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out文件是这样的
Entering Gaussian System, Link 0=g09
Input=RP2B09-ADMP.com
Output=RP2B09-ADMP.out
Initial command:
/home/RD2/g09/l1.exe "/home/RD2/g09_tmp/Gau-427538.inp" -scrdir="/home/RD2/g09_tmp/"
Entering Link 1 = /home/RD2/g09/l1.exe PID= 427539.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2015,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision E.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevE.01 30-Nov-2015
23-Aug-2021
******************************************
%chk=RRP2B09.chk
%nprocshared=5
Will use up to 5 processors via shared memory.
%mem=10GB
----------------------------------------------------------------------
#p b3lyp/6-31g(d) admp=(maxpoint=1000, NKE=100000) geom=allcheck guess
=read
----------------------------------------------------------------------
1/14=-1,26=3,29=20007,38=1,42=1000,73=100000/1,21;
2/12=2,29=2,40=1/2;
3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,65=-1,71=1,74=-5,89=400,90=600,116=-2/1,2,3;
4/5=1/1;
5/5=2,14=200,38=6/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1/1,2,3,16;
1/14=-1,26=3,42=1000,73=100000/21(2);
2/29=1/2;
99/12=1/99;
2/29=1/2;
3/5=1,6=6,7=1,11=2,14=-2,16=1,25=1,30=1,65=-1,71=1,74=-5,89=400,90=600/1,2,3;
5/5=2,14=100/2;
7/7=1/1,2,3,16;
1/14=-1,26=3,42=1000,73=100000/21(-4);
2/29=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1,12=1/99;
Leave Link 1 at Mon Aug 23 18:54:57 2021, MaxMem= 1342177280 cpu: 0.1
(Enter /home/RD2/g09/l101.exe)
Structure from the checkpoint file: "RRP2B09.chk"
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 101474976
dumping /fiocom/, unit = 1 NFiles = 15 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 596480 FType=2 FMxFil=10000
Number 0 501 502 598 801 989
Base 180736 43520 72192 76800 180224 44544
End 596480 44520 76297 76802 180230 64544
End1 596480 44544 76800 77312 180736 65024
Wr Pntr 180736 43520 72192 76800 180224 44544
Rd Pntr 180736 43520 72192 76800 180224 44544
Length 415744 1000 4105 2 6 20000
Number 991 992 993 994 995 996
Base 65536 65024 43008 40448 42496 41472
End 72098 65033 43208 40478 42516 41672
End1 72192 65536 43520 40960 43008 41984
Wr Pntr 65536 65024 43008 40448 42496 41472
Rd Pntr 72098 65033 43208 40478 42516 41672
Length 6562 9 200 30 20 200
Number 997 998 999
Base 41984 40960 77312
End 42058 41160 179816
End1 42496 41472 180224
Wr Pntr 41984 40960 77312
Rd Pntr 42058 41160 79816
Length 74 200 102504
dumping /fiocom/, unit = 2 NFiles = 1 SizExt = 0 WInBlk = 512
defal = F LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 512
defal = T LstWrd = 65536 FType=2 FMxFil=10000
Number 0
Base 40448
End 65536
End1 65536
Wr Pntr 40448
Rd Pntr 40448
Length 25088
FileIO operation on non-existent file.
FileIO: IOper= 2 IFilNo(1)=-20502 Len= 100 IPos= 4 Q= 101474976
Error termination in NtrErr:
NtrErr Called from FileIO. |
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发表于 Post on 2021-8-23 10:56:53
发表于 Post on 2024-2-9 17:43:55
