Hi all
I am using the qchem 5.3 version. I trying to do QM/MM calculations but my output file stops running without any error message. I am taking 1 molecule with QM calculation and the rest of the molecules with MM part and MM part is fixed.
Here is the input:
$molecule
0 1
C 23.9642000 9.6472000 8.7236000 -1 32 2 9 0
C 25.3357000 9.2837000 8.7697000 -1 1 3 4 0
H 25.7405000 8.9448000 8.0047000 -2 2 0 0 0
C 26.0762000 9.4191000 9.9096000 -1 2 5 6 0
H 26.9698000 9.1635000 9.8970000 -2 4 0 0 0
C 25.5317000 9.9318000 11.1048000 -1 4 7 11 0
C 24.1904000 10.3445000 11.0330000 -1 6 8 9 0
H 23.8045000 10.7304000 11.7863000 -2 7 0 0 0
C 23.4282000 10.2055000 9.9109000 -1 7 10 1 0
H 22.5398000 10.4828000 9.9254000 -2 9 0 0 0
C 26.2020000 10.0158000 12.3745000 -3 6 12 13 0
H 25.7351000 10.4929000 13.0220000 -2 11 0 0 0
C 27.3819000 9.5284000 12.7946000 -4 11 14 15 0
C 27.7641000 9.6617000 14.2132000 -5 13 36 35 0
C 28.3477000 8.7964000 11.9105000 -5 13 34 33 0
C 29.4072000 9.0592000 15.8243000 -6 35 17 19 18
H 29.5150000 9.9636000 16.1275000 -7 16 0 0 0
H 30.2495000 8.6023000 15.8747000 -7 16 0 0 0
H 28.7664000 8.6095000 16.3788000 -7 16 0 0 0
C 28.9378000 6.6936000 11.0143000 -6 33 23 22 21
H 28.8120000 6.9485000 10.0974000 -7 20 0 0 0
H 28.7167000 5.7653000 11.1222000 -7 20 0 0 0
H 29.8542000 6.8348000 11.2628000 -7 20 0 0 0
C 21.8277000 9.9071000 7.5547000 -6 32 25 26 27
H 21.3282000 9.4618000 8.2425000 -7 24 0 0 0
H 21.4564000 9.6877000 6.6972000 -7 24 0 0 0
H 21.7826000 10.8564000 7.6905000 -7 24 0 0 0
C 23.7587000 8.8869000 6.3991000 -6 32 29 30 31
H 24.4870000 9.4256000 6.0824000 -7 28 0 0 0
H 23.0763000 8.8456000 5.7249000 -7 28 0 0 0
H 24.0747000 8.0013000 6.5895000 -7 28 0 0 0
N 23.2115000 9.4756000 7.6060000 -8 28 24 1 0
O 28.0775000 7.4981000 11.8631000 -9 20 15 0 0
O 29.2358000 9.3221000 11.3063000 -10 15 0 0 0
O 28.9387000 9.0628000 14.4503000 -9 14 16 0 0
O 27.1041000 10.1932000 15.0747000 -10 14 0 0 0
C 24.1539000 6.0267000 13.7152000 -1 68 45 38 0
C 22.7824000 5.6632000 13.6691000 -1 37 39 40 0
H 22.3777000 5.3243000 14.4341000 -2 38 0 0 0
C 22.0420000 5.7986000 12.5292000 -1 38 41 42 0
H 21.1484000 5.5430000 12.5418000 -2 40 0 0 0
C 22.5864000 6.3113000 11.3340000 -1 40 43 47 0
C 23.9277000 6.7240000 11.4058000 -1 42 44 45 0
H 24.3136000 7.1099000 10.6524000 -2 43 0 0 0
C 24.6899000 6.5850000 12.5279000 -1 43 46 37 0
H 25.5784000 6.8623000 12.5134000 -2 45 0 0 0
C 21.9162000 6.3953000 10.0642000 -3 42 48 49 0
H 22.3831000 6.8724000 9.4168000 -2 47 0 0 0
C 20.7363000 5.9079000 9.6442000 -4 47 51 50 0
C 20.3540000 6.0412000 8.2256000 -5 49 72 71 0
C 19.7704000 5.1759000 10.5283000 -5 49 70 69 0
C 18.7110000 5.4387000 6.6145000 -6 71 53 55 54
H 18.6031000 6.3431000 6.3113000 -7 52 0 0 0
H 17.8686000 4.9818000 6.5641000 -7 52 0 0 0
H 19.3518000 4.9890000 6.0600000 -7 52 0 0 0
C 19.1804000 3.0731000 11.4245000 -6 69 59 58 57
H 19.3061000 3.3280000 12.3413000 -7 56 0 0 0
H 19.4015000 2.1448000 11.3166000 -7 56 0 0 0
H 18.2639000 3.2143000 11.1760000 -7 56 0 0 0
C 26.2904000 6.2866000 14.8841000 -6 68 61 62 63
H 26.7900000 5.8413000 14.1963000 -7 60 0 0 0
H 26.6618000 6.0672000 15.7416000 -7 60 0 0 0
H 26.3355000 7.2359000 14.7483000 -7 60 0 0 0
C 24.3595000 5.2664000 16.0397000 -6 68 65 66 67
