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fan5561777

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[求助] 高斯09，高斯view求助。已有3人参与

刚学高斯的菜鸟（菜鸟都称不上）想优化一个配合物得到分子轨道分布情况,homo和nhomo，但出现了错误2027 下面是跑出来的结果，还有就是我的配合物是阳离子带2+，但是自旋多重度怎么算？还有后续立体轨道分布图怎么看？求求大神帮忙知道下~谢谢了~！！

Entering Link 1 = D:\G09W\l1.exe PID=    1156.

Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
         Gaussian, Inc.  All Rights Reserved.

This is part of the Gaussian(R) 09 program.  It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.

This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.

This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.

The following legend is applicable only to US Government
contracts under FAR:

                  RESTRICTED RIGHTS LEGEND

Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.

Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492


---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc.  The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program.  By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------


Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.

******************************************
Gaussian 09:  IA32W-G09RevD.01 24-Apr-2013
            03-Dec-2017
******************************************
%chk=C:\Users\Administrator\Desktop\b\Bpy.chk
--------------------------------------------------------
#p opt b3lyp/lanl2dz guess=(mix,local) geom=connectivity
--------------------------------------------------------
1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3;
2/9=110,12=2,17=6,18=5,40=1/2;
3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/9=10,13=-1/1;
5/5=2,38=5/2;
6/7=2,8=2,9=2,10=2,28=1/1;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(2);
2/9=110/2;
99//99;
2/9=110/2;
3/5=6,6=3,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3;
4/5=5,16=3,69=1/1;
5/5=2,38=5/2;
7//1,2,3,16;
1/14=-1,18=20,19=15,26=3/3(-5);
2/9=110/2;
6/7=2,8=2,9=2,10=2,19=2,28=1/1;
99/9=1/99;
Leave Link 1 at Sun Dec 03 17:22:29 2017, MaxMem=          0 cpu:       0.0
(Enter D:\G09W\l101.exe)
---
BPY
---
Symbolic Z-matrix:
Charge =  0 Multiplicity = 1
Error parsing atomic flags:
QPErr --- A syntax error was detected in the input line.
PDBNAME=C,RESNAME=,RESNUM=1
               '
Last state= "Res5"
TCursr=    1156 LCursr=       18
Error termination via Lnk1e in D:\G09W\l101.exe at Sun Dec 03 17:22:29 2017.
Job cpu time:    0 days  0 hours  0 minutes  0.0 seconds.
File lengths (MBytes):  RWF=    5 Int=    0 D2E=    0 Chk=    1 Scr=    1

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1楼2017-12-03 17:35:14

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

fan5561777

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专业: 生物大分子结构与功能

引用回帖:

2楼: Originally posted by lastzealot at 2017-12-03 17:44:09
输入文件为啥不贴出来

%chk=C:\Users\Administrator\Desktop\b\Bpy.chk
#p opt b3lyp/lanl2dz guess=(mix,local) geom=connectivity

