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本帖最后由 小和尚 于 2015-7-13 20:12 编辑
我想计算含有稀土元素Eu的配位化合物，输入文件如下，但总是出错，在小木虫上查了，也没能解决。想请教一下怎么解决这个问题。谢谢！
输入文件：
%chk=1.chk
%mem=1200MB
%nprocshared=4
#p b3lyp/genecp opt freq scf=tight
1
0 1
N 2.92974400 3.15203900 0.35804000
N 4.93203100 3.39961500 -0.36692100
C 3.26238600 4.48517600 0.51207900
C 5.50667900 -2.45105500 0.68498800
H 2.71094100 5.16708800 0.87705300
H 6.43768200 -2.26336600 0.70670900
C 4.51219400 4.63127800 0.04832300
C 4.56189400 -1.89811400 1.45957700
H 5.01124900 5.43913200 0.01450700
H 4.69815300 -1.25008600 2.14098800
C 6.27201800 3.11428200 -0.89805000
H 6.69397800 2.41245700 -0.36013800
H 2.19187300 -1.34126100 2.30364300
H 6.19791200 2.81277200 -1.82716700
C 3.96973500 2.50300000 -0.17444300
C 1.64135600 2.55422600 0.69560900
H 1.21865500 2.20768100 -0.11794600
H 1.06234600 3.23317600 1.10064100
H 1.77851400 1.82063700 1.33083300
O -0.05490800 0.03057700 3.49409800
O -2.74668500 3.65679900 -2.01741900
O -1.08727000 1.10958700 1.90364300
O -1.76404800 2.46413500 -0.47762300
O 0.23364600 -0.16564900 -0.50949300
O -4.19907400 1.18623000 0.79995400
N -0.70940100 0.02674800 2.46831300
N -2.56099700 2.58636900 -1.46958700
N 4.86703500 -3.34621400 -0.15171000
C 3.55520100 -3.32013100 0.10367500
C 5.52052300 -4.20296900 -1.13705400
N 3.36675600 -2.44323200 1.08470500
H 5.38189900 -5.14265000 -0.89584800
H 5.13738100 -4.03318000 -2.02284500
C 2.06653200 -2.06662100 1.65610800
H 1.46958300 -1.76588800 0.93945200
H 1.67106800 -2.84173500 2.10698000
Eu -2.17429100 0.07115000 -0.05010800
O -1.04951500 -0.56932000 -2.19992500
O -3.99439900 -0.88155200 1.39105200
O -1.04792100 -1.04492000 1.88082500
O -3.15333700 1.52488100 -1.83095400
O -2.24572100 -2.38047400 -0.36537600
O -3.75184900 -1.25603600 -1.41570100
N 0.12640300 -0.58179000 -1.70942900
N -4.71831200 0.16648600 1.36118400
N -3.24488800 -2.38222500 -1.14140000
O 1.07790800 -0.97473900 -2.33985500
O -5.83211200 0.18757100 1.82609100
O -3.69520800 -3.41417500 -1.60042400
H 2.80604749 -3.88497344 -0.41073926
H 4.01432912 1.45363217 -0.37874308
C 7.02957949 -3.89690422 -1.16299353
H 7.18054921 -2.86800609 -1.41493950
H 7.44998939 -4.09342037 -0.19886858
C 7.13005823 4.39177031 -0.83982134
H 6.60330252 5.19687250 -1.30805084
H 7.32878184 4.64170455 0.18142389
C 8.46021945 4.15079496 -1.57752183
H 8.92469509 3.26579982 -1.19549305
H 8.27117374 4.03112402 -2.62386813
C 9.39396749 5.35578761 -1.35910179
H 8.91548607 6.24605673 -1.71035156
H 9.61022516 5.45493925 -0.31588485
C 10.70512170 5.13675409 -2.13659710
H 11.16923821 4.23135649 -1.80531013
H 10.49189082 5.06616664 -3.18275674
C 11.65518818 6.32240932 -1.88521025
H 11.18764333 7.22888631 -2.20863143
H 11.87522523 6.38776991 -0.84012093
C 12.96148086 6.10934502 -2.67248596
H 13.44068792 5.21492132 -2.33297623
