Gaussian 09 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP SP #WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymmPop=(Regular,Orbitals=20,NBO,SaveNBOs) 140.898 0 1 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4583,.3305,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9514,-1.0788;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8957,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.5032,-3.2298,.2396;-3.9188,-3.8801,-.6186;-2.4205,-2.9781,2.6298;-2.0699,-3.4684,3.6133; g09 Output=MeQHBCN2-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBCN2-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,38=1/1 2/12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,40=1,73=1,87=20/1,7 99/5=1,9=1/99 MeQHBCN2-H2 NBO NBO (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 7 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 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-0.01784 0.32170 0.64037 -0.70292 1.08424 1.71082 0.01520 -0.00961 0.02561 0.04163 0.04351 -0.04261 0.02150 0.26335 -0.12512 -0.09726 -0.00869 -0.01532 0.06227 -0.00621 -0.02719 0.00233 0.21353 -0.41606 -0.09932 0.56001 -0.08856 -0.02978 0.05910 -0.02309 -0.00374 -0.00901 -0.19927 0.00923 -0.32727 -0.62017 -0.00937 -0.00878 0.01438 -0.01264 -0.01858 0.00106 -0.00128 0.00681 -0.00046 0.00208 0.01363 -0.00441 0.01036 0.01978 0.00592 -0.00295 0.00185 -0.00551 0.00127 0.00151 0.00278 -0.01027 0.01702 0.00480 -0.00711 -0.00269 -0.00038 -0.00207 -0.00304 -0.00454 0.00704 -0.00766 0.01248 0.00760 -0.00230 0.00072 0.00032 -0.00103 0.00016 0.00006 -0.00705 -0.00315 0.00508 -0.01109 -0.01129 0.00112 -0.00116 -0.00003 -0.00189 -0.00242 0.00068 0.00991 0.00759 -0.00184 0.00188 0.00044 -0.00205 -0.00236 -0.00285 -0.00765 0.00114 0.01591 0.01213 -0.00290 0.00285 0.00083 -0.00329 -0.00400 -0.00454 -0.01241 0.11122 -0.03076 0.02521 0.14652 0.03728 -0.01433 0.00974 -0.02670 0.00169 0.00100 -0.00032 -0.05167 0.16915 -0.00088 -0.05122 -0.00327 -0.00269 0.00418 -0.00978 -0.00332 -0.04195 -0.09007 0.00767 -0.02907 -0.07637 0.00136 -0.00181 0.00286 -0.00913 -0.00011 -0.00408 -0.04431 -0.03276 0.00740 -0.00534 -0.00432 0.00805 0.01501 0.00986 0.03436 0.16671 -0.04402 0.03922 0.21978 0.05529 -0.01985 0.01404 -0.03916 0.00355 0.00066 -0.00088 -0.07887 0.25184 -0.00049 -0.07702 -0.00516 -0.00317 0.00515 -0.01355 -0.00468 -0.06234 -0.13039 0.01569 -0.04460 -0.11267 0.00320 -0.00307 0.00516 -0.01472 0.00096 0.00507 -0.08654 -0.08514 0.02383 -0.04601 0.02403 0.07031 -0.01130 0.12872 0.19043 0.12856 -0.03146 0.03512 0.16976 0.05105 -0.03421 0.01283 -0.05285 -0.01607 -0.01233 0.00087 -0.06781 0.19105 -0.00007 -0.06728 -0.00630 0.00170 0.00380 -0.00622 0.01554 -0.05217 -0.09255 0.02442 -0.03866 -0.08050 0.00038 -0.02246 0.01751 -0.04616 -0.05214 0.00264 -0.04629 -0.03604 0.01252 -0.03096 -0.05041 0.01539 0.08457 0.06749 0.26724 -0.00043 0.00104 -0.00372 0.00135 -0.00462 0.00405 -0.00330 -0.08535 0.03441 -0.01873 0.00868 -0.00059 -0.00766 0.00312 -0.00163 0.00196 -0.03790 0.06493 0.04563 -0.08161 0.01584 0.00446 -0.01221 0.00062 -0.00294 0.00555 0.03008 -0.01127 0.01078 0.05746 0.00900 0.01241 -0.00801 0.00773 0.01126 -0.00068 0.00039 0.00117 0.00109 0.00067 -0.01233 0.00621 -0.00448 -0.01601 -0.00096 0.00015 -0.00005 -0.00110 0.00103 -0.00040 -0.00248 0.00249 -0.01871 -0.00196 0.00142 0.00038 -0.00078 0.00000 -0.00086 -0.00249 -0.00478 0.00461 -0.01136 -0.00616 0.00153 0.00062 -0.00037 -0.00048 0.00004 -0.00094 0.00726 0.00101 -0.00509 0.00868 0.00374 -0.00002 -0.00015 0.00015 -0.00032 -0.00066 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.18633 0.21445 0.23850 0.74214 0.46547 0.51982 0.56221 0.50252 0.17087 0.26994 0.34880 0.13240 0.00544 0.00668 -0.00451 0.01203 0.00907 0.00446 0.01342 0.01697 1.10437 0.88464 0.21271 0.20357 0.22621 0.75713 0.49727 0.49539 0.50337 0.49161 0.18310 0.28760 0.17564 0.23239 0.03737 -0.02336 0.04535 0.01588 0.02295 0.01488 0.01016 0.00759 0.26647 0.47449 -0.00473 -0.05932 0.00468 0.00636 0.01520 1.10464 0.88452 0.23035 0.18924 0.19910 0.77569 0.53149 0.46222 0.46699 0.50349 0.21853 0.30816 0.10831 0.20403 -0.00753 -0.05134 -0.02816 0.02536 0.01641 0.01386 0.01188 0.01096 1.09540 0.89598 0.26773 0.26997 0.24992 0.87434 0.61460 0.61920 0.57970 0.59681 0.37050 0.43925 0.25390 -0.24066 -0.07255 -0.05312 -0.08391 0.01272 0.01565 0.01377 0.00721 0.00657 1.09590 0.89543 0.22718 0.22638 0.28308 0.93383 0.53557 0.53145 0.63603 0.81864 0.21902 0.30730 0.24528 -0.11622 0.06050 0.02147 0.05174 0.01425 0.01398 0.01216 0.01142 0.00839 1.09534 0.89589 0.25539 0.27204 0.26900 0.86766 0.59384 0.62527 0.61375 0.61331 0.32426 0.43914 0.31605 -0.20864 0.08344 0.01811 0.02267 0.00937 0.01255 0.00986 0.00721 0.00760 1.13166 0.85527 0.17221 0.17304 0.16007 0.60503 0.41453 0.41454 0.39206 -0.02580 0.07994 0.10978 0.03672 -0.01898 0.02660 0.05039 -0.01509 0.02133 0.02515 0.02885 0.01525 0.02490 0.26024 0.37357 -0.08347 -0.00677 0.01176 0.01284 0.01388 0.26946 0.47033 0.02479 -0.00571 0.00791 0.00528 0.00902 0.26885 0.46716 0.01653 0.00404 0.00529 0.00428 0.01266 0.26959 0.46964 0.01486 -0.00952 0.00355 0.01301 0.00557 0.25770 0.52166 0.17929 -0.08400 0.00513 0.00535 0.00223 1.10485 0.88366 0.18561 0.20945 0.23478 0.80049 0.42023 0.43923 0.45665 0.54006 0.29201 0.22343 0.19803 0.00806 0.06105 0.01181 0.01693 0.01744 0.01223 0.01087 0.00952 0.00819 1.09594 0.89505 0.22694 0.24657 0.26865 0.93153 0.50646 0.53632 0.56945 