H 23.6312000 5.8051000 16.3564000 -7 64 0 0 0
H 25.0418000 5.2251000 16.7139000 -7 64 0 0 0
H 24.0435000 4.3808000 15.8493000 -7 64 0 0 0
N 24.9066000 5.8551000 14.8328000 -8 64 60 37 0
O 20.0406000 3.8776000 10.5757000 -9 51 56 0 0
O 18.8824000 5.7016000 11.1325000 -10 51 0 0 0
O 19.1795000 5.4423000 7.9885000 -9 50 52 0 0
O 21.0141000 6.5727000 7.3641000 -10 50 0 0 0
C 24.1539000 13.2677000 13.7152000 -1 81 104 74 0
C 22.7824000 12.9042000 13.6691000 -1 73 75 76 0
H 22.3777000 12.5653000 14.4341000 -2 74 0 0 0
C 22.0420000 13.0396000 12.5292000 -1 74 77 78 0
H 21.1484000 12.7840000 12.5418000 -2 76 0 0 0
C 22.5864000 13.5523000 11.3340000 -1 76 79 83 0
C 23.9277000 13.9650000 11.4058000 -1 78 80 81 0
H 24.3136000 14.3509000 10.6524000 -2 79 0 0 0
C 24.6899000 13.8260000 12.5279000 -1 79 82 73 0
H 25.5784000 14.1033000 12.5134000 -2 81 0 0 0
C 21.9162000 13.6363000 10.0642000 -3 78 84 85 0
H 22.3831000 14.1134000 9.4168000 -2 83 0 0 0
C 20.7363000 13.1489000 9.6442000 -4 83 86 87 0
C 20.3540000 13.2822000 8.2256000 -5 85 108 107 0
C 19.7704000 12.4169000 10.5283000 -5 85 106 105 0
C 18.7110000 12.6797000 6.6145000 -6 107 89 90 91
H 18.6031000 13.5841000 6.3113000 -7 88 0 0 0
H 17.8686000 12.2228000 6.5641000 -7 88 0 0 0
H 19.3518000 12.2300000 6.0600000 -7 88 0 0 0
C 19.1804000 10.3141000 11.4245000 -6 105 93 94 95
H 19.3061000 10.5690000 12.3413000 -7 92 0 0 0
H 19.4015000 9.3858000 11.3166000 -7 92 0 0 0
H 18.2639000 10.4553000 11.1760000 -7 92 0 0 0
C 26.2904000 13.5276000 14.8841000 -6 104 97 98 99
H 26.7900000 13.0823000 14.1963000 -7 96 0 0 0
H 26.6618000 13.3082000 15.7416000 -7 96 0 0 0
H 26.3355000 14.4769000 14.7483000 -7 96 0 0 0
C 24.3595000 12.5074000 16.0397000 -6 104 101 102 103
H 23.6312000 13.0461000 16.3564000 -7 100 0 0 0
H 25.0418000 12.4661000 16.7139000 -7 100 0 0 0
H 24.0435000 11.6218000 15.8493000 -7 100 0 0 0
N 24.9066000 13.0961000 14.8328000 -8 100 96 73 0
O 20.0406000 11.1186000 10.5757000 -9 87 92 0 0
O 18.8824000 12.9426000 11.1325000 -10 87 0 0 0
O 19.1795000 12.6833000 7.9885000 -9 86 88 0 0
O 21.0141000 13.8137000 7.3641000 -10 86 0 0 0
C 25.6866000 12.0758000 6.2356000 -1 140 110 117 0
C 24.3151000 12.4393000 6.1895000 -1 109 111 112 0
H 23.9103000 12.7782000 6.9545000 -2 110 0 0 0
C 23.5746000 12.3039000 5.0496000 -1 110 113 114 0
H 22.6810000 12.5595000 5.0622000 -2 112 0 0 0
C 24.1191000 11.7912000 3.8544000 -1 112 115 119 0
C 25.4604000 11.3785000 3.9262000 -1 114 116 117 0
H 25.8463000 10.9926000 3.1729000 -2 115 0 0 0
C 26.2226000 11.5175000 5.0483000 -1 115 118 109 0
H 27.1110000 11.2402000 5.0338000 -2 117 0 0 0
C 23.4488000 11.7072000 2.5847000 -3 114 120 121 0
H 23.9157000 11.2301000 1.9372000 -2 119 0 0 0
C 22.2689000 12.1946000 2.1646000 -4 119 123 122 0
C 21.8867000 12.0613000 0.7460000 -5 121 144 143 0
C 21.3031000 12.9266000 3.0487000 -5 121 142 141 0
C 20.2436000 12.6638000 -0.8651000 -6 143 127 126 125
H 20.1358000 11.7594000 -1.1683000 -7 124 0 0 0
H 19.4013000 13.1207000 -0.9155000 -7 124 0 0 0
H 20.8844000 13.1135000 -1.4196000 -7 124 0 0 0
C 20.7130000 15.0294000 3.9449000 -6 141 131 130 129
H 20.8388000 14.7745000 4.8618000 -7 128 0 0 0
H 20.9341000 15.9577000 3.8370000 -7 128 0 0 0
H 19.7966000 14.8882000 3.6964000 -7 128 0 0 0
C 27.8231000 11.8159000 7.4045000 -6 140 133 134 135
