|
|
错误代码
Inconsistent reactant and product variables.
Error termination via Lnk1e in E:\G09W\l101.exe at Thu Jul 14 18:17:53 2022.
Job cpu time: 0 days 0 hours 0 minutes 1.0 seconds.
File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1
输入文件
%mem=1000MB
%chk=D:\DESK\QST2.chk
# opt=(calcfc,qst2,modredundant) freq b3lyp/6-31++g
scrf=(smd,solvent=chlorobenzene) geom=connectivity int=ultrafine
QST2
0 1
C -2.01221207 0.19824126 2.74692032
C -1.32705607 -0.76428138 1.98302124
C -0.70546440 -0.36659911 0.79643289
C -0.76378376 0.97615632 0.37195626
C -1.44408938 1.93239437 1.13061324
C -2.06999001 1.53216653 2.32534822
C 0.50204156 0.43514398 -1.51252771
C 0.56071188 -0.90742794 -1.08775847
C 1.24396209 -1.86312844 -1.84460966
C 1.87210640 -1.46241542 -3.03788575
C 1.81378584 -0.12846945 -3.45995684
C 1.12609521 0.83345357 -2.69782367
O -0.16363240 1.43476698 -0.80159900
O -0.04120456 -1.36653915 0.08468506
Cl 1.04154356 2.45388316 -3.18743563
Cl 2.57871405 0.33866528 -4.90520067
Cl 2.70772803 -2.61227085 -3.97149627
Cl 1.30044712 -3.47135188 -1.31255275
Cl -1.23840226 -2.38359826 2.47560651
Cl -2.77047147 -0.26827361 4.19578725
Cl -1.49935513 3.54103276 0.59970148
H -0.77190358 1.64631001 3.65848275
Cl -2.90100591 2.68309395 3.26170088
H -0.59341729 2.30270610 4.00593886
1 2 1.5 6 1.5 20 1.0
2 3 1.5 19 1.0
3 4 1.5 14 1.0
4 5 1.5 13 1.0
5 6 1.5 21 1.0
6 23 1.0
7 8 1.5 12 1.5 13 1.0
8 9 1.5 14 1.0
9 10 1.5 18 1.0
10 11 1.5 17 1.0
11 12 1.5 16 1.0
12 15 1.0
13
14
15
16
17
18
19
20
21
22 24 1.0
23
24
B 11 16 F
B 11 12 F
B 10 11 F
B 10 17 F
B 10 9 F
B 9 18 F
B 9 8 F
B 12 15 F
B 12 7 F
B 8 7 F
B 8 14 F
B 14 3 F
B 7 13 F
B 13 4 F
B 4 3 F
B 3 2 F
B 2 19 F
B 2 1 F
B 1 20 F
B 1 6 F
B 6 5 F
B 5 21 F
B 5 4 F
Title Card Required
0 1
C 1.65325616 -1.12311929 -2.76694766
C 0.88783197 0.01100823 -2.43826249
C 0.22773727 0.03381621 -1.20633940
C 0.32573968 -1.05735655 -0.32132887
C 1.09253749 -2.17501338 -0.66479441
C 1.76304229 -2.20791559 -1.89530869
C -1.04102989 0.05490844 1.20770764
C -1.13941340 1.14849640 0.32217401
C -1.88787881 2.27678187 0.66630175
C -2.54303645 2.30497079 1.91109517
C -2.44558349 1.22041743 2.79049915
C -1.69140687 0.08440955 2.44450695
O -0.31288868 -1.09734986 0.92240344
O -0.51528978 1.18144651 -0.92554881
Cl -1.55880300 -1.24066028 3.49388068
Cl -3.24339225 1.27030400 4.29228688
Cl -3.45916246 3.67123370 2.34485589
Cl -1.99063368 3.57824169 -0.41536444
Cl 0.75664996 1.33612320 -3.48816135
Cl 2.45951321 -1.17234879 -4.27297206
Cl 1.19166711 -3.48350956 0.41946466
H 2.37102416 -3.07747622 -2.16332703
Cl 3.89065973 -0.73859694 -0.60080284
H 4.90970397 -0.13971903 -0.06213941
1 2 1.5 6 1.5 20 1.0
2 3 1.5 19 1.0
3 4 1.5 14 1.0
4 5 1.5 13 1.0
5 6 1.5 21 1.0
6 22 1.0
7 8 1.5 12 1.5 13 1.0
8 9 1.5 14 1.0
9 10 1.5 18 1.0
10 11 1.5 17 1.0
11 12 1.5 16 1.0
12 15 1.0
13
14
15
16
17
18
19
20
21
22
23 24 1.0
24
|
|
发表于 Post on 2022-7-15 10:43:14
收藏 Add to favorites