0.91695 0.37335 0.35503 0.34895 0.05756 -0.01007 -0.00576 -0.00227 0.00926 0.00673 0.00807 0.00492 0.00468 1.10483 0.88368 0.17997 0.19212 0.25850 0.80044 0.41719 0.42652 0.47363 0.50659 0.27754 0.25176 0.17208 -0.00117 0.02196 0.02390 0.04973 0.01822 0.01448 0.01328 0.00539 0.00599 1.09594 0.89505 0.22060 0.23059 0.29111 0.93138 0.49724 0.51188 0.60498 0.91767 0.37543 0.36720 0.33589 0.05944 -0.00092 -0.00463 -0.00376 0.01059 0.00839 0.00886 0.00296 0.00282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H C N C N -0.406263 -0.385814 0.296840 -0.178205 0.267028 -0.032784 -0.143096 0.322563 0.417940 0.218919 0.221188 0.233309 0.112640 -0.144579 -0.344320 -0.096641 -0.358725 0.00000 alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.420653 -0.419229 -0.405936 -0.398307 -0.374704 -0.009880 0.028418 0.042635 0.051704 0.054302 1.417280 1.479052 1.532500 1.502104 1.319181 2.039618 0.170836 0.884625 0.266294 0.233028 4.908437073015D+02 9.2636 9.6516 -4.2558 14.0385 -88.2042 -103.6392 -85.6200 -29.8624 10.3563 19.3773 4.2836 -11.1514 6.8678 -29.8624 10.3563 19.3773 411.3227 529.2236 -222.4256 228.7892 235.3090 -51.1451 146.1873 209.7854 -108.2630 -26.9180 -2433.0018 -2799.1582 -1380.6589 -1379.1005 256.6195 -1478.5966 589.9409 490.8697 737.0042 -1159.8889 -602.8665 -858.5812 119.7695 168.0897 -494.3333 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBCN2-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-492.6913334 RMSD=7.904e-09 Dipole=3.6445807,3.7972141,-1.6743774 Quadrupole=3.1847469,-8.2907775,5.1060306,-22.2019439,7.6996799,14.4065364 PG=C01 [X(C5H6B1N5)] 0 1.458331 0.330445 0.038895 0 -0.532986 -0.801432 1.104405 0 -0.291222 -0.49671 2.108143 0 -1.576784 -1.553207 0.614176 0 0.239795 -0.472068 0.04089 0 -0.223188 -0.951348 -1.078745 0 -1.305766 -1.593291 -0.713619 0 -2.865777 -2.23996 1.301987 0 -1.843543 -2.083211 -1.420259 0 2.145603 -0.073196 0.779911 0 1.895648 0.268058 -0.953984 0 1.207275 1.362942 0.276571 0 -3.669129 -1.379959 1.573119 0 -3.503252 -3.229784 0.239564 0 -3.918799 -3.88011 -0.618614 0 -2.420487 -2.978068 2.629799 0 -2.069865 -3.468407 3.613308 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBCN2-H2 NBO ESP AM64L-G09RevD.01 11-May-2021 Gaussian 09 24-Apr-2013 AM64L-G09RevD.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Opt=(MaxStep=4,ModRedundant) Pop=(Regular,Orbitals=20,CHelpG) 140.898 0 1 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4583,.3305,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9514,-1.0788;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8957,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.5032,-3.2298,.2396;-3.9188,-3.8801,-.6186;-2.4205,-2.9781,2.6298;-2.0699,-3.4684,3.6133; NProcShared=4 Mem=14GB Chk=MeQHBCN2-H2_NBO_ESP.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,14=-1,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/15=8,20=3,28=1,87=20/1,2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,8=4,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,87=20/1,2 99/9=1/99 MeQHBCN2-H2 NBO ESP The following ModRedundant input section has been read: X * F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.5858 1.5831 1.1542 1.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.813 107.8036 109.1898 110.2842 110.4068 110.2832 131.0669 122.3338 106.596 102.3183 133.3151 124.3534 127.6583 119.8617 112.4774 103.5508 115.0572 126.2044 118.7207 108.8959 107.5205 109.3358 109.1161 109.3187 112.5798 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 8 8 8 8 14 16 14 16 15 17 15 17 9 3 9 3 -1 -1 -2 -2 174.2565 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.4189 181.6467 178.8486 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.084 -0.1403 178.2982 178.6953 -2.8662 74.2703 -167.6281 -45.1149 -104.166 13.9355 136.4487 -179.4607 -0.0011 0.0921 -178.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 4.00e-02 1.00e-07 1.00e-06 102 102 Berny optimization. local minimum Step number 9 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00186 0.01299 0.01696 0.02181 0.02407 0.04465 0.04876 0.04938 0.04970 0.05206 0.06059 0.07694 0.07750 0.07829 0.08476 0.14265 0.15837 0.16001 0.16070 0.16112 0.16639 0.21957 0.22873 0.23564 0.24070 0.24307 0.24558 0.24898 0.24969 0.25130 0.26028 0.34966 0.34995 0.35220 0.36437 0.37473 0.45244 0.46336 0.47251 0.53589 0.61514 0.63773 1.31702 1.32127 -2.92872467e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75714 2.05649 2.05364 2.05781 2.03438 2.60127 2.56097 2.56195 3.05117 2.46241 2.47641 1.91661 2.28221 2.99720 2.99217 2.18102 2.17989 1.89888 1.88150 1.90753 1.92362 1.92666 1.92483 2.28627 2.13636 1.86048 1.78591 2.32600 2.17113 2.22918 2.09094 1.96300 1.80735 2.00803 2.20266 2.07216 1.90245 1.87629 1.90696 1.90513 1.90790 1.96411 3.04138 3.09602 3.16994 3.12224 0.86973 -2.28530 2.95568 -0.19934 -1.23519 1.89297 -3.12677 0.03333 0.00152 -3.12157 -0.02521 3.12900 3.12827 -0.00070 -0.00200 3.11140 3.12327 -0.04653 1.29180 -2.92846 -0.79210 -1.82788 0.23505 2.37140 -3.13058 -0.00049 0.00160 -3.11405 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00003 0.00007 0.00028 0.00039 0.00026 0.00037 0.00026 0.00036 0.00005 0.00008 -0.00001 0.00002 0.00002 -0.00008 0.00008 -0.00002 0.00004 -0.00003 0.00001 -0.00005 -0.00013 -0.00016 -0.00012 -0.00010 -0.00013 -0.00009 -0.00005 0.00004 -0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00001 -0.00005 0.00006 