计算化学公社

标题: 小菜鸟求助一下为什么这个络合物优化+频率结果不收敛 [打印本页]

作者
Author: Ubuntu142 时间: 2024-2-1 17:25
标题: 小菜鸟求助一下为什么这个络合物优化+频率结果不收敛
本帖最后由 Ubuntu142 于 2024-2-1 17:25 编辑

本渣正在入门计算方面，想算个配合物试一试
使用STO-3G是因为想用一个小基组去给个初步的优化结构然后再用大基组做进一步优化
（如果是因为基组太小了不能收敛，本渣想一头攒死

输入文件如下

%nprocshared=15
%mem=5GB
%rwf=untitled.rwf
%chk=D:\Computing Chemistry\untitled.chk
%oldchk=D:\Computing Chemistry\untitled.chk
# opt=(calcfc,cartesian) freq b3lyp/sto-3g geom=connectivity
scf=(vshift=500,novaracc,noincfock,fermi)

untitled.sdf

-1 1
Co             -1.38474085 1.82023006 -1.89526294
C                -1.04276199 1.56994221 -0.05513821
N                -1.53312889 2.13740869 0.96428829
C                -1.50030411 1.09464623 2.03826464
C                -0.55653375 0.16274931 1.55594565
N                -0.16452634 0.79069265 0.28659655
C                0.84701433 0.97645745 -0.73352027
C                0.53377161 -0.41972057 -1.32602668
C                1.73656186 -0.85195755 -2.22178485
C                1.73422969 0.00127062 -3.48776130
C                1.76573456 1.44077043 -3.09876034
C                0.64697374 1.67531224 -2.12313835
C                -1.89748905 3.57327576 0.83803357
C                -2.91706534 4.57196180 0.22815167
C                -2.93845887 5.89406120 1.01839529
C                -3.59829980 5.62109355 2.34043537
C                -2.85130996 4.49261913 3.02108966
C                -2.79216655 3.27938888 2.06697694
C                -1.97916447 -0.10083093 -2.36344449
N                -3.14357518 -0.23987256 -2.77377094
C                -3.45433443 -1.17152144 -3.76134018
C                -2.57194935 -2.08067510 -3.41746622
N                -1.68163902 -1.42901429 -2.39716583
C                -0.85244618 -2.32156457 -1.67966487
C                -1.97087124 -3.22225635 -2.33132738
C                -1.47274448 -4.60982785 -2.67557190
C                -1.24939526 -5.34933716 -1.38509254
C                -0.32253236 -4.52542666 -0.49961625
C                -0.91988840 -3.11999130 -0.33139163
C                -3.88721827 0.45472301 -1.97156059
C                -3.43457201 1.31018994 -0.80400817
C                -4.51260940 2.22739252 -0.41676899
C                -4.71067853 3.18654833 -1.55550471
C                -4.93992721 2.41486551 -2.84404706
C                -3.74686984 1.52236616 -3.02507058
N                -0.68696087 3.52631309 -1.62639297
N                -0.27354733 4.53713045 -1.46710581
N                -1.66699775 2.28038650 -3.69273677
N                -1.77494859 2.60264815 -4.73474106
H                -2.04190152 1.07485324 2.96233346
H                -0.19727372 -0.73659570 2.01320166
H                0.38339712 1.90221585 -0.46224328
H                -0.36305150 -0.40736395 -1.90565634
H                0.42149898 -1.10649926 -0.51261138
H                1.64236051 -1.87254724 -2.50739255
H                2.64955460 -0.71519247 -1.67454155
H                0.83025661 -0.19172438 -4.02687368
H                2.57347695 -0.22399508 -4.11000315
H                1.62817732 2.04582919 -3.97361355
H                2.69154234 1.69872219 -2.63394512
H                -0.28546644 1.35800116 -2.54702473
H                0.61927659 2.73238668 -1.93460277
H                -1.81131437 3.26722269 -0.18239894
H                -3.89232995 4.14281048 0.19466404
H                -2.58406766 4.79361054 -0.76711959
H                -3.50638514 6.63314952 0.49382766
H                -1.93402841 6.24902892 1.14755091
H                -4.60395581 5.32327763 2.16397504
H                -3.58384199 6.50046470 2.95153901
H                -3.37775395 4.23222651 3.91438841
H                -1.85582949 4.79283562 3.26556973
H                -3.77644009 3.01670448 1.74094436
H                -2.35838809 2.45871145 2.59958706
H                -4.20632786 -1.15357403 -4.52104089
H                -2.53016772 -3.09403971 -3.75892766
H                -0.84611067 -1.49164004 -1.00421433
H                -2.27299109 -2.74165858 -3.23788529
H                -2.81543099 -3.30090205 -1.66664479
H                -0.57298179 -4.52527787 -3.24164278
H                -2.20654000 -5.13679437 -3.25362573
H                -0.83003944 -6.31126899 -1.57936006
H                -2.19217187 -5.46447193 -0.88880533
H                0.64501282 -4.43935755 -0.93842689
H                -0.24589769 -5.01311922 0.44819682
H                -0.35690506 -2.58019436 0.40173820
H                -1.94042482 -3.20803397 0.00104440
H                -3.28971146 -0.21204722 -1.37191792
H                -2.53640779 1.83682975 -1.05884548
H                -3.23616383 0.65390322 0.02451317
H                -4.23859804 2.75983334 0.46620700
H                -5.39479844 1.65621421 -0.22816606
H                -3.82348427 3.76690956 -1.67249477
H                -5.53674034 3.81389820 -1.34710435
H                -5.02849832 3.09307587 -3.65419220
H                -5.82382201 1.80640286 -2.78972398
H                -2.82807046 2.06474360 -2.94391900
H                -3.78076366 1.05127949 -3.99294022

