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 NoSymm Pop=(Regular,Orbitals=20,NBO,SaveNBOs) 226.87501919999994 0 1 AuxInfo=1/0/N:1,2,4,14,15,8,19,20,21,16,17,18,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,14.2/rA:21nCC3HC3NN2NB4HHHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;s15;s15;s15;s14;s14;s14;/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;-2.5545,-3.9504,.6745;-3.0769,-2.1329,2.6118;-1.9729,-2.4054,3.3726;-3.3554,-.819,2.8683;-4.0849,-2.833,3.1786;-3.5178,-4.824,1.044;-2.3902,-4.1357,-.6706;-1.3996,-4.4261,1.2312; g09 Output=MeQHBC2F6-H2_NBO.log NProcShared=4 Mem=14GB Chk=MeQHBC2F6-H2_NBO_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) 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3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 18 F 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 19 F 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 20 F 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 21 F 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 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 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|16 F 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 F 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|18 F 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|19 F 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|20 F 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|21 F 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 0.17391 0.22863 0.23677 0.74207 0.44226 0.54495 0.55998 0.50163 0.12606 0.31803 0.34958 0.12779 -0.00481 0.00440 0.01232 0.01180 0.00602 0.00997 0.01330 0.01489 1.10439 0.88459 0.23680 0.19788 0.20713 0.75928 0.52625 0.47500 0.48968 0.47530 0.18759 0.21132 0.24747 0.27900 0.03930 0.04408 0.05134 0.01055 0.01849 0.01215 0.01454 0.01601 0.26659 0.47234 -0.01049 -0.06610 0.00698 0.00830 0.01083 1.10463 0.88446 0.24667 0.19186 0.18142 0.77487 0.55693 0.46321 0.44379 0.48980 0.16594 0.21580 0.21056 0.26493 -0.08799 0.05882 0.02639 0.01700 0.01217 0.01595 0.02195 0.01222 1.09540 0.89596 0.25833 0.26712 0.26238 0.87349 0.59839 0.61182 0.60325 0.60234 0.30170 0.39268 0.37576 -0.26080 -0.04535 -0.08546 -0.07790 0.01225 0.01285 0.00625 0.01178 0.01264 1.09589 0.89543 0.20822 0.26736 0.26154 0.93293 0.50357 0.60467 0.59453 0.81626 0.12288 0.33398 0.32038 -0.11628 0.05337 0.03957 0.03674 0.00994 0.01588 0.00827 0.00803 0.01795 1.09535 0.89586 0.25402 0.26783 0.27400 0.86843 0.59112 0.61473 0.62581 0.61850 0.29236 0.38144 0.41142 -0.27144 0.15146 -0.03682 -0.00707 0.00803 0.01188 0.00484 0.01137 0.01090 1.13154 0.85506 0.17773 0.16937 0.17515 0.60301 0.40792 0.38607 0.39482 0.20083 0.18188 0.13472 0.17089 -0.17396 -0.03386 -0.05221 -0.05510 0.02884 0.01519 0.01083 0.02189 0.01997 0.26279 0.37845 -0.10842 -0.01882 0.01800 0.00805 0.01155 0.26949 0.47029 0.02177 -0.00742 0.00706 0.00966 0.00543 0.26895 0.46795 0.01827 0.00350 0.00305 0.00903 0.01012 0.26954 0.46944 0.01606 -0.00880 0.00365 0.00680 0.01167 0.26056 0.53620 0.15640 0.05269 0.00691 0.00227 0.00327 1.10541 0.88451 0.15060 0.23255 0.15113 0.80931 0.40767 0.55294 0.40964 0.30673 0.10303 0.20897 0.10187 0.20778 0.04770 0.00126 0.05394 