THAT geometry; if it continues,</div><div =
class=3D"">then probably you=E2=80=99re running into some memory or disc =
problem.</div><div class=3D""><br class=3D""></div><div =
class=3D"">Marcel</div><div class=3D""><br class=3D""><div><blockquote =
type=3D"cite" class=3D""><div class=3D"">On 2015-08-15, at 18:36, =
Mallika Khare mkhare__mtu.edu &lt;<a =
href=3D"mailto:owner-chemistry*o*ccl.net" =
class=3D"">owner-chemistry*o*ccl.net</a>&gt; wrote:</div><br =
class=3D"Apple-interchange-newline"><div class=3D""><div dir=3D"ltr" =
class=3D"">Hello Igors<div class=3D""><br class=3D""></div><div =
class=3D"">As per your guidance, I tried increasing the optimization =
cycles,used CalcFC and also used SCF=3DXQC. But, everytime I am getting =
the same result (Error in Termination). The output is ending after the =
rotational constant calculation.</div><div class=3D""><br =
class=3D""></div><div class=3D"">I would be very thankful to you, if you =
could look at my input output(attached below)and guide me what can be =
done.</div><div class=3D""><br class=3D""></div><div class=3D"">Many =
Thanks and Regards</div><div class=3D"">Mallika Khare</div><div =
class=3D""><br class=3D""></div><div class=3D"">Here's my input and =
output:</div><div class=3D""><u class=3D"">Input:</u></div><div =
class=3D""><div class=3D"">%nprocshared=3D12</div><div =
class=3D"">%mem=3D30GB</div><div =
class=3D"">%OldChk=3Dfile_name.chk</div><div =
class=3D"">%Chk=3Dfile_name.chk</div><div class=3D"">#p =
opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq =
oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) =
scf=3D(xqc,IntRep,maxcycle=3D4092)</div><div =
class=3D"">geom=3Dconnectivity</div><div class=3D""><br =
class=3D""></div><div class=3D"">Reacrtant</div><div class=3D""><br =
class=3D""></div><div class=3D"">-3 2 0 2 0 2 0 2 0 2 0 2</div><div =
class=3D""><br class=3D""></div><div style=3D"text-decoration:underline" =
class=3D""><br class=3D""></div><div style=3D"text-decoration:underline" =
class=3D"">Output</div></div><div class=3D""><br class=3D""></div><div =
class=3D""><div class=3D"">&nbsp;90 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1 =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; &nbsp;5.940783 =
&nbsp; &nbsp;1.161302 &nbsp; -1.505445</div><div class=3D"">&nbsp; =
&nbsp; &nbsp;91 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; 0 &nbsp; &nbsp; &nbsp; &nbsp;4.214536 &nbsp; =
&nbsp;1.555958 &nbsp; &nbsp;0.749945</div><div class=3D"">&nbsp; &nbsp; =
&nbsp;92 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;8 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; 0 &nbsp; &nbsp; &nbsp; -7.269357 &nbsp; -0.588603 &nbsp; =
-0.813879</div><div class=3D"">&nbsp; &nbsp; &nbsp;93 &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0 &nbsp; &nbsp; =
&nbsp; -7.352913 &nbsp; -1.345087 &nbsp; -0.172271</div><div =
class=3D"">&nbsp;---------------------------------------------------------=
------------</div><div class=3D"">&nbsp;Rotational constants (GHZ): =
&nbsp; &nbsp; &nbsp;0.0701555 &nbsp; &nbsp; &nbsp;0.0201527 &nbsp; =
&nbsp; &nbsp;0.0192135</div><div class=3D"">&nbsp;Leave Link &nbsp;202 =
at Sat Aug 15 06:39:14 2015, MaxMem=3D &nbsp;4026531840 cpu: &nbsp; =
&nbsp; &nbsp; &nbsp; 0.1</div><div class=3D"">&nbsp;(Enter =
/share/apps/gaussian/D01/g09/l9999.exe)</div><div class=3D""><br =
class=3D""></div><div class=3D""><br class=3D""></div><div =
class=3D"">&nbsp;A people that values its privileges above its =
principles soon loses both.</div><div class=3D"">&nbsp;-- Dwight D. =
Eisenhower</div><div class=3D"">&nbsp;Error termination request =
processed by link 9999.</div><div class=3D"">&nbsp;Error termination via =
Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at Sat Aug 15 06:39:14 =
2015.</div><div class=3D"">&nbsp;Job cpu time: &nbsp; &nbsp; &nbsp; 1 =
days 13 hours 27 minutes 31.6 seconds.</div><div class=3D"">&nbsp;File =
lengths (MBytes): &nbsp;RWF=3D &nbsp; 4865 Int=3D &nbsp; &nbsp; &nbsp;0 =
D2E=3D &nbsp; &nbsp; &nbsp;0 Chk=3D &nbsp; &nbsp; 70 Scr=3D &nbsp; =
&nbsp; &nbsp;2</div><div class=3D"">Error: segmentation =
violation</div><div class=3D"">&nbsp; &nbsp;rax 0000000000000000, rbx =
ffffffffffffffff, rcx ffffffffffffffff</div><div class=3D"">&nbsp; =
&nbsp;rdx 000000000001fa18, rsp 00007fffffffa118, rbp =
00007fffffffa690</div><div class=3D"">&nbsp; &nbsp;rsi 000000000000000b, =
rdi 000000000001fa18, r8 &nbsp;00002aaaaaaaf620</div><div =
class=3D"">&nbsp; &nbsp;r9 &nbsp;0000000000000000, r10 00007fffffff9ea0, =
r11 0000000000000206</div><div class=3D"">&nbsp; &nbsp;r12 =
0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8</div><div =
class=3D"">&nbsp; &nbsp;r15 00000000000003e6</div></div><div =
class=3D""><br class=3D""></div></div><div class=3D"gmail_extra"><br =
class=3D""><div class=3D"gmail_quote">On Fri, Aug 14, 2015 at 1:16 PM, =
Mallika Khare mkhare.:.<a href=3D"http://mtu.edu/" class=3D"">mtu.edu</a> =
<span dir=3D"ltr" class=3D"">&lt;<a =
href=3D"mailto:owner-chemistry!=3D!=3Dccl.net" target=3D"_blank" =
class=3D"">owner-chemistry!=3D!ccl.net</a>&gt;</span> wrote:<br =
