24小时热门版块排行榜

返回列表

戴世杰

木虫 (著名写手)

应助: 103 (高中生)
金币: 4018.4
散金: 1099
红花: 18
帖子: 1218
在线: 745.7小时
虫号: 1275484
注册: 2011-04-23
专业: 食品加工技术

[交流] 优化C60时出错，不知道什么原因？已有2人参与

%Chk=c60o
%rwf=f:\1,2gb,f:\2,2gb,f:\3,2gb,-1
#T PM3 OPT=AddRedundant NOSYMM TEST

C60O C2v Epoxide PM3 Optimization

0,1
C
C,1,R2
C,1,R3,2,A3
C,1,R4,2,A4,3,D4,0
O,1,R5,2,A5,3,D5,0
C,2,R6,1,A6,3,D6,0
C,3,R7,1,A7,2,D7,0
C,4,R8,1,A8,2,D8,0
C,4,R9,1,A9,8,D9,0
C,2,R10,1,A10,6,D10,0
C,3,R11,1,A11,7,D11,0
C,8,R12,4,A12,1,D12,0
C,9,R13,4,A13,1,D13,0
C,9,R14,4,A14,13,D14,0
C,10,R15,2,A15,1,D15,0
C,6,R16,2,A16,1,D16,0
C,11,R17,3,A17,1,D17,0
C,8,R18,4,A18,12,D18,0
C,7,R19,3,A19,1,D19,0
C,14,R20,9,A20,4,D20,0
C,15,R21,10,A21,2,D21,0
C,15,R22,10,A22,21,D22,0
C,16,R23,6,A23,2,D23,0
C,17,R24,11,A24,3,D24,0
C,18,R25,8,A25,4,D25,0
C,19,R26,7,A26,3,D26,0
C,17,R27,11,A27,24,D27,0
C,13,R28,9,A28,4,D28,0
C,12,R29,8,A29,4,D29,0
C,22,R30,15,A30,10,D30,0
C,23,R31,16,A31,6,D31,0
C,26,R32,19,A32,7,D32,0
C,27,R33,17,A33,11,D33,0
C,21,R34,15,A34,10,D34,0
C,20,R35,14,A35,9,D35,0
C,28,R36,13,A36,9,D36,0
C,24,R37,17,A37,11,D37,0
C,29,R38,12,A38,8,D38,0
C,25,R39,18,A39,8,D39,0
C,32,R40,26,A40,19,D40,0
C,31,R41,23,A41,16,D41,0
C,30,R42,22,A42,15,D42,0
C,34,R43,21,A43,15,D43,0
C,36,R44,28,A44,13,D44,0
C,35,R45,20,A45,14,D45,0
C,37,R46,24,A46,17,D46,0
C,33,R47,27,A47,17,D47,0
C,38,R48,29,A48,12,D48,0
C,39,R49,25,A49,18,D49,0
C,44,R50,36,A50,28,D50,0
C,48,R51,38,A51,29,D51,0
C,40,R52,32,A52,26,D52,0
C,41,R53,31,A53,23,D53,0
C,43,R54,34,A54,21,D54,0
C,42,R55,30,A55,22,D55,0
C,46,R56,37,A56,24,D56,0
C,47,R57,33,A57,27,D57,0
C,50,R58,44,A58,36,D58,0
C,51,R59,48,A59,38,D59,0
C,52,R60,40,A60,32,D60,0
C,58,R61,50,A61,44,D61,0