H 28.3226000 12.2612000 6.7167000 -7 132 0 0 0
H 28.1944000 12.0353000 8.2620000 -7 132 0 0 0
H 27.8682000 10.8666000 7.2687000 -7 132 0 0 0
C 25.8921000 12.8361000 8.5601000 -6 140 137 138 139
H 25.1638000 12.2974000 8.8768000 -7 136 0 0 0
H 26.5745000 12.8774000 9.2343000 -7 136 0 0 0
H 25.5761000 13.7217000 8.3697000 -7 136 0 0 0
N 26.4393000 12.2474000 7.3532000 -8 136 132 109 0
O 21.5733000 14.2249000 3.0961000 -9 123 128 0 0
O 20.4150000 12.4009000 3.6529000 -10 123 0 0 0
O 20.7121000 12.6602000 0.5089000 -9 122 124 0 0
O 22.5467000 11.5298000 -0.1155000 -10 122 0 0 0
C 25.6866000 4.8348000 6.2356000 -1 176 153 146 0
C 24.3151000 5.1983000 6.1895000 -1 145 147 148 0
H 23.9103000 5.5372000 6.9545000 -2 146 0 0 0
C 23.5746000 5.0629000 5.0496000 -1 146 149 150 0
H 22.6810000 5.3185000 5.0622000 -2 148 0 0 0
C 24.1191000 4.5502000 3.8544000 -1 148 151 155 0
C 25.4604000 4.1375000 3.9262000 -1 150 152 153 0
H 25.8463000 3.7516000 3.1729000 -2 151 0 0 0
C 26.2226000 4.2765000 5.0483000 -1 151 154 145 0
H 27.1110000 3.9992000 5.0338000 -2 153 0 0 0
C 23.4488000 4.4662000 2.5847000 -3 150 156 157 0
H 23.9157000 3.9891000 1.9372000 -2 155 0 0 0
C 22.2689000 4.9536000 2.1646000 -4 155 159 158 0
C 21.8867000 4.8203000 0.7460000 -5 157 180 179 0
C 21.3031000 5.6856000 3.0487000 -5 157 178 177 0
C 20.2436000 5.4228000 -0.8651000 -6 179 163 162 161
H 20.1358000 4.5184000 -1.1683000 -7 160 0 0 0
H 19.4013000 5.8797000 -0.9155000 -7 160 0 0 0
H 20.8844000 5.8725000 -1.4196000 -7 160 0 0 0
C 20.7130000 7.7884000 3.9449000 -6 177 167 165 166
H 20.8388000 7.5335000 4.8618000 -7 164 0 0 0
H 20.9341000 8.7167000 3.8370000 -7 164 0 0 0
H 19.7966000 7.6472000 3.6964000 -7 164 0 0 0
C 27.8231000 4.5749000 7.4045000 -6 176 169 170 171
H 28.3226000 5.0202000 6.7167000 -7 168 0 0 0
H 28.1944000 4.7943000 8.2620000 -7 168 0 0 0
H 27.8682000 3.6256000 7.2687000 -7 168 0 0 0
C 25.8921000 5.5951000 8.5601000 -6 176 175 174 173
H 25.1638000 5.0564000 8.8768000 -7 172 0 0 0
H 26.5745000 5.6364000 9.2343000 -7 172 0 0 0
H 25.5761000 6.4807000 8.3697000 -7 172 0 0 0
N 26.4393000 5.0064000 7.3532000 -8 172 168 145 0
O 21.5733000 6.9839000 3.0961000 -9 159 164 0 0
O 20.4150000 5.1599000 3.6529000 -10 159 0 0 0
O 20.7121000 5.4192000 0.5089000 -9 158 160 0 0
O 22.5467000 4.2888000 -0.1155000 -10 158 0 0 0
C 25.4968000 8.4553000 1.2440000 -1 212 182 189 0
C 26.8683000 8.8188000 1.2901000 -1 181 183 184 0
H 27.2731000 9.1577000 0.5251000 -2 182 0 0 0
C 27.6088000 8.6834000 2.4300000 -1 182 185 186 0
H 28.5024000 8.9390000 2.4174000 -2 184 0 0 0
C 27.0643000 8.1707000 3.6252000 -1 184 191 187 0
C 25.7230000 7.7580000 3.5534000 -1 186 188 189 0
H 25.3371000 7.3721000 4.3067000 -2 187 0 0 0
C 24.9608000 7.8970000 2.4313000 -1 187 190 181 0
H 24.0724000 7.6197000 2.4458000 -2 189 0 0 0
C 27.7346000 8.0867000 4.8949000 -3 186 193 192 0
H 27.2677000 7.6096000 5.5424000 -2 191 0 0 0
C 28.9145000 8.5741000 5.3150000 -4 191 195 194 0
C 29.2967000 8.4408000 6.7336000 -5 193 216 215 0
C 29.8803000 9.3061000 4.4309000 -5 193 214 213 0
C 30.9398000 9.0433000 8.3447000 -6 215 199 198 197
H 31.0476000 8.1389000 8.6479000 -7 196 0 0 0
H 31.7821000 9.5002000 8.3951000 -7 196 0 0 0
H 30.2990000 9.4930000 8.8992000 -7 196 0 0 0
C 30.4704000 11.4089000 3.5347000 -6 213 201 202 203
