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#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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