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各位老师好，最近学生尝试用Gaussian进行NMR和HOMO与LUMO能级计算时都发生了2070的报错，拜读了若干帖子后，更改内存与运行核数后进行计算后依旧未能解决问题，下附计算NMR时的文件：
Gaussian 16: EM64W-G16RevA.03 17-Dec-2016
11-Apr-2025
******************************************
%nprocshared=4
Will use up to 4 processors via shared memory.
%mem=1GB
%chk=C:\Users\11156\Desktop\gaosi\POSCAR.chk
----------------------
# nmr=giao b3lyp/6-31g
----------------------
1/38=1,172=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=1,6=6,11=2,25=1,30=1,74=-5/1,2,3,8;
4//1;
5/5=2,38=5/2;
8/6=1,10=90,11=11/1;
10/13=100,45=16/2;
6/7=2,8=2,9=2,10=2,28=1/1;
99/9=1/99;
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Title Card Required
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Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Na 4.63986 0.40119 0.17198
Na 7.59623 0.20761 2.23927
Na 1.92941 0.23196 7.60982
Na 11.98838 6.84158 5.5123
Na 14.97795 0.14226 7.74262
Na 9.62183 3.28121 10.61656
Na 6.74658 3.57395 8.50385
Na 12.90591 3.39542 2.82197
Na 2.12544 3.81547 5.18191
Na -0.60667 3.77815 3.0113
Na 9.85493 6.60109 10.38041
Na 6.88211 6.69269 8.68248
Na 12.75903 6.80612 2.59113
Na 2.32666 0.02354 4.45295
Na -0.46553 0.16 3.38137
Na 4.94837 3.35781 0.4753
Na 7.77387 3.19442 2.0927
Na 1.88842 3.77713 8.06038
Na 12.17536 3.13131 5.99851
Na 14.72688 3.16801 7.61577
Na 7.09247 0.52887 5.68754
Na 7.16381 3.84516 5.32016
Na 5.07716 1.92676 3.34624
Na -0.91545 1.75173 9.4191
Na 9.91213 1.90177 4.13428
Na 12.56839 1.56468 8.91222
Na 3.8393 1.65675 9.94411
Na 15.0006 1.57867 4.6963
Na 9.39675 4.88985 7.78648
Na 15.29544 5.12291 1.09504
Na 4.60305 5.65041 6.51676
Na 2.09438 5.11226 2.08913
Na 10.40231 4.91589 0.80062
Na -0.56663 5.26157 6.15326
Na 0.11131 6.84219 0.15764
Na 0.34424 3.41798 0.13374
O 1.25373 0.48643 2.04304
O 9.17239 1.71585 1.00901
O 9.1508 0.20092 8.323
O 0.53833 0.80545 5.84601
O 16.73914 1.53226 1.29537
O 4.71093 1.21346 5.45451
O 13.31831 3.79015 9.30162
O 3.24961 4.04591 10.06133
O 5.59834 4.00544 2.56046
O 14.11752 3.70654 4.75609
O -1.37377 3.77972 9.55036
O 10.01408 4.54453 5.42851
O 13.22957 6.25727 9.28586
O 3.01515 6.44863 9.75309
O 5.39705 6.41456 2.42074
O 13.97936 6.24397 4.9336
O -1.92284 6.15766 9.57637
O 9.07245 6.33361 4.02641
O 1.3128 2.97342 2.05337
O 11.50501 2.70274 1.22125
O 10.49983 2.24566 8.40903
O 0.23744 3.09567 6.47868
O 15.23276 3.02149 2.17501
O 5.28274 3.2712 6.63942
O 3.0847 1.84657 0.88763
O 7.08604 1.94615 9.95458
O 10.20517 0.99733 6.33731
O -1.51202 1.49502 6.91343
O 2.96491 1.68042 3.30731
O 11.31045 0.36168 0.80551
O 8.23032 2.1736 7.25356
O -0.94046 2.18439 4.52222
O 14.44294 1.47097 0.38606
O 15.04633 0.61197 2.60158
O 5.05624 1.14696 7.81304
O 2.9954 2.30823 6.8126
O 11.14374 4.90126 9.38208
O 5.0883 5.39075 9.077
O 3.88239 5.10697 3.84136
O 16.05452 5.21548 4.36181
O 12.46944 4.9533 7.34511
O 8.1101 5.62123 0.58233
O 6.15264 5.44914 4.60642
O 15.25971 4.97486 6.6017
O -0.01005 5.30858 10.85051
O -0.0075 5.41854 8.37755
O 9.60446 4.20535 3.04719
O 11.44489 5.58141 3.74462
S 2.17546 1.72444 2.02081
S 10.60832 1.64737 0.57285
S 9.49901 1.43985 7.55354
S -0.4498 1.87276 5.95956
S 4.50774 2.02291 6.71261
S 15.31005 1.63721 1.57258
S 12.53587 4.99373 8.81697
S 3.99379 5.36285 10.11912
S 5.32444 5.25941 3.34707
S 14.80148 5.03483 5.15276
S 10.02846 5.21654 4.09689
S -0.80702 5.15201 9.55159
F 7.29313 1.83581 4.04681
F 6.28038 1.628 1.30543
F 1.20685 1.96348 9.38428
F 14.86241 1.73705 9.46248
F 11.99747 1.58745 4.22387
F 13.43202 1.65162 6.95701
F 7.22477 5.31757 7.04507
F 8.24571 4.88196 9.53973
F 13.2778 5.10053 1.24956
F 17.44656 5.08301 1.4424
F 2.60058 5.43248 6.59092
F 0.79191 5.35344 4.00841
Tv 18.00469 0. 0.