R2=1.49535641
R3=1.49535641
R4=1.53321355
R5=1.42551113
R6=1.44774096
R7=1.44774027
R8=1.49535946
R9=1.49536168
R10=1.3756873
R11=1.37568552
R12=1.44774423
R13=1.44774173
R14=1.37568491
R15=1.45416999
R16=1.38597998
R17=1.45416931
R18=1.37568725
R19=1.38598006
R20=1.45416609
R21=1.45632884
R22=1.38595724
R23=1.45825587
R24=1.4563289
R25=1.45417225
R26=1.45825525
R27=1.38595684
R28=1.38598065
R29=1.38598111
R30=1.45822552
R31=1.45700216
R32=1.457005
R33=1.45822568
R34=1.38335307
R35=1.38595789
R36=1.45825412
R37=1.38335504
R38=1.45825436
R39=1.38596033
R40=1.38440208
R41=1.38440144
R42=1.38348133
R43=1.45798272
R44=1.45700441
R45=1.45822584
R46=1.45798303
R47=1.38348363
R48=1.45700306
R49=1.45822667
R50=1.3844079
R51=1.38440679
R52=1.45721735
R53=1.45721789
R54=1.45695498
R55=1.45695549
R56=1.45695299
R57=1.45695568
R58=1.45722338
R59=1.45722462
R60=1.45758178
R61=1.45758638
A3=105.61375105
A4=117.20185845
A5=125.40244377
A6=108.24546519
A7=108.2455308
A8=117.2037004
A9=117.20359788
A10=121.45307258
A11=121.45396015
A12=108.24547973
A13=108.24557773
A14=121.45199351
A15=119.91879297
A16=120.48768689
A17=119.91863207
A18=121.45213562
A19=120.48765803
A20=119.91957419
A21=108.46948035
A22=120.30147879
A23=120.24433549
A24=108.47012548
A25=119.91922804
A26=120.2443314
A27=120.3016762
A28=120.48657912
A29=120.48677426
A30=120.12610767
A31=107.9342618
A32=107.93437805
A33=120.12595988
A34=120.17920248
A35=120.30059295
A36=120.24457316
A37=120.17877627
A38=120.24451504
A39=120.30080689
A40=119.94018579
A41=119.94027125
A42=119.96225733
A43=120.01590518
A44=107.93467656
A45=120.12668975
A46=120.01569516
A47=119.96203124
A48=107.9346682
A49=120.1264967
A50=119.94016518
A51=119.94009608
A52=119.97699407
A53=119.97685117
A54=107.99831404
A55=120.03834714
A56=107.99842658
A57=120.03827426
A58=119.97683531
A59=119.97667164
A60=108.00949397
A61=108.00962598
D4=-132.63241181
D5=159.48634674
D6=-7.65758654
D7=7.65774636
D8=127.1889182
D9=-127.19076792
D10=144.75865604
D11=-144.76039117
D12=-140.29236982
D13=140.29258697
D14=-144.7578237
D15=-143.75954046
D16=148.79097708
D17=143.75887629
D18=144.75789292
D19=-148.79185282
D20=143.75912587
D21=144.18214608
D22=-143.25835619
D23=-139.98432213
D24=-144.18151878
D25=-143.7587696
D26=139.98407379
D27=143.26052626
D28=-148.78834678
D29=148.78839969
D30=138.72259744
D31=142.5420138
D32=-142.54181225
D33=-138.72421055
D34=-143.24752209
D35=-0.92594463
D36=139.98373623
D37=143.24825967
D38=-139.98367121
D39=0.9254412
D40=142.41820441
D41=-142.41879571
D42=0.29370723
D43=138.34803397
D44=-142.54405054
D45=-138.72255196
D46=-138.34684908
D47=-0.29364023
D48=142.54376116
D49=138.72256159
D50=142.41870865
D51=-142.41890852
D52=-138.13740686
D53=138.13770734
D54=-142.30536308
D55=-138.07310741
D56=142.30540177
D57=138.07248111
D58=-138.13624978
D59=138.13662859
D60=142.66048342
D61=142.65958631

1 4
1 5
1 5 4

--Link1--
%Chk=c60o
%NoSave
#T PM3 OPT=AddRedundant NOSYMM TEST

C60O Cs Open Isomer PM3 Optimization

0,1
C
C,1,R2
C,1,R3,2,A3
C,1,R4,2,A4,3,D4,0
C,2,R5,1,A5,3,D5,0
C,3,R6,1,A6,2,D6,0
C,4,R7,1,A7,2,D7,0
C,4,R8,1,A8,7,D8,0
C,2,R9,1,A9,5,D9,0
C,3,R10,1,A10,6,D10,0
C,7,R11,4,A11,1,D11,0
C,8,R12,4,A12,1,D12,0
C,8,R13,4,A13,12,D13,0
C,9,R14,2,A14,1,D14,0
C,5,R15,2,A15,1,D15,0
C,10,R16,3,A16,1,D16,0
C,7,R17,4,A17,11,D17,0
C,6,R18,3,A18,1,D18,0
O,5,R19,2,A19,15,D19,0
C,13,R20,8,A20,4,D20,0
C,14,R21,9,A21,2,D21,0
C,14,R22,9,A22,21,D22,0
C,15,R23,5,A23,2,D23,0
C,16,R24,10,A24,3,D24,0
C,17,R25,7,A25,4,D25,0
C,18,R26,6,A26,3,D26,0
C,16,R27,10,A27,24,D27,0
C,12,R28,8,A28,4,D28,0
C,11,R29,7,A29,4,D29,0
C,22,R30,14,A30,9,D30,0
C,23,R31,15,A31,5,D31,0
C,26,R32,18,A32,6,D32,0
C,27,R33,16,A33,10,D33,0
C,21,R34,14,A34,9,D34,0
C,20,R35,13,A35,8,D35,0
C,28,R36,12,A36,8,D36,0
C,24,R37,16,A37,10,D37,0
C,29,R38,11,A38,7,D38,0
C,25,R39,17,A39,7,D39,0
C,32,R40,26,A40,18,D40,0
C,31,R41,23,A41,15,D41,0
C,30,R42,22,A42,14,D42,0
C,34,R43,21,A43,14,D43,0
C,36,R44,28,A44,12,D44,0
C,35,R45,20,A45,13,D45,0
C,37,R46,24,A46,16,D46,0
C,33,R47,27,A47,16,D47,0
C,38,R48,29,A48,11,D48,0
C,39,R49,25,A49,17,D49,0
C,44,R50,36,A50,28,D50,0
C,48,R51,38,A51,29,D51,0
C,40,R52,32,A52,26,D52,0
C,41,R53,31,A53,23,D53,0
C,43,R54,34,A54,21,D54,0
C,42,R55,30,A55,22,D55,0
C,46,R56,37,A56,24,D56,0
C,47,R57,33,A57,27,D57,0
C,50,R58,44,A58,36,D58,0
C,51,R59,48,A59,38,D59,0
C,52,R60,40,A60,32,D60,0
C,58,R61,50,A61,44,D61,0

