计算化学公社

标题: Gaussian计算时报错 [打印本页]

作者
Author: 文申的量子化学 时间: 2022-6-28 22:53
标题: Gaussian计算时报错
Entering Link 1 = D:\gaosijisuan\G16W\l1.exe PID=    13176.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 16 program.  It is based on
the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
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 16, Revision A.03,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone,
G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich,
J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian,
J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young,
F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone,
T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega,
G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda,
J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta,
F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin,
V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar,
J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi,
J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas,
J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.

******************************************
Gaussian 16:  EM64W-G16RevA.03 17-Dec-2016
            28-Jun-2022
******************************************
%chk=C:\Users\wenshendewo\Desktop\11211.chk
%mem=1500MB
-------------------------
# opt freq b3lyp/6-31g(d)
-------------------------
1/18=20,19=15,26=3,38=1/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4//1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
---
111
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
C                   1.35705  -0.46645  -0.58271
C                   1.35705 1.05656  -0.58271
C                   0.63909 1.56419 0.66082
C                   -0.79682 1.05655 0.66074
C                   -0.79675  -0.46644 0.66086
C                   -0.07886  -0.97408  -0.58271
O                   -0.13481  -0.93316 1.80524
O                   2.01723  -0.93327 0.56264
O                   1.29977 1.09577 1.80523
O                   -0.7396 -0.50566  -1.72709
O                   -1.45691 1.52327  -0.48471
O                   0.69524 1.52338  -1.72713
P                   -0.0425 -2.5376 1.96484
P                   2.10924  -2.53773 0.72227
P                   0.60301 3.12784  -1.88662
P                   0.66616 1.54359 3.22164
P                   -3.00027 1.07521  -0.64442
O                   -1.53156  -3.16008 2.02364
O                   -3.60336 1.6955 -2.00814
O                   1.76124 2.38318 4.06075
O                   -0.18492 3.48974  -3.24912
O                   2.89523  -2.89963 2.08589
O                   0.75028  -3.15867 0.7023
O                   -3.089 -0.53634  -0.70159
O                   -0.63406 2.46551 2.96144
O                   -0.19154 3.74866  -0.62507
O                   0.61943  -3.15855 0.77958
O                   2.83818  -3.10721  -0.43304
O                   1.968    3.69732  -1.94024
O                   0.27369 0.3403 3.98876
O                   -3.78025 1.57274 0.51079
O                   0.67981  -2.86818 3.21359
P                   -0.10607  -0.95348  -3.14353
O                   -0.98412  -0.33116  -4.34768
O                   1.41157  -0.41136  -3.24904
O                   -0.1116 -2.43023  -3.24135
H                   1.88192  -0.83759  -1.4913
H                   2.40635 1.4277 -0.58296
H                   0.63927 2.67719 0.66113
H                   -1.3218 1.42778 1.56923
H                   -1.84602  -0.83766 0.66125
H                   -0.07904  -2.08708  -0.58302
H                   -1.40409  -4.08881 2.11618
H                   -4.49653 1.39758  -2.03739
H                   1.32937 2.61007 4.86659
H                   -0.2018 4.43114  -3.2783
H                   2.91206  -3.84103 2.1151
H                   0.76746  -4.08753 0.85814
H                   -4.00686  -0.72685  -0.79427
H                   -0.95035 2.6889 3.82018
H                   -0.20858 4.67754  -0.78079
H                   0.74577  -4.08743 0.87221
H                   -0.56284  -0.62903  -5.13582
H                   1.71738  -0.7049 -4.09028

