From owner-chemistry@ccl.net Wed Jan  9 23:01:00 2013
From: "ashley chen huijia_15#yahoo.com" <owner-chemistry . server.ccl.net>
To: CCL
Subject: CCL:G: Locating a transition state with QST3 in Gaussian
Message-Id: <-48050-130109224814-9560-GyuDu+/fWHKSE7wpl7drag . server.ccl.net>
X-Original-From: ashley chen <huijia_15[*]yahoo.com>
Content-Type: multipart/alternative; boundary="2118110249-735920180-1357789684=:72592"
Date: Thu, 10 Jan 2013 11:48:04 +0800 (SGT)
MIME-Version: 1.0


Sent to CCL by: ashley chen [huijia_15/a\yahoo.com]
--2118110249-735920180-1357789684=:72592
Content-Type: text/plain; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

Hi all,=A0=0A=0AI am trying to find an approximation of transition state of=
 a particular structure using QST3 in Gaussian:=A0=0A=0A#p opt=3D(QST3,Calc=
All,NRScale,modredundant) b3lyp nosymm aug-cc-pvtz scf=3D(tight,MaxCycles=
=3D1000)=0A=0A=0AThe job terminated with an error saying:=A0=0A=0A=A0QST in=
 optimization variable space.=0A=A0Eigenvectors 1 and =A0 4 swapped, overla=
p=3D =A00.8126=0A=A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 =A0 Tangent =
=A0 TS vect =A0// Eig F =A0Eigenval=0A=A0 =A01 =A0 =A0 =A0 =A0 X1 =A0 =A0 =
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0001000.00000=0A=A0RFO step: =A0Lambda0=3D8.582397498D-03 Lambda=3D 5.62744=
033D-03.=0A=A0Inconsistency: =A0ModMin=3D =A0 2 Eigenvalue=3D 1.77149036D-0=
3.=0A=A0Error termination via Lnk1e in /share/gaussian/g09-A.02/linda/amd64=
/g09/l103.exe at Wed Jan =A09 11:08:13 2013.=0A=A0Job cpu time: =A09 days =
=A01 hours 21 minutes =A07.3 seconds.=0A=A0File lengths (MBytes): =A0RWF=3D=
 =A0 =A0291 Int=3D =A0 =A0 =A00 D2E=3D =A0 =A0 =A00 Chk=3D =A0 =A0 16 Scr=
=3D =A0 =A0 =A01=0A=0A=0ACan anyone provide me with any advice on why this =
error arises and how to get about this problem? Thank you in advance!=0A=0A=
Regards,=A0=0AAshley=A0
--2118110249-735920180-1357789684=:72592
Content-Type: text/html; charset=iso-8859-1
Content-Transfer-Encoding: quoted-printable

<html><body><div style=3D"color:#000; background-color:#fff; font-family:ar=
ial, helvetica, sans-serif;font-size:10pt"><div style=3D"font-family: arial=
, helvetica, sans-serif; font-size: 10pt;">Hi all,&nbsp;</div><div style=3D=
"font-family: arial, helvetica, sans-serif; font-size: 10pt;"><br></div><di=
v style=3D"font-family: arial, helvetica, sans-serif; font-size: 13px; colo=
r: rgb(0, 0, 0); background-color: transparent; font-style: normal;">I am t=
rying to find an approximation of transition state of a particular structur=
e using QST3 in Gaussian:&nbsp;</div><div style=3D"font-family: arial, helv=
etica, sans-serif; font-size: 13px; color: rgb(0, 0, 0); background-color: =
transparent; font-style: normal;"><br></div><div style=3D"background-color:=
 transparent;"><font face=3D"arial, helvetica, sans-serif" size=3D"2">#p op=
t=3D(QST3,CalcAll,NRScale,modredundant) b3lyp nosymm aug-cc-pvtz scf=3D(tig=
ht,MaxCycles=3D1000)</font><br></div><div style=3D"background-color: transp=
arent; color:
 rgb(0, 0, 0); font-size: 16px; font-family: 'Times New Roman'; font-style:=