0.06088 0.05186 0.03730 0.04289 0.05131 1.10541 0.88451 0.14910 0.14976 0.23536 0.80931 0.40402 0.40723 0.55919 0.30703 0.10517 0.09643 0.21401 0.21086 0.04794 0.04915 0.00488 0.04020 0.05108 0.03787 0.06052 0.05457 1.07786 0.91681 0.36114 0.42006 0.39455 1.08521 0.73771 0.82873 0.78794 0.89594 0.49907 0.62561 0.57177 -0.09617 0.00595 0.01804 -0.00358 0.00067 0.00186 0.00037 0.00109 0.00073 1.07786 0.91680 0.41923 0.33336 0.42309 1.08491 0.82727 0.69459 0.83267 0.89886 0.62527 0.44159 0.62756 -0.10791 0.01219 -0.00569 -0.00035 0.00071 0.00011 0.00107 0.00183 0.00101 1.07786 0.91681 0.36870 0.39857 0.40843 1.08626 0.75008 0.79639 0.81111 0.89116 0.50852 0.57160 0.59078 -0.09257 0.00425 0.01485 -0.00255 0.00067 0.00124 0.00067 0.00089 0.00162 1.07786 0.91681 0.37552 0.38316 0.41700 1.08630 0.76103 0.77167 0.82490 0.89089 0.51833 0.53951 0.61298 -0.09141 0.01255 -0.01197 0.01580 0.00068 0.00079 0.00062 0.00099 0.00201 1.07786 0.91680 0.42207 0.42465 0.32896 1.08489 0.83191 0.83477 0.68782 0.89886 0.63059 0.63245 0.43188 -0.10697 0.01357 -0.00041 -0.00603 0.00268 0.00089 0.00103 0.00006 0.00006 1.07786 0.91681 0.35353 0.41361 0.40860 1.08520 0.72542 0.81779 0.81123 0.89628 0.48721 0.60984 0.59865 -0.09833 -0.00322 0.00275 0.01915 0.00057 0.00139 0.00036 0.00120 0.00122 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C C F F F F F F -0.408809 -0.488122 0.311558 -0.271371 0.275112 -0.031120 -0.074026 0.229425 0.448394 0.223699 0.219129 0.231641 -0.018306 0.020703 0.016394 -0.131365 -0.106021 -0.105338 -0.106043 -0.108399 -0.127134 0.00000 alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.451887 -0.437691 -0.419002 -0.402287 -0.380126 -0.006117 0.030709 0.046495 0.049650 0.057630 1.740272 1.963439 2.091298 1.610577 1.957829 2.068340 0.165132 0.218228 1.126180 0.157469 9.794958751950D+02 8.3728 7.7534 -4.9921 12.4555 -97.8079 -119.2718 -98.7557 -25.5793 20.3077 11.1375 7.4706 -13.9933 6.5227 -25.5793 20.3077 11.1375 536.1668 672.1640 -297.7346 253.9359 251.7587 -150.2129 201.3689 208.1910 -116.9173 -37.9010 -3234.5754 -4150.1218 -1608.8834 -1584.0458 967.9126 -1717.1535 772.7972 885.5989 747.4959 -1374.6265 -890.1736 -925.6813 343.1369 353.4366 -545.0523 GINC-INSTRUMENT5 MEDEA 2021-05-11T00:00:00.000 0 MeQHBC2F6-H2 NBO NBO 0 1 Version=AM64L-G09RevD.01 HF=-982.3253529 RMSD=8.089e-10 Dipole=3.2941161,3.0504398,-1.9640341 Quadrupole=5.5542103,-10.4036902,4.8494799,-19.0175795,15.0983147,8.2804223 PG=C01 [X(C5H6B1F6N3)] 0 1.580136 0.02839 -0.016405 0 -0.324876 -1.404351 0.817736 0 0.266402 -1.944776 1.536388 0 -1.66215 -1.49428 0.500328 0 0.200506 -0.444009 0.019871 0 -0.687944 0.08321 -0.775932 0 -1.788686 -0.557602 -0.471549 0 -2.87947 -2.40078 1.025052 0 -2.638352 -0.322269 -0.967463 0 2.238738 -0.819281 -0.196911 0 1.663367 0.749408 -0.825232 0 1.820345 0.499204 0.935509 0 -3.89487 -2.084184 0.45303 0 -2.554527 -3.950397 0.674499 0 -3.07689 -2.132874 2.611798 0 -1.972946 -2.405439 3.372564 0 -3.355445 -0.819029 2.868324 0 -4.084851 -2.832961 3.178592 0 -3.517786 -4.824027 1.043959 0 -2.390212 -4.135721 -0.670617 0 -1.399557 -4.426153 1.231181 Gaussian 09 GINC-INSTRUMENT5 MEDEA MeQHBC2F6-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) 