Here is the input for a dimer calculation, with every monomer having 101 atoms:
echo
start mol_101_dimer_b3lyp-d3_3-21g
title "mol_101_dimer_b3lyp-d3_3-21g"
geometry noautoz noautosym nocenter
C -3.5566700000000000 -0.0440900000000000 -0.0542600000000000
C -3.5811000000000002 1.3640600000000001 -0.0384800000000000
C -2.3800699999999999 2.0889300000000000 -0.0072000000000000
C -1.1579200000000001 1.4032600000000000 0.0073500000000000
C -1.1268199999999999 -0.0032800000000000 -0.0189800000000000
C -2.3319399999999999 -0.7248300000000000 -0.0485300000000000
C 0.0445800000000000 2.1247099999999999 0.0286700000000000
C 1.2788999999999999 1.4489900000000000 0.0238700000000000
C 1.3062800000000001 0.0376100000000000 0.0229900000000000
C 0.1003900000000000 -0.6832000000000000 -0.0167300000000000
C -4.7997800000000002 2.0484700000000000 -0.0466500000000000
C -6.0026400000000004 1.3211400000000000 -0.0689500000000000
C -5.9908400000000004 -0.0849200000000000 -0.0714200000000000
C -4.7628899999999996 -0.7683400000000000 -0.0688700000000000
C -7.2074199999999999 2.0198800000000001 -0.0876000000000000
C -7.2482400000000000 3.3995199999999999 -0.0336800000000000
C -6.0674500000000000 4.1067999999999998 0.0030300000000000
C -4.8281400000000003 3.4593799999999999 -0.0305400000000000
C -3.6274000000000002 4.1915800000000001 -0.0228300000000000
C -2.4112200000000001 3.4987699999999999 0.0063300000000000
C -1.2164800000000000 4.2267299999999999 0.0474900000000000
C 0.0070500000000000 3.5318800000000001 0.0392800000000000
C 1.2168900000000000 4.2274599999999998 0.0045600000000000
C 2.4430499999999999 3.5933299999999999 -0.0150800000000000
C 2.4646300000000001 2.2090900000000002 -0.0123900000000000
C 2.5192299999999999 -0.6652800000000000 0.0743500000000000
C 2.6086499999999999 -2.0540500000000002 -0.0256600000000000
C 1.3894599999999999 -2.7323300000000001 -0.1147900000000000
C 0.1376200000000000 -2.0890700000000000 -0.0556600000000000
C -1.0770700000000000 -2.8149799999999998 -0.0549800000000000
C -2.3025000000000002 -2.1305999999999998 -0.0614900000000000
C -3.5056500000000002 -2.8570099999999998 -0.0712500000000000
C -4.7394299999999996 -2.1786300000000001 -0.0727200000000000
C -7.1863500000000000 -0.8274700000000000 -0.0622600000000000
C -7.1690399999999999 -2.2024499999999998 -0.0629500000000000
C -5.9663500000000003 -2.8706299999999998 -0.0696100000000000
C -3.4504600000000001 -4.2600100000000003 -0.0789700000000000
C -2.2594599999999998 -4.9836700000000000 -0.0475000000000000
C -1.0894699999999999 -4.2216600000000000 -0.0161000000000000
C -3.6254000000000000 5.6014600000000003 -0.0609700000000000
C -2.4609100000000002 6.3654999999999999 0.0209500000000000
C -1.2767200000000001 5.6357299999999997 0.1035300000000000
H -8.1436600000000006 1.5070200000000000 -0.1472800000000000
C -8.5137499999999999 4.1678300000000004 -0.0142600000000000
H -6.1792699999999998 5.1787900000000002 0.0727900000000000
H -4.5452899999999996 6.1307700000000001 -0.1856600000000000
C -2.4762800000000000 7.7962199999999999 0.0224800000000000
H -0.3844200000000000 6.2009400000000001 0.2482100000000000
H 1.2318700000000000 5.2911099999999998 -0.0456100000000000
C 3.7311999999999999 4.3566500000000001 -0.0509400000000000
H 3.4476300000000002 1.7669600000000001 -0.0695100000000000