R2=1.46775263
R3=1.46775291
R4=1.3944312
R5=1.45355452
R6=1.45355243
R7=1.45795573
R8=1.45795645
R9=1.39129167
R10=1.39129024
R11=1.45770252
R12=1.45770489
R13=1.37848556
R14=1.45469841
R15=1.38230064
R16=1.45469664
R17=1.37848599
R18=1.38229926
R19=1.39826252
R20=1.45731029
R21=1.45718962
R22=1.38402804
R23=1.48017856
R24=1.45719237
R25=1.4573102
R26=1.48017982
R27=1.3840289
R28=1.38464316
R29=1.38464381
R30=1.44867944
R31=1.46557687
R32=1.46557642
R33=1.44868203
R34=1.38469895
R35=1.38323826
R36=1.45728714
R37=1.38470056
R38=1.45728818
R39=1.3832396
R40=1.38364087
R41=1.38364347
R42=1.38284914
R43=1.45713284
R44=1.4581593
R45=1.45705231
R46=1.45713466
R47=1.38285024
R48=1.45816149
R49=1.4570533
R50=1.38394179
R51=1.38394344
R52=1.45915405
R53=1.459155
R54=1.45812633
R55=1.45536555
R56=1.45812704
R57=1.45536737
R58=1.45754244
R59=1.45754569
R60=1.45718891
R61=1.45767148
A3=115.89849194
A4=117.91947708
A5=115.37541142
A6=115.37518877
A7=121.82086663
A8=121.81968841
A9=119.38634624
A10=119.38732007
A11=108.96537479
A12=108.96506159
A13=119.77722153
A14=120.66751194
A15=119.14041777
A16=120.6674771
A17=119.777088
A18=119.14016741
A19=116.17467458
A20=120.50959889
A21=108.49996438
A22=118.91492322
A23=125.13480721
A24=108.49997052
A25=120.50982866
A26=125.13423958
A27=118.91469633
A28=120.12921315
A29=120.12922608
A30=120.6619598
A31=106.12893867
A32=106.12902082
A33=120.66177404
A34=120.00079158
A35=119.85271283
A36=119.91485224
A37=120.00098129
A38=119.91484785
A39=119.85250975
A40=121.76952492
A41=121.76948676
A42=119.87233417
A43=120.01162299
A44=107.983276
A45=119.96071737
A46=120.01171952
A47=119.87253489
A48=107.98325012
A49=119.9606381
A50=119.97228606
A51=119.97236504
A52=120.65817245
A53=120.65796963
A54=108.05675895
A55=119.75758787
A56=108.05691657
A57=119.75776302
A58=120.02043072
A59=120.02026663
A60=107.93554397
A61=108.03318507
D4=-147.81494932
D5=-5.8892039
D6=5.88963465
D7=144.30649262
D8=-141.45116683
D9=147.19180381
D10=-147.19369478
D11=-144.12431128
D12=144.12466343
D13=-142.99769544
D14=-134.54655725
D15=119.84895587
D16=134.54764204
D17=142.99787648
D18=-119.8506755
D19=-152.70911047
D20=137.32287127
D21=145.32120012
D22=-141.11395923
D23=-116.58685938
D24=-145.32064252
D25=-137.323118
D26=116.58613103
D27=141.11361153
D28=-141.02670014
D29=141.02672437
D30=135.87442887
D31=152.62007066
D32=-152.61909863
D33=-135.87368316
D34=-141.1726964
D35=0.34254697
D36=137.18097937
D37=141.17215891
D38=-137.18093934
D39=-0.34250574
D40=147.81269305
D41=-147.81241203
D42=2.09454512
D43=138.46597247
D44=-141.90215088
D45=-137.1503519
D46=-138.46563787
D47=-2.09465233
D48=141.9020659
D49=137.15014175
D50=142.28842821
D51=-142.28852777
D52=-139.01279739
D53=139.01251385
D54=-142.93828521
D55=-139.79975698
D56=142.93812885
D57=139.8000369
D58=-137.91541376
D59=137.91549635
D60=142.05729507
D61=142.42600045

5 19
5 6
5 19 6

回复此楼