1 2 1.0 19 1.0 36 1.0 38 1.0
2 3 1.5 6 1.5
3 4 1.0 13 1.0
4 5 2.0 40 1.0
5 6 1.0 41 1.0
6 7 1.0
7 8 1.0 12 1.0 42 1.0
8 9 1.0 43 1.0 44 1.0
9 10 1.0 45 1.0 46 1.0
10 11 1.0 47 1.0 48 1.0
11 12 1.0 49 1.0 50 1.0
12 51 1.0 52 1.0
13 14 1.0 18 1.0 53 1.0
14 15 1.0 54 1.0 55 1.0
15 16 1.0 56 1.0 57 1.0
16 17 1.0 58 1.0 59 1.0
17 18 1.0 60 1.0 61 1.0
18 62 1.0 63 1.0
19 20 1.5 23 1.5
20 21 1.0 30 1.0
21 22 2.0 64 1.0
22 23 1.0 65 1.0
23 24 1.0
24 25 1.0 29 1.0 66 1.0
25 26 1.0 67 1.0 68 1.0
26 27 1.0 69 1.0 70 1.0
27 28 1.0 71 1.0 72 1.0
28 29 1.0 73 1.0 74 1.0
29 75 1.0 76 1.0
30 31 1.0 35 1.0 77 1.0
31 32 1.0 78 1.0 79 1.0
32 33 1.0 80 1.0 81 1.0
33 34 1.0 82 1.0 83 1.0
34 35 1.0 84 1.0 85 1.0
35 86 1.0 87 1.0
36 37 3.0
37
38 39 3.0
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87

输出文件（.out）如下
Entering Link 1 = D:\G16W\l1.exe PID=    19676.

Copyright (c) 1988-2019, 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 C.01,
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, 2019.