 normal;"><font face=3D"arial, helvetica, sans-serif" size=3D"2"><br></font=
></div><div style=3D"background-color: transparent; color: rgb(0, 0, 0); fo=
nt-size: 13px; font-family: arial, helvetica, sans-serif; font-style: norma=
l;"><font face=3D"arial, helvetica, sans-serif" size=3D"2">The job terminat=
ed with an error saying:&nbsp;</font></div><div style=3D"background-color: =
transparent; color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helv=
etica, sans-serif; font-style: normal;"><font face=3D"arial, helvetica, san=
s-serif" size=3D"2"><br></font></div><div style=3D"background-color: transp=
arent; color: rgb(0, 0, 0); font-size: 13px; font-family: arial, helvetica,=
 sans-serif; font-style: normal;"><font face=3D"arial, helvetica, sans-seri=
f" size=3D"2"><div style=3D"background-color: transparent;">&nbsp;QST in op=
timization variable space.</div><div style=3D"background-color:
 transparent;">&nbsp;Eigenvectors 1 and &nbsp; 4 swapped, overlap=3D &nbsp;=
0.8126</div><div style=3D"background-color: transparent;">&nbsp; &nbsp; &nb=
sp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; &nbsp; Tangent =
&nbsp; TS vect &nbsp;// Eig F &nbsp;Eigenval</div><div style=3D"background-=
color: transparent;">&nbsp; &nbsp;1 &nbsp; &nbsp; &nbsp; &nbsp; X1 &nbsp; &=
nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00101 &nbsp; 0.00846</d=
iv><div style=3D"background-color: transparent;">&nbsp; &nbsp;2 &nbsp; &nbs=
p; &nbsp; &nbsp; Y1 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbs=
p; 0.00060 &nbsp; 0.00177</div><div style=3D"background-color: transparent;=
">&nbsp; &nbsp;3 &nbsp; &nbsp; &nbsp; &nbsp; Z1 &nbsp; &nbsp; &nbsp; &nbsp;=
 0.00000 &nbsp; 0.00000 &nbsp; 0.00008 &nbsp; 0.00532</div><div style=3D"ba=
ckground-color: transparent;">&nbsp; &nbsp;4 &nbsp; &nbsp; &nbsp; &nbsp; X2=
 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00674
 &nbsp;-0.00248</div><div style=3D"background-color: transparent;">&nbsp; &=
nbsp;5 &nbsp; &nbsp; &nbsp; &nbsp; Y2 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &=
nbsp; 0.00000 &nbsp;-0.00021 &nbsp; 0.01136</div><div style=3D"background-c=
olor: transparent;">&nbsp; &nbsp;6 &nbsp; &nbsp; &nbsp; &nbsp; Z2 &nbsp; &n=
bsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.00063 &nbsp; 0.02016</di=
v><div style=3D"background-color: transparent;">&nbsp; &nbsp;7 &nbsp; &nbsp=
; &nbsp; &nbsp; X6 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp=
;-0.00081 &nbsp; 0.02814</div><div style=3D"background-color: transparent;"=
>&nbsp; &nbsp;8 &nbsp; &nbsp; &nbsp; &nbsp; Y6 &nbsp; &nbsp; &nbsp; &nbsp; =
0.00000 &nbsp; 0.00000 &nbsp; 0.00009 &nbsp; 0.04971</div><div style=3D"bac=
kground-color: transparent;">&nbsp; &nbsp;9 &nbsp; &nbsp; &nbsp; &nbsp; Z6 =
&nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00051 &nbsp; 0.=
05351</div><div style=3D"background-color: transparent;">&nbsp; 10 &nbsp; &=
nbsp;
 &nbsp; &nbsp; X7 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;=
-0.00039 &nbsp; 0.05936</div><div style=3D"background-color: transparent;">=