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00006 0.00000 0.00000 0.00004 -0.00001 -0.00002 -0.00004 -0.00003 -0.00011 -0.00012 -0.00011 -0.00012 -0.00009 -0.00010 0.00005 -0.00001 0.00001 -0.00005 -0.00006 -0.00004 -0.00002 0.00000 -0.00001 0.00005 0.00004 0.00010 0.00024 0.00026 0.00028 0.00018 0.00019 0.00021 0.00001 0.00000 0.00001 -0.00005 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00006 0.00006 0.00000 -0.00001 -0.00005 0.00006 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00004 -0.00007 -0.00004 0.00000 0.00006 0.00000 -0.00004 -0.00007 0.00004 0.00018 0.00027 0.00015 0.00025 0.00017 0.00026 0.00010 0.00007 0.00000 -0.00003 -0.00003 -0.00012 0.00006 -0.00003 0.00002 0.00002 0.00005 0.00005 0.00012 0.00010 0.00016 0.00008 0.00006 0.00012 -0.00004 0.00004 -0.00004 -0.00004 2.75711 2.05650 2.05364 2.05781 2.03438 2.60126 2.56097 2.56195 3.05117 2.46241 2.47641 1.91661 2.28222 2.99719 2.99218 2.18101 2.17989 1.89889 1.88151 1.90755 1.92360 1.92665 1.92483 2.28621 2.13643 1.86048 1.78590 2.32595 2.17119 2.22920 2.09090 1.96301 1.80733 2.00805 2.20268 2.07212 1.90246 1.87633 1.90689 1.90509 1.90789 1.96418 3.04139 3.09598 3.16987 3.12228 0.86990 -2.28503 2.95584 -0.19910 -1.23502 1.89323 -3.12667 0.03339 0.00152 -3.12160 -0.02524 3.12888 3.12833 -0.00073 -0.00197 3.11142 3.12332 -0.04648 1.29192 -2.92836 -0.79194 -1.82780 0.23511 2.37152 -3.13062 -0.00045 0.00156 -3.11408 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.000576 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.498671e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.459 1.0882 1.0867 1.0889 1.0765 1.3765 1.3552 1.3557 1.6146 1.3031 1.3105 1.0142 1.2077 1.5861 1.5834 1.1541 1.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.7979 107.8023 109.2934 110.2152 110.3893 110.2846 130.9936 122.4046 106.5974 102.3251 133.2699 124.3965 127.7227 119.8018 112.4717 103.5538 115.0519 126.2032 118.7259 109.0022 107.5035 109.2609 109.156 109.3143 112.5355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 8 8 8 14 16 14 15 17 15 9 3 9 -1 -1 -2 174.2585 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.389 181.6241 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 49.8316 -130.9381 169.3482 -11.4215 -70.7712 108.4591 -179.1509 1.9095 0.0869 -178.8526 -1.4445 179.2783 179.2368 -0.0403 -0.1143 178.2699 178.9499 -2.6658 74.0148 -167.7882 -45.3841 -104.7297 13.4673 135.8714 -179.369 -0.0278 0.0914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 7 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4583,.3304,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9513,-1.0787;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8956,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.5033,-3.2298,.2396;-3.9188,-3.8801,-.6186;-2.4205,-2.9781,2.6298;-2.0699,-3.4684,3.6133; 0.000000 2.526223 0.000000 2.833180 1.076474 0.000000 3.618151 1.376592 2.236245 0.000000 1.459062 1.355262 2.134507 2.190315 0.000000 2.391572 2.210112 3.219873 2.249542 1.302937 0.000000 3.450691 2.128248 3.192825 1.355764 2.053091 1.310490 0.000000 5.186549 2.747784 3.212031 1.614378 3.789510 3.783078 2.629540 0.000000 4.342492 3.120007 4.168490 2.119196 3.011816 2.005816 1.014182 2.912071 0.000000 1.088289 2.794721 2.807433 4.009248 2.082632 3.136387 4.056263 5.484648 4.979377 0.000000 1.086714 3.358428 3.839778 4.223022 2.068673 2.447853 3.710990 5.835300 4.441557 1.784748 0.000000 1.088838 2.897988 3.009727 4.045848 2.087780 3.039580 4.004393 5.533727 4.905374 1.787821 1.785187 0.000000 5.618734 3.223318 3.532228 2.308137 4.295542 4.369279 3.295477 1.207679 3.575981 6.012314 6.330004 5.743158 0.000000 6.110058 3.932852 4.612854 2.581186 4.653479 4.205714 2.900967 1.585834 2.612332 6.493503 6.542750 6.579025 2.286424 0.000000 6.861095 4.889865 5.660558 3.524100 5.416973 4.737817 3.473688 2.736358 2.859750 7.295577 7.150354 7.386988 3.334184 1.154155 0.000000 5.718765 3.259943 3.311047 2.608601 4.478793 4.763299 3.786642 1.583089 4.187673 5.719226 6.481501 6.127210 2.286839 2.636089 3.689283 0.000000 6.297291 3.971064 3.776252 3.592480 5.203340 5.635704 4.777259 2.735829 5.225590 6.109482 7.109615 6.724239 3.328908 3.673376 4.636509 1.153542 0.000000 1.8578685 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0.00716 -0.00561 0.01206 0.00932 0.00419 0.01359 0.01682 1.10437 0.88464 0.21270 0.20352 0.22625 0.75718 0.49714 0.49534 0.50346 0.49089 0.18301 0.28767 0.17593 0.21405 0.04475 -0.02679 0.04536 0.01590 0.02296 0.01483 0.01017 0.00761 0.26645 0.47438 -0.00447 -0.05988 0.00466 0.00636 0.01522 1.10464 0.88452 0.23038 0.18924 0.19911 0.77566 0.53156 0.46221 0.46698 0.50349 0.21916 0.30813 0.10838 0.20940 0.00025 -0.05188 -0.02653 0.02534 0.01643 0.01387 0.01186 0.01096 1.09540 0.89598 0.26774 0.26995 0.24990 0.87434 0.61459 0.61922 0.57969 0.59684 0.37035 0.43939 0.25411 -0.23843 -0.07374 -0.05290 -0.08354 0.01273 0.01566 0.01375 0.00722 0.00656 1.09590 0.89543 0.22720 0.22644 0.28303 0.93379 0.53560 0.53156 0.63594 0.81881 0.21862 0.30765 0.24518 -0.11514 0.06015 0.02009 0.05228 0.01425 0.01398 0.01215 0.01142 0.00839 1.09534 0.89589 0.25534 0.27203 0.26903 0.86770 0.59374 0.62526 0.61380 0.61325 0.32396 0.43924 0.31602 -0.20759 0.08173 0.01662 0.02245 0.00937 0.01255 0.00985 0.00722 0.00761 1.13167 0.85527 0.17215 0.17292 0.16010 0.60505 0.41442 0.41433 0.39213 -0.02523 0.08001 0.10958 0.03691 -0.01820 0.02650 0.05029 -0.01464 0.02112 