H 30.3446000 11.1540000 2.6178000 -7 200 0 0 0
H 30.2493000 12.3372000 3.6426000 -7 202 0 0 0
H 31.3868000 11.2677000 3.7832000 -7 202 0 0 0
C 23.3603000 8.1954000 0.0751000 -6 212 205 206 207
H 22.8608000 8.6407000 0.7629000 -7 204 0 0 0
H 22.9890000 8.4148000 -0.7824000 -7 204 0 0 0
H 23.3152000 7.2461000 0.2109000 -7 204 0 0 0
C 25.2913000 9.2156000 -1.0805000 -6 212 211 210 209
H 26.0196000 8.6769000 -1.3972000 -7 208 0 0 0
H 24.6089000 9.2569000 -1.7547000 -7 208 0 0 0
H 25.6073000 10.1012000 -0.8901000 -7 208 0 0 0
N 24.7441000 8.6269000 0.1264000 -8 208 181 204 0
O 29.6101000 10.6044000 4.3835000 -9 195 200 0 0
O 30.7684000 8.7804000 3.8267000 -10 195 0 0 0
O 30.4713000 9.0397000 6.9707000 -9 194 196 0 0
O 28.6367000 7.9093000 7.5951000 -10 194 0 0 0
C 22.4316000 8.4553000 16.2032000 -1 248 218 225 0
C 23.8031000 8.8188000 16.2493000 -1 217 219 220 0
H 24.2079000 9.1577000 15.4843000 -2 218 0 0 0
C 24.5436000 8.6834000 17.3892000 -1 218 221 222 0
H 25.4372000 8.9390000 17.3766000 -2 220 0 0 0
C 23.9991000 8.1707000 18.5844000 -1 220 223 227 0
C 22.6578000 7.7580000 18.5126000 -1 222 224 225 0
H 22.2719000 7.3721000 19.2659000 -2 223 0 0 0
C 21.8956000 7.8970000 17.3905000 -1 223 226 217 0
H 21.0072000 7.6197000 17.4050000 -2 225 0 0 0
C 24.6694000 8.0867000 19.8541000 -3 222 228 229 0
H 24.2025000 7.6096000 20.5016000 -2 227 0 0 0
C 25.8493000 8.5741000 20.2742000 -4 227 230 231 0
C 26.2315000 8.4408000 21.6928000 -5 229 252 251 0
C 26.8151000 9.3061000 19.3901000 -5 229 250 249 0
C 27.8746000 9.0433000 23.3039000 -6 251 233 234 235
H 27.9824000 8.1389000 23.6071000 -7 232 0 0 0
H 28.7169000 9.5002000 23.3543000 -7 232 0 0 0
H 27.2338000 9.4930000 23.8584000 -7 232 0 0 0
C 27.4052000 11.4089000 18.4939000 -6 249 237 238 239
H 27.2794000 11.1540000 17.5770000 -7 236 0 0 0
H 27.1841000 12.3372000 18.6018000 -7 236 0 0 0
H 28.3216000 11.2677000 18.7424000 -7 236 0 0 0
C 20.2951000 8.1954000 15.0343000 -6 248 241 242 243
H 19.7956000 8.6407000 15.7221000 -7 240 0 0 0
H 19.9238000 8.4148000 14.1768000 -7 240 0 0 0
H 20.2500000 7.2461000 15.1701000 -7 240 0 0 0
C 22.2261000 9.2156000 13.8787000 -6 248 247 246 245
H 22.9544000 8.6769000 13.5620000 -7 244 0 0 0
H 21.5437000 9.2569000 13.2045000 -7 244 0 0 0
H 22.5421000 10.1012000 14.0691000 -7 244 0 0 0
N 21.6789000 8.6269000 15.0856000 -8 244 240 217 0
O 26.5449000 10.6044000 19.3427000 -9 231 236 0 0
O 27.7032000 8.7804000 18.7859000 -10 231 0 0 0
O 27.4061000 9.0397000 21.9299000 -9 230 232 0 0
O 25.5715000 7.9093000 22.5543000 -10 230 0 0 0
C 37.3329000 6.0267000 13.7152000 -1 283 261 254 0
C 35.9614000 5.6632000 13.6691000 -1 253 255 256 0
H 35.5566000 5.3243000 14.4341000 -2 254 0 0 0
C 35.2209000 5.7986000 12.5292000 -1 254 257 258 0
H 34.3273000 5.5430000 12.5418000 -2 256 0 0 0
C 35.7654000 6.3113000 11.3340000 -1 256 259 263 0
C 37.1067000 6.7240000 11.4058000 -1 258 260 261 0
H 37.4926000 7.1099000 10.6525000 -2 259 0 0 0
C 37.8689000 6.5850000 12.5279000 -1 259 262 253 0
H 38.7573000 6.8623000 12.5134000 -2 261 0 0 0
C 35.0951000 6.3953000 10.0643000 -3 258 264 265 0
H 35.5620000 6.8724000 9.4168000 -2 263 0 0 0
C 33.9152000 5.9079000 9.6442000 -4 263 267 266 0
C 33.5330000 6.0412000 8.2256000 -5 265 288 287 0