H 12.73902136 6.02097596 -3.71536787
C 13.89824903 7.31076748 -2.44743160
H 14.80863553 7.15954134 -2.98893606
H 13.42177679 8.20423868 -2.79323996
H 14.11520616 7.40327700 -1.40374985
C 7.71627653 -4.78884716 -2.21393832
H 7.57019650 -5.81767799 -1.95885451
H 7.29188767 -4.59646622 -3.17715359
C 9.22402227 -4.47692766 -2.24570325
H 9.36976509 -3.44531826 -2.48950864
H 9.65060772 -4.68025470 -1.28571212
C 9.90804322 -5.35711549 -3.30824018
H 9.76230040 -6.38872489 -3.06443479
H 9.48145778 -5.15378845 -4.26823131
C 11.41578896 -5.04519599 -3.34000511
H 11.56066236 -4.00582416 -3.54885412
H 11.84907945 -5.28202778 -2.39075801
C 12.09141097 -5.88833411 -4.43738973
H 11.94653757 -6.92770594 -4.22854073
H 11.65812049 -5.65150233 -5.38663683
C 13.59915671 -5.57641461 -4.46915466
H 14.06858240 -6.16223136 -5.23162319
H 13.74403011 -4.53704279 -4.67800367
H 14.03244720 -5.81324640 -3.51990756
C H O N 0
6-31+G**
****
Eu 0
LANL2DZ
****
Eu 0
LANL2DZ
输出报错：
Leave Link 103 at Mon Jul 13 19:54:26 2015, MaxMem= 157286400 cpu: 0.0
(Enter /home/qinsong/g09root/g09/l202.exe)
Stoichiometry C24H46EuN9O15
Framework group C1[X(C24H46EuN9O15)]
Deg. of freedom 279
Full point group C1 NOp 1
Largest Abelian subgroup C1 NOp 1
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 -0.285760 -3.090464 0.729899
2 7 0 -2.394754 -3.219629 0.367301
3 6 0 -0.638114 -4.424690 0.815455
4 6 0 -2.533311 2.506560 2.058050
5 1 0 -0.057349 -5.151867 1.005792
6 1 0 -3.451634 2.338175 2.233536
7 6 0 -1.956232 -4.495794 0.578928
8 6 0 -1.486459 1.857751 2.588615
9 1 0 -2.485144 -5.284952 0.561367
10 1 0 -1.522513 1.147542 3.218798
11 6 0 -3.796399 -2.852826 0.122509
12 1 0 -4.085052 -2.199633 0.793312
13 1 0 0.973195 1.166684 2.923365
14 1 0 -3.880341 -2.460970 -0.771394
15 6 0 -1.378296 -2.368360 0.462877
16 6 0 1.065465 -2.558196 0.878758
17 1 0 1.346837 -2.140858 0.037747
18 1 0 1.680712 -3.287068 1.103466
19 1 0 1.075599 -1.889479 1.595130
20 8 0 3.341998 -0.367203 3.542328
21 8 0 4.839507 -3.478213 -2.690733
22 8 0 4.023956 -1.302991 1.693324
23 8 0 4.201761 -2.425369 -0.889680
24 8 0 2.338754 0.237582 -0.301921
25 8 0 6.877727 -1.336551 0.031339
26 7 0 3.798783 -0.274480 2.418335
27 7 0 4.799599 -2.464579 -2.018889
28 7 0 -2.020968 3.467144 1.206405
29 6 0 -0.686689 3.386603 1.211294
30 6 0 -2.807719 4.432964 0.444700
31 7 0 -0.358449 2.411417 2.052812
32 1 0 -2.589957 5.340291 0.744257
33 1 0 -2.599070 4.344866 -0.508692
34 6 0 1.007783 1.950641 2.335680
35 1 0 1.451984 1.710555 1.495782
36 1 0 1.509396 2.667507 2.777231
37 63 0 4.778599 -0.097226 -0.320070
38 8 0 3.308482 0.781123 -2.154271
39 8 0 6.867066 0.665180 0.843725
40 8 0 4.067641 0.843199 1.882874
41 8 0 5.358528 -1.385388 -2.381041
42 8 0 4.889905 2.371516 -0.408846
43 8 0 6.133690 1.325711 -1.821381
44 7 0 2.242754 0.770005 -1.455970