******************************************
Gaussian 16:  EM64W-G16RevC.01 30-May-2019
            01-Feb-2024
******************************************
%nprocshared=15
Will use up to 15 processors via shared memory.
%mem=5GB
%rwf=untitled.rwf
%chk=D:\Computing Chemistry\untitled.chk
%oldchk=D:\Computing Chemistry\untitled.chk
Copying data from "D:\Computing Chemistry\untitled.chk" to current chk file "D:\Computing Chemistry\untitled.chk"
IOpt=  2 FromEx=T IUOpen= 4 IOptOp= 5 NList= 0 IFRang= 0 IUIn= 4 IUOut= 2.
----------------------------------------------------------------------
# opt=(calcfc,cartesian) freq b3lyp/sto-3g geom=connectivity scf=(vshi
ft=500,novaracc,noincfock,fermi)
----------------------------------------------------------------------
1/10=4,18=10,26=3,38=1,57=2/1,3;
2/12=2,17=6,18=5,29=2,40=1/2;
3/6=3,11=2,25=1,30=1,71=2,74=-5,140=1/1,2,3;
4//1;
5/5=100002,10=500,22=13,38=1/2;
8/6=4,10=90,11=11/1;
11/6=1,8=1,9=11,15=111,16=1/1,2,10;
10/6=1,13=1/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7/7=1,10=1,25=1/1,2,3,16;
1/10=4,18=10,26=3/3(2);
2/29=1/2;
99/12=1/99;
2/29=1/2;
3/6=3,11=2,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=100002,10=500,22=13,38=1/2;
7/7=1/1,2,3,16;
1/18=10,26=3/3(-5);
2/29=1/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1,12=1/99;
------------
untitled.sdf
------------
Symbolic Z-matrix:
Charge = -1 Multiplicity = 1
Co                -1.38474 1.82023  -1.89526
C                   -1.04276 1.56994  -0.05514
N                   -1.53313 2.13741 0.96429
C                   -1.5003 1.09465 2.03826
C                   -0.55653 0.16275 1.55595
N                   -0.16453 0.79069 0.2866
C                   0.84701 0.97646  -0.73352
C                   0.53377  -0.41972  -1.32603
C                   1.73656  -0.85196  -2.22178
C                   1.73423 0.00127  -3.48776
C                   1.76573 1.44077  -3.09876
C                   0.64697 1.67531  -2.12314
C                   -1.89749 3.57328 0.83803
C                   -2.91707 4.57196 0.22815
C                   -2.93846 5.89406 1.0184
C                   -3.5983 5.62109 2.34044
C                   -2.85131 4.49262 3.02109
C                   -2.79217 3.27939 2.06698
C                   -1.97916  -0.10083  -2.36344
N                   -3.14358  -0.23987  -2.77377
C                   -3.45433  -1.17152  -3.76134
C                   -2.57195  -2.08068  -3.41747
N                   -1.68164  -1.42901  -2.39717
C                   -0.85245  -2.32156  -1.67966
C                   -1.97087  -3.22226  -2.33133
C                   -1.47274  -4.60983  -2.67557
C                   -1.2494 -5.34934  -1.38509
C                   -0.32253  -4.52543  -0.49962
C                   -0.91989  -3.11999  -0.33139
C                   -3.88722 0.45472  -1.97156
C                   -3.43457 1.31019  -0.80401
C                   -4.51261 2.22739  -0.41677
C                   -4.71068 3.18655  -1.5555
C                   -4.93993 2.41487  -2.84405
C                   -3.74687 1.52237  -3.02507
N                   -0.68696 3.52631  -1.62639
N                   -0.27355 4.53713  -1.46711
N                   -1.667    2.28039  -3.69274
N                   -1.77495 2.60265  -4.73474
H                   -2.0419 1.07485 2.96233
H                   -0.19727  -0.7366 2.0132
H                   0.3834 1.90222  -0.46224
H                   -0.36305  -0.40736  -1.90566
H                   0.4215 -1.1065 -0.51261
H                   1.64236  -1.87255  -2.50739
H                   2.64955  -0.71519  -1.67454
H                   0.83026  -0.19172  -4.02687
H                   2.57348  -0.224 -4.11
H                   1.62818 2.04583  -3.97361
H                   2.69154 1.69872  -2.63395
H                   -0.28547 1.358 -2.54702
H                   0.61928 2.73239  -1.9346
H                   -1.81131 3.26722  -0.1824
H                   -3.89233 4.14281 0.19466
H                   -2.58407 4.79361  -0.76712
H                   -3.50639 6.63315 0.49383
H                   -1.93403 6.24903 1.14755
H                   -4.60396 5.32328 2.16398
H                   -3.58384 6.50046 2.95154
H                   -3.37775 4.23223 3.91439
H                   -1.85583 4.79284 3.26557
H                   -3.77644 3.0167 1.74094
H                   -2.35839 2.45871 2.59959
H                   -4.20633  -1.15357  -4.52104
H                   -2.53017  -3.09404  -3.75893
H                   -0.84611  -1.49164  -1.00421
H                   -2.27299  -2.74166  -3.23789
H                   -2.81543  -3.3009 -1.66664
H                   -0.57298  -4.52528  -3.24164
H                   -2.20654  -5.13679  -3.25363
H                   -0.83004  -6.31127  -1.57936
H                   -2.19217  -5.46447  -0.88881
H                   0.64501  -4.43936  -0.93843
H                   -0.2459 -5.01312 0.4482
H                   -0.35691  -2.58019 0.40174
H                   -1.94042  -3.20803 0.00104
H                   -3.28971  -0.21205  -1.37192
H                   -2.53641 1.83683  -1.05885
H                   -3.23616 0.6539 0.02451
H                   -4.2386 2.75983 0.46621
H                   -5.3948 1.65621  -0.22817
H                   -3.82348 3.76691  -1.67249
H                   -5.53674 3.8139 -1.3471
H                   -5.0285 3.09308  -3.65419
H                   -5.82382 1.8064 -2.78972
H                   -2.82807 2.06474  -2.94392
H                   -3.78076 1.05128  -3.99294