0.02527 0.02892 0.01521 0.02493 0.26022 0.37360 -0.08311 -0.00664 0.01176 0.01285 0.01388 0.26946 0.47063 0.02604 -0.00545 0.00776 0.00515 0.00932 0.26890 0.46720 0.01675 0.00380 0.00547 0.00430 0.01246 0.26958 0.46949 0.01371 -0.00975 0.00356 0.01312 0.00545 0.25770 0.52175 0.17960 -0.08409 0.00513 0.00533 0.00225 1.10485 0.88366 0.18580 0.20899 0.23502 0.80048 0.42036 0.43892 0.45681 0.54019 0.29172 0.22435 0.19751 0.00809 0.06135 0.01187 0.01663 0.01744 0.01226 0.01092 0.00949 0.00813 1.09594 0.89505 0.22711 0.24617 0.26890 0.93152 0.50671 0.53570 0.56983 0.91696 0.37322 0.35536 0.34878 0.05766 -0.01018 -0.00573 -0.00225 0.00928 0.00676 0.00807 0.00490 0.00466 1.10483 0.88368 0.18032 0.19268 0.25755 0.80044 0.41744 0.42693 0.47292 0.50653 0.27674 0.25074 0.17383 -0.00142 0.02167 0.02369 0.04955 0.01828 0.01431 0.01312 0.00554 0.00611 1.09594 0.89505 0.22093 0.23108 0.29029 0.93138 0.49775 0.51263 0.60373 0.91767 0.37527 0.36685 0.33643 0.05944 -0.00085 -0.00454 -0.00375 0.01054 0.00833 0.00882 0.00304 0.00290 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H C N C N -0.405738 -0.370936 0.297276 -0.193156 0.265213 -0.032713 -0.140415 0.321316 0.417444 0.217086 0.221114 0.234840 0.112322 -0.144860 -0.344395 -0.095485 -0.358910 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.420695 -0.419230 -0.405920 -0.398238 -0.374798 -0.009971 0.028435 0.042656 0.051751 0.054283 1.417181 1.479081 1.532645 1.502278 1.319513 2.038755 0.170689 0.885909 0.268936 0.230024 4.908427311201D+02 9.2493 9.6645 -4.2346 14.0316 -88.2032 -103.7086 -85.4906 -29.8113 10.2093 19.4192 4.2643 -11.2412 6.9769 -29.8113 10.2093 19.4192 411.6057 529.5353 -221.2682 228.4745 235.2238 -50.5582 145.6281 209.6670 -108.8369 -26.5689 -2435.9010 -2800.5610 -1373.0685 -1378.9947 252.9371 -1476.3792 594.0198 486.2171 735.9884 -1159.0679 -600.6541 -859.4751 118.5701 167.2967 -492.8972 0 -492.6913414 5.624E-9 6.288E-6 3.1703933,-8.3575364,5.1871432,-22.1639698,7.5903759,14.4377215 C01 [X(C5H6B1N5)] 3.6389717 3.8023044 -1.6660365 -0.000013535 0.000002473 -0.000005186 0.000001505 0.000007548 -0.000005346 -0.000009726 0.000000569 0.000002263 -0.000002240 -0.000005052 -0.000004572 -0.000005683 0.000006029 0.000010416 0.000008076 -0.000009796 -0.000011881 0.000010994 0.000001343 0.000009939 -0.000000710 -0.000007738 -0.000003126 0.000007272 -0.000003177 -0.000001085 -0.000003515 0.000008775 0.000002839 -0.000000584 0.000003877 0.000001517 -0.000006067 0.000005734 -0.000001523 -0.000003205 -0.000007405 -0.000005342 -0.000000504 -0.000001272 -0.000001170 0.000011957 -0.000012556 0.000002070 0.000004094 0.000006501 0.000006667 0.000001871 0.000004145 0.000003519 140.898 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4579,.3306,.0387;-.5349,-.7992,1.1051;-.2942,-.4955,2.1095;-1.5789,-1.5503,.6146;.2394,-.4718,.0421;-.2235,-.9512,-1.0777;-1.3071,-1.5915,-.713;-2.8659,-2.2397,1.3039;-1.8447,-2.0818,-1.4196;2.1289,-.0474,.8076;1.9172,.2332,-.9414;1.204,1.3712,.2349;-3.6684,-1.3819,1.5845;-3.5076,-3.2243,.2388;-3.9255,-3.8709,-.621;-2.4137,-2.9862,2.6251;-2.0572,-3.4827,3.6034; Gaussian 16 GINC-IRENE3268 ZOUBRITL MeQHBCN2-H2 ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 140.898 0 1 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.5801,.0284,-.0164;-.3249,-1.4043,.8177;.2664,-1.9448,1.5364;-1.6622,-1.4943,.5003;.2005,-.444,.0199;-.6879,.0832,-.7759;-1.7887,-.5576,-.4716;-2.8795,-2.4008,1.0251;-2.6383,-.3223,-.9675;2.2387,-.8193,-.1969;1.6634,.7494,-.8252;1.8203,.4992,.9355;-3.8949,-2.0842,.453;-2.5488,-3.9775,.6684;-2.3164,-5.0859,.4176;-3.0804,-2.1281,2.6399;-3.2216,-1.9364,3.7752; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBCN2-H2.log nprocshared=64 mem=30GB chk=MeQHBCN2-H2.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 MeQHBCN2-H2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4587 1.0885 1.0867 1.0888 1.0762 1.3774 1.3546 1.3557 1.6059 1.3041 1.3096 1.0116 1.2077 1.65 1.65 1.16 1.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.9154 107.8067 109.0836 110.2984 110.379 110.2982 130.8848 122.4296 106.6856 102.164 134.2283 123.6071 127.667 119.8842 112.4467 103.4728 115.2308 126.1987 118.5703 109.5479 108.4742 108.5913 108.4569 108.5341 113.1955 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A26 A27 A28 A29 8 8 8 8 14 16 14 16 15 17 15 17 10 12 10 12 -1 -1 -2 -2 180.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.0 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 56.0829 -124.4791 175.7678 -4.7942 -64.4523 114.9858 179.9915 -0.2864 -0.0253 179.6968 -0.5261 -179.999 179.4889 0.0161 0.029 179.8636 -179.7319 0.1027 178.2924 -63.4894 59.9127 -2.0338 116.1845 -120.4134 -179.5173 0.0014 -0.0198 -179.8679 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 39 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00092 0.00967 0.01477 0.02098 0.02321 0.03958 0.04818 0.05127 0.05349 0.05477 0.06373 0.06749 0.07388 0.07843 0.08545 0.12124 0.12808 0.15251 0.15950 0.16129 0.16313 0.16459 0.18926 0.20238 0.21408 0.21745 0.23734 0.24073 0.25068 0.27149 0.31071 0.34958 0.35190 0.35316 0.36436 0.37424 0.44858 0.46156 0.48427 0.53588 0.62196 0.62891 1.27687 1.29356 -1.86091847e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75723 2.05657 2.05359 2.05761 2.03424 2.60138 2.56107 2.56202 3.05073 2.46219 2.47647 1.91653 2.28218 2.99679 2.99161 2.18104 2.17988 1.89915 1.88153 1.90572 1.92482 1.92696 1.92481 2.28755 