&nbsp; 11 &nbsp; &nbsp; &nbsp; &nbsp; Y7 &nbsp; &nbsp; &nbsp; &nbsp; 0.0000=
0 &nbsp; 0.00000 &nbsp; 0.00034 &nbsp; 0.09092</div><div style=3D"backgroun=
d-color: transparent;">&nbsp; 12 &nbsp; &nbsp; &nbsp; &nbsp; Z7 &nbsp; &nbs=
p; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00086 &nbsp; 0.12596</div>=
<div style=3D"background-color: transparent;">&nbsp; 13 &nbsp; &nbsp; &nbsp=
; &nbsp; X8 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.001=
21 &nbsp; 0.18895</div><div style=3D"background-color: transparent;">&nbsp;=
 14 &nbsp; &nbsp; &nbsp; &nbsp; Y8 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbs=
p; 0.00000 &nbsp; 0.00017 &nbsp; 0.21761</div><div style=3D"background-colo=
r: transparent;">&nbsp; 15 &nbsp; &nbsp; &nbsp; &nbsp; Z8 &nbsp; &nbsp; &nb=
sp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.00034 &nbsp; 0.31387</div><div
 style=3D"background-color: transparent;">&nbsp; 16 &nbsp; &nbsp; &nbsp; &n=
bsp; X9 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00067 &=
nbsp; 0.34139</div><div style=3D"background-color: transparent;">&nbsp; 17 =
&nbsp; &nbsp; &nbsp; &nbsp; Y9 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0=
.00000 &nbsp;-0.00098 &nbsp; 0.43657</div><div style=3D"background-color: t=
ransparent;">&nbsp; 18 &nbsp; &nbsp; &nbsp; &nbsp; Z9 &nbsp; &nbsp; &nbsp; =
&nbsp; 0.00000 &nbsp; 0.00000 &nbsp;-0.00031 &nbsp; 0.76791</div><div style=
=3D"background-color: transparent;">&nbsp; 19 &nbsp; &nbsp; &nbsp; &nbsp; X=
13 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.000=
00</div><div style=3D"background-color: transparent;">&nbsp; 20 &nbsp; &nbs=
p; &nbsp; &nbsp; Y13 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbs=
p; 0.000001000.00000</div><div style=3D"background-color: transparent;">&nb=
sp; 21 &nbsp; &nbsp; &nbsp; &nbsp; Z13 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &=
nbsp;
 0.00000 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tran=
sparent;">&nbsp; 22 &nbsp; &nbsp; &nbsp; &nbsp; X14 &nbsp; &nbsp; &nbsp; &n=
bsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=3D"back=
ground-color: transparent;">&nbsp; 23 &nbsp; &nbsp; &nbsp; &nbsp; Y14 &nbsp=
; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div>=
<div style=3D"background-color: transparent;">&nbsp; 24 &nbsp; &nbsp; &nbsp=
; &nbsp; Z14 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000=
001000.00000</div><div style=3D"background-color: transparent;">&nbsp; 25 &=
nbsp; &nbsp; &nbsp; &nbsp; X15 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.=
00000 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transpa=
rent;">&nbsp; 26 &nbsp; &nbsp; &nbsp; &nbsp; Y15 &nbsp; &nbsp; &nbsp; &nbsp=
;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=3D"backgro=
und-color: transparent;">&nbsp; 27 &nbsp; &nbsp; &nbsp; &nbsp; Z15 &nbsp; &=
nbsp;
 &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div sty=
le=3D"background-color: transparent;">&nbsp; 28 &nbsp; &nbsp; &nbsp; &nbsp;=
 R1 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.0=