class=3D""><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 =
.8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=3D"im =
HOEnZb"><div dir=3D"ltr" class=3D"">Hello Igors Mihailovs<div =
class=3D""><br class=3D""></div><div class=3D"">Thank you very much for =
your quick response.</div><div class=3D""><br class=3D""></div><div =
class=3D"">My output didn't terminate at all as per the input I =
provided. The geometry optimization does not converge as per the output =
I received. I didn't attach the output because it is really long but, I =
can show the last RMS Force and Displacement values. They are as =
follows:</div><div class=3D""><br class=3D""></div><div class=3D""><div =
class=3D"">Item &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Value &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;Threshold &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;Converged?</div><div =
class=3D"">&nbsp;Maximum Force &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0.030490 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; 0.000450 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; NO&nbsp;</div><div class=3D"">&nbsp;RMS &nbsp; =
&nbsp; Force &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp;0.004366 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp;0.000300 &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; NO&nbsp;</div><div =
class=3D"">&nbsp;Maximum Displacement &nbsp; &nbsp; 0.372605 &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; 0.001800 &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp;NO&nbsp;</div><div class=3D"">&nbsp;RMS =
&nbsp; &nbsp; Displacement &nbsp; &nbsp; 0.068999 &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp;0.001200 &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; =
&nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; NO&nbsp;</div><div =
class=3D"">&nbsp;Predicted change in Energy=3D-6.415468D-03</div><div =
class=3D"">&nbsp;</div><div class=3D"">I am really thankful to you for =
the information you provided and will try to implement these techniques =
you told me in your previous email.</div></div><div class=3D""><br =
class=3D""></div><div class=3D"">Many Thanks and Regards</div><div =
class=3D""><br class=3D""></div><div class=3D"">Mallika Khare</div><div =
class=3D""><br class=3D""></div><div class=3D""><br class=3D""></div><div =
class=3D""><br class=3D""></div><div class=3D""><br =
class=3D""></div></div></span><div class=3D"HOEnZb"><div class=3D"h5"><div=
 class=3D"gmail_extra"><br class=3D""><div class=3D"gmail_quote">On Thu, =
Aug 13, 2015 at 2:39 PM, Igors Mihailovs igors.mihailovs0-$-<a =
href=3D"http://gmail.com/" target=3D"_blank" class=3D"">gmail.com</a> =
<span dir=3D"ltr" class=3D"">&lt;<a =
href=3D"mailto:owner-chemistry:_:ccl.net" target=3D"_blank" =
class=3D"">owner-chemistry:_:ccl.net</a>&gt;</span> wrote:<br =
class=3D""><blockquote class=3D"gmail_quote" style=3D"margin:0 0 0 =
.8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir=3D"ltr" =
class=3D""><div class=3D""><div class=3D""><div class=3D"">Dear =
Mallika,<br class=3D""><br class=3D""></div>At which exactly part of =
calculation does it terminate? =46rom Your output (which is just some =
last lines in file) nobody is able to determine whether this is SCF =
convergence failure or Geometry optimization failure, or something =
else...<br class=3D""><br class=3D""></div>If it is geometry =
optimization that does not converge, You can probably increase MaxCycle =
of it, too, not just for SCF: Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048). =
Also (and better), Opt=3DCalcFC might have helped =E2=80=93 as You are =
requesting frequency calculation after the Opt, I assume You have =
resources for it. To use it, determine the step where Your calculation =
was most close to convergence, e. g. by using this command (stolen from =
"Exploring Chemistry with Electronic Structure Methods" by Foresman and =
Frisch):<br class=3D""><br class=3D""></div><div class=3D"">egrep 'out =
of|SCF Don|Converged| NO | YES | exceeded' your-output-file | grep -v =
'\\\\'<br class=3D""><br class=3D""></div><div class=3D"">and choosing =
the step with the least values; then adding to Your next input file =
keyword Geom=3D(Check,Step=3DN) where N is number of the best step. And =
Opt=3D(QST3,NoEigenTest,MaxCyc=3D2048,CalcFC).</div><div class=3D""><br =
class=3D"">It is also quite convenient to use XQC or YQC instead of QC =
nowadays: XQC is using quadratic algorithm only if regular SCF does not =
converge, whereas YQC is doing steepest descent following by regular SCF =
and only if the last fails does QC (however, YQC does not work in all =
cases, see, e. g. <a =
href=3D"http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001" =
target=3D"_blank" =
class=3D"">http://ccl.net/cgi-bin/ccl/message-new?2015+05+30+001</a>). =
Sometimes SCF=3DFermi helps, too. See <a =
href=3D"http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.html"=
 target=3D"_blank" =
class=3D"">http://www.ccl.net/cca/documents/dyoung/topics-orig/converge.ht=
