[molpro-user] The problem occurs in arinp
Yurii Vlasov
vlasov.yura at gmail.com
Tue Sep 28 13:55:07 BST 2010
Dear molpro community,
I'm truing to run the following job:
_____________
memory, 350, m
geometry={angstrom
1 H1,, -5.200924000 6.322530000 0.000000000
2 H2,, -7.396092000 6.322530000 0.000000000
3 N1,, -6.298508000 8.383553000 0.000000000
4 N2,, -8.414731000 6.322530000 0.000000000
5 N3,, -6.298508000 4.261507000 0.000000000
6 N4,, -4.182285000 6.322530000 0.000000000
7 C1,, -3.394911000 7.463601000 0.000000000
8 C2,, -3.394911000 5.181459000 0.000000000
9 C3,, -2.028483000 7.010485000 0.000000000
10 C4,, -2.028483000 5.634575000 0.000000000
11 H3,, -1.167694000 7.664589000 0.000000000
12 H4,, -1.167694000 4.980471000 0.000000000
13 C5,, -5.201182000 9.214382000 0.000000000
14 C6,, -7.395834000 9.214382000 0.000000000
15 C7,, -5.618433000 10.618908000 0.000000000
16 C8,, -6.978583000 10.618908000 0.000000000
17 H5,, -4.956729000 11.474697000 0.000000000
18 H6,, -7.640287000 11.474697000 0.000000000
19 C9,, -9.202105000 7.463601000 0.000000000
20 C10,, -9.202105000 5.181459000 0.000000000
21 C11,, -10.568533000 7.010485000 0.000000000
22 C12,, -10.568533000 5.634575000 0.000000000
23 H7,, -11.429322000 7.664589000 0.000000000
24 H8,, -11.429322000 4.980471000 0.000000000
25 C13,, -5.201182000 3.430678000 0.000000000
26 C14,, -7.395834000 3.430678000 0.000000000
27 C15,, -5.618433000 2.026152000 0.000000000
28 C16,, -6.978583000 2.026152000 0.000000000
29 H9,, -4.956729000 1.170363000 0.000000000
30 H10,, -7.640287000 1.170363000 0.000000000
31 C17,, -3.844276000 8.801808000 0.000000000
32 C18,, -8.752740000 3.843252000 0.000000000
33 C19,, -8.752740000 8.801808000 0.000000000
34 C20,, -3.844276000 3.843252000 0.000000000
35 C21,, -2.770103000 9.875121000 0.000000000
36 C22,, -0.769020000 11.875540000 0.000000000
37 C23,, -2.258237000 10.384869000 1.211166000
38 C24,, -2.258237000 10.384869000 -1.211166000
39 C25,, -1.267628000 11.377068000 1.210477000
40 C26,, -1.267628000 11.377068000 -1.210477000
41 H11,, 0.000000000 12.645060000 0.000000000
42 H12,, -2.641588000 10.002670000 2.156302000
43 H13,, -2.641588000 10.002670000 -2.156302000
44 H14,, -0.887410000 11.759406000 2.156295000
45 H15,, -0.887410000 11.759406000 -2.156295000
46 C27,, -9.826913000 9.875121000 0.000000000
47 C28,, -11.827996000 11.875540000 0.000000000
48 C29,, -10.338779000 10.384869000 1.211166000
49 C30,, -10.338779000 10.384869000 -1.211166000
50 C31,, -11.329388000 11.377068000 1.210477000
51 C32,, -11.329388000 11.377068000 -1.210477000
52 H16,, -12.597016000 12.645060000 0.000000000
53 H17,, -9.955428000 10.002670000 2.156302000
54 H18,, -9.955428000 10.002670000 -2.156302000
55 H19,, -11.709606000 11.759406000 2.156295000
56 H20,, -11.709606000 11.759406000 -2.156295000
57 C33,, -9.826913000 2.769939000 0.000000000
58 C34,, -11.827996000 0.769520000 0.000000000
59 C35,, -10.338779000 2.260191000 1.211166000
60 C36,, -10.338779000 2.260191000 -1.211166000
61 C37,, -11.329388000 1.267992000 1.210477000
62 C38,, -11.329388000 1.267992000 -1.210477000
63 H21,, -12.597016000 0.000000000 0.000000000
64 H22,, -9.955428000 2.642390000 2.156302000
65 H23,, -9.955428000 2.642390000 -2.156302000
66 H24,, -11.709606000 0.885654000 2.156295000
67 H25,, -11.709606000 0.885654000 -2.156295000
68 C39,, -2.770103000 2.769939000 0.000000000
69 C40,, -0.769020000 0.769520000 0.000000000
70 C41,, -2.258237000 2.260191000 1.211166000
71 C42,, -2.258237000 2.260191000 -1.211166000
72 C43,, -1.267628000 1.267992000 1.210477000
73 C44,, -1.267628000 1.267992000 -1.210477000
74 N5,, 0.000000000 0.000000000 0.000000000
75 H26,, -2.641588000 2.642390000 2.156302000
76 H27,, -2.641588000 2.642390000 -2.156302000
77 H28,, -0.887410000 0.885654000 2.156295000
78 H29,, -0.887410000 0.885654000 -2.156295000
79 C45,, 2.874096630 -1.998000840 -0.904264320
80 C46,, 3.548363170 -3.311284450 -0.461148600
81 N6,, 4.973026330 -3.293553040 -0.831403990
82 C47,, 5.650342040 -2.165837870 -0.171517670
83 C48,, 5.007671520 -0.838282450 -0.615971880
84 O1,, 4.708776740 0.165456340 0.358565240
85 H30,, 5.392834190 0.839215940 0.345867480
86 C49,, 5.600868440 -4.554036290 -0.406214410
87 C50,, 4.898326210 -5.737179490 -1.098960010
88 O2,, 4.886216830 -5.810014900 -2.316956440
89 O3,, 4.347192380 -6.798807150 -0.314386590
90 H31,, 3.979503290 -7.469654740 -0.894792070
91 N7,, 1.450462270 -2.022783590 -0.533300160
92 C51,, 0.783244330 -3.155022130 -1.194214950
93 C52,, -0.706107420 -3.172663630 -0.800788830
94 O4,, -1.508954970 -2.494750150 -1.421038610
95 O5,, -1.142500360 -3.957743180 0.312497560
96 H32,, -1.621104560 -4.727192840 -0.005225210
97 O6,, 4.942184510 -0.566144500 -1.803737250
98 H33,, 6.695462410 -2.165279710 -0.446777600
99 H34,, 5.560517410 -2.268670980 0.900578400
100 H35,, 6.646250870 -4.546073900 -0.680328300
101 H36,, 5.509738480 -4.658894230 0.665568020
102 H37,, 3.456704710 -3.418412730 0.610415280
103 H38,, 3.064094100 -4.144756470 -0.949410300
104 H39,, 3.355447080 -1.163597260 -0.415653450
105 H40,, 2.964708980 -1.890474540 -1.975866780
106 H41,, 1.247608070 -4.079809320 -0.883351760
107 H42,, 0.870855260 -3.049447130 -2.266223410
108 C53,, 0.813591090 -0.766418800 -0.955391240
109 O7,, 0.870798180 -0.417189230 -2.123168770
110 H43,, 0.397386190 0.921079510 0.119023690
}
basis=vtz
rks, b3lyp
energ=dftfun
table, energ; digits, 15
___________________________
However, it says that there is an error:
_________________
? Error
? iso.gt.maxbas
? The problem occurs in arinp
GA ERROR fehler on processor 0
________________-
May be someone could help me to solve the problem?
Best regards, Yurii
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