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随鈊鎍欲

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 101.3
帖子: 30
在线: 8.8小时
虫号: 2346068
注册: 2013-03-14
性别: GG
专业: 药物化学

[求助] 求帮忙解释高斯运行过程出现2070问题

用高斯03计算，用DFT的方法，在B3LYP/6-31G(d)的理论水平上对化合物分子结构进行优化，计算其重组能，垂直电离势等，运行开始没问题，运行大概一小时就会出现2070问题，求大神帮忙解释。以下是高斯输入文件以及部分输出文件内容：
%chk=2-1.chk
# opt b3lyp/6-31g(d)

[No Title]

0 1
C 0 17.343866 -5.451054 -1.385430
C 0 16.778235 -6.725053 -1.760201
C 0 15.480455 -7.061384 -1.406243
C 0 14.663641 -6.087131 -0.739161
C 0 15.248899 -4.886181 -0.297352
C 0 16.654022 -4.648593 -0.488889
C 0 13.269612 -6.320018 -0.493279
C 0 12.470213 -5.373810 0.105934
C 0 13.064577 -4.131399 0.472576
C 0 14.393836 -3.883234 0.270185
C 0 11.028458 -5.487611 0.409385
C 0 10.462016 -4.326153 1.009249
Si 0 11.764164 -2.997041 1.188787
C 0 10.208575 -6.571151 0.188197
C 0 8.830064 -6.576420 0.591814
C 0 8.285370 -5.406693 1.163118
C 0 9.145574 -4.276074 1.368442
C 0 8.006590 -7.743156 0.437799
C 0 6.674484 -7.692598 0.825132
C 0 6.111805 -6.484450 1.360829
C 0 6.901997 -5.358772 1.537607
C 0 11.426342 -1.523000 0.092082
C 0 12.092792 -2.558404 2.973361
C 0 6.484206 -2.656208 5.788374
C 0 6.117763 -2.729659 4.300007
C 0 6.633528 -4.023464 3.652327
C 0 6.336639 -4.079899 2.143890
C 0 4.907576  -11.697731 3.345416
C 0 4.897190  -10.950385 2.004788
C 0 5.833272 -9.733085 2.029556
C 0 5.797508 -8.935636 0.713199
C 0 1.523000 -5.264774 -0.361104
C 0 2.313375 -5.807182 0.837654
C 0 3.811615 -5.922346 0.519323
C 0 4.630768 -6.427386 1.720595
C 0 12.377939 -9.569545 -4.527187
C 0 13.254054 -9.659098 -3.270929
C 0 14.063852 -8.372051 -3.048497
C 0 14.876839 -8.420426 -1.743048
C 0 20.421243 -3.371720 2.735386
C 0 19.175424 -2.909080 1.968521
C 0 18.561372 -4.042578 1.128622
C 0 17.328020 -3.561729 0.338469
C 0 8.732981  -10.354101 -3.828992
C 0 8.975957  -10.327039 -2.313742
C 0 8.466202 -9.023192 -1.680899
C 0 8.596325 -9.021162 -0.148229
C 0 20.426170 -1.842530 -3.456744
C 0 20.127710 -3.335340 -3.255997
C 0 18.991466 -3.553286 -2.239127
C 0 18.684649 -5.043239 -1.997311
C 0 19.804702  -10.698944 -0.982096
C 0 19.138147 -9.807782 -2.038794
C 0 18.361556 -8.646962 -1.397902
C 0 17.645094 -7.778561 -2.447364
H 0 12.827401 -7.281865 -0.792108
H 0 14.812402 -2.903934 0.545457
H 0 10.621411 -7.459319 -0.312527
H 0 8.739695 -3.358941 1.820250
H 0 10.647661 -0.881218 0.561698
H 0 12.362515 -0.935070 -0.037101
H 0 11.067753 -1.874301 -0.901281
H 0 11.288993 -1.883758 3.344210
H 0 13.075686 -2.042325 3.053053
H 0 12.109614 -3.487159 3.586468
H 0 6.094385 -1.707527 6.220593
H 0 6.032269 -3.520695 6.324268
H 0 7.591194 -2.687112 5.899693
H 0 6.568933 -1.858583 3.774230
H 0 5.008161 -2.716304 4.214131
H 0 7.734681 -4.084132 3.802494
H 0 6.109227 -4.878450 4.134901
H 0 5.235104 -4.055851 1.986376
H 0 6.813952 -3.204509 1.649284
H 0 4.219634  -12.570866 3.289374
H 0 5.939632  -12.052665 3.563706
H 0 4.571158  -11.011924 4.154898
H 0 3.860840  -10.604471 1.792440
H 0 5.253465  -11.647991 1.214103
H 0 5.523559 -9.061911 2.861646
H 0 6.871891  -10.107501 2.170450
H 0 6.173912 -9.577047 -0.114859
H 0 4.749482 -8.622932 0.506739
H 0 0.444685 -5.195156 -0.094347
H 0 1.646590 -5.951955 -1.227866
H 0 1.904413 -4.254393 -0.630221
H 0 2.179520 -5.117086 1.700567
H 0 1.928569 -6.823392 1.078509
H 0 4.191979 -4.918706 0.224706
H 0 3.927261 -6.661554 -0.304671
H 0 4.281384 -7.446191 2.001195
H 0 4.490984 -5.728584 2.575525
H 0 11.809580  -10.518289 -4.652172
H 0 11.664757 -8.721587 -4.421792
H 0 13.023577 -9.403873 -5.418519
H 0 13.958886  -10.513083 -3.383582
H 0 12.586448 -9.804796 -2.392383
H 0 14.764391 -8.236702 -3.902718
H 0 13.347435 -7.523366 -2.976041
H 0 15.698994 -9.161875 -1.857432
H 0 14.190607 -8.710908 -0.916322
H 0 20.830203 -2.522201 3.326857
H 0 20.145900 -4.202907 3.422468
H 0 21.190959 -3.725474 2.013468
H 0 19.460974 -2.074061 1.290307
H 0 18.415256 -2.582052 2.712810
H 0 19.326528 -4.414718 0.411115
H 0 18.236869 -4.851421 1.820894
H 0 17.650225 -2.748767 -0.350041
H 0 16.580156 -3.220713 1.088919
H 0 9.114681  -11.311338 -4.249435
H 0 9.266818 -9.501381 -4.305077
H 0 7.641790  -10.269250 -4.031156
H 0 8.443438  -11.186176 -1.847827
H 0 10.072679  -10.393987 -2.136298
H 0 7.393494 -8.893175 -1.947661
H 0 9.090560 -8.189967 -2.074194
H 0 8.051318 -9.898715 0.266064
H 0 9.674924 -9.075548 0.120909
H 0 21.249942 -1.724456 -4.195816
H 0 19.513355 -1.329744 -3.834354
H 0 20.731396 -1.391578 -2.486049
H 0 21.047033 -3.840483 -2.883916
H 0 19.807914 -3.761633 -4.233122
H 0 19.287114 -3.089856 -1.271349
H 0 18.072485 -3.085365 -2.657806
H 0 19.478946 -5.430261 -1.320498
H 0 18.641141 -5.469140 -3.024678
H 0 20.354984  -11.524749 -1.486085
H 0 19.024855  -11.127366 -0.313468
H 0 20.517339  -10.091340 -0.380652
H 0 19.925240 -9.389672 -2.705455
H 0 18.417125  -10.431582 -2.613050
H 0 19.075340 -8.008105 -0.831209
H 0 17.587117 -9.082181 -0.727381
H 0 18.404202 -7.270933 -3.083633
H 0 16.995655 -8.429612 -3.074365