H 3.4276900000000001 -0.1254000000000000 0.2290000000000000
C 3.8671300000000000 -2.7284099999999998 -0.0343500000000000
H 1.4361299999999999 -3.7898399999999999 -0.2684000000000000
H -0.1672900000000000 -4.7483000000000004 0.0732900000000000
C -2.2401599999999999 -6.4119000000000002 -0.0437500000000000
H -4.3615199999999996 -4.8111199999999998 -0.1068900000000000
H -6.0586599999999997 -3.9454199999999999 -0.0646100000000000
H -8.1043400000000005 -2.7573300000000001 -0.0543300000000000
H -8.1755099999999992 -0.3957300000000000 -0.0442600000000000
C -1.2891300000000001 8.5627899999999997 -0.0203400000000000
C -1.3059799999999999 9.9570100000000004 -0.0139500000000000
C -2.5089000000000001 10.6453500000000005 0.0254300000000000
C -3.6952600000000002 9.9279499999999992 0.0624800000000000
C -3.6799100000000000 8.5333600000000001 0.0650300000000000
H -4.6513499999999999 8.0614799999999995 0.1203600000000000
H -4.6436200000000003 10.4588699999999992 0.0952200000000000
H -2.5215500000000000 11.7330500000000004 0.0267600000000000
H -0.3700200000000000 10.5101700000000005 -0.0457600000000000
H -0.3050500000000000 8.1181999999999999 -0.0799900000000000
C -1.0342700000000000 -7.1466599999999998 -0.0483500000000000
C -1.0177799999999999 -8.5397499999999997 -0.0476600000000000
C -2.2042400000000000 -9.2572799999999997 -0.0477800000000000
C -3.4083999999999999 -8.5707699999999996 -0.0476000000000000
C -3.4269900000000000 -7.1783999999999999 -0.0443800000000000
H -4.4142999999999999 -6.7392300000000001 -0.0398100000000000
H -4.3455100000000000 -9.1219500000000000 -0.0495000000000000
H -2.1909500000000000 -10.3441600000000005 -0.0496500000000000
H -0.0597100000000000 -6.6790500000000002 -0.0606500000000000
H -0.0676900000000000 -9.0679900000000000 -0.0502200000000000
C 5.0935400000000000 -2.0277900000000000 -0.0845500000000000
C 6.3224000000000000 -2.6845500000000002 -0.0835100000000000
C 6.3783500000000002 -4.0694100000000004 -0.0442200000000000
C 5.1949100000000001 -4.7920900000000000 -0.0024700000000000
C 3.9644599999999999 -4.1363000000000003 0.0066500000000000
H 5.1509700000000000 -0.9496100000000000 -0.1481500000000000
H 7.2439200000000001 -2.1080299999999998 -0.1199400000000000
H 7.3378500000000004 -4.5812999999999997 -0.0470600000000000
H 5.2293200000000004 -5.8783200000000004 0.0297100000000000
H 3.0961900000000000 -4.7784700000000004 0.0682000000000000
C -9.6997999999999998 3.5776300000000001 -0.0012200000000000
C 3.7742499999999999 5.6877800000000001 -0.0502600000000000
H -8.4331399999999999 5.2523099999999996 -0.0065700000000000
H -9.8440799999999999 2.5029499999999998 0.0051500000000000
C -10.9611400000000003 4.3744300000000003 0.0128000000000000
H 4.6556600000000001 3.7849599999999999 -0.0719700000000000
H 2.8982000000000001 6.3256800000000002 -0.0246500000000000
H 4.7226800000000004 6.2124800000000002 -0.0738000000000000
H -10.7356099999999994 5.4428200000000002 0.0149600000000000
H -11.5326100000000000 4.1289199999999999 0.9082700000000000
H -11.5453600000000005 4.1359500000000002 -0.8763900000000000
C -3.5566700000000000 -0.0440900000000000 3.6457400000000000
C -3.5811000000000002 1.3640600000000001 3.6615200000000003
C -2.3800699999999999 2.0889300000000000 3.6928000000000001
C -1.1579200000000001 1.4032600000000000 3.7073500000000004