0000</div><div style=3D"background-color: transparent;">&nbsp; 29 &nbsp; &n=
bsp; &nbsp; &nbsp; R2 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &n=
bsp; 0.000001000.00000</div><div style=3D"background-color: transparent;">&=
nbsp; 30 &nbsp; &nbsp; &nbsp; &nbsp; R3 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000=
 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=3D"background-colo=
r: transparent;">&nbsp; 31 &nbsp; &nbsp; &nbsp; &nbsp; R4 &nbsp; &nbsp; &nb=
sp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=
=3D"background-color: transparent;">&nbsp; 32 &nbsp; &nbsp; &nbsp; &nbsp; R=
5 &nbsp; &nbsp; &nbsp; &nbsp;-0.03319 &nbsp;-0.01797 &nbsp; 0.000001000.000=
00</div><div style=3D"background-color: transparent;">&nbsp; 33 &nbsp; &nbs=
p;
 &nbsp; &nbsp; R6 &nbsp; &nbsp; &nbsp; &nbsp;-0.00291 &nbsp; 0.00510 &nbsp;=
 0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp=
; 34 &nbsp; &nbsp; &nbsp; &nbsp; R7 &nbsp; &nbsp; &nbsp; &nbsp; 0.12020 &nb=
sp;-0.05826 &nbsp; 0.000001000.00000</div><div style=3D"background-color: t=
ransparent;">&nbsp; 35 &nbsp; &nbsp; &nbsp; &nbsp; R8 &nbsp; &nbsp; &nbsp; =
&nbsp;-0.35448 &nbsp; 0.50214 &nbsp; 0.000001000.00000</div><div style=3D"b=
ackground-color: transparent;">&nbsp; 36 &nbsp; &nbsp; &nbsp; &nbsp; R9 &nb=
sp; &nbsp; &nbsp; &nbsp;-0.29672 &nbsp; 0.18895 &nbsp; 0.000001000.00000</d=
iv><div style=3D"background-color: transparent;">&nbsp; 37 &nbsp; &nbsp; &n=
bsp; &nbsp; R10 &nbsp; &nbsp; &nbsp; -0.56285 &nbsp; 0.38979 &nbsp; 0.00000=
1000.00000</div><div style=3D"background-color: transparent;">&nbsp; 38 &nb=
sp; &nbsp; &nbsp; &nbsp; R11 &nbsp; &nbsp; &nbsp; &nbsp;0.00240 &nbsp; 0.01=
357 &nbsp; 0.000001000.00000</div><div style=3D"background-color:
 transparent;">&nbsp; 39 &nbsp; &nbsp; &nbsp; &nbsp; R12 &nbsp; &nbsp; &nbs=
p; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=3D=
"background-color: transparent;">&nbsp; 40 &nbsp; &nbsp; &nbsp; &nbsp; R13 =
&nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000<=
/div><div style=3D"background-color: transparent;">&nbsp; 41 &nbsp; &nbsp; =
&nbsp; &nbsp; R14 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; =
0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp;=
 42 &nbsp; &nbsp; &nbsp; &nbsp; R15 &nbsp; &nbsp; &nbsp; &nbsp;0.10834 &nbs=
p;-0.01187 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tr=
ansparent;">&nbsp; 43 &nbsp; &nbsp; &nbsp; &nbsp; R16 &nbsp; &nbsp; &nbsp; =
-0.02586 &nbsp; 0.01024 &nbsp; 0.000001000.00000</div><div style=3D"backgro=
und-color: transparent;">&nbsp; 44 &nbsp; &nbsp; &nbsp; &nbsp; A1 &nbsp; &n=
bsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><di=
v
 style=3D"background-color: transparent;">&nbsp; 45 &nbsp; &nbsp; &nbsp; &n=
bsp; A2 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.0000010=
00.00000</div><div style=3D"background-color: transparent;">&nbsp; 46 &nbsp=
; &nbsp; &nbsp; &nbsp; A3 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.0000=
0 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transparent=
;">&nbsp; 47 &nbsp; &nbsp; &nbsp; &nbsp; A4 &nbsp; &nbsp; &nbsp; &nbsp; 0.0=
