Gaussian 16 28-Sep-2021 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 18 18 66 66 252 (6D, 7F) 6-31G(d,p) 48 C1[X(C5H3N5O2S3)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 258.2807999999999 0 1 AuxInfo=1/0/N:11;12;13;14;15;6;7;8;9;10;4;5;1;2;3;16;17;18/rA:18nS0S0S0O0O0N0N0N0N0N0C0C0C0C0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.1824,1.4923,.4413;-.7627,1.6677,1.173;-2.9495,.6178,-.7734;4.4121,-1.2056,-1.2463;4.8776,.7788,-.4425;.4924,-.4371,-.0615;4.0943,-.1459,-.6976;-2.6591,-.1879,1.6638;-3.7399,-.8692,1.2003;-5.0869,-1.0949,-.7128;.5849,.7627,.4616;2.7316,.0303,-.3321;1.7056,-.8598,-.5158;-2.1224,.6101,.788;-4.0282,-.5721,-.0581;1.8127,-1.8326,-.9778;-5.5348,-1.8901,-.2775;-5.1276,-1.0564,-1.72; g16 Output=mol.log NProcShared=12 Mem=12Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 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5XY 5XZ 5YZ 3 S 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5XX 5YY 5ZZ 5XY 5XZ 5YZ 4 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 5 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 8 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 9 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 10 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 12 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 13 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4XX 4YY 4ZZ 4XY 4XZ 4YZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|3 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ 1.99863 1.98844 1.98728 1.98829 1.99107 1.44318 0.86358 0.98901 1.15070 0.42421 0.11676 0.17918 0.48403 0.01336 0.01161 -0.02115 0.02182 0.01252 0.01103 1.99863 1.98842 1.98623 1.98867 1.99180 1.42862 0.78743 0.98300 1.24826 0.43179 0.07454 0.22670 0.54601 0.01731 -0.00511 -0.02264 0.04334 0.00693 0.00603 1.99863 1.98824 1.98846 1.98976 1.98882 1.43095 0.95616 1.04931 1.01849 0.43297 0.25817 0.38027 0.22403 -0.00205 -0.00990 -0.00089 0.00812 0.02930 0.02041 1.99280 0.92607 1.13638 0.79999 0.89273 1.07570 0.65667 0.36008 0.54918 -0.01371 0.01316 -0.01028 0.00863 0.00126 0.01096 1.99282 0.92687 1.00204 0.94402 0.88185 1.06817 0.52915 0.48592 0.54434 -0.00441 -0.00113 -0.00962 0.01312 0.00611 0.00636 1.99224 0.80916 0.90592 0.79779 0.71360 0.99068 0.46575 0.25497 0.46837 -0.00966 -0.00111 -0.01826 0.00953 0.00656 0.00728 1.99193 0.81926 0.83457 0.81235 0.75405 0.59820 0.21618 0.06691 0.39516 0.01969 0.02673 -0.02322 0.04648 0.01384 0.03280 1.99238 0.83654 0.70962 0.72114 0.92196 0.92562 0.27924 0.38587 0.39976 -0.00046 -0.01073 -0.01070 0.01120 0.01250 0.01007 1.99231 0.82018 0.77525 0.73725 0.86711 0.96496 0.37789 0.38416 0.37943 -0.00585 -0.00953 -0.00771 0.01035 0.00924 0.00989 1.99156 0.76006 0.87201 0.88518 0.82034 0.85629 0.50053 0.51958 0.42061 -0.01007 -0.01285 -0.00830 0.00450 0.00446 0.00682 1.99202 0.72239 0.65199 0.72620 0.58820 0.54497 0.24684 0.16382 0.41307 0.00808 0.01128 -0.02404 0.02346 0.00740 0.01238 1.99178 0.71173 0.69385 0.67490 0.69811 0.48113 0.08430 0.17833 0.46887 0.01475 0.00499 -0.02267 0.01296 0.00678 0.00653 1.99179 0.72593 0.70820 0.76875 0.57011 0.41867 0.13959 0.15734 0.35036 0.00328 0.00290 -0.02477 0.01751 0.01054 0.00421 1.99192 0.71467 0.68170 0.65341 0.66773 0.52428 0.28159 0.34393 0.20756 0.00119 -0.01065 0.00765 0.00827 0.01631 0.01352 1.99184 0.73483 0.65459 0.64365 0.69890 0.34501 0.19530 0.25098 0.13907 0.00114 -0.00827 0.00621 0.01136 0.02051 0.01470 0.52826 0.29841 0.00147 0.00876 0.00265 0.50461 0.16875 0.00848 0.00682 0.01037 0.51104 0.17140 0.00537 0.00870 0.01186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S S S O O N N N N N C C C C C H H H 0.346469 0.274047 0.250769 -0.399617 -0.385624 -0.392809 0.395078 -0.184010 -0.304917 -0.610720 -0.088062 -0.006343 0.155604 -0.103083 0.300179 0.160434 0.300969 0.291635 -0.00000 5.5955 1.9366 -2.8545 6.5733 -111.5813 -97.6815 -107.3097 19.5083 -11.0130 -0.8365 -6.0571 7.8427 -1.7856 19.5083 -11.0130 -0.8365 232.5834 20.7238 -13.0494 38.2628 60.6598 -28.3013 -19.3800 12.0162 -5.0247 -4.1596 -6094.8812 -815.0567 -355.7168 553.9541 -127.9397 103.1235 -2.7789 -43.1875 -3.9152 -994.0001 -1031.4798 -194.9026 -34.5323 -15.9183 21.0692 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GECKO GMALLOCI 2021-09-28T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1810.9563739 RMSD=9.233e-09 Dipole=-2.2931129,-0.08715,-1.1925546 Quadrupole=-3.0466,3.5680348,-0.5214348,6.9019388,15.2223858,3.9133454 PG=C01 [X(C5H3N5O2S3)] 0 2.18242 1.492274 0.4413 0 -0.762648 1.667691 1.173041 0 -2.949451 0.617748 -0.773418 0 4.412092 -1.205643 -1.246344 0 4.877584 0.778754 -0.442508 0 0.492364 -0.437105 -0.061486 0 4.094281 -0.145859 -0.697569 0 -2.659098 -0.187862 1.66375 0 -3.739942 -0.869195 1.20033 0 -5.086873 -1.094851 -0.712769 0 0.584869 0.76265 0.461571 0 2.731599 0.030327 -0.332128 0 1.705559 -0.85975 -0.515765 0 -2.122373 0.610128 0.787968 0 -4.028174 -0.572115 -0.058111 0 1.81273 -1.832584 -0.977769 0 -5.534768 -1.89011 -0.277533 0 -5.127572 -1.056398 -1.719961