24小时热门版块排行榜

返回列表

gougaozhan

至尊木虫 (职业作家)

busy

应助: 4 (幼儿园)
金币: 20611
散金: 131
红花: 7
沙发: 2
帖子: 4356
在线: 789.3小时
虫号: 1101209
注册: 2010-09-17
性别: GG
专业: 元素有机化学

[求助] Gaussian 09 优化配合物不收敛求助已有1人参与

各给大神，小弟以往没算过配合物。现如今出现一个问题，求高手解决。
第一次优化，循环到129次停了，不收敛。后来加大循环次数再次优化，结果到129次又停了，不知道怎么回事。谢谢！输入文件及错误信息如下：
输入文件：
%mem=200mw
%chk=04
#p b3lyp/gen opt(maxcyc=500) freq SCRF=(PCM,read,Solvent=Methanol) pseudo=read

04

2 1
Br             -4.42614000 3.54908500 7.60010300
Ni             -0.93898900 6.99338700 13.06047500
O                -0.57985700 6.10587100 11.46451300
O                0.86790800 7.34002000 13.03624300
O                1.23433600 5.37639500 9.72160500
O                0.71129800 4.04342300 8.19656000
N                -2.77086000 6.71540200 12.99178100
N                -1.24436900 7.84016700 14.67021900
N                5.11102000 8.96870500 14.34342400
N                0.46171400 4.75554800 9.14804600
C                -1.43013100 5.53405800 10.66864400
C                -0.98131300 4.84607300 9.49484900
C                -1.87721000 4.26520800 8.59894100
H                -1.55885300 3.83748000 7.83641800
C                -3.22492100 4.32404900 8.83903500
C                -3.72217300 4.94489500 9.97948400
H                -4.63805100 4.96903500 10.13954700
C                -2.82753600 5.53481300 10.88650800
C                -3.43205500 6.12850200 12.03807200
H                -4.35899300 6.09304600 12.11143400
C                -3.46766900 7.26986400 14.11444500
C                -4.84806900 7.26458300 14.29673900
H                -5.40502100 6.82252200 13.69650300
C                -5.37237200 7.92842900 15.38828000
H                -6.29295100 7.94049900 15.51722000
C                -4.54418700 8.58095900 16.29530400
H                -4.91515700 9.02980900 17.02225600
C                -3.17194400 8.56436300 16.12634800
H                -2.62156700 8.99510800 16.73992300
C                -2.60138900 7.89297300 15.01480000
C                -0.32480100 8.37350700 15.45497300
H                -0.60876400 8.72202600 16.26862600
C                1.03338600 8.45724200 15.16152400
C                1.91853100 9.11354400 16.06854800
H                1.56949700 9.44471200 16.86441700
C                3.21504300 9.27497900 15.83067600
H                3.75138000 9.69667200 16.46203600
C                3.79616600 8.80274400 14.60352700
C                2.92387900 8.13738900 13.71428800
H                3.27968700 7.80244900 12.92286500
C                1.59325000 7.95634000 13.94326700
C                5.73514000 8.40292700 13.15851300
H                5.31365900 7.55124400 12.96288100
H                6.66982100 8.23168500 13.35192300
C                5.64484200 9.28101400 11.93358700
H                4.72973000 9.34513600 11.65125300
H                6.17049900 8.89854900 11.22664200
H                5.97747400 10.15683800 12.14255800
C                5.98038800 9.75475800 15.21932500
H                5.46740400 10.47970800 15.61059000
H                6.69417300 10.14476800 14.69245000
C                6.58021500 8.91514500 16.32642700
H                5.89408000 8.67600900 16.95556400
H                7.26283600 9.41906400 16.77549300
H                6.96365900 8.11853000 15.95294700

-C -H -O -N 0
6-31+G*
****
-Ni -Br 0
Lanl2dz
****

-Ni -Br 0
Lanl2dz

错误信息：
>>>>>>>>>> Convergence criterion not met.
SCF Done:  E(RB3LYP) =  -1628.96947841    A.U. after  129 cycles
         Convg  = 0.1027D-03          -V/T =  2.0502
KE= 1.551068550266D+03 PE=-1.110319892064D+04 EE= 4.244535918336D+03
Convergence failure -- run terminated.
Error termination via Lnk1e in E:\G09W\l502.exe at Wed Jul 26 03:53:42 2017.
Job cpu time:  0 days 17 hours  8 minutes 33.0 seconds.
File lengths (MBytes):  RWF= 552 Int=    0 D2E=    0 Chk=    27 Scr=    1

为什么设置了500次，结果还是只到129次就死了。

回复此楼