45 7 0 7.530828 -0.390199 0.581195
46 7 0 5.730650 2.429428 -1.352427
47 8 0 1.209076 1.245302 -1.859470
48 8 0 8.708812 -0.482514 0.828107
49 8 0 6.131107 3.492202 -1.786661
50 1 0 -0.021439 3.983759 0.623291
51 1 0 -1.417113 -1.303025 0.370928
52 6 0 -4.307409 4.164358 0.669157
53 1 0 -4.542834 3.169643 0.352904
54 1 0 -4.537364 4.271971 1.708599
55 6 0 -4.680149 -4.110485 0.216731
56 1 0 -4.280014 -4.875730 -0.415086
57 1 0 -4.699834 -4.457577 1.228680
58 6 0 -6.111464 -3.767213 -0.236153
59 1 0 -6.462866 -2.915190 0.307421
60 1 0 -6.111079 -3.546950 -1.283236
61 6 0 -7.037576 -4.967232 0.035641
62 1 0 -6.667031 -5.827910 -0.480915
63 1 0 -7.064442 -5.166171 1.086641
64 6 0 -8.458328 -4.642195 -0.461765
65 1 0 -8.817780 -3.764775 0.034046
66 1 0 -8.436117 -4.471305 -1.517797
67 6 0 -9.393706 -5.825941 -0.152872
68 1 0 -9.029499 -6.705302 -0.641725
69 1 0 -9.422588 -5.991374 0.903867
70 6 0 -10.811699 -5.505963 -0.661311
71 1 0 -11.184924 -4.639954 -0.155710
72 1 0 -10.779111 -5.317919 -1.714153
73 6 0 -11.739429 -6.703032 -0.382131
74 1 0 -12.726250 -6.478032 -0.729203
75 1 0 -11.369998 -7.567399 -0.893297
76 1 0 -11.766631 -6.895396 0.670084
77 6 0 -5.137298 5.172517 -0.147238
78 1 0 -4.906109 6.166957 0.172982
79 1 0 -4.903101 5.068838 -1.186133
80 6 0 -6.636993 4.898645 0.070723
81 1 0 -6.865913 3.900298 -0.238791
82 1 0 -6.873494 5.013585 1.107909
83 6 0 -7.466832 5.896220 -0.758622
84 1 0 -7.237912 6.894567 -0.449109
85 1 0 -7.230331 5.781280 -1.795809
86 6 0 -8.966528 5.622349 -0.540662
87 1 0 -9.188551 4.612740 -0.816879
88 1 0 -9.210224 5.771844 0.490436
89 6 0 -9.795934 6.586396 -1.409164
90 1 0 -9.573910 7.596005 -1.132947
91 1 0 -9.552238 6.436900 -2.440262
92 6 0 -11.295630 6.312525 -1.191204
93 1 0 -11.871906 6.982350 -1.794644
94 1 0 -11.517654 5.302916 -1.467422
95 1 0 -11.539327 6.462021 -0.160106
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0498717 0.0182586 0.0144933
Leave Link 202 at Mon Jul 13 19:54:26 2015, MaxMem= 157286400 cpu: 0.0
(Enter /home/g09root/g09/l301.exe)
General basis read from cards: (5D, 7F)
Centers: 3 4 7 8 11 15 16 29 30 34 52 55 58 61 64 67 70 73 77 80
Centers: 83 86 89 92 5 6 9 10 12 13 14 17 18 19 32 33 35 36 50 51
Centers: 53 54 56 57 59 60 62 63 65 66 68 69 71 72 74 75 76 78 79 81
Centers: 82 84 85 87 88 90 91 93 94 95 20 21 22 23 24 25 38 39 40 41
Centers: 42 43 47 48 49 1 2 26 27 28 31 44 45 46
6-31+G**
****
Centers: 37
LANL2DZ
Atomic number 63 not in LASL set.
Error termination via Lnk1e in /home/qinsong/g09root/g09/l301.exe at Mon Jul 13 19:54:26 2015.
Job cpu time: 0 days 0 hours 0 minutes 0.3 seconds.
File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1
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发表于 Post on 2015-7-13 20:05:57
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