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
                        ----------------------------
                        ! Initial Parameters !
                        ! (Angstroms and Degrees)  !
--------------------------                         --------------------------
! Name  Definition             Value       Derivative Info.             !
--------------------------------------------------------------------------------
! R1 R(1,2)                1.523       estimate D2E/DX2             !
! R2 R(1,6)                1.523       estimate D2E/DX2             !
! R3 R(1,8)                1.402       estimate D2E/DX2             !
! R4 R(1,37)                1.113       estimate D2E/DX2             !
! R5 R(2,3)                1.523       estimate D2E/DX2             !
! R6 R(2,12)                1.402       estimate D2E/DX2             !
! R7 R(2,38)                1.113       estimate D2E/DX2             !
! R8 R(3,4)                1.523       estimate D2E/DX2             !
! R9 R(3,9)                1.402       estimate D2E/DX2             !
! R10 R(3,39)                1.113       estimate D2E/DX2             !
! R11 R(4,5)                1.523       estimate D2E/DX2             !
! R12 R(4,11)                1.402       estimate D2E/DX2             !
! R13 R(4,40)                1.113       estimate D2E/DX2             !
! R14 R(5,6)                1.523       estimate D2E/DX2             !
! R15 R(5,7)                1.402       estimate D2E/DX2             !
! R16 R(5,41)                1.113       estimate D2E/DX2             !
! R17 R(6,10)                1.402       estimate D2E/DX2             !
! R18 R(6,42)                1.113       estimate D2E/DX2             !
! R19 R(7,13)                1.615       estimate D2E/DX2             !
! R20 R(8,14)                1.615       estimate D2E/DX2             !
! R21 R(9,16)                1.615       estimate D2E/DX2             !
! R22 R(10,33)             1.615       estimate D2E/DX2             !
! R23 R(11,17)             1.615       estimate D2E/DX2             !
! R24 R(12,15)             1.615       estimate D2E/DX2             !
! R25 R(13,14)             2.4847       estimate D2E/DX2             !
! R26 R(13,18)             1.615       estimate D2E/DX2             !
! R27 R(13,23)             1.615       estimate D2E/DX2             !
! R28 R(13,27)             1.4928       estimate D2E/DX2             !
! R29 R(13,32)             1.48          estimate D2E/DX2             !
! R30 R(14,22)             1.615       estimate D2E/DX2             !
! R31 R(14,23)             1.4942       estimate D2E/DX2             !
! R32 R(14,27)             1.615       estimate D2E/DX2             !
! R33 R(14,28)             1.48          estimate D2E/DX2             !
! R34 R(15,21)             1.615       estimate D2E/DX2             !
! R35 R(15,26)             1.615       estimate D2E/DX2             !
! R36 R(15,29)             1.48          estimate D2E/DX2             !
! R37 R(16,20)             1.615       estimate D2E/DX2             !
! R38 R(16,25)             1.615       estimate D2E/DX2             !
! R39 R(16,30)             1.48          estimate D2E/DX2             !
! R40 R(17,19)             1.615       estimate D2E/DX2             !
! R41 R(17,24)             1.615       estimate D2E/DX2             !
! R42 R(17,31)             1.48          estimate D2E/DX2             !
! R43 R(18,43)             0.942       estimate D2E/DX2             !
! R44 R(19,44)             0.942       estimate D2E/DX2             !
! R45 R(20,45)             0.942       estimate D2E/DX2             !
! R46 R(21,46)             0.942       estimate D2E/DX2             !
! R47 R(22,47)             0.942       estimate D2E/DX2             !
! R48 R(23,27)             0.152       estimate D2E/DX2             !
! R49 R(23,48)             0.942       estimate D2E/DX2             !
! R50 R(23,52)             0.9442       estimate D2E/DX2             !
! R51 R(24,49)             0.942       estimate D2E/DX2             !
! R52 R(25,50)             0.942       estimate D2E/DX2             !
! R53 R(26,51)             0.942       estimate D2E/DX2             !