2.13513 1.86045 1.78579 2.32679 2.17038 2.22806 2.09198 1.96310 1.80730 2.00813 2.20268 2.07207 1.90059 1.87659 1.90827 1.90444 1.90797 1.96489 3.05998 3.09943 3.23013 3.11334 0.90753 -2.24507 2.99509 -0.15751 -1.19683 1.93376 -3.12790 0.03676 0.00220 -3.11633 -0.02205 3.12987 3.12979 -0.00147 -0.00245 3.11189 3.11882 -0.05003 1.29626 -2.92566 -0.78740 -1.81804 0.24322 2.38148 -3.13218 -0.00002 0.00161 -3.11491 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00004 0.00008 0.00004 0.00007 0.00004 0.00008 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00018 0.00018 0.00019 0.00018 0.00018 0.00019 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00003 -0.00007 -0.00000 0.00000 0.00004 -0.00000 -0.00002 0.00007 -0.00006 -0.00002 0.00041 0.00040 0.00042 0.00042 0.00039 0.00038 -0.00002 -0.00009 -0.00001 -0.00009 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00005 0.00008 0.00012 -0.00004 -0.00006 -0.00012 -0.00014 -0.00016 -0.00021 0.00001 0.00000 -0.00001 -0.00004 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00005 -0.00000 0.00000 0.00005 -0.00001 0.00001 0.00009 -0.00005 -0.00002 0.00045 0.00048 0.00046 0.00049 0.00043 0.00046 -0.00000 -0.00008 0.00000 -0.00008 0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00004 0.00007 0.00011 0.00013 0.00012 0.00007 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00005 2.75723 2.05657 2.05359 2.05761 2.03424 2.60139 2.56107 2.56200 3.05074 2.46220 2.47648 1.91653 2.28218 2.99679 2.99158 2.18104 2.17988 1.89916 1.88151 1.90573 1.92483 1.92697 1.92479 2.28756 2.13512 1.86045 1.78580 2.32676 2.17040 2.22805 2.09199 1.96310 1.80731 2.00812 2.20270 2.07206 1.90061 1.87654 1.90827 1.90444 1.90802 1.96488 3.05999 3.09952 3.23009 3.11332 0.90798 -2.24459 2.99555 -0.15702 -1.19639 1.93422 -3.12790 0.03667 0.00220 -3.11641 -0.02203 3.12987 3.12981 -0.00147 -0.00244 3.11194 3.11889 -0.04991 1.29640 -2.92554 -0.78733 -1.81800 0.24325 2.38146 -3.13219 -0.00001 0.00160 -3.11496 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000836 0.000190 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.916442e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.5858 1.5831 1.1542 1.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.813 107.8037 109.1898 110.2842 110.4067 110.2833 131.0669 122.3338 106.5961 102.3183 133.3151 124.3534 127.6584 119.8617 112.4773 103.5509 115.0571 126.2044 118.7207 108.8959 107.5205 109.3359 109.1161 109.3187 112.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 8 8 8 14 16 14 15 17 15 10 12 10 -1 -1 -2 175.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.584 185.073 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.0839 -0.1403 178.2982 178.6953 -2.8662 74.2704 -167.628 -45.1149 -104.166 13.9356 136.4487 -179.4607 -0.0011 0.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 7 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 7 No pseudopotential on this center. 17 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0.03028 -0.01147 0.01098 0.05776 0.00916 0.01229 -0.00800 0.00777 0.01123 -0.00068 0.00039 0.00117 0.00110 0.00068 -0.01228 0.00638 -0.00452 -0.01597 -0.00093 0.00015 -0.00005 -0.00111 0.00103 -0.00040 -0.00244 0.00252 -0.01871 -0.00191 0.00142 0.00038 -0.00079 0.00001 -0.00086 -0.00250 -0.00473 0.00467 -0.01138 -0.00612 0.00153 0.00062 -0.00037 -0.00048 0.00004 -0.00094 0.00728 0.00091 -0.00508 0.00868 0.00372 -0.00002 -0.00015 0.00015 -0.00031 -0.00066 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 H 1S 2S 3S 4S 5PX 5PY 5PZ 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 8 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 15 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 16 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 17 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.18630 0.21446 0.23851 0.74213 0.46543 0.51986 0.56226 0.50255 0.17082 0.26994 0.34869 0.13254 0.00545 0.00669 -0.00450 0.01203 0.00906 0.00446 0.01342 0.01697 1.10437 0.88464 0.21270 0.20355 0.22624 0.75717 0.49726 0.49535 0.50339 0.49156 0.18305 0.28752 0.17559 0.23293 0.03732 -0.02336 0.04527 0.01588 0.02295 0.01488 0.01016 0.00759 0.26649 0.47451 -0.00468 -0.05929 0.00468 0.00636 0.01521 1.10464 0.88452 0.23035 0.18925 0.19911 0.77568 0.53149 0.46222 0.46701 0.50360 0.21843 0.30821 0.10827 0.20372 -0.00767 -0.05114 -0.02820 0.02536 0.01641 0.01386 0.01187 0.01096 1.09540 0.89598 0.26773 0.26997 0.24991 0.87434 0.61464 0.61922 0.57968 0.59685 0.37040 0.43924 0.25391 -0.24069 -0.07265 -0.05309 -0.08401 0.01272 0.01565 0.01377 0.00721 0.00657 1.09590 0.89543 0.22718 0.22639 0.28308 0.93382 0.53556 0.53146 0.63604 0.81865 0.21902 0.30728 0.24534 -0.11638 0.06054 0.02148 0.05171 0.01425 0.01398 0.01216 0.01142 0.00840 1.09534 0.89589 0.25539 0.27204 0.26899 0.86766 0.59385 0.62528 0.61373 0.61328 0.32426 0.43913 0.31601 -0.20864 0.08339 0.01798 0.02263 0.00937 0.01255 0.00986 0.00721 0.00760 1.13168 0.85527 0.17210 0.17303 0.15999 0.60505 0.41466 0.41469 0.39223 -0.02569 0.08000 0.10950 0.03677 -0.01902 0.02661 0.05036 -0.01513 0.02133 0.02516 0.02887 0.01525 0.02490 0.26026 0.37354 -0.08339 -0.00678 0.01176 0.01284 0.01388 0.26945 0.47033 0.02480 -0.00573 0.00791 0.00528 0.00902 0.26884 0.46718 0.01656 0.00403 0.00528 0.00428 0.01266 0.26957 0.46966 0.01488 -0.00953 0.00356 0.01300 0.00557 0.25771 0.52174 0.17940 -0.08398 0.00514 0.00535 0.00223 1.10485 0.88365 0.18560 0.20945 