0000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div style=3D"background-=
color: transparent;">&nbsp; 48 &nbsp; &nbsp; &nbsp; &nbsp; A5 &nbsp; &nbsp;=
 &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div st=
yle=3D"background-color: transparent;">&nbsp; 49 &nbsp; &nbsp; &nbsp; &nbsp=
; A6 &nbsp; &nbsp; &nbsp; &nbsp; 0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.=
00000</div><div style=3D"background-color: transparent;">&nbsp; 50 &nbsp; &=
nbsp; &nbsp; &nbsp; A7 &nbsp; &nbsp; &nbsp; &nbsp; 0.00430 &nbsp; 0.00620 &=
nbsp;
 0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp=
; 51 &nbsp; &nbsp; &nbsp; &nbsp; A8 &nbsp; &nbsp; &nbsp; &nbsp; 0.00564 &nb=
sp;-0.03553 &nbsp; 0.000001000.00000</div><div style=3D"background-color: t=
ransparent;">&nbsp; 52 &nbsp; &nbsp; &nbsp; &nbsp; A9 &nbsp; &nbsp; &nbsp; =
&nbsp; 0.03200 &nbsp;-0.01339 &nbsp; 0.000001000.00000</div><div style=3D"b=
ackground-color: transparent;">&nbsp; 53 &nbsp; &nbsp; &nbsp; &nbsp; A10 &n=
bsp; &nbsp; &nbsp; &nbsp;0.01145 &nbsp;-0.00227 &nbsp; 0.000001000.00000</d=
iv><div style=3D"background-color: transparent;">&nbsp; 54 &nbsp; &nbsp; &n=
bsp; &nbsp; A11 &nbsp; &nbsp; &nbsp; -0.13057 &nbsp; 0.14248 &nbsp; 0.00000=
1000.00000</div><div style=3D"background-color: transparent;">&nbsp; 55 &nb=
sp; &nbsp; &nbsp; &nbsp; A12 &nbsp; &nbsp; &nbsp; &nbsp;0.05604 &nbsp;-0.06=
784 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transpare=
nt;">&nbsp; 56 &nbsp; &nbsp; &nbsp; &nbsp; A13 &nbsp; &nbsp; &nbsp; -0.0011=
3
 &nbsp;-0.07890 &nbsp; 0.000001000.00000</div><div style=3D"background-colo=
r: transparent;">&nbsp; 57 &nbsp; &nbsp; &nbsp; &nbsp; A14 &nbsp; &nbsp; &n=
bsp; &nbsp;0.09589 &nbsp; 0.00255 &nbsp; 0.000001000.00000</div><div style=
=3D"background-color: transparent;">&nbsp; 58 &nbsp; &nbsp; &nbsp; &nbsp; A=
15 &nbsp; &nbsp; &nbsp; &nbsp;0.07487 &nbsp;-0.00037 &nbsp; 0.000001000.000=
00</div><div style=3D"background-color: transparent;">&nbsp; 59 &nbsp; &nbs=
p; &nbsp; &nbsp; A16 &nbsp; &nbsp; &nbsp; &nbsp;0.05632 &nbsp;-0.02602 &nbs=
p; 0.000001000.00000</div><div style=3D"background-color: transparent;">&nb=
sp; 60 &nbsp; &nbsp; &nbsp; &nbsp; A17 &nbsp; &nbsp; &nbsp; -0.03104 &nbsp;=
 0.04693 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tran=
sparent;">&nbsp; 61 &nbsp; &nbsp; &nbsp; &nbsp; A18 &nbsp; &nbsp; &nbsp; -0=
.03008 &nbsp;-0.01685 &nbsp; 0.000001000.00000</div><div style=3D"backgroun=
d-color: transparent;">&nbsp; 62 &nbsp; &nbsp; &nbsp; &nbsp; A19 &nbsp; &nb=
sp;
 &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.00000</div><div sty=
le=3D"background-color: transparent;">&nbsp; 63 &nbsp; &nbsp; &nbsp; &nbsp;=
 A20 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &nbsp; 0.000001000.0=
0000</div><div style=3D"background-color: transparent;">&nbsp; 64 &nbsp; &n=
bsp; &nbsp; &nbsp; A21 &nbsp; &nbsp; &nbsp; &nbsp;0.00000 &nbsp; 0.00000 &n=
bsp; 0.000001000.00000</div><div style=3D"background-color: transparent;">&=
nbsp; 65 &nbsp; &nbsp; &nbsp; &nbsp; A22 &nbsp; &nbsp; &nbsp; &nbsp;0.04953=