! R54 R(27,48)             0.944       estimate D2E/DX2             !
! R55 R(27,52)             0.942       estimate D2E/DX2             !
! R56 R(33,34)             1.615       estimate D2E/DX2             !
! R57 R(33,35)             1.615       estimate D2E/DX2             !
! R58 R(33,36)             1.48          estimate D2E/DX2             !
! R59 R(34,53)             0.942       estimate D2E/DX2             !
! R60 R(35,54)             0.942       estimate D2E/DX2             !
! R61 R(48,52)             0.0258       estimate D2E/DX2             !
! A1 A(2,1,6)             109.47          estimate D2E/DX2             !
! A2 A(2,1,8)             109.4493       estimate D2E/DX2             !
! A3 A(2,1,37)          109.4793       estimate D2E/DX2             !
! A4 A(6,1,8)             109.4493       estimate D2E/DX2             !
! A5 A(6,1,37)          109.4793       estimate D2E/DX2             !
! A6 A(8,1,37)          109.5001       estimate D2E/DX2             !
! A7 A(1,2,3)             109.47          estimate D2E/DX2             !
! A8 A(1,2,12)          109.4493       estimate D2E/DX2             !
! A9 A(1,2,38)          109.4794       estimate D2E/DX2             !
! A10 A(3,2,12)          109.4493       estimate D2E/DX2             !
! A11 A(3,2,38)          109.4793       estimate D2E/DX2             !
! A12 A(12,2,38)          109.5          estimate D2E/DX2             !
! A13 A(2,3,4)             109.47          estimate D2E/DX2             !
! A14 A(2,3,9)             109.4493       estimate D2E/DX2             !
! A15 A(2,3,39)          109.4793       estimate D2E/DX2             !
! A16 A(4,3,9)             109.4493       estimate D2E/DX2             !
! A17 A(4,3,39)          109.4793       estimate D2E/DX2             !
! A18 A(9,3,39)          109.4999       estimate D2E/DX2             !
! A19 A(3,4,5)             109.4675       estimate D2E/DX2             !
! A20 A(3,4,11)          109.45          estimate D2E/DX2             !
! A21 A(3,4,40)          109.4808       estimate D2E/DX2             !
! A22 A(5,4,11)          109.45          estimate D2E/DX2             !
! A23 A(5,4,40)          109.4808       estimate D2E/DX2             !
! A24 A(11,4,40)          109.4984       estimate D2E/DX2             !
! A25 A(4,5,6)             109.4675       estimate D2E/DX2             !
! A26 A(4,5,7)             109.45          estimate D2E/DX2             !
! A27 A(4,5,41)          109.4808       estimate D2E/DX2             !
! A28 A(6,5,7)             109.4499       estimate D2E/DX2             !
! A29 A(6,5,41)          109.4808       estimate D2E/DX2             !
! A30 A(7,5,41)          109.4983       estimate D2E/DX2             !
! A31 A(1,6,5)             109.47          estimate D2E/DX2             !
! A32 A(1,6,10)          109.4494       estimate D2E/DX2             !
! A33 A(1,6,42)          109.4794       estimate D2E/DX2             !
! A34 A(5,6,10)          109.4493       estimate D2E/DX2             !
! A35 A(5,6,42)          109.4793       estimate D2E/DX2             !
! A36 A(10,6,42)          109.4999       estimate D2E/DX2             !
! A37 A(5,7,13)          116.0          estimate D2E/DX2             !
! A38 A(1,8,14)          116.0          estimate D2E/DX2             !
! A39 A(3,9,16)          116.0          estimate D2E/DX2             !
! A40 A(6,10,33)          116.0          estimate D2E/DX2             !
! A41 A(4,11,17)          116.0          estimate D2E/DX2             !
! A42 A(2,12,15)          116.0          estimate D2E/DX2             !
! A43 A(7,13,14)          90.0075       estimate D2E/DX2             !
! A44 A(7,13,18)          109.5          estimate D2E/DX2             !
! A45 A(7,13,23)          109.4418       estimate D2E/DX2             !
! A46 A(7,13,27)          111.107       estimate D2E/DX2             !
! A47 A(7,13,32)          109.4619       estimate D2E/DX2             !
! A48 A(14,13,18)          144.7495       estimate D2E/DX2             !
! A49 A(14,13,32)          89.9595       estimate D2E/DX2             !
! A50 A(18,13,23)          109.4418       estimate D2E/DX2             !