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
Berny optimization.
Initialization pass.
No Z-matrix variables, so optimization will use Cartesian coordinates.
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= 271 maximum allowed number of steps= 522.
GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

Stoichiometry C30H48CoN8(1-)
Framework group  C1[X(C30H48CoN8)]
Deg. of freedom 255
Full point group                C1    NOp 1
Largest Abelian subgroup       C1    NOp 1
Largest concise Abelian subgroup C1    NOp 1
                     Standard orientation:
---------------------------------------------------------------------
Center    Atomic    Atomic          Coordinates (Angstroms)
Number    Number    Type          X          Y          Z
---------------------------------------------------------------------
   1       27          0    -0.509646 0.646533 0.822268
   2       6          0    -0.838162 -1.155892 0.365110
   3       7          0    -1.827072 -1.699164 -0.208144
   4       6          0    -1.249143 -2.863490 -0.951245
   5       6          0    -0.005070 -3.067221 -0.316784
   6       7          0    -0.034765 -2.012475 0.705888
   7       6          0       0.402196 -1.546549 2.006018
   8       6          0       1.793262 -1.183561 1.430107
   9       6          0       2.793263 -1.041342 2.619933
   10       6          0       2.461026 0.235970 3.387260
   11       6          0       1.031760 0.185891 3.810539
   12       6          0       0.203598 -0.104964 2.590693
   13       6          0    -3.171979 -1.124275 0.058582
   14       6          0    -4.115628 0.074652 -0.225962
   15       6          0    -5.591266 -0.323965 -0.034949
   16       6          0    -5.967226 -1.228952 -1.173960
   17       6          0    -4.998278 -2.393155 -1.196517
   18       6          0    -3.554802 -1.846737 -1.256185
   19       6          0       1.243298 0.918969 -0.234129
   20       7          0       1.223386 1.772138 -1.137046
   21       6          0       2.332255 2.573791 -1.397037
   22       6          0       3.253419 1.686275 -1.101765
   23       7          0       2.529870 0.535549 -0.460958
   24       6          0       3.292995 -0.648369 -0.338520
   25       6          0       4.057172 0.233754 -1.399027
   26       6          0       5.555039 0.016411 -1.365154
   27       6          0       5.830630 -1.358274 -1.909568
   28       6          0       5.007207 -2.372568 -1.125250
   29       6          0       3.529795 -1.954006 -1.174650
   30       6          0       0.132292 1.558340 -1.802489
   31       6          0    -0.935106 0.520531 -1.513517
   32       6          0    -2.166085 0.864334 -2.234538
   33       6          0    -2.686803 2.142020 -1.640988
   34       6          0    -1.597823 3.201253 -1.664178
   35       6          0    -0.432380 2.631825 -0.909058
   36       7          0    -1.973309 0.455146 1.958477
   37       7          0    -2.840494 0.341768 2.631656
   38       7          0    -0.370972 2.428921 1.393398
   39       7          0    -0.326998 3.448627 1.792828
   40       1          0    -1.686484 -3.423892 -1.752685
   41       1          0       0.738309 -3.814434 -0.506609
   42       1          0    -0.644108 -1.378250 1.856072
   43       1          0       1.761514 -0.272905 0.873229
   44       1          0       2.103880 -1.981829 0.788078
   45       1          0       3.792216 -0.964834 2.261757
   46       1          0       2.705406 -1.900005 3.257674
   47       1          0       2.599144 1.071731 2.733438
   48       1          0       3.088783 0.348782 4.244850
   49       1          0       0.754552 1.133283 4.230051
   50       1          0       0.866123 -0.581726 4.533755
   51       1          0       0.407052 0.617738 1.825108
   52       1          0    -0.824791 -0.034550 2.892648
   53       1          0    -2.519202 -0.342620 0.383045
   54       1          0    -3.957312 0.454826 -1.209241
