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crystal0714

金虫 (小有名气)

应助: 2 (幼儿园)
金币: 1163.3
红花: 1
帖子: 96
在线: 49.1小时
虫号: 980861
注册: 2010-03-24
性别: MM
专业: 理论和计算化学

[交流] 【求助】用BSSE校正计算分子片之间的相互作用能出现错误已有3人参与

请问哪位大侠能帮忙解决，采用BSSE校正计算分子片之间的相互作用能，出现了如下错误：
Cycle 1  Pass 1  IDiag  1:
FoFCou: FMM=T IPFlag=          0 FMFlag=    100000 FMFlg1=       8193
NFxFlg=          0 DoJE=F BraDBF=F KetDBF=F FulRan=T.
Petite list used in FoFCou.
MOs to be used but not provided to CalDFT.
Error termination via Lnk1e in C:\G03W\l502.exe at Wed Jul 21 03:02:31 2010.
Job cpu time:  0 days  6 hours 10 minutes 20.0 seconds.
File lengths (MBytes):  RWF= 732 Int=    0 D2E=    0 Chk=    23 Scr=    1

输入文件为：
%chk=YR-Sn-4-b.chk
%mem=600mb
%nproc=1
#p b3lyp/genecp counterpoise=2 gfinput

YR-Sn-4-b

2 1,-2 1,4 1
O                -1.82075200 3.88515300 1.75909000 1
O                -1.35162300 5.29899500 0.02747900 1
O                -1.78003100 -0.19951700 2.28434000 1
O                -4.49841900 -0.36193700 -0.87409200 1
O                -5.67986200 -2.26224100 -1.30541600 1
N                3.43872100 -1.99825300 0.10156900 1
N                4.35072200 0.73149900 -0.16948000 1
N                1.51836500 1.65720600 -0.20051500 1
N                0.60366300 -1.10063600 -0.03304300 1
C                2.83484500 -3.20158500 0.26699100 1
C                3.80553800 -4.23002700 0.65797200 1
C                5.03695600 -3.60850100 0.72923700 1
C                4.81833900 -2.18977700 0.37733900 1
C                5.77595000 -1.22092300 0.30017100 1
H                6.80129500 -1.51545700 0.48568800 1
C                5.56157300 0.16808900 0.03711200 1
C                6.62470700 1.18274500 0.00599900 1
C                6.01646900 2.39636700 -0.21975200 1
C                4.57436200 2.13204700 -0.30534600 1
C                3.57419000 3.05523800 -0.36172300 1
H                3.87588800 4.09358300 -0.42983600 1
C                2.16100800 2.84246000 -0.21794000 1
C                1.23905500 3.94681900 0.03556900 1
C                0.00714300 3.37721100 0.26374600 1
C                0.13474200 1.91660100 0.08899800 1
C                -0.83837500 0.93375700 0.12954800 1
C                -0.59465300 -0.50798400 -0.04912400 1
C                -1.69875700 -1.50231600 -0.37295100 1
H                -2.58234500 -1.32346100 0.23193900 1
C                -1.04022200 -2.85656000 -0.00612800 1
H                -1.23408200 -3.61284900 -0.77654400 1
C                0.43544900 -2.51282100 -0.00391400 1
C                1.43805300 -3.43287200 0.11066400 1
H                1.12333100 -4.46855700 0.15766300 1
C                3.45791500 -5.64639400 0.98672900 1
H                2.46245600 -5.72786000 1.43377400 1
H                4.17483900 -6.06532900 1.69900000 1
H                3.47115000 -6.28959800 0.09637300 1
C                6.33544700 -4.14766800 1.10495100 1
H                7.02751100 -3.44832900 1.56949100 1
C                6.74600000 -5.41872400 0.92447200 1
H                6.14182800 -6.16985000 0.42797100 1
H                7.73094400 -5.73489700 1.24990900 1
C                8.07617800 0.88626600 0.21469600 1
H                8.25878700 0.42086000 1.19156100 1
H                8.67807900 1.79612800 0.17198900 1
H                8.46298500 0.20355300 -0.55254800 1
C                6.65234500 3.74683300 -0.37601300 1
H                6.04865000 4.50647900 0.13712200 1
H                7.62441700 3.75039800 0.12757700 1
C                6.84680100 4.15983900 -1.85762000 1
H                7.31265000 5.14819100 -1.91157600 1
H                5.89182700 4.20392000 -2.39284000 1
H                7.49480500 3.45028300 -2.38155600 1
C                1.66366900 5.37989100 0.10669000 1
H                0.81450400 6.04137400 0.26516800 1
H                2.14426200 5.69153400 -0.82925200 1
H                2.38471900 5.54074400 0.91823500 1
C                -1.14377800 4.16381900 0.76316200 1
C                -2.28889000 1.24858200 0.44353400 1
H                -2.52404800 2.30201700 0.37837000 1
H                -2.96649000 0.73155000 -0.26247000 1
C                -2.57343100 0.68774100 1.83208300 1
C                -2.11387000 -1.40836200 -1.87898800 1
H                -2.23694300 -0.35910000 -2.16821900 1
H                -1.31524200 -1.82816900 -2.50472600 1
C                -3.43911000 -2.14143200 -2.14287400 1
H                -3.67324800 -2.10650600 -3.21504100 1
H                -3.38334000 -3.20504500 -1.88387900 1
C                -4.61284400 -1.52378300 -1.38324500 1
C                -1.51961500 -3.40676800 1.36303600 1
H                -0.94999100 -4.29666600 1.64972000 1
H                -2.57429000 -3.69035900 1.29099600 1
H                -1.41891000 -2.64552800 2.14117900 1
H                -6.72180300 -1.94651500 -0.59936800 1
H                -2.07206000 5.84909200 0.41059300 1
N                -3.65816200 1.08230500 2.52665800 1
C                -4.60411800 2.18685900 2.23433900 1
H                -3.75225700 0.62113900 3.42455800 1
C                -5.60747900 1.93208600 1.09600900 1
H                -4.02495200 3.09276900 2.03053000 1
H                -5.14333300 2.36376500 3.17030800 1
C                -6.54296600 0.72670200 1.29527200 1
H                -5.07873600 1.79384400 0.14724400 1
H                -6.20729900 2.84849000 0.99732200 1
C                -7.50322400 0.59202700 0.09678000 1
H                -7.11830100 0.84254400 2.22684500 1
H                -5.92853100 -0.17689800 1.38826200 1
C                -8.45187500 -0.61762300 0.18324600 1
H                -6.91350000 0.52191500 -0.82340900 1
H                -8.12943100 1.48755300 0.02283500 1
N                -7.73002800 -1.93749900 0.08646000 1
H                -8.99076700 -0.58312400 1.14091700 1
C                -9.51421700 -0.64186500 -0.90902700 1
H                -8.35346300 -2.61515000 -0.37565000 1
O                -9.79870000 -1.65296800 -1.55872400 1
O             -10.13518500 0.55722200 -1.04880500 1
H             -10.84861400 0.52739200 -1.72404100 1
H                -7.46449400 -2.28944500 1.00646000 1
Sn                2.52318600 -0.27132800 -1.05186700 2

C H O N 0
6-31G**
****
Sn 0
sdd
****

Sn 0
sdd

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