0.23479 0.80051 0.42020 0.43921 0.45662 0.54019 0.29204 0.22343 0.19798 0.00822 0.06101 0.01182 0.01692 0.01744 0.01223 0.01088 0.00952 0.00819 1.09594 0.89505 0.22695 0.24657 0.26865 0.93151 0.50648 0.53632 0.56944 0.91688 0.37337 0.35506 0.34893 0.05748 -0.01006 -0.00577 -0.00227 0.00926 0.00673 0.00807 0.00492 0.00468 1.10484 0.88368 0.17996 0.19212 0.25852 0.80046 0.41716 0.42651 0.47361 0.50667 0.27755 0.25174 0.17202 -0.00110 0.02204 0.02392 0.04973 0.01823 0.01449 0.01328 0.00539 0.00599 1.09594 0.89505 0.22061 0.23059 0.29111 0.93137 0.49724 0.51189 0.60496 0.91762 0.37550 0.36722 0.33589 0.05932 -0.00098 -0.00465 -0.00377 0.01059 0.00839 0.00887 0.00296 0.00282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H C N C N -0.406314 -0.386002 0.296723 -0.177956 0.267249 -0.032685 -0.142812 0.322394 0.417885 0.218935 0.221159 0.233292 0.112406 -0.144759 -0.344193 -0.096796 -0.358526 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.420511 -0.419066 -0.405818 -0.398109 -0.374507 -0.009575 0.028650 0.042880 0.051903 0.054504 1.417647 1.478955 1.532432 1.501690 1.319292 2.039531 0.170535 0.881912 0.266132 0.233323 4.908438984496D+02 9.2693 9.6557 -4.2572 14.0455 -88.2251 -103.6574 -85.6249 -29.8808 10.3657 19.3851 4.2774 -11.1549 6.8776 -29.8808 10.3657 19.3851 411.4207 529.3070 -222.4463 228.8637 235.3841 -51.1764 146.2130 209.8110 -108.2944 -26.9456 -2433.4421 -2799.5405 -1380.7451 -1379.4278 256.7456 -1478.9174 590.0746 490.9568 737.0998 -1160.1890 -602.9570 -858.6911 119.8631 168.1920 -494.4232 0 -492.6914082 5.795E-9 5.083E-6 3.1801243,-8.293421,5.1132967,-22.2156329,7.7066493,14.412353 C01 [X(C5H6B1N5)] 3.6468131 3.7988551 -1.6748965 -0.000002978 0.000001982 -0.000001172 0.000001492 0.000006623 -0.000001240 -0.000000501 0.000004213 -0.000002798 -0.000001227 -0.000004852 -0.000017713 -0.000000159 0.000000390 0.000004148 0.000004882 -0.000003055 -0.000002385 -0.000008096 -0.000006718 0.000009662 -0.000002039 -0.000003690 0.000012199 -0.000000640 -0.000002721 0.000000780 -0.000002324 0.000005595 -0.000002503 -0.000004154 0.000003913 -0.000003728 -0.000003833 0.000004564 -0.000006471 -0.000000225 -0.000002849 -0.000000492 0.000005732 -0.000001402 0.000003030 0.000004571 -0.000008763 0.000004987 0.000007824 0.000003625 -0.000001343 0.000001676 0.000003145 0.000005039 140.898 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4583,.3304,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9513,-1.0787;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8956,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.5033,-3.2298,.2396;-3.9188,-3.8801,-.6186;-2.4205,-2.9781,2.6298;-2.0699,-3.4684,3.6133; Gaussian 16 GINC-IRENE3268 ZOUBRITL MeQHBCN2-H2 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.898 AuxInfo=1/0/N:1,2,14,16,4,8,15,17,7,6,5/E:(3,4)(7,8)/CRV:2.3,3.2,4.2,5.3,6.4,7.1,8.1,10.2/rA:17nCC3HC3NN2NB4HHHHHC2N1C2N1/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s14;s8;s16;/rC:1.4583,.3304,.0389;-.533,-.8014,1.1044;-.2912,-.4967,2.1081;-1.5768,-1.5532,.6142;.2398,-.4721,.0409;-.2232,-.9513,-1.0787;-1.3058,-1.5933,-.7136;-2.8658,-2.24,1.302;-1.8435,-2.0832,-1.4203;2.1456,-.0732,.7799;1.8956,.2681,-.954;1.2073,1.3629,.2766;-3.6691,-1.38,1.5731;-3.5033,-3.2298,.2396;-3.9188,-3.8801,-.6186;-2.4205,-2.9781,2.6298;-2.0699,-3.4684,3.6133; MeQHBCN2-H2 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.5858 1.5831 1.1542 1.1535 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.813 107.8037 109.1898 110.2842 110.4067 110.2833 131.0669 122.3338 106.5961 102.3183 133.3151 124.3534 127.6584 119.8617 112.4773 103.5509 115.0571 126.2044 118.7207 108.8959 107.5205 109.3359 109.1161 109.3187 112.5798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A26 A27 A28 A29 8 8 8 8 14 16 14 16 15 17 15 17 10 12 10 12 -1 -1 -2 -2 175.3237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.584 185.073 178.3812 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 9 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.0839 -0.1403 178.2982 178.6953 -2.8662 74.2704 -167.628 -45.1149 -104.166 13.9356 136.4487 -179.4607 -0.0011 0.0921 -178.4711 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00046 0.00096 0.00897 0.01173 0.01567 0.01958 0.03788 0.04815 0.04932 0.05555 0.05882 0.05986 0.06027 0.06266 0.06640 0.07042 0.10368 0.11570 0.12267 0.12422 0.13644 0.14698 0.15830 0.17151 0.18220 0.20299 0.21926 0.22476 0.23558 0.24027 0.26805 0.27390 0.34555 0.35071 0.35637 0.36081 0.38161 0.39318 0.42028 0.46480 0.49860 0.50974 0.60226 1.26216 1.26643 Angle between quadratic step and forces= 80.35 degrees. 1 2 0.00023504 0.00000005 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 2.75723 2.05657 2.05359 2.05761 2.03424 2.60138 2.56107 2.56202 3.05073 2.46219 2.47647 1.91653 2.28218 2.99679 2.99161 2.18104 2.17988 1.89915 1.88153 1.90572 1.92482 1.92696 1.92481 2.28755 2.13513 1.86045 1.78579 2.32679 2.17038 2.22806 2.09198 1.96310 1.80730 2.00813 2.20268 2.07207 1.90059 1.87659 1.90827 1.90444 1.90797 1.96489 3.05998 3.09943 3.23013 3.11334 0.90753 -2.24507 2.99509 -0.15751 -1.19683 1.93376 -3.12790 0.03676 0.00220 -3.11633 -0.02205 3.12987 3.12979 -0.00147 -0.00245 3.11189 3.11882 -0.05003 1.29626 -2.92566 -0.78740 -1.81804 0.24322 2.38148 -3.13218 -0.00002 0.00161 -3.11491 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00006 0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00049 0.00053 0.00051 