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lion0528

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 2694.6
散金: 63
红花: 2
帖子: 175
在线: 67.3小时
虫号: 1269238
注册: 2011-04-18
专业: 理论和计算化学

[求助] 急！！！使用AV5Z基组计算Kr原子的单点输入文件出错

输入文件如下

%chk=kr-sp
%mem=7500MB
%nprocshared=4
#p wb97xd/aug-cc-pv5z

0 1
kr 0.0000 0.0000 0.00000

Kr 0
S 22 1.00
182822090.0000000          0.00000018
27356156.0000000          0.00000142
6221170.4000000          0.00000746
1760277.9000000          0.00003159
573193.8200000             0.00011575
206258.4500000             0.0003815
  80026.6690000             0.0011590
  32939.0840000             0.0032934
  14222.6330000             0.0088161
6393.0707000             0.0222180
2976.4538000             0.0520881
1430.5254000             0.1106356
707.9262100             0.2025326
359.8484700             0.2926350
187.1496500             0.2851224
   98.6345230             0.1455064
   50.5478690             0.0239939
   27.1670040          -0.0000949
   14.6150980             0.0005578
   7.6513520          -0.0002870
   3.9972630             0.0000966
   2.0858530          -0.0000784
S 22 1.00
182822090.0000000       -0.00000057
27356156.0000000          -0.00000045
6221170.4000000          -0.00000235
1760277.9000000          -0.00000994
573193.8200000          -0.0000364
206258.4500000          -0.0001201
  80026.6690000          -0.0003654
  32939.0840000          -0.0010407
  14222.6330000          -0.0028038
6393.0707000          -0.0071509
2976.4538000          -0.0172204
1430.5254000          -0.0384800
707.9262100          -0.0778628
359.8484700          -0.1347423
187.1496500          -0.1776148
   98.6345230          -0.1068413
   50.5478690             0.1896132
   27.1670040             0.5091871
   14.6150980             0.3939859
   7.6513520             0.0919032
   3.9972630             0.0039195
   2.0858530             0.0017496
S 22 1.00
182822090.0000000          0.00000002
27356156.0000000          0.00000018
6221170.4000000          0.00000094
1760277.9000000          0.00000399
573193.8200000             0.00001462
206258.4500000             0.00004819
  80026.6690000             0.0001467
  32939.0840000             0.0004177
  14222.6330000             0.0011267
6393.0707000             0.0028769
2976.4538000             0.0069549
1430.5254000             0.0156365
707.9262100             0.0320801
359.8484700             0.0568689
187.1496500             0.0784845
   98.6345230             0.0503398
   50.5478690          -0.1042742
   27.1670040          -0.3743761
   14.6150980          -0.4011131
   7.6513520             0.0968388
   3.9972630             0.6428776
   2.0858530             0.4860600
S 22 1.00
182822090.0000000       -0.000000006
27356156.0000000          -0.000000057
6221170.4000000          -0.000000300
1760277.9000000          -0.000001270
573193.8200000          -0.000004658
206258.4500000          -0.000015347
  80026.6690000          -0.000046736
  32939.0840000          -0.000133022
  14222.6330000          -0.000359062
6393.0707000          -0.0009165
2976.4538000          -0.0022184
1430.5254000          -0.0049883
707.9262100          -0.0102661
359.8484700          -0.0182445
187.1496500          -0.0254110
   98.6345230          -0.0163931
   50.5478690             0.0346977
   27.1670040             0.1321283
   14.6150980             0.1470925
   7.6513520          -0.0418216
   3.9972630          -0.3195240
   2.0858530          -0.4363286
S 1 1.00
   1.0147970             1.0000000
S 1 1.00
   0.5197880             1.0000000
S 1 1.00
   0.2451030             1.0000000
S 1 1.00
   0.1118960             1.0000000
S 1 1.00
   0.0442770             1.0000000
P 13 1.00
  42993.0560000             0.0000297
  10173.7230000             0.0002651
3303.1057000             0.0015416
1263.5400000             0.0069065
536.3654600             0.0251397
244.8761700             0.0750124
117.9911700             0.1767433
   59.0212480             0.3075135
   30.3560670             0.3470644
   15.8199770             0.2002802
   8.1045800             0.0430508
   4.0979640             0.0024772
   2.0560610             0.0006789
P 13 1.00
  42993.0560000          -0.0000121
  10173.7230000          -0.0001078
3303.1057000          -0.0006290
1263.5400000          -0.0028323
536.3654600          -0.0104462
244.8761700          -0.0319400
117.9911700          -0.0784599
   59.0212480          -0.1439719
   30.3560670          -0.1691703
   15.8199770          -0.0175966
   8.1045800             0.3002649
   4.0979640             0.4847661
   2.0560610             0.2967248
P 13 1.00
  42993.0560000             0.0000033
  10173.7230000             0.0000293
3303.1057000             0.0001713
1263.5400000             0.0007695
536.3654600             0.0028514
244.8761700             0.0087204
117.9911700             0.0216181
   59.0212480             0.0398024
   30.3560670             0.0474775
   15.8199770          -0.0004773
   8.1045800          -0.1021891
   4.0979640          -0.1823611
   2.0560610          -0.1173363
P 1 1.00
   0.9521450             1.0000000
P 1 1.00
   0.4447740             1.0000000
P 1 1.00
   0.1974960             1.0000000
P 1 1.00
   0.0838230             1.0000000
P 1 1.00
   0.0331290             1.0000000
D 9 1.00
2067.4360000             0.0000496
625.6937100             0.0004944
243.9467900             0.0030265
108.4237300             0.0133461
   52.0052160             0.0437869
   26.1154050             0.1114388
   13.5467480             0.2130341
   7.1058100             0.2979241
   3.7215540             0.3079660
D 1 1.00
   1.9291200             1.0000000
D 1 1.00
   0.9558260             1.0000000
D 1 1.00
   0.4051970             1.0000000
D 1 1.00
   0.1741000             1.0000000
D 1 1.00
   0.1014000             1.0000000
F 1 1.00
   0.3150000             1.0000000
F 1 1.00
   0.5870000             1.0000000
F 1 1.00
   1.0940000             1.0000000
F 1 1.00
   0.1784000             1.0000000
G 1 1.00
   0.5010000             1.0000000
G 1 1.00
   1.1040000             1.0000000
G 1 1.00
   0.2550000             1.0000000
H 1 1.00
   0.9303000             1.0000000
H 1 1.00
   0.5800000             1.0000000
****

输出结果
Leave Link 1 at Tue Dec  6 08:50:21 2011, MaxMem=  983040000 cpu:    0.1
(Enter /public/soft/Gauss09A02/g09/l101.exe)
----------------------------
0 1 kr 0.0000 0.0000 0.00000
----------------------------
Symbolic Z-matrix:
Charge and multiplicity card seems defective:
Charge is bogus.
  WANTED AN INTEGER AS INPUT.
  FOUND A STRING AS INPUT.
Kr  0

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