! A51 A(18,13,27)          106.106       estimate D2E/DX2             !
! A52 A(18,13,32)          109.4618       estimate D2E/DX2             !
! A53 A(23,13,32)          109.52          estimate D2E/DX2             !
! A54 A(27,13,32)          111.137       estimate D2E/DX2             !
! A55 A(8,14,13)          90.0024       estimate D2E/DX2             !
! A56 A(8,14,22)          109.5          estimate D2E/DX2             !
! A57 A(8,14,23)          111.0825       estimate D2E/DX2             !
! A58 A(8,14,27)          109.4418       estimate D2E/DX2             !
! A59 A(8,14,28)          109.4619       estimate D2E/DX2             !
! A60 A(13,14,22)          89.9556       estimate D2E/DX2             !
! A61 A(13,14,28)          144.7764       estimate D2E/DX2             !
! A62 A(22,14,23)          111.1481       estimate D2E/DX2             !
! A63 A(22,14,27)          109.4419       estimate D2E/DX2             !
! A64 A(22,14,28)          109.4618       estimate D2E/DX2             !
! A65 A(23,14,28)          106.1175       estimate D2E/DX2             !
! A66 A(27,14,28)          109.52          estimate D2E/DX2             !
! A67 A(12,15,21)          109.5          estimate D2E/DX2             !
! A68 A(12,15,26)          109.4418       estimate D2E/DX2             !
! A69 A(12,15,29)          109.4618       estimate D2E/DX2             !
! A70 A(21,15,26)          109.4419       estimate D2E/DX2             !
! A71 A(21,15,29)          109.4618       estimate D2E/DX2             !
! A72 A(26,15,29)          109.52          estimate D2E/DX2             !
! A73 A(9,16,20)          109.5          estimate D2E/DX2             !
! A74 A(9,16,25)          109.4418       estimate D2E/DX2             !
! A75 A(9,16,30)          109.4618       estimate D2E/DX2             !
! A76 A(20,16,25)          109.4418       estimate D2E/DX2             !
! A77 A(20,16,30)          109.4618       estimate D2E/DX2             !
! A78 A(25,16,30)          109.52          estimate D2E/DX2             !
! A79 A(11,17,19)          109.5          estimate D2E/DX2             !
! A80 A(11,17,24)          109.4418       estimate D2E/DX2             !
! A81 A(11,17,31)          109.4618       estimate D2E/DX2             !
! A82 A(19,17,24)          109.4418       estimate D2E/DX2             !
! A83 A(19,17,31)          109.4618       estimate D2E/DX2             !
! A84 A(24,17,31)          109.52          estimate D2E/DX2             !
! A85 A(13,18,43)          105.0          estimate D2E/DX2             !
! A86 A(17,19,44)          105.0          estimate D2E/DX2             !
! A87 A(16,20,45)          105.0          estimate D2E/DX2             !
! A88 A(15,21,46)          105.0          estimate D2E/DX2             !
! A89 A(14,22,47)          105.0          estimate D2E/DX2             !
! A90 A(13,23,48)          105.0          estimate D2E/DX2             !
! A91 A(13,23,52)          103.6069       estimate D2E/DX2             !
! A92 A(14,23,48)          113.0147       estimate D2E/DX2             !
! A93 A(14,23,52)          114.2495       estimate D2E/DX2             !
! A94 A(17,24,49)          104.9999       estimate D2E/DX2             !
! A95 A(16,25,50)          105.0          estimate D2E/DX2             !
! A96 A(15,26,51)          105.0          estimate D2E/DX2             !
! A97 A(13,27,48)          114.3805       estimate D2E/DX2             !
! A98 A(13,27,52)          113.0512       estimate D2E/DX2             !
! A99 A(14,27,48)          103.6856       estimate D2E/DX2             !
! A100  A(14,27,52)          105.0          estimate D2E/DX2             !
! A101  A(10,33,34)          109.5          estimate D2E/DX2             !
! A102  A(10,33,35)          109.4419       estimate D2E/DX2             !
! A103  A(10,33,36)          109.4618       estimate D2E/DX2             !
! A104  A(34,33,35)          109.4418       estimate D2E/DX2             !
! A105  A(34,33,36)          109.4618       estimate D2E/DX2             !
! A106  A(35,33,36)          109.52          estimate D2E/DX2             !
! A107  A(33,34,53)          105.0001       estimate D2E/DX2             !