0.00055 0.00048 0.00051 0.00002 -0.00008 -0.00002 -0.00012 0.00001 -0.00003 0.00004 0.00001 0.00002 0.00007 0.00011 0.00016 0.00018 0.00019 0.00014 0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00002 -0.00006 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00000 0.00001 -0.00006 0.00005 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00003 0.00002 0.00003 -0.00001 0.00001 0.00006 -0.00004 -0.00002 0.00049 0.00053 0.00051 0.00055 0.00048 0.00051 0.00002 -0.00008 -0.00002 -0.00012 0.00001 -0.00003 0.00004 0.00001 0.00002 0.00007 0.00011 0.00016 0.00018 0.00019 0.00014 0.00006 0.00007 0.00002 -0.00002 0.00001 -0.00002 -0.00006 2.75723 2.05657 2.05359 2.05761 2.03424 2.60139 2.56106 2.56200 3.05075 2.46220 2.47649 1.91653 2.28218 2.99679 2.99159 2.18104 2.17988 1.89916 1.88152 1.90572 1.92484 1.92697 1.92478 2.28755 2.13512 1.86045 1.78580 2.32673 2.17043 2.22806 2.09199 1.96310 1.80730 2.00812 2.20269 2.07206 1.90062 1.87655 1.90824 1.90445 1.90800 1.96488 3.05998 3.09949 3.23009 3.11332 0.90803 -2.24454 2.99560 -0.15696 -1.19635 1.93427 -3.12788 0.03667 0.00219 -3.11645 -0.02205 3.12985 3.12983 -0.00146 -0.00243 3.11196 3.11893 -0.04987 1.29644 -2.92547 -0.78726 -1.81798 0.24329 2.38150 -3.13220 -0.00001 0.00159 -3.11497 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001012 0.000235 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.330033e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 16 5 10 11 12 3 4 5 7 8 6 7 9 13 14 16 15 17 1.4591 1.0883 1.0867 1.0888 1.0765 1.3766 1.3553 1.3558 1.6144 1.3029 1.3105 1.0142 1.2077 1.5858 1.5831 1.1542 1.1535 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 5 5 5 10 10 11 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 16 14 16 16 108.813 107.8037 109.1898 110.2842 110.4067 110.2833 131.0669 122.3338 106.5961 102.3183 133.3151 124.3534 127.6584 119.8617 112.4773 103.5509 115.0571 126.2044 118.7207 108.8959 107.5205 109.3359 109.1161 109.3187 112.5798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A26 A27 A28 8 8 8 14 16 14 15 17 15 10 12 10 -1 -1 -2 175.3237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 177.584 185.073 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 10 10 11 11 12 12 3 3 5 5 3 3 4 4 2 2 8 8 2 2 2 7 7 7 1 2 5 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 8 8 6 6 7 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 16 13 14 16 7 7 4 51.9977 -128.6331 171.6062 -9.0246 -68.5732 110.796 -179.2153 2.1059 0.1262 -178.5525 -1.2635 179.3285 179.324 -0.0839 -0.1403 178.2982 178.6953 -2.8662 74.2704 -167.628 -45.1149 -104.166 13.9356 136.4487 -179.4607 -0.0011 0.0921 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.526222 0.000000 2.833180 1.076474 0.000000 3.618150 1.376591 2.236245 0.000000 1.459061 1.355262 2.134508 2.190314 0.000000 2.391572 2.210111 3.219873 2.249541 1.302937 0.000000 3.450690 2.128248 3.192825 1.355765 2.053091 1.310489 0.000000 5.186548 2.747783 3.212030 1.614378 3.789510 3.783078 2.629541 0.000000 4.342492 3.120007 4.168490 2.119196 3.011816 2.005816 1.014183 2.912071 0.000000 1.088290 2.794721 2.807433 4.009248 2.082632 3.136388 4.056263 5.484648 4.979378 0.000000 1.086714 3.358427 3.839777 4.223021 2.068673 2.447852 3.710989 5.835299 4.441556 1.784748 0.000000 1.088839 2.897988 3.009727 4.045848 2.087780 3.039580 4.004393 5.533727 4.905375 1.787821 1.785188 0.000000 5.618733 3.223318 3.532228 2.308136 4.295542 4.369278 3.295476 1.207678 3.575980 6.012314 6.330003 5.743158 0.000000 6.110056 3.932851 4.612853 2.581186 4.653479 4.205713 2.900967 1.585833 2.612331 6.493503 6.542749 6.579024 2.286423 0.000000 6.861094 4.889865 5.660558 3.524101 5.416974 4.737817 3.473688 2.736358 2.859749 7.295577 7.150353 7.386988 3.334184 1.154155 0.000000 5.718764 3.259944 3.311047 2.608602 4.478793 4.763299 3.786642 1.583090 4.187673 5.719226 6.481501 6.127211 2.286839 2.636089 3.689283 0.000000 6.297291 3.971064 3.776251 3.592480 5.203340 5.635704 4.777260 2.735830 5.225590 6.109482 7.109614 6.724239 3.328908 3.673375 4.636510 1.153541 0.000000 1.8578685 0.7371403 0.5486532 1 -492.691408204 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1721283085. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.73D-14 1.85D-09 XBig12= 5.40D+01 2.38D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.73D-14 1.85D-09 XBig12= 1.31D+01 4.45D-01. 51 vectors produced by pass 2 Test12= 1.73D-14 1.85D-09 XBig12= 3.29D-01 6.64D-02. 51 vectors produced by pass 3 Test12= 1.73D-14 1.85D-09 XBig12= 6.32D-03 8.57D-03. 51 vectors produced by pass 4 Test12= 1.73D-14 1.85D-09 XBig12= 6.13D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.73D-14 1.85D-09 XBig12= 4.50D-07 7.30D-05. 50 vectors produced by pass 6 Test12= 1.73D-14 1.85D-09 XBig12= 3.78D-09 7.06D-06. 21 vectors produced by pass 7 Test12= 1.73D-14 1.85D-09 XBig12= 2.97D-11 5.74D-07. 3 vectors produced by pass 8 Test12= 1.73D-14 1.85D-09 XBig12= 2.08D-13 5.59D-08. 3 vectors produced by pass 9 Test12= 1.73D-14 1.85D-09 XBig12= 1.54D-15 6.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 383 with 54 vectors. Isotropic polarizability for W= 0.000000 108.