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ww1987

铁杆木虫 (小有名气)

应助: 0 (幼儿园)
金币: 6781.7
散金: 4
帖子: 168
在线: 310.1小时
虫号: 658113
注册: 2008-11-19
性别: GG
专业: 理论和计算化学

[交流] 【求助】帮忙看看为什么用高斯计算不了已有1人参与

#p b3lyp/sto-3g opt test

Generated

0 1
C -1.9779 0.6685 -0.0000
H -4.5127 -0.4552 5.3886
C -1.8299 -0.5426 0.7226
C -0.6193 -1.2231 0.7908
C 0.4428 -0.6257 0.1211
C 0.2952 0.5850 -0.6008
C -0.9213 1.2532 -0.6892
C -3.3942 1.1400 0.1752
H -4.6738 -1.0393 3.6788
N -4.0402 0.1886 1.0152
H -6.1517 -0.4731 4.5911
H -0.5064 -2.1659 1.3482
C 1.8877 -1.0397 0.0409
C 4.1851 -0.5244 2.7410
N 2.5591 -0.0392 -0.7092
H 5.1098 -1.0709 3.0729
H -1.0367 2.1893 -1.2579
C 1.6434 0.9628 -1.1452
H 3.7836 0.0581 3.6127
O 2.3949 -2.0622 0.5072
C -3.1512 -0.8637 1.3634
C -5.3571 0.3667 1.5533
O 1.9334 1.9271 -1.8527
O -3.4420 -1.8582 2.0305
O -3.9308 2.1323 -0.3170
C -5.4871 1.3807 2.7099
H -6.0124 0.7547 0.7185
H -5.7381 -0.6436 1.8771
H -6.5981 1.4918 2.8924
H -5.0933 2.3773 2.3534
N -4.7734 1.0476 3.9338
C -5.0555 -0.2896 4.4208
C 3.9828 0.1167 -0.8217
C -4.9991 2.0311 4.9870
H -6.0982 2.1470 5.2246
H -4.4796 1.6554 5.9169
C -4.4736 3.4507 4.7026
H -5.0653 3.9266 3.8685
H -4.6406 4.0476 5.6471
C 4.8104 -0.2951 0.4158
N 4.4297 0.3860 1.6413
C 5.2860 1.5003 2.0102
C 4.6893 2.8892 1.6937
H 4.1890 1.1971 -1.0755
H 4.3411 -0.5255 -1.6789
H 5.8873 -0.0971 0.1376
H 4.6988 -1.4116 0.5457
H 3.4183 -1.2807 2.4241
H 5.5080 1.4683 3.1174
H 6.2773 1.4687 1.4696
H 4.5987 3.0183 0.5759
H 5.4244 3.6531 2.0832
C -1.1307 3.7664 3.0823
C -0.7691 3.1605 4.3126
C 0.5415 2.7943 4.6000
C 1.4707 3.0495 3.5970
C 1.1077 3.6600 2.3704
C -0.1989 4.0419 2.0883
C 2.9437 2.7419 3.5407
N 3.4033 3.1710 2.2679
C 2.3397 3.7486 1.5167
C -2.6154 3.9914 3.0958
N -3.0838 3.5440 4.3619
C -2.0195 3.0044 5.1352
O 3.6340 2.2382 4.4294
O 2.4492 4.2381 0.3925
O -2.1245 2.5302 6.2670
O -3.3209 4.4785 2.2115
H 0.8233 2.3251 5.5554
H -0.4784 4.5234 1.1381

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