! A108  A(33,35,54)          105.0          estimate D2E/DX2             !
! D1 D(6,1,2,3)          59.9996       estimate D2E/DX2             !
! D2 D(6,1,2,12)          -59.9594       estimate D2E/DX2             !
! D3 D(6,1,2,38)       -179.9862       estimate D2E/DX2             !
! D4 D(8,1,2,3)          -59.9594       estimate D2E/DX2             !
! D5 D(8,1,2,12)       -179.9184       estimate D2E/DX2             !
! D6 D(8,1,2,38)          60.0548       estimate D2E/DX2             !
! D7 D(37,1,2,3)       -179.9862       estimate D2E/DX2             !
! D8 D(37,1,2,12)          60.0547       estimate D2E/DX2             !
! D9 D(37,1,2,38)       -59.9721       estimate D2E/DX2             !
! D10 D(2,1,6,5)          -60.0028       estimate D2E/DX2             !
! D11 D(2,1,6,10)          59.9562       estimate D2E/DX2             !
! D12 D(2,1,6,42)          179.983       estimate D2E/DX2             !
! D13 D(8,1,6,5)          59.9562       estimate D2E/DX2             !
! D14 D(8,1,6,10)          179.9153       estimate D2E/DX2             !
! D15 D(8,1,6,42)          -60.058       estimate D2E/DX2             !
! D16 D(37,1,6,5)          179.9831       estimate D2E/DX2             !
! D17 D(37,1,6,10)       -60.0579       estimate D2E/DX2             !
! D18 D(37,1,6,42)          59.9689       estimate D2E/DX2             !
! D19 D(2,1,8,14)       -180.0          estimate D2E/DX2             !
! D20 D(6,1,8,14)          60.0283       estimate D2E/DX2             !
! D21 D(37,1,8,14)       -59.9858       estimate D2E/DX2             !
! D22 D(1,2,3,4)          -60.0028       estimate D2E/DX2             !
! D23 D(1,2,3,9)          59.9562       estimate D2E/DX2             !
! D24 D(1,2,3,39)          179.983       estimate D2E/DX2             !
! D25 D(12,2,3,4)          59.9562       estimate D2E/DX2             !
! D26 D(12,2,3,9)          179.9153       estimate D2E/DX2             !
! D27 D(12,2,3,39)       -60.058       estimate D2E/DX2             !
! D28 D(38,2,3,4)          179.983       estimate D2E/DX2             !
! D29 D(38,2,3,9)          -60.058       estimate D2E/DX2             !
! D30 D(38,2,3,39)          59.9688       estimate D2E/DX2             !
! D31 D(1,2,12,15)       180.0          estimate D2E/DX2             !
! D32 D(3,2,12,15)          60.0283       estimate D2E/DX2             !
! D33 D(38,2,12,15)       -59.9859       estimate D2E/DX2             !
! D34 D(2,3,4,5)          60.0077       estimate D2E/DX2             !
! D35 D(2,3,4,11)          -59.9509       estimate D2E/DX2             !
! D36 D(2,3,4,40)       -179.977       estimate D2E/DX2             !
! D37 D(9,3,4,5)          -59.9513       estimate D2E/DX2             !
! D38 D(9,3,4,11)       -179.91          estimate D2E/DX2             !
! D39 D(9,3,4,40)          60.0639       estimate D2E/DX2             !
! D40 D(39,3,4,5)       -179.9781       estimate D2E/DX2             !
! D41 D(39,3,4,11)          60.0633       estimate D2E/DX2             !
! D42 D(39,3,4,40)       -59.9628       estimate D2E/DX2             !
! D43 D(2,3,9,16)       -180.0          estimate D2E/DX2             !
! D44 D(4,3,9,16)          -60.0282       estimate D2E/DX2             !
! D45 D(39,3,9,16)          59.9859       estimate D2E/DX2             !
! D46 D(3,4,5,6)          -60.0094       estimate D2E/DX2             !
! D47 D(3,4,5,7)          59.9493       estimate D2E/DX2             !
! D48 D(3,4,5,41)          179.9754       estimate D2E/DX2             !
! D49 D(11,4,5,6)          59.9493       estimate D2E/DX2             !
! D50 D(11,4,5,7)          179.908       estimate D2E/DX2             !
! D51 D(11,4,5,41)       -60.066       estimate D2E/DX2             !
! D52 D(40,4,5,6)          179.9754       estimate D2E/DX2             !
! D53 D(40,4,5,7)          -60.0659       estimate D2E/DX2             !
! D54 D(40,4,5,41)          59.9601       estimate D2E/DX2             !
! D55 D(3,4,11,17)       180.0          estimate D2E/DX2             !
! D56 D(5,4,11,17)          60.0306       estimate D2E/DX2             !
! D57 D(40,4,11,17)       -59.9847       estimate D2E/DX2             !