 &nbsp;-0.03930 &nbsp; 0.000001000.00000</div><div style=3D"background-colo=
r: transparent;">&nbsp; 66 &nbsp; &nbsp; &nbsp; &nbsp; A23 &nbsp; &nbsp; &n=
bsp; -0.05113 &nbsp; 0.04399 &nbsp; 0.000001000.00000</div><div style=3D"ba=
ckground-color: transparent;">&nbsp; 67 &nbsp; &nbsp; &nbsp; &nbsp; A24 &nb=
sp; &nbsp; &nbsp; -0.03569 &nbsp; 0.04759 &nbsp; 0.000001000.00000</div><di=
v style=3D"background-color: transparent;">&nbsp; 68 &nbsp; &nbsp; &nbsp; &=
nbsp;
 A25 &nbsp; &nbsp; &nbsp; &nbsp;0.07915 &nbsp;-0.05162 &nbsp; 0.000001000.0=
0000</div><div style=3D"background-color: transparent;">&nbsp; 69 &nbsp; &n=
bsp; &nbsp; &nbsp; A26 &nbsp; &nbsp; &nbsp; -0.04296 &nbsp; 0.00420 &nbsp; =
0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp;=
 70 &nbsp; &nbsp; &nbsp; &nbsp; A27 &nbsp; &nbsp; &nbsp; &nbsp;0.05698 &nbs=
p;-0.07154 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tr=
ansparent;">&nbsp; 71 &nbsp; &nbsp; &nbsp; &nbsp; A28 &nbsp; &nbsp; &nbsp; =
&nbsp;0.08994 &nbsp;-0.14083 &nbsp; 0.000001000.00000</div><div style=3D"ba=
ckground-color: transparent;">&nbsp; 72 &nbsp; &nbsp; &nbsp; &nbsp; A29 &nb=
sp; &nbsp; &nbsp; &nbsp;0.09296 &nbsp;-0.11709 &nbsp; 0.000001000.00000</di=
v><div style=3D"background-color: transparent;">&nbsp; 73 &nbsp; &nbsp; &nb=
sp; &nbsp; D1 &nbsp; &nbsp; &nbsp; &nbsp; 0.05616 &nbsp;-0.18436 &nbsp; 0.0=
00001000.00000</div><div style=3D"background-color: transparent;">&nbsp; 74
 &nbsp; &nbsp; &nbsp; &nbsp; D2 &nbsp; &nbsp; &nbsp; &nbsp; 0.03371 &nbsp;-=
0.15956 &nbsp; 0.000001000.00000</div><div style=3D"background-color: trans=
parent;">&nbsp; 75 &nbsp; &nbsp; &nbsp; &nbsp; D3 &nbsp; &nbsp; &nbsp; &nbs=
p;-0.08783 &nbsp;-0.00765 &nbsp; 0.000001000.00000</div><div style=3D"backg=
round-color: transparent;">&nbsp; 76 &nbsp; &nbsp; &nbsp; &nbsp; D4 &nbsp; =
&nbsp; &nbsp; &nbsp; 0.05616 &nbsp;-0.18436 &nbsp; 0.000001000.00000</div><=
div style=3D"background-color: transparent;">&nbsp; 77 &nbsp; &nbsp; &nbsp;=
 &nbsp; D5 &nbsp; &nbsp; &nbsp; &nbsp; 0.03371 &nbsp;-0.15956 &nbsp; 0.0000=
01000.00000</div><div style=3D"background-color: transparent;">&nbsp; 78 &n=
bsp; &nbsp; &nbsp; &nbsp; D6 &nbsp; &nbsp; &nbsp; &nbsp;-0.08783 &nbsp;-0.0=
0765 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transpar=
ent;">&nbsp; 79 &nbsp; &nbsp; &nbsp; &nbsp; D7 &nbsp; &nbsp; &nbsp; &nbsp; =
0.05616 &nbsp;-0.18436 &nbsp; 0.000001000.00000</div><div
 style=3D"background-color: transparent;">&nbsp; 80 &nbsp; &nbsp; &nbsp; &n=
bsp; D8 &nbsp; &nbsp; &nbsp; &nbsp; 0.03371 &nbsp;-0.15956 &nbsp; 0.0000010=
00.00000</div><div style=3D"background-color: transparent;">&nbsp; 81 &nbsp=
; &nbsp; &nbsp; &nbsp; D9 &nbsp; &nbsp; &nbsp; &nbsp;-0.08783 &nbsp;-0.0076=
5 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transparent=
;">&nbsp; 82 &nbsp; &nbsp; &nbsp; &nbsp; D10 &nbsp; &nbsp; &nbsp; -0.02103 =
&nbsp;-0.00224 &nbsp; 0.000001000.00000</div><div style=3D"background-color=
: transparent;">&nbsp; 83 &nbsp; &nbsp; &nbsp; &nbsp; D11 &nbsp; &nbsp; &nb=
sp; -0.00245 &nbsp;-0.04518 &nbsp; 0.000001000.00000</div><div style=3D"bac=