C 32.9494000 5.1759000 10.5283000 -5 265 286 285 0
C 31.8899000 5.4387000 6.6145000 -6 287 269 270 271
H 31.7821000 6.3431000 6.3113000 -7 268 0 0 0
H 31.0476000 4.9818000 6.5641000 -7 268 0 0 0
H 32.5307000 4.9890000 6.0600000 -7 268 0 0 0
C 32.3593000 3.0731000 11.4245000 -6 285 273 274 275
H 32.4851000 3.3280000 12.3414000 -7 272 0 0 0
H 32.5804000 2.1448000 11.3166000 -7 272 0 0 0
H 31.4429000 3.2143000 11.1760000 -7 272 0 0 0
C 39.4694000 6.2866000 14.8841000 -6 284 277 278 279
H 39.9689000 5.8413000 14.1963000 -7 276 0 0 0
H 39.8407000 6.0672000 15.7416000 -7 276 0 0 0
H 39.5145000 7.2359000 14.7483000 -7 276 0 0 0
C 37.5384000 5.2664000 16.0397000 -6 284 283 281 282
H 36.8101000 5.8051000 16.3564000 -7 280 0 0 0
H 38.2208000 5.2251000 16.7139000 -7 280 0 0 0
H 37.2224000 4.3808000 15.8493000 -7 280 0 0 0
N 38.0856000 5.8551000 14.8328000 -8 280 276 253 0
O 33.2196000 3.8776000 10.5757000 -9 267 272 0 0
O 32.0613000 5.7016000 11.1325000 -10 267 0 0 0
O 32.3584000 5.4423000 7.9885000 -9 266 268 0 0
O 34.1930000 6.5727000 7.3641000 -10 266 0 0 0
C 37.3329000 13.2677000 13.7152000 -1 320 297 290 0
C 35.9614000 12.9042000 13.6691000 -1 289 291 292 0
H 35.5566000 12.5653000 14.4341000 -2 290 0 0 0
C 35.2209000 13.0396000 12.5292000 -1 290 293 294 0
H 34.3273000 12.7840000 12.5418000 -2 292 0 0 0
C 35.7654000 13.5523000 11.3340000 -1 292 299 295 0
C 37.1067000 13.9650000 11.4058000 -1 294 296 297 0
H 37.4926000 14.3509000 10.6525000 -2 295 0 0 0
C 37.8689000 13.8260000 12.5279000 -1 295 298 289 0
H 38.7573000 14.1033000 12.5134000 -2 297 0 0 0
C 35.0951000 13.6363000 10.0643000 -3 294 300 301 0
H 35.5620000 14.1134000 9.4168000 -2 299 0 0 0
C 33.9152000 13.1489000 9.6442000 -4 299 303 302 0
C 33.5330000 13.2822000 8.2256000 -5 301 323 324 0
C 32.9494000 12.4169000 10.5283000 -5 301 322 321 0
C 31.8899000 12.6797000 6.6145000 -6 323 305 306 307
H 31.7821000 13.5841000 6.3113000 -7 304 0 0 0
H 31.0476000 12.2228000 6.5641000 -7 304 0 0 0
H 32.5307000 12.2300000 6.0600000 -7 304 0 0 0
C 32.3593000 10.3141000 11.4245000 -6 311 310 309 321
H 32.4851000 10.5690000 12.3414000 -7 308 0 0 0
H 32.5804000 9.3858000 11.3166000 -7 308 0 0 0
H 31.4429000 10.4553000 11.1760000 -7 308 0 0 0
C 39.4694000 13.5276000 14.8841000 -6 320 315 314 313
H 39.9689000 13.0823000 14.1963000 -7 312 0 0 0
H 39.8407000 13.3082000 15.7416000 -7 312 0 0 0
H 39.5145000 14.4769000 14.7483000 -7 312 0 0 0
C 37.5384000 12.5074000 16.0397000 -6 320 319 318 317
H 36.8101000 13.0461000 16.3564000 -7 316 0 0 0
H 38.2208000 12.4661000 16.7139000 -7 316 0 0 0
H 37.2224000 11.6218000 15.8493000 -7 316 0 0 0
N 38.0856000 13.0961000 14.8328000 -8 316 312 289 0
O 33.2196000 11.1186000 10.5757000 -9 303 308 0 0
O 32.0613000 12.9426000 11.1325000 -10 303 0 0 0
O 32.3584000 12.6833000 7.9885000 -9 302 304 0 0
O 34.1930000 13.8137000 7.3641000 -10 302 0 0 0
C 23.9642000 16.8882000 8.7236000 -1 326 333 356 0
C 25.3357000 16.5247000 8.7697000 -1 325 327 328 0
H 25.7405000 16.1858000 8.0047000 -2 326 0 0 0
C 26.0762000 16.6601000 9.9096000 -1 326 329 330 0
H 26.9698000 16.4045000 9.8970000 -2 328 0 0 0
C 25.5317000 17.1728000 11.1048000 -1 328 331 335 0
C 24.1904000 17.5855000 11.0330000 -1 330 332 333 0
H 23.8045000 17.9714000 11.7863000 -2 331 0 0 0
C 23.4282000 17.4465000 9.9109000 -1 331 334 325 0
