CCL:G: D2PCM-2 allocation failure
- From: <eurisco1~~pochta.ru>
- Subject: CCL:G: D2PCM-2 allocation failure
- Date: Mon, 6 Feb 2012 00:01:41 +0400
Sent to CCL by: [eurisco1++pochta.ru]
Dear Tan,
You have specified too low amount of RAM. You need to increase it. For
instance, %mem=1000Mb
Sincerely,
Ol Ga
-----Исходное
сообщение-----
From: phamphat tan phamptan864()yahoo.com.vn
Sent: Sunday, February 05, 2012 1:31 PM
To: Ga, Ol
Subject: CCL:G: D2PCM-2 allocation failure
Sent to CCL by: phamphat tan [phamptan864^yahoo.com.vn]
Dear sir,
I am Tan, Viet Nam,
I use Gaussian03 program to study SN2 reaction MeBr+anion MeO in MeOH.
I encountered 1 mistake when calculating TS by QST2, then Berny, then IR
(the result following):
Thanks very much about help me.
Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003
02-Feb-2012
*********************************************
%chk=ts-a.chk
%mem=6MW
%nproc=1
Will use up to
1 processors via shared memory.
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
# opt=(calcfc,ts)
rb3lyp/6-31+g(d) scrf=(solvent=methanol) nosymm geom
=connectivity
scf=tight
----------------------------------------------------------------------
1/5=1,10=4,14=-1,18=20,26=3,38=1,57=2/1,3;
2/9=110,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2201,71=2,72=3,74=-5/1,2,3;
4/7=1/1;
5/5=2,32=2,38=5,53=3/2;
8/6=4,10=90,11=11,27=262144000/1;
11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10;
10/6=1,7=6,31=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/10=1,18=20,25=1,30=1/1,2,3,16;
1/5=1,10=4,14=-1,18=20/3(1);
99//99;
2/9=110,15=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3;
4/5=5,7=1,16=3/1;
5/5=2,32=2,38=5,53=3/2;
7/30=1/1,2,3,16;
1/5=1,14=-1,18=20/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card
Required
-------------------
Symbolic Z-matrix:
Charge = -1
Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
Br 1 B4 4 A3 3 D2 0
O 1 B5 4 A4 3 D3 0
C 6 B6 1 A5 4 D4 0
H 7 B7 6 A6 1 D5 0
H 7 B8 6 A7 1 D6 0
H 7 B9 6 A8 1 D7 0
..
Approx polarizability: 68.998 -33.312 358.499 1.533 -18.429 70.340
D1PCM: PCM CHGder
1st derivatives, ID1Alg=0 FixD1E=F DoIter=F I1PDM=0.
D2PCM: PCM 2nd derivatives, FixD2E=F I1PDM=0.
D2PCM-2 allocation failure: iend,mxcore= 10200134 6262585
Error termination via Lnk1e in C:\G03W\l701.exe at Thu Feb 02 12:47:48 2012.
Job cpu time: 0 days 0 hours 13 minutes 44.0 seconds.
File lengths
(MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 8 Scr= 1
Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003
02-Feb-2012
*********************************************
%chk=ts-a.chk
%mem=6MW
%nproc=1
Will use up to
1 processors via shared memory.
Default route: MaxDisk=2000MB
----------------------------------------------------------------------
# opt=qst2
rb3lyp/6-31+g(d) scrf=(solvent=methanol) nosymm geom=connec
tivity scf=tight
----------------------------------------------------------------------
1/5=1,14=-1,18=20,26=3,27=202,38=1,57=2/1,3;
2/9=110,15=1,17=6,18=5,40=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2201,71=1,72=3,74=-5/1,2,3;
4/7=1/1;
5/5=2,32=2,38=5,53=3/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/30=1/1,2,3,16;
1/5=1,14=-1,18=20,27=202/3(1);
99//99;
2/9=110,15=1/2;
3/5=1,6=6,7=11,11=2,16=1,25=1,30=1,70=2205,71=1,72=3,74=-5/1,2,3;
4/5=5,7=1,16=3/1;
5/5=2,32=2,38=5,53=3/2;
7/30=1/1,2,3,16;
1/5=1,14=-1,18=20,27=202/3(-5);
2/9=110,15=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
-------------------
Title Card
Required
-------------------
Symbolic Z-matrix:
Charge = -1
Multiplicity = 1
C
H 1 B1
H 1 B2 2 A1
H 1 B3 2 A2 3 D1 0
Br 1 B4 4 A3 3 D2 0
O 1 B5 4 A4 3 D3 0
C 6 B6 1 A5 4 D4 0
H 7 B7 6 A6 1 D5 0
H 7 B8 6 A7 1 D6 0
H 7 B9 6 A8 1 D7 0http://www.ccl.net/cgi-bin/ccl/send_ccl_messagehttp-:-//www.ccl.net/chemistry/sub_unsub.shtmlhttp-:-//www.ccl.net/spammers.txt