BPY

0 1
C(PDBName=C,ResName=,ResNum=1)                      -3.24900000 3.51200000 -2.44800000
C(PDBName=C,ResName=,ResNum=1)                      -3.38700000 2.26200000 -1.98900000
C(PDBName=C,ResName=,ResNum=1)                      -2.53500000 1.86100000 -1.03200000
N(PDBName=N,ResName=,ResNum=1)                      -1.53600000 2.53300000 -0.62100000
C(PDBName=C,ResName=,ResNum=1)                      -1.38800000 3.71900000 -1.06800000
C(PDBName=C,ResName=,ResNum=1)                      -2.26100000 4.26400000 -1.93900000
C(PDBName=C,ResName=,ResNum=1)                      -0.09500000 5.69400000 -0.61400000
C(PDBName=C,ResName=,ResNum=1)                      -0.31100000 4.36300000 -0.57900000
N(PDBName=N,ResName=,ResNum=1)                      0.59000000 3.59400000 -0.11300000
C(PDBName=C,ResName=,ResNum=1)                      1.35000000 4.03800000 0.80500000
C(PDBName=C,ResName=,ResNum=1)                      1.59000000 5.35700000 0.91700000
C(PDBName=C,ResName=,ResNum=1)                      0.91600000 6.19600000 0.11500000
N(PDBName=N,ResName=,ResNum=1)                      0.93400000 1.97600000 -2.40200000
C(PDBName=C,ResName=,ResNum=1)                      1.56300000 0.98700000 -3.04700000
C(PDBName=C,ResName=,ResNum=1)                      1.05700000 1.51000000 -4.21300000
C(PDBName=C,ResName=,ResNum=1)                      0.65300000 2.73200000 -4.63100000
C(PDBName=C,ResName=,ResNum=1)                      1.07100000 3.70300000 -3.81000000
C(PDBName=C,ResName=,ResNum=1)                      1.43200000 3.13900000 -2.65000000
Ru(PDBName=Ru,ResName=,ResNum=1)                   0.23900000 1.74500000 -0.59000000
C(PDBName=C,ResName=,ResNum=1)                      0.22800000 0.86100000 3.38900000
C(PDBName=C,ResName=,ResNum=1)                      0.01000000 1.54600000 2.25300000
N(PDBName=N,ResName=,ResNum=1)                      -0.24900000 0.99700000 1.13400000
C(PDBName=C,ResName=,ResNum=1)                      -0.24400000 -0.27200000 1.09700000
C(PDBName=C,ResName=,ResNum=1)                      -0.08600000 -1.06000000 2.18000000
C(PDBName=C,ResName=,ResNum=1)                      0.16900000 -0.47800000 3.36100000
C(PDBName=C,ResName=,ResNum=1)                      -0.47600000 -0.80600000 -0.11300000
C(PDBName=C,ResName=,ResNum=1)                      -0.23900000 -2.38100000 2.01200000
C(PDBName=C,ResName=,ResNum=1)                      -0.55500000 -2.89000000 0.81600000
C(PDBName=C,ResName=,ResNum=1)                      -0.69100000 -2.12700000 -0.27400000
N(PDBName=N,ResName=,ResNum=1)                      -0.38900000 -0.02100000 -1.10600000
C(PDBName=C,ResName=,ResNum=1)                      -1.04300000 -0.34100000 -2.15100000
C(PDBName=C,ResName=,ResNum=1)                      -1.34600000 -1.62800000 -2.41100000
C(PDBName=C,ResName=,ResNum=1)                      -1.07100000 -2.56300000 -1.48500000
N(PDBName=N,ResName=,ResNum=1)                      -0.18400000 -3.33200000 2.84400000
N(PDBName=N,ResName=,ResNum=1)                      -0.68000000 -4.13200000 1.01400000
C(PDBName=C,ResName=,ResNum=1)                      -0.32200000 -5.96700000 4.06900000
C(PDBName=C,ResName=,ResNum=1)                      -0.43800000 -7.23300000 4.51200000
C(PDBName=C,ResName=,ResNum=1)                      -0.77000000 -8.22900000 3.67900000
C(PDBName=C,ResName=,ResNum=1)                      -0.98500000 -7.94700000 2.38800000
C(PDBName=C,ResName=,ResNum=1)                      -0.86800000 -6.68300000 1.95400000
C(PDBName=C,ResName=,ResNum=1)                      -0.54000000 -5.65500000 2.76800000
Cl(PDBName=Cl,ResName=,ResNum=1)                   -0.92000000 -9.85000000 4.25700000
Cl(PDBName=Cl,ResName=,ResNum=1)                   0.11000000 -4.81700000 5.29500000
C(PDBName=C,ResName=,ResNum=1)                      -0.46300000 -4.41300000 2.23700000
C(PDBName=C,ResName=,ResNum=1)                      3.10900000 -0.44800000 0.37200000
C(PDBName=C,ResName=,ResNum=1)                      3.00300000 -1.18400000 -0.74000000
C(PDBName=C,ResName=,ResNum=1)                      2.47300000 -0.60100000 -1.82600000
C(PDBName=C,ResName=,ResNum=1)                      2.01900000 0.67900000 -1.80400000
N(PDBName=N,ResName=,ResNum=1)                      2.12600000 1.33700000 -0.71600000
C(PDBName=C,ResName=,ResNum=1)                      2.66500000 0.81700000 0.31300000
H(PDBName=H,ResName=,ResNum=1)                      -3.95500000 3.92300000 -3.18800000
H(PDBName=H,ResName=,ResNum=1)                      -4.24400000 1.64100000 -2.29600000
H(PDBName=H,ResName=,ResNum=1)                      -2.83700000 0.95000000 -0.47600000
H(PDBName=H,ResName=,ResNum=1)                      -2.15700000 5.29100000 -2.32000000
H(PDBName=H,ResName=,ResNum=1)                      -0.78300000 6.40500000 -1.09600000
H(PDBName=H,ResName=,ResNum=1)                      1.93200000 3.37900000 1.46900000
H(PDBName=H,ResName=,ResNum=1)                      2.31600000 5.74300000 1.65100000
H(PDBName=H,ResName=,ResNum=1)                      1.08000000 7.28400000 0.18100000
H(PDBName=H,ResName=,ResNum=1)                      1.12500000 0.77200000 -5.03700000
H(PDBName=H,ResName=,ResNum=1)                      0.40900000 2.93200000 -5.68700000
H(PDBName=H,ResName=,ResNum=1)                      1.30800000 4.72000000 -4.15100000
H(PDBName=H,ResName=,ResNum=1)                      2.20500000 3.66200000 -2.05700000
H(PDBName=H,ResName=,ResNum=1)                      0.41400000 1.38900000 4.34000000
H(PDBName=H,ResName=,ResNum=1)                      -0.02200000 2.64400000 2.36800000
H(PDBName=H,ResName=,ResNum=1)                      0.30400000 -1.06400000 4.28400000
H(PDBName=H,ResName=,ResNum=1)                      -1.29800000 0.39800000 -2.93200000
H(PDBName=H,ResName=,ResNum=1)                      -1.82500000 -1.91200000 -3.36300000
H(PDBName=H,ResName=,ResNum=1)                      -1.29800000 -3.62400000 -1.67300000
H(PDBName=H,ResName=,ResNum=1)                      -0.93600000 -4.80400000 0.25700000
H(PDBName=H,ResName=,ResNum=1)                      -0.26300000 -7.47200000 5.57600000
H(PDBName=H,ResName=,ResNum=1)                      -1.26000000 -8.74600000 1.67900000
H(PDBName=H,ResName=,ResNum=1)                      -1.06600000 -6.54200000 0.88000000
H(PDBName=H,ResName=,ResNum=1)                      3.57800000 -0.85300000 1.28300000
H(PDBName=H,ResName=,ResNum=1)                      3.36500000 -2.22400000 -0.76700000
H(PDBName=H,ResName=,ResNum=1)                      2.41300000 -1.21700000 -2.74200000