! D58 D(4,5,6,1)          60.0077       estimate D2E/DX2             !
! D59 D(4,5,6,10)          -59.9513       estimate D2E/DX2             !
! D60 D(4,5,6,42)       -179.9781       estimate D2E/DX2             !
! D61 D(7,5,6,1)          -59.951       estimate D2E/DX2             !
! D62 D(7,5,6,10)       -179.91          estimate D2E/DX2             !
! D63 D(7,5,6,42)          60.0632       estimate D2E/DX2             !
! D64 D(41,5,6,1)       -179.977       estimate D2E/DX2             !
! D65 D(41,5,6,10)          60.0639       estimate D2E/DX2             !
! D66 D(41,5,6,42)       -59.9628       estimate D2E/DX2             !
! D67 D(4,5,7,13)          180.0          estimate D2E/DX2             !
! D68 D(6,5,7,13)          -60.0306       estimate D2E/DX2             !
! D69 D(41,5,7,13)          59.9847       estimate D2E/DX2             !
! D70 D(1,6,10,33)          60.0282       estimate D2E/DX2             !
! D71 D(5,6,10,33)       179.9999       estimate D2E/DX2             !
! D72 D(42,6,10,33)       -59.9859       estimate D2E/DX2             !
! D73 D(5,7,13,14)          90.04          estimate D2E/DX2             !
! D74 D(5,7,13,18)       -60.0          estimate D2E/DX2             !
! D75 D(5,7,13,23)          59.9636       estimate D2E/DX2             !
! D76 D(5,7,13,27)          56.882       estimate D2E/DX2             !
! D77 D(5,7,13,32)       179.9996       estimate D2E/DX2             !
! D78 D(1,8,14,13)       -90.0463       estimate D2E/DX2             !
! D79 D(1,8,14,22)       180.0          estimate D2E/DX2             !
! D80 D(1,8,14,23)       -56.8586       estimate D2E/DX2             !
! D81 D(1,8,14,27)       -60.0364       estimate D2E/DX2             !
! D82 D(1,8,14,28)          59.9996       estimate D2E/DX2             !
! D83 D(3,9,16,20)       -120.0          estimate D2E/DX2             !
! D84 D(3,9,16,25)          -0.0364       estimate D2E/DX2             !
! D85 D(3,9,16,30)       119.9996       estimate D2E/DX2             !
! D86 D(6,10,33,34)       -180.0          estimate D2E/DX2             !
! D87 D(6,10,33,35)       -60.0363       estimate D2E/DX2             !
! D88 D(6,10,33,36)       59.9997       estimate D2E/DX2             !
! D89 D(4,11,17,19)       180.0          estimate D2E/DX2             !
! D90 D(4,11,17,24)       -60.0364       estimate D2E/DX2             !
! D91 D(4,11,17,31)       59.9996       estimate D2E/DX2             !
! D92 D(2,12,15,21)       180.0          estimate D2E/DX2             !
! D93 D(2,12,15,26)       -60.0363       estimate D2E/DX2             !
! D94 D(2,12,15,29)       59.9996       estimate D2E/DX2             !
! D95 D(7,13,14,8)          0.0046       estimate D2E/DX2             !
! D96 D(7,13,14,22)       109.5046       estimate D2E/DX2             !
! D97 D(7,13,14,28)       -125.286       estimate D2E/DX2             !
! D98 D(18,13,14,8)       125.3535       estimate D2E/DX2             !
! D99 D(18,13,14,22)    -125.1465       estimate D2E/DX2             !
! D100  D(18,13,14,28)       0.0628       estimate D2E/DX2             !
! D101  D(32,13,14,8)       -109.4573       estimate D2E/DX2             !
! D102  D(32,13,14,22)       0.0427       estimate D2E/DX2             !
! D103  D(32,13,14,28)       125.2521       estimate D2E/DX2             !
! D104  D(7,13,18,43)       179.9999       estimate D2E/DX2             !
! D105  D(14,13,18,43)       59.9141       estimate D2E/DX2             !
! D106  D(23,13,18,43)       60.0363       estimate D2E/DX2             !
! D107  D(27,13,18,43)       60.0078       estimate D2E/DX2             !
! D108  D(32,13,18,43)       -59.9996       estimate D2E/DX2             !
! D109  D(7,13,23,48)       180.0          estimate D2E/DX2             !
! D110  D(7,13,23,52)       -179.2645       estimate D2E/DX2             !
! D111  D(18,13,23,48)       -60.0007       estimate D2E/DX2             !
! D112  D(18,13,23,52)       -59.2652       estimate D2E/DX2             !
! D113  D(32,13,23,48)       59.9996       estimate D2E/DX2             !
! D114  D(32,13,23,52)       60.7351       estimate D2E/DX2             !