ml</a> for further options.<br class=3D""></div><br class=3D""><div =
class=3D"gmail_extra">With best wishes,<br class=3D""><div class=3D""><div=
 class=3D""><div dir=3D"ltr" class=3D""><div class=3D""><div dir=3D"ltr" =
class=3D""><div class=3D"">Igors Mihailovs (engineer)<br =
class=3D""></div><div class=3D"">Institute of Solid State Physics<br =
class=3D""></div><div class=3D"">University of Latvia<br =
class=3D""></div><div class=3D""><br =
class=3D""></div></div></div></div></div></div>
<br class=3D""><div class=3D"gmail_quote"><div class=3D""><div =
class=3D"">2015-08-13 19:19 GMT+03:00 Mallika Khare <a =
href=3D"http://mkhare__mtu.edu/" target=3D"_blank" =
class=3D"">mkhare__mtu.edu</a> <span dir=3D"ltr" class=3D"">&lt;<a =
href=3D"mailto:owner-chemistry]%5E[ccl.net" target=3D"_blank" =
class=3D"">owner-chemistry]^[ccl.net</a>&gt;</span>:<br =
class=3D""></div></div><blockquote class=3D"gmail_quote" style=3D"margin:0=
 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div =
class=3D""><div class=3D""><br class=3D"">
Sent to CCL by: "Mallika&nbsp; Khare" [mkhare- -<a =
href=3D"http://mtu.edu/" rel=3D"noreferrer" target=3D"_blank" =
class=3D"">mtu.edu</a>]<br class=3D"">
Hello<br class=3D"">
I am struggling hard to get my job terminated. But, at this point I<br =
class=3D"">
couldn't figure out the reason for this error stated below. I checked =
by<br class=3D"">
increasing the maxcycle of SCF,increasing the memory and also checked =
my<br class=3D"">
checkpoint file but even then it is not optimized.(Using =
Geom=3DAllCheck<br class=3D"">
also makes no difference)<br class=3D"">
I would be very thankful if anyone can help me with this problem.<br =
class=3D"">
Thanks and Regards<br class=3D"">
Malllika Khare<br class=3D"">
mkhare[A]<a href=3D"http://mtu.edu/" rel=3D"noreferrer" target=3D"_blank" =
class=3D"">mtu.edu</a><br class=3D"">
<br class=3D"">
Input<br class=3D"">
%nprocshared=3D12<br class=3D"">
%mem=3D30GB<br class=3D"">
%OldChk=3Dfilename.chk<br class=3D"">
%Chk=3Dfilename.chk<br class=3D"">
#p opt=3D(qst3,noeigentest) freq =
oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)<br class=3D"">
scf=3D(qc,tight,maxcycle=3D6500)<br class=3D"">
geom=3Dconnectivity<br class=3D"">
<br class=3D"">
Output<br class=3D"">
Error termination request processed by link 9999.<br class=3D"">
&nbsp;Error termination via Lnk1e in =
/share/apps/gaussian/D01/g09/l9999.exe at<br class=3D"">
Wed Aug 12 09:49:37 2015.<br class=3D"">
&nbsp;Job cpu time:&nbsp; &nbsp; &nbsp; &nbsp;3 days&nbsp; 5 hours 47 =
minutes&nbsp; 0.4 seconds.<br class=3D"">
&nbsp;File lengths (MBytes):&nbsp; RWF=3D&nbsp; &nbsp; 150 Int=3D&nbsp; =
&nbsp; &nbsp; 0 D2E=3D&nbsp; &nbsp; &nbsp; 0 Chk=3D&nbsp; &nbsp; =
&nbsp;70<br class=3D"">
Scr=3D&nbsp; &nbsp; &nbsp; 2<br class=3D"">
Error: segmentation violation<br class=3D"">
&nbsp; &nbsp;rax 0000000000000000, rbx ffffffffffffffff, rcx =
ffffffffffffffff<br class=3D"">
&nbsp; &nbsp;rdx 000000000002a8ac, rsp 00007fffffffa168, rbp =
00007fffffffa6e0<br class=3D"">
&nbsp; &nbsp;rsi 000000000000000b, rdi 000000000002a8ac, r8&nbsp; =
00002aaaaaaaf620<br class=3D"">
&nbsp; &nbsp;r9&nbsp; 0000000000000000, r10 00007fffffff9ef0, r11 =
0000000000000202<br class=3D"">
&nbsp; &nbsp;r12 0000000000000000, r13 0000000000000000, r14 =
00007fffffffa728<br class=3D"">
&nbsp; &nbsp;r15 00000000000003e6<br class=3D"">
&nbsp; --- traceback not available<br class=3D"">
<br class=3D"">
<br class=3D"">
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From owner-chemistry@ccl.net Sat Aug 15 16:50:01 2015
From: "Mallika Khare mkhare%a%mtu.edu" <owner-chemistry() server.ccl.net>
To: CCL
Subject: CCL:G: Error in termination for a transition state of large organic molecule
Message-Id: <-51587-150815164638-27404-eua/q8luTSC1QKJ3wH0RSg() server.ccl.net>
X-Original-From: Mallika Khare <mkhare##mtu.edu>
Content-Type: multipart/alternative; boundary=001a1130d39698d3cd051d5fa77e
Date: Sat, 15 Aug 2015 16:45:54 -0400
MIME-Version: 1.0


Sent to CCL by: Mallika Khare [mkhare() mtu.edu]
--001a1130d39698d3cd051d5fa77e
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

Hello Dr. Daniel Glossman

Thank you very much for your quick response. I highly respect and
 appreciate it.

Using Geom=3DAllCheck instead of connectivity, shows me error in opening my
file in Gauss View.It says bad atomic symbol/number. Moreover, my job every
time stops after the calculation of rotational constants. What can be the
reason for this?

I have assigned the low, medium and high level to every atom in my input.

 I will check through my input once again as per your guidance and will let
you know if it works.

Thanks and Regards

Mallika Khare

On Sat, Aug 15, 2015 at 2:46 PM, Dr. Daniel Glossman-Mitnik dglossman++
gmail.com <owner-chemistry!^!ccl.net> wrote:

> Hi,
>
> First, in your Input, Which is the idea of using %OldChk and %Chk ?
> Moreover, you are using the same name for the .chk . If you are starting
> from a previous Chk, then in your Input route, it must be Geom=3DCheck an=
d
> not Geom=3DConnectivity.