H(PDBName=H,ResName=,ResNum=1)                      2.85600000 1.44200000 1.20500000
C                                                 -9.56051239 0.38535706 0.55877662
C                                                 -9.69851239 -0.86464294 1.01777662
C                                                 -8.84651239 -1.26564294 1.97477662
N                                                 -7.84751239 -0.59364294 2.38577662
C                                                 -7.69951239 0.59235706 1.93877662
C                                                 -8.57251239 1.13735706 1.06777662
C                                                 -6.40651239 2.56735706 2.39277662
C                                                 -6.62251239 1.23635706 2.42777662
N                                                 -5.72151239 0.46735706 2.89377662
C                                                 -4.96151239 0.91135706 3.81177662
C                                                 -4.72151239 2.23035706 3.92377662
C                                                 -5.39551239 3.06935706 3.12177662
N                                                 -5.37751239 -1.15064294 0.60477662
C                                                 -4.74851239 -2.13964294 -0.04022338
C                                                 -5.25451239 -1.61664294 -1.20622338
C                                                 -5.65851239 -0.39464294 -1.62422338
C                                                 -5.24051239 0.57635706 -0.80322338
C                                                 -4.87951239 0.01235706 0.35677662
Ru                                                 -6.07251239 -1.38164294 2.41677662
C                                                 -6.08351239 -2.26564294 6.39577662
C                                                 -6.30151239 -1.58064294 5.25977662
N                                                 -6.56051239 -2.12964294 4.14077662
C                                                 -6.55551239 -3.39864294 4.10377662
C                                                 -6.39751239 -4.18664294 5.18677662
C                                                 -6.14251239 -3.60464294 6.36777662
C                                                 -6.78751239 -3.93264294 2.89377662
C                                                 -6.55051239 -5.50764294 5.01877662
C                                                 -6.86651239 -6.01664294 3.82277662
C                                                 -7.00251239 -5.25364294 2.73277662
N                                                 -6.70051239 -3.14764294 1.90077662
C                                                 -7.35451239 -3.46764294 0.85577662
C                                                 -7.65751239 -4.75464294 0.59577662
C                                                 -7.38251239 -5.68964294 1.52177662
N                                                 -6.49551239 -6.45864294 5.85077662
N                                                 -6.99151239 -7.25864294 4.02077662
C                                                 -6.63351239 -9.09364294 7.07577662
C                                                 -6.74951239  -10.35964294 7.51877662
C                                                 -7.08151239  -11.35564294 6.68577662
C                                                 -7.29651239  -11.07364294 5.39477662
C                                                 -7.17951239 -9.80964294 4.96077662
C                                                 -6.85151239 -8.78164294 5.77477662
Cl                                                 -7.23151239  -12.97664294 7.26377662
Cl                                                 -6.20151239 -7.94364294 8.30177662
C                                                 -6.77451239 -7.53964294 5.24377662
C                                                 -3.20251239 -3.57464294 3.37877662
C                                                 -3.30851239 -4.31064294 2.26677662
C                                                 -3.83851239 -3.72764294 1.18077662
C                                                 -4.29251239 -2.44764294 1.20277662
N                                                 -4.18551239 -1.78964294 2.29077662
C                                                 -3.64651239 -2.30964294 3.31977662
H                                                 -10.26651239 0.79635706 -0.18122338
H                                                 -10.55551239 -1.48564294 0.71077662
H                                                 -9.14851239 -2.17664294 2.53077662
H                                                 -8.46851239 2.16435706 0.68677662
H                                                 -7.09451239 3.27835706 1.91077662
H                                                 -4.37951239 0.25235706 4.47577662
H                                                 -3.99551239 2.61635706 4.65777662
H                                                 -5.23151239 4.15735706 3.18777662
H                                                 -5.18651239 -2.35464294 -2.03022338
H                                                 -5.90251239 -0.19464294 -2.68022338
H                                                 -5.00351239 1.59335706 -1.14422338
H                                                 -4.10651239 0.53535706 0.94977662
H                                                 -5.89751239 -1.73764294 7.34677662
H                                                 -6.33351239 -0.48264294 5.37477662
H                                                 -6.00751239 -4.19064294 7.29077662
H                                                 -7.60951239 -2.72864294 0.07477662
H                                                 -8.13651239 -5.03864294 -0.35622338
H                                                 -7.60951239 -6.75064294 1.33377662
H                                                 -7.24751239 -7.93064294 3.26377662
H                                                 -6.57451239  -10.59864294 8.58277662
H                                                 -7.57151239  -11.87264294 4.68577662
H                                                 -7.37751239 -9.66864294 3.88677662
H                                                 -2.73351239 -3.97964294 4.28977662
H                                                 -2.94651239 -5.35064294 2.23977662
H                                                 -3.89851239 -4.34364294 0.26477662
H                                                 -3.45551239 -1.68464294 4.21177662