! D115  D(7,13,27,48)       174.7984       estimate D2E/DX2             !
! D116  D(7,13,27,52)       175.7028       estimate D2E/DX2             !
! D117  D(18,13,27,48)       -66.2618       estimate D2E/DX2             !
! D118  D(18,13,27,52)       -65.3574       estimate D2E/DX2             !
! D119  D(32,13,27,48)       52.6485       estimate D2E/DX2             !
! D120  D(32,13,27,52)       53.5528       estimate D2E/DX2             !
! D121  D(8,14,22,47)       180.0          estimate D2E/DX2             !
! D122  D(13,14,22,47)       90.0132       estimate D2E/DX2             !
! D123  D(23,14,22,47)       56.8974       estimate D2E/DX2             !
! D124  D(27,14,22,47)       60.0363       estimate D2E/DX2             !
! D125  D(28,14,22,47)       -59.9996       estimate D2E/DX2             !
! D126  D(8,14,23,48)       -175.6919       estimate D2E/DX2             !
! D127  D(8,14,23,52)       -174.6426       estimate D2E/DX2             !
! D128  D(22,14,23,48)       -53.5026       estimate D2E/DX2             !
! D129  D(22,14,23,52)       -52.4533       estimate D2E/DX2             !
! D130  D(28,14,23,48)       65.4205       estimate D2E/DX2             !
! D131  D(28,14,23,52)       66.4699       estimate D2E/DX2             !
! D132  D(8,14,27,48)       179.1211       estimate D2E/DX2             !
! D133  D(8,14,27,52)       -180.0          estimate D2E/DX2             !
! D134  D(22,14,27,48)       -60.8796       estimate D2E/DX2             !
! D135  D(22,14,27,52)       -60.0007       estimate D2E/DX2             !
! D136  D(28,14,27,48)       59.1208       estimate D2E/DX2             !
! D137  D(28,14,27,52)       59.9996       estimate D2E/DX2             !
! D138  D(12,15,21,46)    -180.0          estimate D2E/DX2             !
! D139  D(26,15,21,46)       60.0364       estimate D2E/DX2             !
! D140  D(29,15,21,46)       -59.9997       estimate D2E/DX2             !
! D141  D(12,15,26,51)       180.0          estimate D2E/DX2             !
! D142  D(21,15,26,51)       -60.0007       estimate D2E/DX2             !
! D143  D(29,15,26,51)       59.9996       estimate D2E/DX2             !
! D144  D(9,16,20,45)       180.0          estimate D2E/DX2             !
! D145  D(25,16,20,45)       60.0364       estimate D2E/DX2             !
! D146  D(30,16,20,45)       -59.9996       estimate D2E/DX2             !
! D147  D(9,16,25,50)       180.0          estimate D2E/DX2             !
! D148  D(20,16,25,50)       -60.0008       estimate D2E/DX2             !
! D149  D(30,16,25,50)       59.9996       estimate D2E/DX2             !
! D150  D(11,17,19,44)    -180.0          estimate D2E/DX2             !
! D151  D(24,17,19,44)       60.0364       estimate D2E/DX2             !
! D152  D(31,17,19,44)       -59.9996       estimate D2E/DX2             !
! D153  D(11,17,24,49)       180.0          estimate D2E/DX2             !
! D154  D(19,17,24,49)       -60.0008       estimate D2E/DX2             !
! D155  D(31,17,24,49)       59.9996       estimate D2E/DX2             !
! D156  D(52,27,48,23)    -177.5924       estimate D2E/DX2             !
! D157  D(10,33,34,53)    -179.9999       estimate D2E/DX2             !
! D158  D(35,33,34,53)       60.0364       estimate D2E/DX2             !
! D159  D(36,33,34,53)       -59.9996       estimate D2E/DX2             !
! D160  D(10,33,35,54)       180.0          estimate D2E/DX2             !
! D161  D(34,33,35,54)       -60.0007       estimate D2E/DX2             !
! D162  D(36,33,35,54)       59.9996       estimate D2E/DX2             !
--------------------------------------------------------------------------------
Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
Number of steps in this run= 324 maximum allowed number of steps= 324.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Small interatomic distances encountered:
27 23 1.52D-01
Atoms too close.
Error termination via Lnk1e in D:\gaosijisuan\G16W\l202.exe at Tue Jun 28 22:40:45 2022.
Job cpu time:    0 days  0 hours  0 minutes  1.0 seconds.
Elapsed time:    0 days  0 hours  0 minutes  0.4 seconds.
File lengths (MBytes):  RWF=    6 Int=    0 D2E=    0 Chk=    1 Scr=    1

