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wynli

铁虫 (小有名气)

应助: 0 (幼儿园)
金币: 36.5
散金: 19
红花: 1
帖子: 158
在线: 68.3小时
虫号: 1165417
注册: 2010-12-08
专业: 理论和计算化学

[求助] 我的输入文件一开始就出现错误怎么办呢、。。。。。

# genecp B3LYP opt

Title Card Required

1 1 1 1 0 1 0 1 0 1 0 1
Cu 0.13613861 -1.28701840 -0.01684799 1
C -1.80386139 -1.28699449 -0.01684799 2
C 0.78281647 -0.37250205 1.56715567 3
C 0.78281647 -0.37250205 -1.60085165 4
C 0.78278308 -3.11607578 -0.01684799 5
O 1.15462290 0.15329771 -2.51157211 4
O 1.15462290 0.15329771 2.47787612 3
O -2.91926139 -1.28696701 -0.01684797 2
O 1.15457032 -4.16768950 -0.01684799 5
C    0
S 6 1.00
4232.6100000             0.0020290
634.8820000             0.0155350
146.0970000             0.0754110
   42.4974000             0.2571210
   14.1892000             0.5965550
   1.9666000             0.2425170
S 1 1.00
   5.1477000             1.0000000
S 1 1.00
   0.4962000             1.0000000
S 1 1.00
   0.1533000             1.0000000
P 4 1.00
   18.1557000             0.0185340
   3.9864000             0.1154420
   1.1429000             0.3862060
   0.3594000             0.6400890
P 1 1.00
   0.1146000             1.0000000
D 1 1.00
   0.7500000             1.0000000
****
O    0
S 6 1.00
7816.5400000             0.0020310
1175.8200000             0.0154360
273.1880000             0.0737710
   81.1696000             0.2476060
   27.1836000             0.6118320
   3.4136000             0.2412050
S 1 1.00
   9.5322000             1.0000000
S 1 1.00
   0.9398000             1.0000000
S 1 1.00
   0.2846000             1.0000000
P 4 1.00
   35.1832000             0.0195800
   7.9040000             0.1241890
   2.3051000             0.3947270
   0.7171000             0.6273750
P 1 1.00
   0.2137000             1.0000000
D 1 1.00
   0.8500000             1.0000000
****
Cu    0
S 6 1.00
337200.0000000             0.0002800
  50072.9000000             0.0021700
  11373.4000000             0.0112200
3239.8200000             0.0446210
1071.9700000             0.1383600
395.0990000             0.3125500
S 2 1.00
158.3990000             0.4106000
   67.3591000             0.2145300
S 1 1.00
   22.2983000             1.0000000
S 1 1.00
   9.3935700             1.0000000
S 1 1.00
   2.5784800             1.0000000
S 1 1.00
   0.9640800             1.0000000
S 1 1.00
   0.1133030             1.0000000
S 1 1.00
   0.0407910             1.0000000
P 3 1.00
2245.2900000             0.0022600
532.1060000             0.0184100
172.1950000             0.0864600
P 3 1.00
   65.3239000             0.2545000
   27.0551000             0.4341900
   11.7435000             0.3339000
P 1 1.00
   4.6938200             1.0000000
P 2 1.00
   1.9066700             0.5693600
   0.7114450             0.2470200
P 1 1.00
   0.2325980             1.0000000
P 1 1.00
   0.0692990             1.0000000
D 3 1.00
   48.5439000             0.0309700
   13.5490000             0.1619600
   4.5162800             0.3781200
D 1 1.00
   1.4732900             1.0000000
D 1 1.00
   0.4148750             1.0000000
D 1 1.00
   0.1491000             1.0000000
F 3 1.00
   8.0267373             0.1737857
   2.8785728             0.5973381
   1.2326390             0.3929396
****

输出的一开始就错误

Symbolic Z-matrix:
Charge =  1 Multiplicity = 1
C                   0.13614  -1.28702  -0.01685
C                   -1.80386  -1.28699  -0.01685
C                   0.78282  -0.3725 1.56716
C                   0.78282  -0.3725 -1.60085
C                   0.78278  -3.11608  -0.01685
O                   1.15462 0.1533 -2.51157
O                   1.15462 0.1533 2.47788
O                   -2.91926  -1.28697  -0.01685
O                   1.15457  -4.16769  -0.01685
  WANTED A FLOATING POINT NUMBER AS INPUT.
  FOUND AN END-OF-LINE FOR INPUT.
C    0












      ?
Error termination via Lnk1e in e:\G09W\l101.exe at Mon Nov 21 15:49:11 2011.
Job cpu time:  0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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