H 22.5398000 17.7238000 9.9254000 -2 333 0 0 0
C 26.2020000 17.2568000 12.3745000 -3 330 336 337 0
H 25.7351000 17.7339000 13.0220000 -2 335 0 0 0
C 27.3819000 16.7694000 12.7946000 -4 335 339 338 0
C 27.7641000 16.9027000 14.2132000 -5 337 360 359 0
C 28.3477000 16.0374000 11.9105000 -5 337 358 357 0
C 29.4072000 16.3002000 15.8243000 -6 359 341 343 342
H 29.5150000 17.2046000 16.1275000 -7 340 0 0 0
H 30.2495000 15.8433000 15.8747000 -7 340 0 0 0
H 28.7664000 15.8505000 16.3788000 -7 340 0 0 0
C 28.9378000 13.9346000 11.0143000 -6 357 345 346 347
H 28.8120000 14.1895000 10.0974000 -7 344 0 0 0
H 28.7167000 13.0063000 11.1222000 -7 344 0 0 0
H 29.8542000 14.0758000 11.2628000 -7 344 0 0 0
C 21.8277000 17.1481000 7.5547000 -6 356 349 350 351
H 21.3282000 16.7028000 8.2425000 -7 348 0 0 0
H 21.4564000 16.9287000 6.6972000 -7 348 0 0 0
H 21.7826000 18.0974000 7.6905000 -7 348 0 0 0
C 23.7587000 16.1279000 6.3991000 -6 356 353 354 355
H 24.4870000 16.6666000 6.0824000 -7 352 0 0 0
H 23.0763000 16.0866000 5.7249000 -7 352 0 0 0
H 24.0747000 15.2423000 6.5895000 -7 352 0 0 0
N 23.2115000 16.7166000 7.6060000 -8 352 348 325 0
O 28.0775000 14.7391000 11.8631000 -9 339 344 0 0
O 29.2358000 16.5631000 11.3063000 -10 339 0 0 0
O 28.9387000 16.3038000 14.4503000 -9 340 338 0 0
O 27.1041000 17.4342000 15.0747000 -10 338 0 0 0
C 35.8003000 12.0758000 21.1948000 -1 369 392 362 0
C 34.4288000 12.4393000 21.1487000 -1 361 363 364 0
H 34.0240000 12.7782000 21.9137000 -2 362 0 0 0
C 33.6883000 12.3039000 20.0088000 -1 362 365 366 0
H 32.7947000 12.5595000 20.0214000 -2 364 0 0 0
C 34.2328000 11.7912000 18.8136000 -1 364 367 371 0
C 35.5741000 11.3785000 18.8854000 -1 366 368 369 0
H 35.9600000 10.9926000 18.1321000 -2 367 0 0 0
C 36.3363000 11.5175000 20.0075000 -1 367 370 361 0
H 37.2247000 11.2402000 19.9930000 -2 369 0 0 0
C 33.5625000 11.7072000 17.5439000 -3 366 372 373 0
H 34.0294000 11.2301000 16.8964000 -2 371 0 0 0
C 32.3826000 12.1946000 17.1238000 -4 371 375 374 0
C 32.0004000 12.0613000 15.7052000 -5 373 396 395 0
C 31.4168000 12.9266000 18.0079000 -5 373 394 393 0
C 30.3573000 12.6638000 14.0941000 -6 395 379 378 377
H 30.2495000 11.7594000 13.7909000 -7 376 0 0 0
H 29.5150000 13.1207000 14.0437000 -7 376 0 0 0
H 30.9981000 13.1135000 13.5396000 -7 376 0 0 0
C 30.8267000 15.0294000 18.9041000 -6 381 382 383 393
H 30.9525000 14.7745000 19.8210000 -7 380 0 0 0
H 31.0478000 15.9577000 18.7962000 -7 380 0 0 0
H 29.9103000 14.8882000 18.6556000 -7 380 0 0 0
C 37.9368000 11.8159000 22.3637000 -6 392 385 386 387
H 38.4363000 12.2612000 21.6759000 -7 384 0 0 0
H 38.3081000 12.0353000 23.2212000 -7 384 0 0 0
H 37.9819000 10.8666000 22.2279000 -7 384 0 0 0
C 36.0058000 12.8361000 23.5193000 -6 392 389 390 391
H 35.2775000 12.2974000 23.8360000 -7 388 0 0 0
H 36.6882000 12.8774000 24.1935000 -7 388 0 0 0
H 35.6898000 13.7217000 23.3289000 -7 388 0 0 0
N 36.5530000 12.2474000 22.3124000 -8 388 384 361 0
O 31.6870000 14.2249000 18.0553000 -9 375 380 0 0
O 30.5287000 12.4009000 18.6121000 -10 375 0 0 0
O 30.8258000 12.6602000 15.4681000 -9 374 376 0 0
O 32.6604000 11.5298000 14.8437000 -10 374 0 0 0
C 23.9642000 2.4062000 8.7236000 -1 405 426 398 0
C 25.3357000 2.0427000 8.7697000 -1 397 399 400 0