226.87501919999994 0 1 AuxInfo=1/0/N:1,2,4,14,15,8,19,20,21,16,17,18,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,14.2/rA:21nCC3HC3NN2NB4HHHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;s15;s15;s15;s14;s14;s14;/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;-2.5545,-3.9504,.6745;-3.0769,-2.1329,2.6118;-1.9729,-2.4054,3.3726;-3.3554,-.819,2.8683;-4.0849,-2.833,3.1786;-3.5178,-4.824,1.044;-2.3902,-4.1357,-.6706;-1.3996,-4.4261,1.2312; NProcShared=4 Mem=14GB Chk=MeQHBC2F6-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 MeQHBC2F6-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 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 19 20 21 16 17 18 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 1.6217 1.6213 1.3519 1.3677 1.3676 1.3681 1.3673 1.3518 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 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 A30 A31 A32 A33 A34 A35 A36 A37 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 8 8 8 19 19 20 8 8 8 16 16 17 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 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 19 20 21 20 21 21 16 17 18 17 18 18 108.9154 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 114.5614 111.4781 114.4354 105.4747 105.4089 104.5802 114.3965 111.5433 114.5557 104.5659 105.3868 105.4899 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|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 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 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 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 14 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 9 19 20 21 19 20 21 19 20 21 16 17 18 16 17 18 16 17 18 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 -178.8731 -59.1987 59.2202 -59.9647 59.7098 178.1287 60.539 -179.7865 -61.3677 -58.6418 59.7792 179.5184 -177.6605 -59.2396 60.4996 61.8796 -179.6994 -59.9602 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|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-06 126 126 Berny optimization. local minimum Step number 13 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00027 0.00067 0.00243 0.00515 0.00973 0.01518 0.01957 0.02341 0.03454 0.04053 0.04324 0.04575 0.05650 0.07224 0.07590 0.07781 0.07858 0.07949 0.08216 0.15453 0.15937 0.16009 0.16097 0.16151 0.16904 0.18538 0.18665 0.22317 0.22598 0.23459 0.24121 0.24463 0.24551 0.24974 0.25017 0.25069 0.25266 0.27589 0.31708 0.34490 0.34968 0.35181 0.35697 0.36480 0.37613 0.45536 0.45792 0.46941 0.48497 0.51329 0.51594 0.52049 0.54055 0.54719 0.55294 0.62278 0.64099 -2.50637430e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 A30 A31 A32 A33 A34 A35 A36 A37 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.75649 2.05699 2.05366 2.05753 2.03365 2.60280 2.56014 2.56180 3.03502 2.46425 2.47467 1.91164 2.28240 3.06343 3.06462 2.55432 2.58384 2.58579 2.58364 2.58534 2.55446 1.90155 1.88108 1.90352 1.92510 1.92730 1.92441 2.28457 2.13670 1.86190 1.78310 2.34442 2.15565 2.22844 2.09206 1.96260 1.80584 2.01133 2.20260 2.06926 1.91115 1.89605 1.89334 1.89433 1.89166 1.97673 1.99992 1.94660 1.99603 1.84136 1.83952 1.82486 1.99833 1.94493 