>
> Second, if you are including the geometry of your system within the Input=
,
> the you do not need %OldChk. In this case, Geom=3DConnectivity is OK, but=
 you
> must be sure that you have included the connectivity numbers in your Inpu=
t.
>
> Third, please check that you have asigned the corresponding Low, Medium
> and High levels to every atom in your Input.
>
> If you will, please send me the complete GJF Input file, and I can check
> which could be your problem.
>
> Best regards,
>
> Daniel
>
>
> *************************************************************************=
********
> Dr. Daniel Glossman-Mitnik
> Laboratorio Virtual NANOCOSMOS - CIMAV
> Departamento de Medio Ambiente y Energ=C3=ADa
> Miguel de Cervantes 120 - Complejo Industrial Chihuahua
> Chihuahua, Chih 31136 - M=C3=A9xico
> Tel=C3=A9fono: +52 614 4391151 Lab: +52 614 4394805
> Secretar=C3=ADa: +52 614 4391170 FAX: +52 614 4394884
> Correo electr=C3=B3nico:  daniel.glossman|*|cimav.edu.mx
>                                  dglossman|*|gmail.com
> P=C3=A1gina WEB: http://www.cimav.edu.mx/cv/daniel.glossman
>
> *************************************************************************=
*********
>
>
> El 15/08/2015, a las 10:36, Mallika Khare mkhare__mtu.edu <
> owner-chemistry|*|ccl.net> escribi=C3=B3:
>
> Hello Igors
>
> As per your guidance, I tried increasing the optimization cycles,used
> CalcFC and also used SCF=3DXQC. But, everytime I am getting the same resu=
lt
> (Error in Termination). The output is ending after the rotational constan=
t
> calculation.
>
> I would be very thankful to you, if you could look at my input
> output(attached below)and guide me what can be done.
>
> Many Thanks and Regards
> Mallika Khare
>
> Here's my input and output:
> *Input:*
> %nprocshared=3D12
> %mem=3D30GB
> %OldChk=3Dfile_name.chk
> %Chk=3Dfile_name.chk
> #p opt=3D(qst3,noeigentest,MaxCycle=3D2048,CalcFC) freq
> oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D(xqc,IntRep,maxcycle=3D4092)
> geom=3Dconnectivity
>
> Reacrtant
>
> -3 2 0 2 0 2 0 2 0 2 0 2
>
>
> Output
>
>  90          1           0        5.940783    1.161302   -1.505445
>      91          1           0        4.214536    1.555958    0.749945
>      92          8           0       -7.269357   -0.588603   -0.813879
>      93          1           0       -7.352913   -1.345087   -0.172271
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):      0.0701555      0.0201527      0.0192135
>  Leave Link  202 at Sat Aug 15 06:39:14 2015, MaxMem=3D  4026531840 cpu:
>       0.1
>  (Enter /share/apps/gaussian/D01/g09/l9999.exe)
>
>
>  A people that values its privileges above its principles soon loses both=
.
>  -- Dwight D. Eisenhower
>  Error termination request processed by link 9999.
>  Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at
> Sat Aug 15 06:39:14 2015.
>  Job cpu time:       1 days 13 hours 27 minutes 31.6 seconds.
>  File lengths (MBytes):  RWF=3D   4865 Int=3D      0 D2E=3D      0 Chk=3D=
     70
> Scr=3D      2
> Error: segmentation violation
>    rax 0000000000000000, rbx ffffffffffffffff, rcx ffffffffffffffff
>    rdx 000000000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690
>    rsi 000000000000000b, rdi 000000000001fa18, r8  00002aaaaaaaf620
>    r9  0000000000000000, r10 00007fffffff9ea0, r11 0000000000000206
>    r12 0000000000000000, r13 0000000000000000, r14 00007fffffffa6d8
>    r15 00000000000003e6
>
>
> On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare mkhare.:.mtu.edu <
> owner-chemistry!=3D!ccl.net <owner-chemistry!=3D!=3Dccl.net>> wrote:
>
> =3D Hello Igors Mihailovs
>
> Thank you very much for your quick=3D response.
>
> My output didn't terminate at all a=3D s per the input I provided. The
> geometry optimization does not converge as =3D per the output I received.=
 I
> didn't attach the output because it is rea=3D lly long but, I can show th=
e
> last RMS Force and Displacement values. They a=3D re as follows:
>
> Item =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0 =3D=
C2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0Converged?
> =3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA00.030490 =3DC2=3D
> =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =
=3DC2=3DA0 =3DC2=3DA0 0.000450
> =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 NO=3DC2=3DA0=3D
> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0=3D =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D =3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
> =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =
=3DC2=3DA0 NO=3DC2=3DA0
> =3DC2=3D =3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3D =3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3D =3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3D =3DC2=3DA0NO=3DC2=3DA0
> =3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displacement =3DC2=3DA0 =3DC2=3DA0=3D=
 0.068999 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA00.0=3D 01200 =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0=3D =3DC2=3DA0 =3DC2=3DA0
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 NO=3D =3DC2=3DA0
> =3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03
> =3DC2=3DA0
> I am really thankful to you for the information you provi=3D ded and will
> try to implement these techniques you told me in your previous=3D email.
>
>
> Many Thanks and Regards
> Mallika Khare
>
>
>
>
>
> On Thu, Aug 13, 2015 a=3D t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-
> gmail.com <owner-chemistry:_:ccl.net>=3D wrote:
>
> Dear Mallika,
>
> At which exactly part of calculation does =3D it terminate? From Your out=
put
> (which is just some last lines in file) nobo=3D dy is able to determine
> whether this is SCF convergence failure or Geometry=3D optimization failu=
re,
> or something else...