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 34 35 36 37 38 39 40 41 42 43 O O O O O V V V V V -0.420511 -0.419066 -0.405818 -0.398109 -0.374507 -0.009575 0.028650 0.042880 0.051903 0.054504 1.417647 1.478955 1.532432 1.501690 1.319292 2.039531 0.170535 0.881912 0.266132 0.233323 4.908438992854D+02 PT17484.200S Mon Mar 8 14:56:54 2021 -10.37704 -10.37197 -10.37007 -10.29852 -10.29187 -6.84779 -1.30488 -1.11154 -0.99933 -0.99054 -0.98619 -0.91411 -0.81490 -0.77224 -0.73261 -0.68492 -0.65941 -0.62431 -0.59033 -0.56899 -0.55871 -0.55361 -0.51645 -0.49342 -0.48041 -0.45356 -0.44835 -0.44125 -0.42051 -0.41907 -0.40582 -0.39811 -0.37451 -0.00957 0.02865 0.04288 0.05190 0.05450 0.06661 0.07352 0.07750 0.08058 0.08178 0.09037 0.09990 0.10345 0.10956 0.11728 0.12231 0.12379 0.13534 0.13781 0.14180 0.14592 0.14774 0.15459 0.16336 0.16640 0.16815 0.17596 0.18201 0.18948 0.19235 0.19430 0.20204 0.20971 0.21186 0.22014 0.22347 0.22719 0.23396 0.23902 0.25135 0.25346 0.25790 0.26853 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241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|15 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10434 0.88491 0.18630 0.21446 0.23851 0.74213 0.46543 0.51986 0.56226 0.50255 0.17082 0.26994 0.34869 0.13254 0.00545 0.00669 -0.00450 0.01203 0.00906 0.00446 0.01342 0.01697 1.10437 0.88464 0.21270 0.20355 0.22624 0.75717 0.49726 0.49535 0.50339 0.49156 0.18305 0.28752 0.17559 0.23293 0.03732 -0.02336 0.04527 0.01588 0.02295 0.01488 0.01016 0.00759 0.26649 0.47451 -0.00468 -0.05929 0.00468 0.00636 0.01521 1.10464 0.88452 0.23035 0.18925 0.19911 0.77568 0.53149 0.46222 0.46701 0.50360 0.21843 0.30821 0.10827 0.20372 -0.00767 -0.05114 -0.02820 0.02536 0.01641 0.01386 0.01187 0.01096 1.09540 0.89598 0.26773 0.26997 0.24991 0.87434 0.61464 0.61922 0.57968 0.59685 0.37040 0.43924 0.25391 -0.24069 -0.07265 -0.05309 -0.08401 0.01272 0.01565 0.01377 0.00721 0.00657 1.09590 0.89543 0.22718 0.22639 0.28308 0.93382 0.53556 0.53146 0.63604 0.81865 0.21902 0.30728 0.24534 -0.11638 0.06054 0.02148 0.05171 0.01425 0.01398 0.01216 0.01142 0.00840 1.09534 0.89589 0.25539 0.27204 0.26899 0.86766 0.59385 0.62528 0.61373 0.61328 0.32426 0.43913 0.31601 -0.20864 0.08339 0.01798 0.02263 0.00937 0.01255 0.00986 0.00721 0.00760 1.13168 0.85527 0.17210 0.17303 0.15999 0.60505 0.41466 0.41469 0.39223 -0.02569 0.08000 0.10950 0.03677 -0.01902 0.02661 0.05036 -0.01513 0.02133 0.02516 0.02887 0.01525 0.02490 0.26026 0.37354 -0.08339 -0.00678 0.01176 0.01284 0.01388 0.26945 0.47033 0.02480 -0.00573 0.00791 0.00528 0.00902 0.26884 0.46718 0.01656 0.00403 0.00528 0.00428 0.01266 0.26957 0.46966 0.01488 -0.00953 0.00356 0.01300 0.00557 0.25771 0.52174 0.17940 -0.08398 0.00514 0.00535 0.00223 1.10485 0.88365 0.18560 0.20945 0.23479 0.80051 0.42020 0.43921 0.45662 0.54019 0.29204 0.22343 0.19798 0.00822 0.06101 0.01182 0.01692 0.01744 0.01223 0.01088 0.00952 0.00819 1.09594 0.89505 0.22695 0.24657 0.26865 0.93151 0.50648 0.53632 0.56944 0.91688 0.37337 0.35506 0.34893 0.05748 -0.01006 -0.00577 -0.00227 0.00926 0.00673 0.00807 0.00492 0.00468 1.10484 0.88368 0.17996 0.19212 0.25852 0.80046 0.41716 0.42651 0.47361 0.50667 0.27755 0.25174 0.17202 -0.00110 0.02204 0.02392 0.04973 0.01823 0.01449 0.01328 0.00539 0.00599 1.09594 0.89505 0.22061 0.23059 0.29111 0.93137 0.49724 0.51189 0.60496 0.91762 0.37550 0.36722 0.33589 0.05932 -0.00098 -0.00465 -0.00377 0.01059 0.00839 0.00887 0.00296 0.00282 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C C H C N N N B H H H H H C N C N -0.406314 -0.386002 0.296723 -0.177956 0.267249 -0.032685 -0.142812 0.322394 0.417885 0.218935 0.221159 0.233292 0.112406 -0.144758 -0.344194 -0.096796 -0.358526 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 14 15 16 17 C C C N N N B C N C N 0.267071 -0.089279 -0.177956 0.267249 -0.032685 0.275074 0.434800 -0.144758 -0.344194 -0.096796 -0.358526 -0.00000 108.116 23.530 95.055 2.353 -0.858 121.741 99.534 14.698 92.276 6.132 3.591 127.096 0.0001 0.0002 0.0004 4.2180 8.0483 16.1384 31.8132 78.2047 83.0253 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 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 30.5569 78.1678 82.9778 97.3188 113.9851 201.6488 246.0151 317.4681 350.2546 393.7671 417.9894 488.1532 506.9821 625.8148 692.2205 716.6771 753.1040 799.9161 816.3491 851.8626 882.4399 1027.8869 1084.7577 1091.2304 1100.6186 1102.7514 1159.8803 1188.7799 1260.7248 1334.8830 1424.1556 1454.1455 1463.7109 1487.5235 1499.3704 1521.8073 1630.2019 2337.2005 2343.5791 2502.6502 3091.8270 3184.5377 3208.1367 3309.6342 3614.4178 4.6822 6.1784 1.0943 7.8644 8.3458 4.6484 5.2665 5.1999 7.2404 4.9360 5.6169 7.1388 11.4987 4.0357 6.4177 4.7931 3.6075 1.2058 3.3582 1.5436 2.1701 1.9197 1.9896 2.9872 1.9750 2.2347 1.3478 1.6900 2.1300 7.1296 3.3157 2.0706 1.5379 1.0444 2.4596 1.4939 3.6413 12.7222 12.7161 1.0861 1.0323 1.1074 1.1071 1.1024 1.0849 0.0026 0.0222 0.0044 0.0439 0.0639 0.1114 0.1878 0.3088 0.5233 0.4509 0.5782 1.0023 1.7413 0.9312 1.8118 1.4505 1.2055 0.4546 1.3186 0.6600 0.9956 1.1950 1.3794 2.0958 1.4096 1.6011 1.0683 1.4072 1.9947 7.4852 3.9623 2.5797 1.9413 1.3616 3.2579 2.0384 5.7014 40.9453 41.1493 4.0080 5.8141 6.6165 6.7133 7.1146 8.3503 0.4253 2.8007 0.1001 15.3862 10.8582 8.3079 0.7632 4.8214 4.5288 2.6126 3.0500 2.4316 0.9857 4.6178 3.7951 4.9503 23.2885 70.3174 11.9589 31.1612 6.7570 52.1883 2.7020 29.6999 21.2214 96.7350 1.0998 74.9979 78.4509 0.7919 15.3432 7.1656 5.4397 20.6208 24.1998 10.2047 32.4966 10.0162 9.7194 90.3233 7.4523 0.8919 0.0036 12.0465 198.1440 0.09 -0.14 0.06 0.09 -0.19 0.02 0.20 -0.41 0.06 -0.01 -0.01 -0.03 0.02 -0.04 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