[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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