>
> If it is geometry =3D optimization that does not converge, You can probab=
ly
> increase MaxCycle of =3D it, too, not just for SCF:
> Opt=3D3D(QST3,NoEigenTest,MaxCyc=3D3D2048). Also (an=3D d better), Opt=3D=
3DCalcFC
> might have helped =3DE2=3D80=3D93 as You are requesting f=3D requency cal=
culation
> after the Opt, I assume You have resources for it. To =3D use it, determi=
ne
> the step where Your calculation was most close to converg=3D ence, e. g. =
by
> using this command (stolen from "Exploring Chemistry wi=3D th Electronic
> Structure Methods" by Foresman and Frisch):
>
> egrep 'out of|SCF Don|Converged| NO | YES | exceeded' your-ou=3D tput-fil=
e |
> grep -v '\\\\'
>
> and choosing the step =3D with the least values; then adding to Your next
> input file keyword Geom=3D3D(=3D Check,Step=3D3DN) where N is number of t=
he best
> step. And Opt=3D3D(QST3,NoEigen=3D Test,MaxCyc=3D3D2048,CalcFC).
>
> It is also quite convenient to us=3D e XQC or YQC instead of QC nowadays:
> XQC is using quadratic algorithm only =3D if regular SCF does not converg=
e,
> whereas YQC is doing steepest descent fol=3D lowing by regular SCF and on=
ly
> if the last fails does QC (however, YQC does=3D not work in all cases, se=
e,
> e. g. http://ccl.net/cgi-bin/ccl/mess=3D age-new?2015+05+30+001). Sometim=
es
> SCF=3D3DFermi helps, too. See http://www.ccl.net/cca/documents/dyoung/top=
ics-orig/converge.=3D
> html for further options.
>
> With =3D best wishes,
> Igors=3D Mihailovs (engineer)
> Institute of Solid State Physics
> University of Latvia
>
>
> 2015-08-13 19:19 GMT+03:00 Mallika=3D Khare mkhare__mtu.edu=3D <
> owner-chemistry]^[ccl.net>:
> <=3D blockquote class=3D3D"gmail_quote" style=3D3D"margin:0 0 0
> .8ex;border-left:1px=3D #ccc solid;padding-left:1ex">
>
> Sent to CCL by: "Mallika=3DC2=3DA0 Khare" [mkhare- -mtu.edu]
> Hello
> I am struggling hard to get my job terminated. But, at this point I
> couldn't figure out the reason for this error stated below. I checked b=
=3D y
> increasing the maxcycle of SCF,increasing the memory and also checked my
> checkpoint file but even then it is not optimized.(Using Geom=3D3DAllChec=
k
> also makes no difference)
> I would be very thankful if anyone can help me with this problem.
> Thanks and Regards
> Malllika Khare
> mkhare[A]mt=3D u.edu
>
> Input
> %nprocshared=3D3D12
> %mem=3D3D30GB
> %OldChk=3D3Dfilename.chk
> %Chk=3D3Dfilename.chk
> #p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)
> scf=3D3D(qc,tight,maxcycle=3D3D6500)
> geom=3D3Dconnectivity
>
> Output
> Error termination request processed by link 9999.
> =3DC2=3DA0Error termination via Lnk1e in
> /share/apps/gaussian/D01/g09/l9999.exe=3D at
> Wed Aug 12 09:49:37 2015.
> =3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=
=3DC2=3DA0 5 hours 47
> minut=3D es=3DC2=3DA0 0.4 seconds.
> =3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 =
150 Int=3D3D=3DC2=3DA0
> =3DC2=3D =3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0 Ch=
k=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA070
> Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2
> Error: segmentation violation
> =3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx
> ffffffffffffff=3D ff
> =3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp
> 00007fffffffa6=3D e0
> =3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=
=3DA0
> 00002aaaa=3D aaaf620
> =3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0,=
 r11
> 000000000=3D 0000202
> =3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14
> 00007fffffffa7=3D 28
> =3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6
> =3DC2=3DA0 --- traceback not available
>
>
>
> -=3D3D This is automatically added to each message by the mailing script
> =3D3D-=3D
> E-mail to subscribers: CHEMISTRY]^[ccl.net or use:
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 http://www.ccl.net/cgi-bin/ccl/s=3D end_=
ccl_message
>
> E-mail to administrators: CHEMISTRY-REQUEST]^[ccl.net or use
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 http://www.ccl.net/cgi-bin/ccl/s=3D end_=
ccl_message> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 http://www.ccl.net/chemistry/sub_un=3D s=
ub.shtml> Conferences: http://server.ccl.net/chemist=3D ry/announcements/conference=
s/
>
> Search Messages: http://www.ccl.net/chemistry/sear=3D chccl/index.shtml
> =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0>
> RTFI: http://www.ccl.net/chemistry/aboutccl/ins=3D tructions/
>
>
>
>
>
>

--001a1130d39698d3cd051d5fa77e
Content-Type: text/html; charset=UTF-8
Content-Transfer-Encoding: quoted-printable

<div dir=3D"ltr">Hello Dr. Daniel Glossman<div><br></div><div>Thank you ver=
y much for your quick response. I highly respect and =C2=A0appreciate it.</=
div><div><br></div><div>Using Geom=3DAllCheck instead of connectivity, show=
s me error in opening my file in Gauss View.It says bad atomic symbol/numbe=
r. Moreover, my job every time stops after the calculation of rotational co=
nstants. What can be the reason for this?=C2=A0</div><div><br></div><div>I =