C -1.1268199999999999 -0.0032799999999999 3.6810200000000002
C -2.3319399999999999 -0.7248300000000000 3.6514700000000002
C 0.0445799999999998 2.1247099999999999 3.7286700000000002
C 1.2789000000000001 1.4489900000000000 3.7238700000000002
C 1.3062800000000001 0.0376100000000000 3.7229900000000002
C 0.1003900000000000 -0.6832000000000001 3.6832700000000003
C -4.7997800000000002 2.0484700000000000 3.6533500000000001
C -6.0026400000000004 1.3211400000000000 3.6310500000000001
C -5.9908400000000004 -0.0849200000000000 3.6285800000000004
C -4.7628899999999996 -0.7683400000000001 3.6311300000000002
C -7.2074199999999999 2.0198800000000001 3.6124000000000001
C -7.2482400000000000 3.3995199999999999 3.6663200000000002
C -6.0674500000000000 4.1067999999999998 3.7030300000000000
C -4.8281400000000003 3.4593799999999999 3.6694600000000004
C -3.6274000000000002 4.1915800000000001 3.6771700000000003
C -2.4112200000000001 3.4987699999999999 3.7063300000000003
C -1.2164800000000000 4.2267299999999999 3.7474900000000000
C 0.0070500000000000 3.5318800000000001 3.7392800000000004
C 1.2168900000000002 4.2274599999999998 3.7045600000000003
C 2.4430500000000004 3.5933299999999999 3.6849200000000000
C 2.4646300000000005 2.2090900000000002 3.6876100000000003
C 2.5192299999999994 -0.6652800000000000 3.7743500000000001
C 2.6086499999999999 -2.0540500000000002 3.6743400000000004
C 1.3894599999999997 -2.7323300000000001 3.5852100000000000
C 0.1376200000000001 -2.0890700000000000 3.6443400000000001
C -1.0770700000000000 -2.8149799999999998 3.6450200000000001
C -2.3025000000000002 -2.1305999999999998 3.6385100000000001
C -3.5056500000000002 -2.8570099999999998 3.6287500000000001
C -4.7394299999999996 -2.1786300000000001 3.6272800000000003
C -7.1863500000000000 -0.8274700000000000 3.6377400000000000
C -7.1690399999999999 -2.2024499999999998 3.6370500000000003
C -5.9663500000000003 -2.8706299999999998 3.6303900000000002
C -3.4504600000000001 -4.2600100000000003 3.6210300000000002
C -2.2594599999999998 -4.9836700000000000 3.6525000000000003
C -1.0894699999999999 -4.2216600000000000 3.6839000000000004
C -3.6254000000000000 5.6014600000000003 3.6390300000000000
C -2.4609100000000002 6.3654999999999999 3.7209500000000002
C -1.2767200000000001 5.6357299999999997 3.8035300000000003
H -8.1436600000000006 1.5070200000000000 3.5527200000000003
C -8.5137499999999999 4.1678300000000004 3.6857400000000000
H -6.1792699999999998 5.1787900000000002 3.7727900000000001
H -4.5452899999999996 6.1307700000000001 3.5143400000000002
C -2.4762800000000000 7.7962199999999999 3.7224800000000000
H -0.3844200000000000 6.2009400000000001 3.9482100000000000
H 1.2318699999999998 5.2911099999999998 3.6543900000000002
C 3.7312000000000003 4.3566500000000001 3.6490600000000000
H 3.4476300000000002 1.7669600000000001 3.6304900000000000
H 3.4276900000000001 -0.1254000000000001 3.9290000000000003
C 3.8671300000000004 -2.7284099999999998 3.6656500000000003
H 1.4361299999999999 -3.7898399999999999 3.4316000000000000
H -0.1672899999999999 -4.7483000000000004 3.7732900000000003
C -2.2401599999999999 -6.4119000000000002 3.6562500000000000
H -4.3615199999999996 -4.8111199999999998 3.5931100000000002
H -6.0586599999999997 -3.9454200000000004 3.6353900000000001
H -8.1043400000000005 -2.7573300000000001 3.6456700000000000