H 25.7405000 1.7038000 8.0047000 -2 398 0 0 0
C 26.0762000 2.1781000 9.9096000 -1 398 401 402 0
H 26.9698000 1.9225000 9.8970000 -2 400 0 0 0
C 25.5317000 2.6908000 11.1048000 -1 400 403 407 0
C 24.1904000 3.1035000 11.0330000 -1 402 404 405 0
H 23.8045000 3.4894000 11.7863000 -2 403 0 0 0
C 23.4282000 2.9645000 9.9109000 -1 403 406 397 0
H 22.5398000 3.2418000 9.9254000 -2 405 0 0 0
C 26.2020000 2.7748000 12.3745000 -3 402 408 409 0
H 25.7351000 3.2519000 13.0220000 -2 407 0 0 0
C 27.3819000 2.2874000 12.7946000 -4 407 410 411 0
C 27.7641000 2.4207000 14.2132000 -5 409 432 431 0
C 28.3477000 1.5554000 11.9105000 -5 409 430 429 0
C 29.4072000 1.8182000 15.8243000 -6 431 415 414 413
H 29.5150000 2.7226000 16.1275000 -7 412 0 0 0
H 30.2495000 1.3613000 15.8747000 -7 412 0 0 0
H 28.7664000 1.3685000 16.3788000 -7 412 0 0 0
C 28.9378000 -0.5474000 11.0143000 -6 429 417 418 419
H 28.8120000 -0.2925000 10.0974000 -7 416 0 0 0
H 28.7167000 -1.4757000 11.1222000 -7 416 0 0 0
H 29.8542000 -0.4062000 11.2628000 -7 416 0 0 0
C 21.8277000 2.6661000 7.5547000 -6 426 421 422 423
H 21.3282000 2.2208000 8.2425000 -7 420 0 0 0
H 21.4564000 2.4467000 6.6972000 -7 420 0 0 0
H 21.7826000 3.6154000 7.6905000 -7 420 0 0 0
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H 24.4870000 2.1846000 6.0824000 -7 424 0 0 0
H 23.0763000 1.6046000 5.7249000 -7 424 0 0 0
H 24.0747000 0.7603000 6.5895000 -7 424 0 0 0
N 23.2115000 2.2346000 7.6060000 -8 424 420 397 0
O 28.0775000 0.2571000 11.8631000 -9 411 416 0 0
O 29.2358000 2.0811000 11.3063000 -10 411 0 0 0
O 28.9387000 1.8218000 14.4503000 -9 410 412 0 0
O 27.1041000 2.9522000 15.0747000 -10 410 0 0 0
C 35.8003000 4.8348000 21.1948000 -1 441 464 434 0
C 34.4288000 5.1983000 21.1487000 -1 433 435 436 0
H 34.0240000 5.5372000 21.9137000 -2 434 0 0 0
C 33.6883000 5.0629000 20.0088000 -1 434 437 438 0
H 32.7947000 5.3185000 20.0214000 -2 436 0 0 0
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C 35.5741000 4.1375000 18.8854000 -1 438 440 441 0
H 35.9600000 3.7516000 18.1321000 -2 439 0 0 0
C 36.3363000 4.2765000 20.0075000 -1 439 442 433 0
H 37.2247000 3.9992000 19.9930000 -2 441 0 0 0
C 33.5625000 4.4662000 17.5439000 -3 438 444 445 0
H 34.0294000 3.9891000 16.8964000 -2 443 0 0 0
C 32.3826000 4.9536000 17.1238000 -4 443 447 446 0
C 32.0004000 4.8203000 15.7052000 -5 445 468 467 0
C 31.4168000 5.6856000 18.0079000 -5 445 466 465 0
C 30.3573000 5.4228000 14.0941000 -6 467 449 450 451
H 30.2495000 4.5184000 13.7909000 -7 448 0 0 0
H 29.5150000 5.8797000 14.0437000 -7 448 0 0 0
H 30.9981000 5.8725000 13.5396000 -7 448 0 0 0
C 30.8267000 7.7884000 18.9041000 -6 453 454 455 465
H 30.9525000 7.5335000 19.8210000 -7 452 0 0 0
H 31.0478000 8.7167000 18.7962000 -7 452 0 0 0
H 29.9103000 7.6472000 18.6556000 -7 452 0 0 0
C 37.9368000 4.5749000 22.3637000 -6 464 457 458 459
H 38.4363000 5.0202000 21.6759000 -7 456 0 0 0
H 38.3081000 4.7943000 23.2212000 -7 456 0 0 0
H 37.9819000 3.6256000 22.2279000 -7 456 0 0 0
C 36.0058000 5.5951000 23.5193000 -6 464 461 462 463
H 35.2775000 5.0564000 23.8360000 -7 460 0 0 0
H 36.6882000 5.6364000 24.1935000 -7 460 0 0 0
H 35.6898000 6.4807000 23.3289000 -7 460 0 0 0
N 36.5530000 5.0064000 22.3124000 -8 460 456 433 0
O 31.6870000 6.9839000 18.0553000 -9 447 452 0 0