have assigned the low, medium and high level to every atom in my input.</di=
v><div><br></div><div>=C2=A0I will check through my input once again as per=
 your guidance and will let you know if it works.</div><div><br></div><div>=
Thanks and Regards</div><div><br></div><div>Mallika Khare</div></div><div c=
lass=3D"gmail_extra"><br><div class=3D"gmail_quote">On Sat, Aug 15, 2015 at=
 2:46 PM, Dr. Daniel Glossman-Mitnik dglossman++<a href=3D"http://gmail.com=
">gmail.com</a> <span dir=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry!^!ccl=
.net" target=3D"_blank">owner-chemistry!^!ccl.net</a>&gt;</span> wrote:<br><b=
lockquote class=3D"gmail_quote" style=3D"margin:0 0 0 .8ex;border-left:1px =
#ccc solid;padding-left:1ex"><div dir=3D"auto"><div>Hi,</div><div><br></div=
><div>First, in your Input, Which is the idea of using %OldChk and %Chk ? M=
oreover, you are using the same name for the .chk . If you are starting fro=
m a previous Chk, then in your Input route, it must be Geom=3DCheck and not=
 Geom=3DConnectivity.</div><div><br></div><div>Second, if you are including=
 the geometry of your system within the Input, the you do not need %OldChk.=
 In this case, Geom=3DConnectivity is OK, but you must be sure that you hav=
e included the connectivity numbers in your Input.</div><div><br></div><div=
>Third, please check that you have asigned the corresponding Low, Medium an=
d High levels to every atom in your Input.</div><div><br></div><div>If you =
will, please send me the complete GJF Input file, and I can check which cou=
ld be your problem.</div><div><br></div><div>Best regards,</div><div><br></=
div><div>Daniel=C2=A0<br><br><div>*****************************************=
****************************************</div>Dr. Daniel Glossman-Mitnik<di=
v>Laboratorio Virtual NANOCOSMOS - CIMAV</div><div>Departamento de Medio Am=
biente y Energ=C3=ADa</div><div>Miguel de Cervantes 120 - Complejo Industri=
al Chihuahua</div><div>Chihuahua, Chih 31136 - M=C3=A9xico</div><div>Tel=C3=
=A9fono: <a href=3D"tel:%2B52%20614%204391151" value=3D"+526144391151" targ=
et=3D"_blank">+52 614 4391151</a><span style=3D"white-space:pre-wrap">	</sp=
an>Lab: <a href=3D"tel:%2B52%20614%204394805" value=3D"+526144394805" targe=
t=3D"_blank">+52 614 4394805</a></div><div>Secretar=C3=ADa: <a href=3D"tel:=
%2B52%20614%204391170" value=3D"+526144391170" target=3D"_blank">+52 614 43=
91170</a><span style=3D"white-space:pre-wrap">	</span>FAX: <a href=3D"tel:%=
2B52%20614%204394884" value=3D"+526144394884" target=3D"_blank">+52 614 439=
4884</a></div><div>Correo electr=C3=B3nico: =C2=A0<a href=3D"mailto:daniel.=
glossman%7C*%7Ccimav.edu.mx" target=3D"_blank">daniel.glossman|*|cimav.edu.=
mx</a></div><div>=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0<a href=3D"ma=
ilto:dglossman%7C*%7Cgmail.com" target=3D"_blank">dglossman|*|gmail.com</a>=
</div><div>P=C3=A1gina WEB: <a href=3D"http://www.cimav.edu.mx/cv/daniel.gl=
ossman" target=3D"_blank">http://www.cimav.edu.mx/cv/daniel.glossman</a></d=
iv><div>*******************************************************************=
***************<br><div><br></div></div></div><div><div class=3D"h5"><div><=
br>El 15/08/2015, a las 10:36, Mallika Khare <a href=3D"http://mkhare__mtu.=
edu" target=3D"_blank">mkhare__mtu.edu</a> &lt;<a href=3D"mailto:owner-chem=
istry%7C*%7Cccl.net" target=3D"_blank">owner-chemistry|*|ccl.net</a>&gt; es=
cribi=C3=B3:<br><br></div></div></div><blockquote type=3D"cite"><div><div><=
div class=3D"h5"><div dir=3D"ltr">Hello Igors<div><br></div><div>As per you=
r guidance, I tried increasing the optimization cycles,used CalcFC and also=
 used SCF=3DXQC. But, everytime I am getting the same result (Error in Term=
ination). The output is ending after the rotational constant calculation.</=
div><div><br></div><div>I would be very thankful to you, if you could look =
at my input output(attached below)and guide me what can be done.</div><div>=
<br></div><div>Many Thanks and Regards</div><div>Mallika Khare</div><div><b=
r></div><div>Here&#39;s my input and output:</div><div><u>Input:</u></div><=
div><div>%nprocshared=3D12</div><div>%mem=3D30GB</div><div>%OldChk=3Dfile_n=
ame.chk</div><div>%Chk=3Dfile_name.chk</div><div>#p opt=3D(qst3,noeigentest=
,MaxCycle=3D2048,CalcFC) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3) scf=3D=
(xqc,IntRep,maxcycle=3D4092)</div><div>geom=3Dconnectivity</div><div><br></=
div><div>Reacrtant</div><div><br></div><div>-3 2 0 2 0 2 0 2 0 2 0 2</div><=
div><br></div><div style=3D"text-decoration:underline"><br></div><div style=
=3D"text-decoration:underline">Output</div></div><div><br></div><div><div>=
=C2=A090 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =
=C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.940783 =C2=A0 =C2=A01.161302 =C2=A0 -=
1.505445</div><div>=C2=A0 =C2=A0 =C2=A091 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A01 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 =C2=A04.2145=
36 =C2=A0 =C2=A01.555958 =C2=A0 =C2=A00.749945</div><div>=C2=A0 =C2=A0 =C2=