Sum of Mulliken charges= 0.00000
Electronic spatial extent (au):  <R**2>= 64319.2138
Charge=    0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= -0.4172 Y= -0.0768 Z= -0.0429  Tot=    0.4264
Quadrupole moment (field-independent basis, Debye-Ang):
XX=  -325.8158 YY=  -338.9538 ZZ=  -360.3926
XY=    0.4676 XZ=    2.5418 YZ=    2.1836
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 15.9049 YY=    2.7669 ZZ= -18.6718
XY=    0.4676 XZ=    2.5418 YZ=    2.1836
Octapole moment (field-independent basis, Debye-Ang**2):
  XXX= -16.2849  YYY= -16.9980  ZZZ= -3.7462  XYY=    4.8059
  XXY= -1.9897  XXZ= -13.5270  XZZ= -14.4136  YZZ= -1.5077
  YYZ= -0.5912  XYZ= 15.5425
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX=-63789.7674 YYYY=-19033.5863 ZZZZ= -5581.6605 XXXY= -7.4643
XXXZ= 237.9199 YYYX= -19.2857 YYYZ= 96.8327 ZZZX= 63.3844
ZZZY= -13.2777 XXYY=-13951.7850 XXZZ=-12123.4851 YYZZ= -4218.7731
XXYZ= -38.9811 YYXZ= -25.0541 ZZXY= -3.2889
N-N= 7.747822732203D+03 E-N=-2.105566300815D+04  KE= 2.373542698030D+03
Insufficient memory in PRISM at phase 22 IEnd=    456442 limit=    437417.
Error termination via Lnk1e in D:\G03W\l701.exe at Thu Apr 14 13:27:39 2016.
Job cpu time:  0 days  0 hours 51 minutes 43.0 seconds.
File lengths (MBytes):  RWF= 547 Int=    0 D2E=    0 Chk=    23 Scr=    1

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