   55       1          0    -3.887739 0.833381 0.497210
   56       1          0    -6.217975 0.542405 -0.059471
   57       1          0    -5.708520 -0.815805 0.911575
   58       1          0    -5.885522 -0.683578 -2.083392
   59       1          0    -6.971330 -1.581174 -1.052858
   60       1          0    -5.203578 -2.984113 -2.063437
   61       1          0    -5.108312 -2.992398 -0.319201
   62       1          0    -3.447593 -1.173997 -2.080820
   63       1          0    -2.890310 -2.676505 -1.379819
   64       1          0       2.393890 3.576248 -1.763429
   65       1          0       4.298914 1.751231 -1.320788
   66       1          0       2.309236 -1.063061 -0.265741
   67       1          0       3.862804 1.256986 -1.155477
   68       1          0       3.688204 0.022911 -2.389318
   69       1          0       5.898061 0.118033 -0.360581
   70       1          0       6.050861 0.739048 -1.983419
   71       1          0       6.871927 -1.580900 -1.838499
   72       1          0       5.528873 -1.386348 -2.937448
   73       1          0       5.321407 -2.411613 -0.107478
   74       1          0       5.137831 -3.331091 -1.579384
   75       1          0       2.926185 -2.731167 -0.753360
   76       1          0       3.241231 -1.799187 -2.200575
   77       1          0       0.674828 0.628648 -1.752544
   78       1          0    -1.100470 0.445611 -0.457093
   79       1          0    -0.580401 -0.424934 -1.883389
   80       1          0    -2.886661 0.086386 -2.117108
   81       1          0    -1.933467 0.980128 -3.270179
   82       1          0    -2.951376 1.963797 -0.623218
   83       1          0    -3.531106 2.466240 -2.189997
   84       1          0    -1.951550 4.085710 -1.198601
   85       1          0    -1.285238 3.426432 -2.667190
   86       1          0    -0.723641 2.259569 0.050913
   87       1          0       0.321658 3.387644 -0.767608
---------------------------------------------------------------------
Rotational constants (GHZ):          0.1650097          0.0811631          0.0793481
Standard basis: STO-3G (5D, 7F)
There are 257 symmetry adapted cartesian basis functions of A symmetry.
There are 256 symmetry adapted basis functions of A symmetry.
256 basis functions, 771 primitive gaussians, 257 cartesian basis functions
156 alpha electrons    156 beta electrons
   nuclear repulsion energy    6311.8274834963 Hartrees.
NAtoms= 87 NActive= 87 NUniq= 87 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
One-electron integrals computed using PRISM.
NBasis= 256 RedAO= T EigKep=  6.73D-02  NBF= 256
NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256
ExpMin= 9.65D-02 ExpMax= 1.56D+03 ExpMxC= 1.56D+03 IAcc=3 IRadAn=       5 AccDes= 0.00D+00
Harris functional with IExCor=  402 and IRadAn=    5 diagonalized for initial guess.
HarFok:  IExCor=  402 AccDes= 0.00D+00 IRadAn=       5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
FoFCou: FMM=F IPFlag=          0 FMFlag=    100000 FMFlg1=       2001
      NFxFlg=          0 DoJE=T BraDBF=F KetDBF=T FulRan=T
      wScrn=  0.000000 ICntrl=    500 IOpCl=  0 I1Cent= 200000004 NGrid=          0
      NMat0= 1 NMatS0=    1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
Requested convergence on MAX density matrix=1.00D-06.
Requested convergence on          energy=1.00D-06.
Virtual orbitals will be shifted by 0.500 hartree.
No special actions if energy rises.
Dynamic level shift is on during FON iterations.
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -2954.37670439    A.U. after  129 cycles
         NFock=128  Conv=0.30D-04    -V/T= 2.0062
Convergence failure -- run terminated.
Error termination via Lnk1e in D:\G16W\l502.exe at Thu Feb 01 17:16:17 2024.
Job cpu time:    0 days  0 hours 24 minutes 44.0 seconds.
Elapsed time:    0 days  0 hours 24 minutes 43.6 seconds.
File lengths (MBytes):  RWF= 294 Int=    0 D2E=    0 Chk=    19 Scr=    1