=A092 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A08 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=
=A0 0 =C2=A0 =C2=A0 =C2=A0 -7.269357 =C2=A0 -0.588603 =C2=A0 -0.813879</div=
><div>=C2=A0 =C2=A0 =C2=A093 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01 =C2=A0 =C2=
=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A0 =C2=A0 -7.352913 =C2=A0 -1.345087 =
=C2=A0 -0.172271</div><div>=C2=A0------------------------------------------=
---------------------------</div><div>=C2=A0Rotational constants (GHZ): =C2=
=A0 =C2=A0 =C2=A00.0701555 =C2=A0 =C2=A0 =C2=A00.0201527 =C2=A0 =C2=A0 =C2=
=A00.0192135</div><div>=C2=A0Leave Link =C2=A0202 at Sat Aug 15 06:39:14 20=
15, MaxMem=3D =C2=A0<a href=3D"tel:4026531840" value=3D"+14026531840" targe=
t=3D"_blank">4026531840</a> cpu: =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.1</div><div>=
=C2=A0(Enter /share/apps/gaussian/D01/g09/l9999.exe)</div><div><br></div><d=
iv><br></div><div>=C2=A0A people that values its privileges above its princ=
iples soon loses both.</div><div>=C2=A0-- Dwight D. Eisenhower</div><div>=
=C2=A0Error termination request processed by link 9999.</div><div>=C2=A0Err=
or termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999.exe at Sat A=
ug 15 06:39:14 2015.</div><div>=C2=A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 1 d=
ays 13 hours 27 minutes 31.6 seconds.</div><div>=C2=A0File lengths (MBytes)=
: =C2=A0RWF=3D =C2=A0 4865 Int=3D =C2=A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=
=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 70 Scr=3D =C2=A0 =C2=A0 =C2=A02</div><div>=
Error: segmentation violation</div><div>=C2=A0 =C2=A0rax 0000000000000000, =
rbx ffffffffffffffff, rcx ffffffffffffffff</div><div>=C2=A0 =C2=A0rdx 00000=
0000001fa18, rsp 00007fffffffa118, rbp 00007fffffffa690</div><div>=C2=A0 =
=C2=A0rsi 000000000000000b, rdi 000000000001fa18, r8 =C2=A000002aaaaaaaf620=
</div><div>=C2=A0 =C2=A0r9 =C2=A00000000000000000, r10 00007fffffff9ea0, r1=
1 0000000000000206</div><div>=C2=A0 =C2=A0r12 0000000000000000, r13 0000000=
000000000, r14 00007fffffffa6d8</div><div>=C2=A0 =C2=A0r15 00000000000003e6=
</div></div><div><br></div></div></div></div><div class=3D"gmail_extra"><br=
><div class=3D"gmail_quote">On Fri, Aug 14, 2015 at 1:16 PM, Mallika Khare =
mkhare.:.<a href=3D"http://mtu.edu" target=3D"_blank">mtu.edu</a> <span dir=
=3D"ltr">&lt;<a href=3D"mailto:owner-chemistry!=3D!=3Dccl.net" target=3D"_b=
lank">owner-chemistry!=3D!ccl.net</a>&gt;</span> wrote:<u></u><blockquote><=
span><div dir=3D"3D&quot;ltr&quot;">=3D
Hello Igors Mihailovs<div><br></div><div>Thank you very much for your quick=
=3D
 response.</div><div><br></div><div>My output didn&#39;t terminate at all a=
=3D
s per the input I provided. The geometry optimization does not converge as =
=3D
per the output I received. I didn&#39;t attach the output because it is rea=
=3D
lly long but, I can show the last RMS Force and Displacement values. They a=
=3D
re as follows:</div><div><br></div><div><div>Item =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 Value =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0Threshold =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0Converged?</div><u></u>=3DC2=3DA0Maximum Force =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.030490 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 0.000450 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3DC2=3DA0=3D
<u></u></div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Force =3DC2=3DA0 =3DC=
2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.004366 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.000300 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA=
0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 NO=3DC2=3DA0</div><div>=3DC2=3D
=3DA0Maximum Displacement =3DC2=3DA0 =3DC2=3DA0 0.372605 =3DC2=3DA0 =3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0 =3DC2=3DA0 0.001800 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =
=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D
=3DC2=3DA0NO=3DC2=3DA0</div><div>=3DC2=3DA0RMS =3DC2=3DA0 =3DC2=3DA0 Displa=
cement =3DC2=3DA0 =3DC2=3DA0=3D
 0.068999 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA00.0=3D
01200 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3D=
C2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0=3D
 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3D=
A0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 NO=3D
=3DC2=3DA0</div><div>=3DC2=3DA0Predicted change in Energy=3D3D-6.415468D-03=
</div><u></u>=3DC2=3DA0<u></u></div><div>I am really thankful to you for th=
e information you provi=3D
ded and will try to implement these techniques you told me in your previous=
=3D
 email.</div></span></blockquote><u></u></div><span class=3D""><div><br></d=
iv><div>Many Thanks and Regards</div><div><u></u><u></u></div><div>Mallika =
Khare</div><div><br></div><div><br></div><div><br><div><br></div></div></sp=