kground-color: transparent;">&nbsp; 84 &nbsp; &nbsp; &nbsp; &nbsp; D12 &nbs=
p; &nbsp; &nbsp; &nbsp;0.00827 &nbsp;-0.06189 &nbsp; 0.000001000.00000</div=
><div style=3D"background-color: transparent;">&nbsp; 85 &nbsp; &nbsp; &nbs=
p; &nbsp; D13 &nbsp; &nbsp; &nbsp; &nbsp;0.02087 &nbsp;-0.02422 &nbsp;
 0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp=
; 86 &nbsp; &nbsp; &nbsp; &nbsp; D14 &nbsp; &nbsp; &nbsp; &nbsp;0.06566 &nb=
sp; 0.00625 &nbsp; 0.000001000.00000</div><div style=3D"background-color: t=
ransparent;">&nbsp; 87 &nbsp; &nbsp; &nbsp; &nbsp; D15 &nbsp; &nbsp; &nbsp;=
 -0.04372 &nbsp; 0.06623 &nbsp; 0.000001000.00000</div><div style=3D"backgr=
ound-color: transparent;">&nbsp; 88 &nbsp; &nbsp; &nbsp; &nbsp; D16 &nbsp; =
&nbsp; &nbsp; &nbsp;0.00108 &nbsp; 0.09670 &nbsp; 0.000001000.00000</div><d=
iv style=3D"background-color: transparent;">&nbsp; 89 &nbsp; &nbsp; &nbsp; =
&nbsp; D17 &nbsp; &nbsp; &nbsp; -0.07642 &nbsp; 0.11164 &nbsp; 0.000001000.=
00000</div><div style=3D"background-color: transparent;">&nbsp; 90 &nbsp; &=
nbsp; &nbsp; &nbsp; D18 &nbsp; &nbsp; &nbsp; -0.03162 &nbsp; 0.14211 &nbsp;=
 0.000001000.00000</div><div style=3D"background-color: transparent;">&nbsp=
; 91 &nbsp; &nbsp; &nbsp; &nbsp; D19 &nbsp; &nbsp; &nbsp; &nbsp;0.00330 &nb=
sp;
 0.05037 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tran=
sparent;">&nbsp; 92 &nbsp; &nbsp; &nbsp; &nbsp; D20 &nbsp; &nbsp; &nbsp; &n=
bsp;0.23047 &nbsp;-0.19626 &nbsp; 0.000001000.00000</div><div style=3D"back=
ground-color: transparent;">&nbsp; 93 &nbsp; &nbsp; &nbsp; &nbsp; D21 &nbsp=
; &nbsp; &nbsp; &nbsp;0.07370 &nbsp; 0.03484 &nbsp; 0.000001000.00000</div>=
<div style=3D"background-color: transparent;">&nbsp; 94 &nbsp; &nbsp; &nbsp=
; &nbsp; D22 &nbsp; &nbsp; &nbsp; &nbsp;0.35212 &nbsp;-0.14164 &nbsp; 0.000=
001000.00000</div><div style=3D"background-color: transparent;">&nbsp; 95 &=
nbsp; &nbsp; &nbsp; &nbsp; D23 &nbsp; &nbsp; &nbsp; -0.00227 &nbsp;-0.06036=
 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transparent;=
">&nbsp; 96 &nbsp; &nbsp; &nbsp; &nbsp; D24 &nbsp; &nbsp; &nbsp; -0.01366 &=
nbsp; 0.02233 &nbsp; 0.000001000.00000</div><div style=3D"background-color:=
 transparent;">&nbsp; 97 &nbsp; &nbsp; &nbsp; &nbsp; D25 &nbsp; &nbsp; &nbs=
p;
 -0.09794 &nbsp; 0.07959 &nbsp; 0.000001000.00000</div><div style=3D"backgr=
ound-color: transparent;">&nbsp; 98 &nbsp; &nbsp; &nbsp; &nbsp; D26 &nbsp; =
&nbsp; &nbsp; -0.10822 &nbsp; 0.07520 &nbsp; 0.000001000.00000</div><div st=
yle=3D"background-color: transparent;">&nbsp; 99 &nbsp; &nbsp; &nbsp; &nbsp=
; D27 &nbsp; &nbsp; &nbsp; -0.02550 &nbsp; 0.00322 &nbsp; 0.000001000.00000=
</div><div style=3D"background-color: transparent;">&nbsp;100 &nbsp; &nbsp;=
 &nbsp; &nbsp; D28 &nbsp; &nbsp; &nbsp; -0.10978 &nbsp; 0.06048 &nbsp; 0.00=
0001000.00000</div><div style=3D"background-color: transparent;">&nbsp;101 =
&nbsp; &nbsp; &nbsp; &nbsp; D29 &nbsp; &nbsp; &nbsp; -0.12006 &nbsp; 0.0560=
9 &nbsp; 0.000001000.00000</div><div style=3D"background-color: transparent=
