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xujun0309369

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 902.5
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在线: 64.5小时
虫号: 513377
注册: 2008-02-27

[求助] 求助高人计算-有效期至10.1

实验室条件有限，请求条件好的代算，下面的是gif文件，已经优化过了，用Gaussian03软件计算，机组已经设计好了，直接输入就好

该物质是卟啉化合物，分子较大，计算时间会比较长，对电脑的要求也会比较高

%Chk=ttpopt.chk
# B3LYP/3-21G* OPT FREQ=RAMAN

TPP

0 1
C                0    -4.344163 1.003108 0.000000
C                0    -4.426824 -0.359329 0.000000
C                0    -3.021841 -0.872044 0.000000
N                0    -2.145740 0.137844 0.000000
C                0    -2.893896 1.350141 0.000000
C                0       0.942045 4.185998 0.000000
C                0    -0.463644 4.292565 0.000000
C                0    -0.996235 2.965219 0.000000
N                0       0.075163 2.078850 0.000000
C                0       1.268092 2.793539 0.000000
C                0    -2.381502 2.608166 0.000000
C                0       4.158318 -1.009685 0.000000
C                0       4.281969 0.349586 0.000000
C                0       2.900563 0.911010 0.000000
N                0       1.978111 -0.174682 0.000000
C                0       2.692095 -1.304920 0.000000
C                0       2.583635 2.231770 0.000000
C                0    -1.086512 -4.235697 0.000000
C                0       0.271530 -4.338594 0.000000
C                0       0.848074 -2.963056 0.000000
N                0    -0.239948 -2.078636 0.000000
C                0    -1.448978 -2.789035 0.000000
C                0    -2.709179 -2.272704 0.000000
C                0       2.171762 -2.642409 0.000000
C                0       3.768442 2.927961 0.000000
C                0       3.219882 -3.514304 0.000000
C                0    -3.201689 3.664019 0.000000
C                0    -3.663724 -3.280527 0.000000
C                0       3.846519 4.309101 0.000000
C                0       5.045747 2.809278 0.000000
C                0       6.178487 3.710728 0.000000
C                0       4.773201 5.164119 0.000000
C                0       6.038468 4.790294 0.000000
C                0       2.931685 -4.712433 0.000000
C                0       4.596019 -3.447582 0.000000
C                0    -5.042879 -2.703340 0.000000
C                0    -3.439669 -4.632150 0.000000
C                0    -4.616789 3.586171 0.000000
C                0    -2.810250 5.025450 0.000000
C                0    -4.350988 -5.478613 0.000000
C                0    -5.866827 -3.739530 0.000000
C                0    -5.315929 4.643475 0.000000
C                0    -3.534377 6.038969 0.000000
C                0       3.638049 -5.773294 0.000000
C                0       5.320027 -4.427574 0.000000
C                0       4.817105 -5.682164 0.000000
C                0    -5.622049 -5.051444 0.000000
C                0    -4.824541 5.811321 0.000000
H                0    -5.138815 1.743932 0.000000
H                0    -5.302562 -1.001184 0.000000
H                0       1.663387 4.997689 0.000000
H                0    -1.054431 5.203611 0.000000
H                0       0.000000 1.088428 0.000000
H                0       4.927024 -1.776133 0.000000
H                0       5.179088 0.962373 0.000000
H                0    -1.717212 -4.915402 0.000000
H                0       0.722274 -5.038087 0.000000
H                0    -0.165181 -1.091593 0.000000
H                0       2.818249 4.699555 0.000000
H                0       5.238050 1.846416 0.000000
H                0       7.232818 3.361578 0.000000
H                0       4.523670 6.158868 0.000000
H                0       6.947837 5.409133 0.000000
H                0       1.961613 -5.062888 0.000000
H                0       5.010199 -2.634848 0.000000
H                0    -5.552684 -2.014983 0.000000
H                0    -2.643009 -4.688237 0.000000
H                0    -4.882994 2.978749 0.000000
H                0    -1.838386 5.284151 0.000000
H                0    -4.249503 -6.350562 0.000000
H                0    -6.800470 -3.443144 0.000000
H                0    -6.259988 4.591187 0.000000
H                0    -3.057834 6.999856 0.000000
H                0       3.156181 -6.751514 0.000000
H                0       6.314428 -4.406918 0.000000
H                0       5.456827 -6.565536 0.000000
H                0    -6.347174 -5.591075 0.000000
H                0    -5.189868 6.613599 0.000000

[ Last edited by xujun0309369 on 2008-9-19 at 15:29 ]

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