an><div><div><div><br><div><span class=3D"">On Thu, Aug 13, 2015 a=3D
t 2:39 PM, Igors Mihailovs igors.mihailovs0-$-<a>gmail.com</a> <span dir=3D=
"3D&quot;ltr&quot;">&lt;<a>owner-chemistry:_:ccl.net</a>&gt;=3D
</span> wrote:<br></span><blockquote><div dir=3D"3D&quot;ltr&quot;"><div><u=
></u><div>Dear Mallika,<br><br></div>At which exactly part of calculation d=
oes =3D
it terminate? From Your output (which is just some last lines in file) nobo=
=3D
dy is able to determine whether this is SCF convergence failure or Geometry=
=3D
 optimization failure, or something else...<br><br><u></u></div>If it is ge=
ometry =3D
optimization that does not converge, You can probably increase MaxCycle of =
=3D
it, too, not just for SCF: Opt=3D3D(QST3,NoEigenTest,MaxCyc=3D3D2048). Also=
 (an=3D
d better), Opt=3D3DCalcFC might have helped =3DE2=3D80=3D93 as You are requ=
esting f=3D
requency calculation after the Opt, I assume You have resources for it. To =
=3D
use it, determine the step where Your calculation was most close to converg=
=3D
ence, e. g. by using this command (stolen from &quot;Exploring Chemistry wi=
=3D
th Electronic Structure Methods&quot; by Foresman and Frisch):<br><br><div>=
egrep &#39;out of|SCF Don|Converged| NO | YES | exceeded&#39; your-ou=3D
tput-file | grep -v &#39;\\\\&#39;<br><br></div><div>and choosing the step =
=3D
with the least values; then adding to Your next input file keyword Geom=3D3=
D(=3D
Check,Step=3D3DN) where N is number of the best step. And Opt=3D3D(QST3,NoE=
igen=3D
Test,MaxCyc=3D3D2048,CalcFC).</div><div><br>It is also quite convenient to =
us=3D
e XQC or YQC instead of QC nowadays: XQC is using quadratic algorithm only =
=3D
if regular SCF does not converge, whereas YQC is doing steepest descent fol=
=3D
lowing by regular SCF and only if the last fails does QC (however, YQC does=
=3D
 not work in all cases, see, e. g. <a>http://ccl.net/cgi-bin/ccl/mess=3D
age-new?2015+05+30+001</a>). Sometimes SCF=3D3DFermi helps, too. See <a>htt=
p://www.ccl.net/cca/documents/dyoung/topics-orig/converge.=3D
html</a> for further options.<br></div><br><div>With =3D
best wishes,<br><div><div><div dir=3D"3D&quot;ltr&quot;"><div><div dir=3D"3=
D&quot;ltr&quot;"><div>Igors=3D
 Mihailovs (engineer)<br></div><span class=3D""><div>Institute of Solid Sta=
te Physics<br><div>University of Latvia<br></div><div><br></div></div></spa=
n></div></div></div>
<br><div><div><div>2015-08-13 19:19 GMT+03:00 Mallika=3D
 Khare <a>mkhare__mtu.edu=3D
</a> <span dir=3D"3D&quot;ltr&quot;">&lt;<a>owner-chemistry]^[ccl.net</a>&g=
t;</span>:<br></div></div>&lt;=3D
blockquote class=3D3D&quot;gmail_quote&quot; style=3D3D&quot;margin:0 0 0 .=
8ex;border-left:1px=3D
 #ccc solid;padding-left:1ex&quot;&gt;<div><div><br>
Sent to CCL by: &quot;Mallika=3DC2=3DA0 Khare&quot; [mkhare- -<a rel=3D"3D&=
quot;noreferrer&quot;">mtu.edu</a>]<span class=3D""><br>
Hello<br>
I am struggling hard to get my job terminated. But, at this point I<br></sp=
an>
couldn&#39;t figure out the reason for this error stated below. I checked b=
=3D
y<br>
increasing the maxcycle of SCF,increasing the memory and also checked my<u>=
</u>
checkpoint file but even then it is not optimized.(Using Geom=3D3DAllCheck<=
u></u>
also makes no difference)<span class=3D""><br>
I would be very thankful if anyone can help me with this problem.<br>
Thanks and Regards<br>
Malllika Khare<br></span>
mkhare[A]<a rel=3D"3D&quot;noreferrer&quot;">mt=3D
u.edu</a><br>
<br>
Input<br>
%nprocshared=3D3D12<br>
%mem=3D3D30GB<br>
%OldChk=3D3Dfilename.chk<br>
%Chk=3D3Dfilename.chk<br>
#p opt=3D3D(qst3,noeigentest) freq oniom(b3lyp/3-21+g*:b3lyp/sto-3g*:pm3)<b=
r>
scf=3D3D(qc,tight,maxcycle=3D3D6500)<br>
geom=3D3Dconnectivity<span class=3D""><br>
<br>
Output<br>
Error termination request processed by link 9999.<br></span>
=3DC2=3DA0Error termination via Lnk1e in /share/apps/gaussian/D01/g09/l9999=
.exe=3D
 at<span class=3D""><br>
Wed Aug 12 09:49:37 2015.<br></span>
=3DC2=3DA0Job cpu time:=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA03 days=3D=
C2=3DA0 5 hours 47 minut=3D
es=3DC2=3DA0 0.4 seconds.<br>
=3DC2=3DA0File lengths (MBytes):=3DC2=3DA0 RWF=3D3D=3DC2=3DA0 =3DC2=3DA0 15=
0 Int=3D3D=3DC2=3DA0 =3DC2=3D
=3DA0 =3DC2=3DA0 0 D2E=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 0 Chk=3D3D=3DC2=
=3DA0 =3DC2=3DA0 =3DC2=3DA070<br>
Scr=3D3D=3DC2=3DA0 =3DC2=3DA0 =3DC2=3DA0 2<br>
Error: segmentation violation<br>
=3DC2=3DA0 =3DC2=3DA0rax 0000000000000000, rbx ffffffffffffffff, rcx ffffff=
ffffffff=3D
ff<br>
=3DC2=3DA0 =3DC2=3DA0rdx 000000000002a8ac, rsp 00007fffffffa168, rbp 00007f=
ffffffa6=3D
e0<br>
=3DC2=3DA0 =3DC2=3DA0rsi 000000000000000b, rdi 000000000002a8ac, r8=3DC2=3D=
A0 00002aaaa=3D
aaaf620<br>
=3DC2=3DA0 =3DC2=3DA0r9=3DC2=3DA0 0000000000000000, r10 00007fffffff9ef0, r=
11 000000000=3D
0000202<br>
=3DC2=3DA0 =3DC2=3DA0r12 0000000000000000, r13 0000000000000000, r14 00007f=
ffffffa7=3D
28<br>
=3DC2=3DA0 =3DC2=3DA0r15 00000000000003e6<br>
=3DC2=3DA0 --- traceback not available<br>
<br>
<br>
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