;">&nbsp;102 &nbsp; &nbsp; &nbsp; &nbsp; D30 &nbsp; &nbsp; &nbsp; &nbsp;0.0=
0927 &nbsp;-0.01720 &nbsp; 0.000001000.00000</div><div style=3D"background-=
color: transparent;">&nbsp;103 &nbsp; &nbsp; &nbsp; &nbsp; D31 &nbsp; &nbsp=
;
 &nbsp; -0.07501 &nbsp; 0.04006 &nbsp; 0.000001000.00000</div><div style=3D=
"background-color: transparent;">&nbsp;104 &nbsp; &nbsp; &nbsp; &nbsp; D32 =
&nbsp; &nbsp; &nbsp; -0.08529 &nbsp; 0.03567 &nbsp; 0.000001000.00000</div>=
<div style=3D"background-color: transparent;">&nbsp;105 &nbsp; &nbsp; &nbsp=
; &nbsp; D33 &nbsp; &nbsp; &nbsp; -0.17949 &nbsp; 0.27400 &nbsp; 0.00000100=
0.00000</div><div style=3D"background-color: transparent;">&nbsp;106 &nbsp;=
 &nbsp; &nbsp; &nbsp; D34 &nbsp; &nbsp; &nbsp; -0.16466 &nbsp; 0.27714 &nbs=
p; 0.000001000.00000</div><div style=3D"background-color: transparent;">&nb=
sp;107 &nbsp; &nbsp; &nbsp; &nbsp; D35 &nbsp; &nbsp; &nbsp; -0.03839 &nbsp;=
 0.02468 &nbsp; 0.000001000.00000</div><div style=3D"background-color: tran=
sparent;">&nbsp;108 &nbsp; &nbsp; &nbsp; &nbsp; D36 &nbsp; &nbsp; &nbsp; &n=
bsp;0.06600 &nbsp;-0.02168 &nbsp; 0.000001000.00000</div><div style=3D"back=
ground-color: transparent;">&nbsp;109 &nbsp; &nbsp; &nbsp; &nbsp; D37 &nbsp=
;
 &nbsp; &nbsp; &nbsp;0.08083 &nbsp;-0.01854 &nbsp; 0.000001000.00000</div><=
div style=3D"background-color: transparent;">&nbsp;RFO step: &nbsp;Lambda0=
=3D8.582397498D-03 Lambda=3D 5.62744033D-03.</div><div style=3D"background-=
color: transparent;">&nbsp;Inconsistency: &nbsp;ModMin=3D &nbsp; 2 Eigenval=
ue=3D 1.77149036D-03.</div><div style=3D"background-color: transparent;">&n=
bsp;Error termination via Lnk1e in /share/gaussian/g09-A.02/linda/amd64/g09=
/l103.exe at Wed Jan &nbsp;9 11:08:13 2013.</div><div style=3D"background-c=
olor: transparent;">&nbsp;Job cpu time: &nbsp;9 days &nbsp;1 hours 21 minut=
es &nbsp;7.3 seconds.</div><div style=3D"background-color: transparent;">&n=
bsp;File lengths (MBytes): &nbsp;RWF=3D &nbsp; &nbsp;291 Int=3D &nbsp; &nbs=
p; &nbsp;0 D2E=3D &nbsp; &nbsp; &nbsp;0 Chk=3D &nbsp; &nbsp; 16 Scr=3D &nbs=
p; &nbsp; &nbsp;1</div><div style=3D"color: rgb(0, 0, 0); font-family: aria=
l, helvetica, sans-serif; font-size: 13px; font-style: normal;"><br></div><=
div style=3D"color: rgb(0,
 0, 0); font-family: arial, helvetica, sans-serif; font-size: 13px; font-st=
yle: normal;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family: ari=
al, helvetica, sans-serif; font-size: 13px; font-style: normal;">Can anyone=
 provide me with any advice on why this error arises and how to get about t=
his problem? Thank you in advance!</div><div style=3D"color: rgb(0, 0, 0); =
font-family: arial, helvetica, sans-serif; font-size: 13px; font-style: nor=
mal;"><br></div><div style=3D"color: rgb(0, 0, 0); font-family: arial, helv=
etica, sans-serif; font-size: 13px; font-style: normal;">Regards,&nbsp;</di=
v><div style=3D"color: rgb(0, 0, 0); font-family: arial, helvetica, sans-se=
rif; font-size: 13px; font-style: normal;">Ashley&nbsp;</div></font></div><=
/div></body></html>
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