上面是OUT文件，头大了！！

作者
Author: wzkchem5 时间: 2022-6-28 22:56
Small interatomic distances encountered:
27 23 1.52D-01
Atoms too close.
报错信息已经说了原因了。如果不懂，自己用在线词典翻译一下

作者
Author: 文申的量子化学 时间: 2022-6-28 22:57

wzkchem5 发表于 2022-6-28 22:56
Small interatomic distances encountered:
27 23 1.52D-01
Atoms too close.

好的好的

爱你大佬

作者
Author: 文申的量子化学 时间: 2022-6-28 22:58

wzkchem5 发表于 2022-6-28 22:56
Small interatomic distances encountered:
27 23 1.52D-01
Atoms too close.

我关键看不懂第二行咋改

作者
Author: wzkchem5 时间: 2022-6-28 23:04

文申的量子化学发表于 2022-6-28 15:58
我关键看不懂第二行咋改

27号原子和23号原子太近，距离是0.152（单位可能是埃也可能是Bohr，我不确定，但无论是哪种情况都是近得离谱了）。
高斯没有说清楚前2个数是原子序号的意思、第3个数是距离的意思，这个可以说是高斯输出信息写得不到位，但是你但凡理解了第一行和第三行，应该能猜出来每个数字是什么意思。因为程序既然告诉你两个原子太近了，那么站在程序的角度，它必然要告诉你是哪两个原子太近了，这样你才好调整结构。而除了那3个数字以外没有任何输出信息能告诉你谁和谁太近了，那只能解释为那3个数字里面的两个整数是原子编号，剩下一个浮点数最自然的解释就是原子距离了。
要养成仔细看、（如果看不懂的话）翻译错误信息的习惯，翻译了还是看不懂的话，要用常识对错误信息的意思做合理的猜测，连猜都猜不出来再来问。

作者
Author: 文申的量子化学 时间: 2022-6-28 23:17

wzkchem5 发表于 2022-6-28 23:04
27号原子和23号原子太近，距离是0.152（单位可能是埃也可能是Bohr，我不确定，但无论是哪种情况都是近得 ...

好的，好的，谢谢您大神，我反思一下，好好思思考，

作者
Author: sobereva 时间: 2022-6-29 00:54
以后out文件内容较长时别直接贴内容，而是上传out文件，否则会造成帖子非常长
帖子标题不要用什么“跪求”这种词，显得太low了，不符合本论坛的水准和风格。这次给你改了，以后注意

以后有很初级的问题去http://bbs.keinsci.com/thread-806-1-1.html里跟帖提问。对于出现报错的情况，先把报错放到公社论坛首页全文搜索框搜，自助寻找答案。

作者
Author: 文申的量子化学 时间: 2022-6-29 10:13

sobereva 发表于 2022-6-29 00:54
以后out文件内容较长时别直接贴内容，而是上传out文件，否则会造成帖子非常长
帖子标题不要用什么“跪求” ...

好的，收到

欢迎光临计算化学公社 (http://bbs.keinsci.com/)