Tv 0. 6.9247 0.
Tv -3.46428 0. 10.86409
Symmetry turned off:
Cannot cope with ghost atoms or with translation vectors.
Stoichiometry F12Na36O48S12
Framework group C1[X(F12Na36O48S12)]
Deg. of freedom 318
Full point group C1 NOp 1
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 -2.664719 -2.995360 -5.162115
2 11 0 0.291649 -3.188940 -3.094820
3 11 0 -5.375175 -3.164593 2.275724
4 11 0 4.683798 3.445026 0.178204
5 11 0 7.673362 -3.254289 2.408526
6 11 0 2.317250 -0.115336 5.282469
7 11 0 -0.557999 0.177399 3.169751
8 11 0 5.601324 -0.001134 -2.512125
9 11 0 -5.179145 0.418918 -0.152183
10 11 0 -7.911251 0.381601 -2.322796
11 11 0 2.550346 3.204545 5.046317
12 11 0 -0.422474 3.296138 3.348390
13 11 0 5.454447 3.409572 -2.742965
14 11 0 -4.977919 -3.373013 -0.881142
15 11 0 -7.770116 -3.236548 -1.952722
16 11 0 -2.356210 -0.038735 -4.858790
17 11 0 0.469284 -0.202130 -3.241399
18 11 0 -5.416169 0.380583 2.726290
19 11 0 4.870775 -0.265235 0.664416
20 11 0 7.422297 -0.228541 2.281677
21 11 0 -0.212119 -2.867683 0.353442
22 11 0 -0.140775 0.448612 -0.013938
23 11 0 -2.227423 -1.469793 -1.987856
24 11 0 -8.220034 -1.644815 4.085008
25 11 0 2.607545 -1.494778 -1.199819
26 11 0 5.263808 -1.831872 3.578122
27 11 0 -3.465287 -1.739801 4.610015
28 11 0 7.696016 -1.817884 -0.637797
29 11 0 2.092165 1.493300 2.452385
30 11 0 7.990853 1.726357 -4.239059
31 11 0 -2.701538 2.253860 1.182666
32 11 0 -5.210203 1.715707 -3.244962
33 11 0 3.097725 1.519336 -4.533476
34 11 0 -7.871209 1.865017 0.819164
35 11 0 -7.193277 3.445636 -5.176456
36 11 0 -6.960345 0.021427 -5.200357
37 8 0 -6.050853 -2.910124 -3.291058
38 8 0 1.867810 -1.680699 -4.325081
39 8 0 1.846218 -3.195629 2.988908
40 8 0 -6.766252 -2.591103 0.511917
41 8 0 9.434558 -1.864294 -4.038725
42 8 0 -2.593653 -2.183093 0.120418
43 8 0 6.013729 0.393602 3.967523
44 8 0 -4.054979 0.649359 4.727238
45 8 0 -1.706248 0.608891 -2.773634
46 8 0 6.812940 0.309986 -0.578001
47 8 0 -8.678355 0.383166 4.216268
48 8 0 2.709492 1.147979 0.094421
49 8 0 5.924984 2.860720 3.951770
50 8 0 -4.289431 3.052084 4.418992
51 8 0 -1.907530 3.018015 -2.913357
52 8 0 6.674776 2.847425 -0.400493
53 8 0 -9.227420 2.761108 4.242276
54 8 0 1.767868 2.937058 -1.307688
55 8 0 -5.991779 -0.423125 -3.280727
56 8 0 4.200427 -0.693812 -4.112840
57 8 0 3.195243 -1.150890 3.074941
58 8 0 -7.067146 -0.300883 1.144587
59 8 0 7.928178 -0.375061 -3.159081
60 8 0 -2.021849 -0.125349 1.305321
61 8 0 -4.219885 -1.549981 -4.446465
62 8 0 -0.218547 -1.450404 4.620488
63 8 0 2.900589 -2.399220 1.003213
64 8 0 -8.816601 -1.901528 1.579335
65 8 0 -4.339671 -1.716133 -2.026782
66 8 0 4.005870 -3.034873 -4.528587
67 8 0 0.925736 -1.222949 1.919468
68 8 0 -8.245047 -1.212160 -0.811873
69 8 0 7.138358 -1.925577 -4.948039
70 8 0 7.741743 -2.784579 -2.732514
71 8 0 -2.248341 -2.249591 2.478947
72 8 0 -4.309186 -1.088316 1.478506
73 8 0 3.839159 1.504711 4.047983
74 8 0 -2.216284 1.994205 3.742908
75 8 0 -3.422194 1.710424 -1.492736
76 8 0 8.749937 1.818927 -0.972281
77 8 0 5.164860 1.556751 2.011020
78 8 0 0.805513 2.224679 -4.751768
79 8 0 -1.151941 2.052594 -0.727676
80 8 0 7.955126 1.578307 1.267601
81 8 0 -7.314634 1.912029 5.516417
82 8 0 -7.312084 2.021987 3.043456
83 8 0 2.299879 0.808800 -2.286901
84 8 0 4.140301 2.184862 -1.589470
85 16 0 -5.129127 -1.672105 -3.313286
86 16 0 3.303732 -1.749184 -4.761241
