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liruzhen

银虫 (初入文坛)

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虫号: 3289087
注册: 2014-06-23
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[交流] .hin文件数字的都代表了什么

hyperchem 里采用从头算法计算，并对分子进行几何优化之后得到的.hin文件中每个原子后面的数字都代表什么含义啊
forcefield mm+
sys 0 0 1
view 40 0.22659 55 15 0.9738839 0.1010551 0.2033177 0.05045597 0.7767695 -0.6277606 -0.2213694 0.6216245 0.7513845 0.84281 0.65505 -54.972
seed 0
mol 1
atom 1 - C C3 - -0.05781323 -2.588467 -1.323373 -2.990994e-007 3 2 d 6 s 8 s
basisset 1 STO-3G
atom 2 - C C3 - -0.05463902 -2.590494 0.06377429 5.705959e-007 3 1 d 3 s 9 s
basisset 2 STO-3G
atom 3 - C C3 - -0.0557916 -1.394558 0.765752 -1.819954e-007 3 2 s 4 d 10 s
basisset 3 STO-3G
atom 4 - C C3 - 0.04806843 -0.2006259 0.05662702 -9.66261e-008 3 3 d 5 s 7 s
basisset 4 STO-3G
atom 5 - C C3 - -0.05577915 -0.182025 -1.331885 -2.182054e-007 3 4 s 6 d 11 s
basisset 5 STO-3G
atom 6 - C C3 - -0.05467633 -1.387491 -2.017506 4.909837e-007 3 5 d 1 s 12 s
basisset 6 STO-3G
atom 7 - Cl CL - -0.1585711 1.343765 0.949849 -5.937159e-007 1 4 s
basisset 7 STO-3G
atom 8 - H H - 0.07173969 -3.525638 -1.86523 3.449226e-008 1 1 s
basisset 8 STO-3G
atom 9 - H H - 0.07369049 -3.527603 0.6064467 1.305029e-007 1 2 s
basisset 9 STO-3G
atom 10 - H H - 0.08503446 -1.383577 1.847917 -2.607522e-007 1 3 s
basisset 10 STO-3G
atom 11 - H H - 0.08504027 0.7607524 -1.863411 -1.462333e-007 1 5 s
basisset 11 STO-3G
atom 12 - H H - 0.07369744 -1.385935 -3.100183 5.700529e-007 1 6 s
basisset 12 STO-3G
endmol 1

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