1 2 2.0 6 2.0 51 1.0
2 3 2.0 52 1.0
3 4 2.0 53 1.0
4 5 2.0 19 1.0
5 6 2.0 8 2.0
6 54 1.0
7 8 2.0 12 2.0 55 1.0
8 9 2.0
9 10 2.0 19 1.0
10 11 2.0 56 1.0
11 12 2.0 57 1.0
12 58 1.0
13 14 1.5 18 2.0 19 1.0
14 48 2.0 15 2.0
15 16 2.0 59 1.0
16 17 2.0 60 1.0
17 18 2.0 61 1.0
18 62 1.0
19 22 1.0 30 1.0 49 1.0
20 21 2.0 25 2.0 63 1.0
21 22 2.0 64 1.0
22 23 2.0
23 24 2.0 26 2.0
24 25 2.0 27 2.0
25 65 1.0
26 29 2.0 30 2.0
27 28 2.0 34 2.0
28 29 2.0 35 2.0
29 33 2.0
30 31 2.0
31 32 2.0 66 1.0
32 33 2.0 67 1.0
33 68 1.0
34 44 2.0
35 44 2.0 69 1.0
36 43 1.0 37 2.0 41 2.0
37 38 2.0 70 1.0
38 42 1.0 39 2.0
39 40 2.0 71 1.0
40 41 2.0 72 1.0
41 44 2.0
42
43
44
45 46 2.0 50 2.0 73 1.0
46 47 2.0 74 1.0
47 48 2.0 75 1.0
48 49 2.0
49 50 2.0
50 76 1.0
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77 78 2.0 82 2.0 127 1.0
78 79 2.0 128 1.0
79 80 2.0 129 1.0
80 81 2.0 95 1.0
81 82 2.0 84 2.0
82 130 1.0
83 84 2.0 88 2.0 131 1.0
84 85 2.0
85 86 2.0 95 1.0
86 87 2.0 132 1.0
87 88 2.0 133 1.0
88 134 1.0
89 90 1.5 94 2.0 95 1.0
90 124 2.0 91 2.0
91 92 2.0 135 1.0
92 93 2.0 136 1.0
93 94 2.0 137 1.0
94 138 1.0
95 98 1.0 106 1.0 125 1.0
96 97 2.0 101 2.0 139 1.0
97 98 2.0 140 1.0
98 99 2.0
99 100 2.0 102 2.0
100 101 2.0 103 2.0
101 141 1.0
102 105 2.0 106 2.0
103 104 2.0 110 2.0
104 105 2.0 111 2.0
105 109 2.0
106 107 2.0
107 108 2.0 142 1.0
108 109 2.0 143 1.0
109 144 1.0
110 120 2.0
111 120 2.0 145 1.0
112 119 1.0 113 2.0 117 2.0
113 114 2.0 146 1.0
114 118 1.0 115 2.0
115 116 2.0 147 1.0
116 117 2.0 148 1.0
117 120 2.0
118
119
120
121 122 2.0 126 2.0 149 1.0
122 123 2.0 150 1.0
123 124 2.0 151 1.0
124 125 2.0
125 126 2.0
126 152 1.0
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152