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best wishes
From: Dear
CCLer, I help colleague to calculate a
system that, organic small molecules chelate to Co using G03. We guess a
structure
initially. It always failure to convergence at L502. The input file attached as
follow, please help me to find out the problem. Thank you very much!
%mem=3000MB %nproc=4 #P opt freq hf/gen pseudo=read
geom=connectivity Title Card
Required 0 4 C
4.74525520 -3.67512720
1.64681896 O
5.10508314 -2.53544589
2.19217125 C
4.85956762 -5.18545529
1.73580983 C
4.58521757 -5.60919292
0.46470138 C
4.27249582 -4.36562042
-0.46416142 O
4.23298657 -4.30269998
-1.71604055 C
4.64216253 -7.09031581
0.12698424 C
4.97515467 -7.93564207
1.14761972 C
5.28119481 -7.36913787
2.57683373 N
4.05062182 -3.31713815
0.50165371 O
2.69433378 -3.21505697
0.57982506 H
4.43223021 -7.44969985
-0.86158082 H
5.02970811 -8.99089610
0.97112771 H
5.54497203 -8.04711255
3.36349801 H
2.34385831 -2.89349992
-0.25428833 C
5.31341686 1.66031382
-0.78512135 C
4.98786778 3.93187093
-1.40686954 C
6.56916759 1.77044156
-0.62648683 C
5.01015974 0.22804829
-0.43793402 C
6.51978706 4.14521452
-1.21018903 H
4.38053767 4.74962945
-1.71969890 C
7.10784955 0.39759476
-0.20243518 C
7.29384554 3.09703004
-0.83215327 O
3.91309793 -0.31812257
-0.16717367 N
6.15960375 -0.79342173
-0.34646311 H
6.95576183 5.10869234
-1.37357152 O
8.27856372 0.25784896
0.23375347 H
8.35076285 3.19374590
-0.68744872 O
7.00683015 -1.30547240
0.58396554 H
6.66521277 -1.12500116
1.46484117 N
4.43827012 2.76039479
-1.19014305 N
5.22156463 -6.08676647
2.83244035 Co
4.78541031 -1.70466342
0.53684476 1 2 2.0 3 1.0 10
1.0 2 33
1.0 3 4 2.0 32
1.0 4 5 1.0 7
1.0 5 6 2.0 10
1.0 6 7 8 2.0 12
1.0 8 9 1.0 13
1.0 9 14 1.0 32
2.0 10 11 1.0 33
1.0 11 15
1.0 12 13 14 15 16 18 2.0 19 1.0 31
1.0 17 20 1.0 21 1.0 31
2.0 18 22 1.0 23
1.0 19 24 2.0 25
1.0 20 23 2.0 26
1.0 21 22 27 2.0 25
1.0 23 28
1.0 24 33
1.0 25 29 1.0 33
1.0 26 27 28 29 30
1.0 30 31 32 33 C O N H
0 6 **** Co 0 LanL2DZ **** Co 0 LanL2DZ **** best wishes |