呜呜呜，求助一下大佬了qaq谢谢了，望轻喷

作者
Author: 丁越 时间: 2024-2-1 17:50
不明白关键词含义就别加。对于不收敛首先检查结构的合理性，确保没有接触过近的原子。其次检查电荷和自旋多重度是否正确。

拿sto-3g当预优化读初猜纯属搞笑，还不如用个半经验预优化一下完事。

# opt=calcfc freq b3lyp/def2svp scf=(vshift=500,novaracc,noincfock,fermi) scf后面这一串用于调整SCF收敛的关键词的使用前提是把刚说的第一条先做了，确保没问题了再尝试这些关键词。geom=connectivity关键词以及原子坐标下面的原子间连接关系的字段每次都删了，这些东西对当前计算没有任何用处，反而会让输入文件显得特别冗长。

不要把输出文件一股脑粘到正文里，论坛里有上传文件的功能，避免刷屏。

作者
Author: sai77 时间: 2024-2-1 19:57
两个NHC两个N2配位，怎么可能电荷是-1？
另外两个NHC位阻这么大，为啥放cis位不放到trans位？

作者
Author: Ubuntu142 时间: 2024-2-2 15:46

sai77 发表于 2024-2-1 19:57
两个NHC两个N2配位，怎么可能电荷是-1？
另外两个NHC位阻这么大，为啥放cis位不放到trans位？

好的好的，已经换了，正在重算

作者
Author: Ubuntu142 时间: 2024-2-2 15:48

丁越发表于 2024-2-1 17:50
不明白关键词含义就别加。对于不收敛首先检查结构的合理性，确保没有接触过近的原子。其次检查电荷和自旋多 ...

我知道了……呜呜呜，那些参数是看论坛上有些人加的就加了orz
（本来是那半经验初猜的orz，个人电脑也不是服务器……就纯在练手orz

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