H -8.1755099999999992 -0.3957300000000000 3.6557400000000002
C -1.2891300000000001 8.5627899999999997 3.6796600000000002
C -1.3059799999999999 9.9570100000000004 3.6860500000000003
C -2.5089000000000001 10.6453500000000005 3.7254300000000002
C -3.6952600000000002 9.9279499999999992 3.7624800000000000
C -3.6799100000000000 8.5333600000000001 3.7650300000000003
H -4.6513499999999999 8.0614799999999995 3.8203600000000000
H -4.6436200000000003 10.4588699999999992 3.7952200000000000
H -2.5215500000000000 11.7330500000000004 3.7267600000000001
H -0.3700200000000000 10.5101700000000005 3.6542400000000002
H -0.3050500000000000 8.1181999999999999 3.6200100000000002
C -1.0342700000000000 -7.1466599999999998 3.6516500000000001
C -1.0177799999999999 -8.5397499999999997 3.6523400000000001
C -2.2042400000000000 -9.2572799999999997 3.6522200000000002
C -3.4083999999999999 -8.5707699999999996 3.6524000000000001
C -3.4269900000000000 -7.1783999999999999 3.6556200000000003
H -4.4142999999999999 -6.7392300000000001 3.6601900000000001
H -4.3455100000000000 -9.1219500000000000 3.6505000000000001
H -2.1909500000000000 -10.3441600000000005 3.6503500000000000
H -0.0597099999999999 -6.6790500000000002 3.6393500000000003
H -0.0676899999999998 -9.0679900000000000 3.6497800000000002
C 5.0935400000000000 -2.0277900000000000 3.6154500000000001
C 6.3224000000000009 -2.6845500000000002 3.6164900000000002
C 6.3783500000000002 -4.0694100000000004 3.6557800000000000
C 5.1949100000000001 -4.7920900000000000 3.6975300000000000
C 3.9644599999999999 -4.1363000000000003 3.7066500000000002
H 5.1509700000000000 -0.9496100000000000 3.5518500000000000
H 7.2439200000000001 -2.1080299999999998 3.5800600000000000
H 7.3378500000000004 -4.5812999999999997 3.6529400000000001
H 5.2293200000000004 -5.8783200000000004 3.7297100000000003
H 3.0961900000000000 -4.7784700000000004 3.7682000000000002
C -9.6997999999999998 3.5776300000000001 3.6987800000000002
C 3.7742499999999994 5.6877800000000001 3.6497400000000000
H -8.4331399999999999 5.2523099999999996 3.6934300000000002
H -9.8440799999999999 2.5029499999999998 3.7051500000000002
C -10.9611400000000003 4.3744300000000003 3.7128000000000001
H 4.6556600000000001 3.7849599999999999 3.6280300000000003
H 2.8982000000000001 6.3256800000000002 3.6753500000000003
H 4.7226800000000004 6.2124800000000002 3.6262000000000003
H -10.7356099999999977 5.4428200000000002 3.7149600000000000
H -11.5326099999999983 4.1289199999999999 4.6082700000000001
H -11.5453599999999987 4.1359500000000002 2.8236100000000004
end
driver
clear
default
maxiter 500
xyz mol_101_dimer_b3lyp-d3_3-21g
end
basis
H library "3-21g"
C library "3-21g"
bqH library H "3-21g"
bqC library C "3-21g"
end
dft
vectors input atomic output mol_101_dimer_b3lyp-d3_3-21g.movecs
direct
convergence energy 1e-6
convergence density 1e-5
convergence gradient 5e-4
convergence diis 3
maxiter 500
grid medium
xc b3lyp
disp vdw 3
mult 1
end
bsse
mon lowerMol 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 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 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101
mon upperMol 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202
end
task dft optimize
Thanks in advance!
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