87 16 0 2.194422 -1.956704 2.219448
88 16 0 -7.754386 -1.523785 0.625468
89 16 0 -2.796847 -1.373637 1.378513
90 16 0 8.005463 -1.759343 -3.761517
91 16 0 5.231289 1.597184 3.482876
92 16 0 -3.310799 1.966298 4.785024
93 16 0 -1.980143 1.862864 -1.987020
94 16 0 7.496897 1.638282 -0.181332
95 16 0 2.723875 1.819993 -1.237202
96 16 0 -8.111599 1.755462 4.217495
97 9 0 -0.011451 -1.560742 -1.287285
98 9 0 -1.024206 -1.768546 -4.028665
99 9 0 -6.097737 -1.433065 4.050188
100 9 0 7.557829 -1.659503 4.128388
101 9 0 4.692887 -1.809097 -1.110222
102 9 0 6.127438 -1.744926 1.622911
103 9 0 -0.079816 1.921024 1.710976
104 9 0 0.941124 1.485412 4.205632
105 9 0 5.973218 1.703977 -4.084539
106 9 0 10.141979 1.686464 -3.891690
107 9 0 -4.704009 2.035933 1.256824
108 9 0 -6.512675 1.956894 -1.325679
109 -2 0 18.004688 0.000000 0.000000
110 -2 0 0.000000 6.924700 0.000000
111 -2 0 -3.464277 0.000000 10.864091
---------------------------------------------------------------------
Lengths of translation vectors: 18.004688 6.924700 11.403056
Angles of translation vectors: 90.000000 107.686134 90.000000
---------------------------------------------------------------------
Standard basis: 6-31G (6D, 7F)
1164 basis functions, 3528 primitive gaussians, 1164 cartesian basis functions
540 alpha electrons 540 beta electrons
nuclear repulsion energy 46799.1776258345 Hartrees.
Warning! S atom 85 may be hypervalent but has no d functions.
Warning! S atom 86 may be hypervalent but has no d functions.
Warning! S atom 87 may be hypervalent but has no d functions.
Warning! S atom 88 may be hypervalent but has no d functions.
Warning! S atom 89 may be hypervalent but has no d functions.
Warning! S atom 90 may be hypervalent but has no d functions.
Warning! S atom 91 may be hypervalent but has no d functions.
Warning! S atom 92 may be hypervalent but has no d functions.
Warning! S atom 93 may be hypervalent but has no d functions.
Warning! S atom 94 may be hypervalent but has no d functions.
Warning! S atom 95 may be hypervalent but has no d functions.
Warning! S atom 96 may be hypervalent but has no d functions.
NAtoms= 108 NActive= 108 NUniq= 108 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 off.
FOutLm= 100.00.
Periodicity: 1 1 1
Max integer dimensions: 4 8 5
PBC vector 1 X= 34.0239 Y= 0.0000 Z= 0.0000
PBC vector 2 X= 0.0000 Y= 13.0858 Z= 0.0000
PBC vector 3 X= -6.5465 Y= 0.0000 Z= 20.5302
Recp vector 1 X= 0.0294 Y= 0.0000 Z= 0.0094
Recp vector 2 X= 0.0000 Y= 0.0764 Z= 0.0000
Recp vector 3 X= 0.0000 Y= 0.0000 Z= 0.0487
Generated k point mesh (from -Pi to Pi):
K space mesh: X= 8 Y= 22 Z= 14
A half-cell shift: 0
Using k point mesh (from -Pi to Pi):
K space mesh: X= 8 Y= 22 Z= 14
A half-cell shift: 0
CountK=T Total number of k points: 0
CountK=T Total number of k points: 1236
Out-of-memory error in routine STVDrv-2 (IEnd= 1490318318 MxCore= 134217728)
Use %mem=1422MW to provide the minimum amount of memory required to complete this step.
Error termination via Lnk1e in C:\G16W\l302.exe at Fri Apr 11 10:52:33 2025.
Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds.
Elapsed time: 0 days 0 hours 0 minutes 2.8 seconds.
File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1
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发表于 Post on 2025-4-11 11:18:50
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发表于 Post on 2025-4-11 14:12:51