各位大侠：本人做了想要做一个基态和激发态的ELF分析，基态任务提交后出错 大家给指导下
输入文件
%nprocshared=12
%mem=16GB
%chk=ELF-S0.chk
#p m052x/6-311++g(3d,2p) nosymm out=wfn
ELF-S0
0 1
C -2.307287000000 0.550770000000 -0.338723000000
C -2.323719000000 -0.748485000000 -0.833678000000
C -3.500639000000 -1.483268000000 -0.790785000000
C -4.658791000000 -0.932625000000 -0.261356000000
C -4.629553000000 0.368286000000 0.227289000000
C -3.461446000000 1.112893000000 0.192884000000
O -1.180469000000 1.315064000000 -0.352396000000
H -1.422706000000 -1.175257000000 -1.248946000000
H -3.507849000000 -2.490684000000 -1.175633000000
H -5.570056000000 -1.506425000000 -0.230374000000
H -5.523301000000 0.808138000000 0.640590000000
H -3.423436000000 2.121953000000 0.569308000000
H -0.439483000000 0.798457000000 -0.684925000000
Si 2.190455000000 -0.069895000000 0.090941000000
C 1.324548000000 0.252641000000 1.726094000000
C 0.393089000000 -0.893829000000 2.142662000000
H 2.088859000000 0.416195000000 2.487321000000
H 0.756114000000 1.177902000000 1.647133000000
H -0.099079000000 -0.679568000000 3.088004000000
H 0.940795000000 -1.826541000000 2.258345000000
H -0.385302000000 -1.054415000000 1.399337000000
C 3.214328000000 -1.644941000000 0.149648000000
C 3.206989000000 1.412418000000 -0.456142000000
H 1.132302000000 -0.277434000000 -0.958513000000
C 2.354491000000 2.681646000000 -0.593356000000
H 4.009384000000 1.571627000000 0.265156000000
H 3.685417000000 1.178945000000 -1.406523000000
H 2.948044000000 3.524160000000 -0.939635000000
H 1.906020000000 2.960320000000 0.356921000000
H 1.543982000000 2.534786000000 -1.305025000000
C 3.935638000000 -1.936477000000 -1.172694000000
H 3.936277000000 -1.556593000000 0.962326000000
H 2.557540000000 -2.474474000000 0.408884000000
H 4.480153000000 -2.876609000000 -1.130645000000
H 4.649486000000 -1.151610000000 -1.410718000000
H 3.228333000000 -1.999026000000 -1.997428000000
运行后提示错误
Sum of Mulliken charges = 0.00000
Mulliken charges with hydrogens summed into heavy atoms:
1
1 C 1.388190
2 C -0.095260
3 C 0.088737
4 C -0.524862
5 C -0.000265
6 C -0.639278
7 O -0.244774
14 Si 1.615117
15 C -0.673034
16 C -0.034755
22 C -0.479928
23 C -0.432578
25 C -0.016119
31 C 0.048808
Electronic spatial extent (au): <R**2>= 5046.4529
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 1.5943 Y= -0.9364 Z= 0.3120 Tot= 1.8751
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -90.5137 YY= -95.4823 ZZ= -98.4142
XY= 1.5282 XZ= -1.2929 YZ= 2.8117
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 4.2897 YY= -0.6789 ZZ= -3.6108
XY= 1.5282 XZ= -1.2929 YZ= 2.8117
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= -17.9979 YYY= -1.3937 ZZZ= 4.4446 XYY= -4.7348
XXY= 0.7009 XXZ= 16.2564 XZZ= 13.2580 YZZ= 2.5577
YYZ= -1.1811 XYZ= -10.7361
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4965.7091 YYYY= -1177.1223 ZZZZ= -674.1151 XXXY= 13.8324
XXXZ= -62.4051 YYYX= 4.6627 YYYZ= 16.0660 ZZZX= -5.7083
ZZZY= -1.5979 XXYY= -1022.0077 XXZZ= -1027.9351 YYZZ= -310.9577
XXYZ= 34.0754 YYXZ= 3.2069 ZZXY= 0.2722
N-N= 9.800084253117D+02 E-N=-3.917437610727D+03 KE= 8.326359602294D+02
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Sun Sep 29 03:02:08 2013, MaxMem= 2147483648 cpu: 4.1
(Enter /public/g09/l9999.exe)
1\1\GINC-NODE12\SP\RM052X\6-311++G(3d,2p)\C12H22O1Si1\HSZHAI\29-Sep-20
13\0\\#p m052x/6-311++g(3d,2p) nosymm out=wfn\\ELF-S0\\0,1\C,0,-2.3072
87,0.55077,-0.338723\C,0,-2.323719,-0.748485,-0.833678\C,0,-3.500639,-
1.483268,-0.790785\C,0,-4.658791,-0.932625,-0.261356\C,0,-4.629553,0.3
68286,0.227289\C,0,-3.461446,1.112893,0.192884\O,0,-1.180469,1.315064,
-0.352396\H,0,-1.422706,-1.175257,-1.248946\H,0,-3.507849,-2.490684,-1
.175633\H,0,-5.570056,-1.506425,-0.230374\H,0,-5.523301,0.808138,0.640
59\H,0,-3.423436,2.121953,0.569308\H,0,-0.439483,0.798457,-0.684925\Si
,0,2.190455,-0.069895,0.090941\C,0,1.324548,0.252641,1.726094\C,0,0.39
3089,-0.893829,2.142662\H,0,2.088859,0.416195,2.487321\H,0,0.756114,1.
177902,1.647133\H,0,-0.099079,-0.679568,3.088004\H,0,0.940795,-1.82654
1,2.258345\H,0,-0.385302,-1.054415,1.399337\C,0,3.214328,-1.644941,0.1
49648\C,0,3.206989,1.412418,-0.456142\H,0,1.132302,-0.277434,-0.958513
\C,0,2.354491,2.681646,-0.593356\H,0,4.009384,1.571627,0.265156\H,0,3.
685417,1.178945,-1.406523\H,0,2.948044,3.52416,-0.939635\H,0,1.90602,2
.96032,0.356921\H,0,1.543982,2.534786,-1.305025\C,0,3.935638,-1.936477
,-1.172694\H,0,3.936277,-1.556593,0.962326\H,0,2.55754,-2.474474,0.408
884\H,0,4.480153,-2.876609,-1.130645\H,0,4.649486,-1.15161,-1.410718\H
,0,3.228333,-1.999026,-1.997428\\Version=ES64L-G09RevD.01\HF=-835.3636
546\RMSD=8.789e-09\Dipole=0.6272548,-0.3684191,0.1227521\Quadrupole=3.
1892902,-0.5047531,-2.6845371,1.136207,-0.9612238,2.0904097\PG=C01 [X(
C12H22O1Si1)]\\@
Blank file name read.
Error termination via Lnk1e in /public/g09/l9999.exe at Sun Sep 29 03:02:08 2013.
Job cpu time: 0 days 1 hours 59 minutes 3.4 seconds.
File lengths (MBytes): RWF= 237 Int= 0 D2E= 0 Chk= 17 Scr=
不知道啥原因？ 输入文件参照F:\Multiwfn_3.3.8(dev)_bin_Win\examples\genpromol\COBH3.gjf文件格式。谢谢！
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发表于 Post on 2015-11-2 20:54:26
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发表于 Post on 2015-11-2 22:36:26
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