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注册: 2013-11-04
性别: GG
专业: 材料物理化学

[求助] 高斯09优化出错，请大侠帮忙已有1人参与

输入文件：
#T b3lyp/6-31g** opt scf(maxcyc=900 conver=5)

  opt

  0,1
C                -1.48284468 -1.58954666 -0.20154731
C                -1.55321731 -0.20904146 -0.04009122
C                -2.79077892 0.45146300 -0.01777000
C                -3.94403853 -0.29630857 -0.15956067
C                -3.87267336 -1.71385559 -0.32545435
C                -2.64663581 -2.35748427 -0.34630858
H                -0.50288030 -2.08909231 -0.21632042
H                -2.83432964 1.54195851 0.11042431
H                -2.58352369 -3.44728008 -0.47355415
C                -6.14142192 -1.13051315 -0.35913096
C                -7.50474155 -1.33808490 -0.44601709
C                -7.97629259 -2.64740791 -0.62383187
C                -7.09304799 -3.71935347 -0.71116673
C                -5.70821594 -3.51980628 -0.62436816
C                -5.23378912 -2.23058826 -0.44905520
H                -8.21140841 -0.49932562 -0.37813489
H                -7.48239499 -4.73873295 -0.85032687
H                -5.01660083 -4.37104145 -0.69436677
N                -5.37947192 0.15257725 -0.17136006
C                1.99202158 1.96037132 0.47965319
C                3.24986752 1.39423238 0.68889394
C                4.34295941 2.21077287 0.97808850
C                4.17870592 3.59425150 1.05698216
C                2.92122713 4.16022188 0.84731184
C                1.84053750 3.34689654 0.49184056
H                3.39020489 0.30958314 0.57451195
H                5.33431187 1.76455814 1.14364581
S                1.03240760 5.82298208 0.50085104
N                0.75840784 4.17557728 0.41642596
N                2.69512654 5.65669765 0.56449455
C                -0.25506655 0.60458132 0.11618603
C                0.75749105 1.23920709 0.23808229
S                -9.72942218 -2.93350201 -0.73822935
H                -9.94926869 -4.19312941 -1.02302107
S                5.57402051 4.63604173 1.42599477
H                6.66438938 3.91075718 1.46002506
H                -5.74027992 1.08044058 -0.07708796

出错报告：
Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000
Electronic spatial extent (au):  <R**2>=       23641.2040
Charge=             0.0000 electrons
Dipole moment (field-independent basis, Debye):
X=          -0.9593 Y=          -2.3520 Z=             0.1263  Tot=             2.5432
Calling FoFJK, ICntrl=    2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.

GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
NTrRot= -1 NTRed= 200 NAtoms= 37 NSkip= 95 IsLin=F
Error in internal coordinate system.
Error termination via Lnk1e in D:\G09W\l103.exe at Thu Dec 25 16:01:56 2014.
Job cpu time:  0 days  0 hours 27 minutes 12.0 seconds.
File lengths (MBytes):  RWF= 118 Int=    0 D2E=    0 Chk=    4 Scr=    1

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