O 30.5287000 5.1599000 18.6121000 -10 447 0 0 0
O 30.8258000 5.4192000 15.4681000 -9 446 448 0 0
O 32.6604000 4.2888000 14.8437000 -10 446 0 0 0
$end
$rem
basis = cc-pVDZ
METHOD = wB97XD
qm_mm_interface = janus
force_field = amber99
user_connect = true
jobtype = opt
user_connect = true
symmetry = false
symmetry_ignore = true
thresh = 14
SCF_CONVERGENCE = 8
geom_opt_MAX_CYCLES = 900
MEM_TOTAL = 100000
$end
$force_field_params
NumAtomTypes 10
AtomType -1 0.20160000 3.3996695 0.086
AtomType -2 0.13900000 2.5996425 0.015
AtomType -3 0.05880000 3.3996695 0.086
AtomType -4 -0.21640000 3.3996695 0.086
AtomType -5 0.65930000 3.3996695 0.086
AtomType -6 0.12720000 3.3996695 0.1094
AtomType -7 0.05186700 2.471353 0.0157
AtomType -8 -0.66600000 3.2499985 0.17
AtomType -9 -0.42490000 3.0000123 0.17
AtomType -10 -0.54300000 2.9599219 0.21
Bond -1 -1 922.2 1.3984
Bond -1 -8 835.8 1.3859
Bond -1 -3 722.6 1.4763
Bond -3 -4 1077.2 1.3509
Bond -4 -5 709.0 1.4825
Bond -5 -9 781.6 1.3584
Bond -5 -10 1275.4 1.2183
Bond -6 -9 617.2 1.4316
Bond -6 -8 653.2 1.4640
Bond -1 -2 691.6 1.0860
Bond -3 -2 685.0 1.0883
Bond -6 -7 661.2 1.0969
Angle -1 -1 -1 133.2 120.02
Angle -1 -8 -6 126.8 119.98
Angle -1 -1 -8 136.6 120.95
Angle -1 -1 -3 129.0 120.82
Angle -1 -3 -4 127.4 127.52
Angle -3 -4 -5 127.6 126.41
Angle -4 -5 -9 140.0 110.93
Angle -4 -5 -10 137.6 123.20
Angle -5 -4 -5 124.6 122.23
Angle -5 -9 -6 126.6 115.98
Angle -6 -8 -6 126.4 114.51
Angle -9 -5 -10 150.6 123.25
Angle -1 -1 -2 96.4 119.88
Angle -1 -3 -2 94.0 115.13
Angle -2 -3 -4 99.6 118.22
Angle -7 -6 -7 78.4 108.46
Angle -7 -6 -9 101.6 109.78
Angle -7 -6 -8 99.2 109.79
Torsion -1 -1 -1 -1 3.625 180.0 2
Torsion -1 -1 -8 -6 1.05 180.0 2
Torsion -1 -1 -1 -3 3.625 180.0 2
Torsion -8 -1 -1 -1 3.625 180.0 2
Torsion -1 -1 -3 -4 0.7 180.0 2
Torsion -1 -3 -4 -5 6.65 180.0 2
Torsion -3 -4 -5 -9 2.175 180.0 2
Torsion -3 -4 -5 -10 2.175 180.0 2
Torsion -4 -5 -9 -6 2.7 180.0 2
Torsion -5 -4 -5 -9 2.175 180.0 2
Torsion -5 -4 -5 -10 2.175 180.0 2
Torsion -6 -9 -5 -10 1.4 180.0 1
Torsion -6 -9 -5 -10 2.7 180.0 2
Torsion -8 -1 -1 -1 1.1 180.0 2
Torsion -1 -1 -1 -3 1.1 180.0 2
Torsion -5 -5 -4 -3 1.1 180.0 2
Torsion -4 -10 -5 -9 10.5 180.0 2
Torsion -1 -8 -6 -6 1.1 180.0 2
Torsion -1 -1 -1 -2 3.625 180.0 2
Torsion -1 -8 -6 -7 0.0 0.0 2
Torsion -8 -1 -1 -2 3.625 180.0 2
Torsion -2 -1 -1 -2 3.625 180.0 2
Torsion -2 -1 -1 -1 3.625 180.0 2
Torsion -1 -1 -3 -2 0.7 180.0 2
Torsion -2 -1 -1 -3 3.625 180.0 2
Torsion -2 -3 -4 -5 6.65 180.0 2
Torsion -5 -9 -6 -7 0.383 0.0 3
Torsion -6 -8 -6 -7 0.00 0.0 2
Torsion -7 -6 -8 -6 0.00 0.0 2
Torsion -1 -1 -1 -2 1.100 180.0 2
Torsion -1 -4 -3 -2 1.100 180.0 2
$end
$qm_atoms
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36
$end
$opt
FIXED
37:468 XYZ
ENDFIXED
$end
Here is the end of the output:
462 X Y Z
463 X Y Z
464 X Y Z
465 X Y Z
466 X Y Z
467 X Y Z
468 X Y Z
In the end of the .err file:
exported envs: QC QCAUX QCSCRATCH QCRUNNAME QCFILEPREF QCPROG QCPROG_S GUIFILE
/soft/softwares/qchem5.3site/qchem/bin/qchem: line 126: 16855 Segmentation fault (core dumped) ${QCPROG_S} ${inp} ${scr}
remove work dirs /home/scratch/Roy/qchem16839.0 – /home/scratch/Roy/qchem16839.0
rm -rf /home/scratch/Roy/qchem16839.0
rm -rf /home/scratch/Roy/qchem16839
Can anyone suggest the failure reason?