1.99893 1.82528 1.84014 1.84068 0.96927 -2.18666 3.05827 -0.09766 -1.13563 1.99162 -3.13749 0.00957 0.00030 -3.13582 -0.01672 3.13833 3.12827 0.00013 -0.00068 3.13979 3.13622 -0.00650 -3.09721 -1.03105 1.12461 0.05080 2.11696 -2.01056 -3.12984 -0.00052 0.00076 -3.13980 -3.13215 -1.04178 1.02431 -1.05540 1.03497 3.10106 1.04617 3.13653 -1.08056 -1.04759 1.01942 3.10694 -3.12129 -1.05428 1.03324 1.05882 3.12583 -1.06984 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 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 0.00001 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 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00031 0.00029 0.00030 0.00029 0.00030 0.00029 0.00011 0.00020 -0.00003 0.00006 -0.00010 -0.00009 0.00002 0.00004 0.00002 -0.00003 -0.00006 -0.00010 -0.00023 -0.00021 -0.00021 -0.00012 -0.00011 -0.00011 -0.00001 -0.00002 0.00000 0.00004 -0.00001 -0.00002 -0.00004 -0.00003 -0.00004 -0.00006 0.00000 -0.00001 -0.00003 0.00003 0.00002 0.00004 0.00007 0.00006 0.00007 0.00002 0.00002 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 -0.00031 -0.00029 -0.00032 -0.00030 -0.00026 -0.00024 -0.00006 0.00002 -0.00002 0.00006 0.00009 0.00007 0.00006 0.00004 0.00000 0.00000 -0.00007 -0.00007 -0.00034 -0.00033 -0.00036 -0.00025 -0.00023 -0.00027 -0.00005 -0.00003 0.00002 0.00002 0.00006 0.00007 0.00008 0.00007 0.00008 0.00009 0.00009 0.00010 0.00010 0.00010 0.00011 0.00014 0.00009 0.00010 0.00013 0.00009 0.00010 0.00013 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00011 -0.00011 0.00001 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00003 -0.00002 0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00004 0.00005 0.00022 -0.00006 0.00011 -0.00001 -0.00002 0.00008 0.00008 0.00002 -0.00002 -0.00012 -0.00017 -0.00057 -0.00054 -0.00058 -0.00037 -0.00034 -0.00038 -0.00006 -0.00006 0.00002 0.00006 0.00004 0.00005 0.00003 0.00004 0.00004 0.00003 0.00008 0.00009 0.00007 0.00013 0.00013 0.00018 0.00016 0.00016 0.00020 0.00012 0.00012 0.00016 2.75650 2.05700 2.05365 2.05753 2.03365 2.60280 2.56014 2.56183 3.03502 2.46426 2.47466 1.91164 2.28240 3.06342 3.06461 2.55431 2.58388 2.58576 2.58367 2.58533 2.55446 1.90155 1.88109 1.90353 1.92508 1.92727 1.92446 2.28457 2.13669 1.86191 1.78310 2.34453 2.15555 2.22845 2.09207 1.96259 1.80586 2.01131 2.20259 2.06928 1.91112 1.89606 1.89331 1.89436 1.89170 1.97671 1.99995 1.94658 1.99601 1.84136 1.83952 1.82487 1.99830 1.94495 1.99893 1.82528 1.84013 1.84070 0.96928 -2.18665 3.05825 -0.09768 -1.13559 1.99166 -3.13745 0.00979 0.00025 -3.13570 -0.01673 3.13831 3.12835 0.00021 -0.00066 3.13976 3.13610 -0.00667 -3.09777 -1.03159 1.12404 0.05043 2.11662 -2.01094 -3.12990 -0.00058 0.00078 -3.13974 -3.13210 -1.04173 1.02435 -1.05536 1.03501 3.10109 1.04625 3.13662 -1.08049 -1.04745 1.01956 3.10712 -3.12112 -1.05411 1.03345 1.05894 3.12595 -1.06968 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001008 0.000290 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.037244e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 7 8 8 8 14 14 14 15 15 15 5 10 11 12 3 4 5 7 8 6 7 9 13 14 15 19 20 21 16 17 18 1.4587 1.0885 1.0867 1.0888 1.0762 1.3773 1.3548 1.3556 1.6061 1.304 1.3095 1.0116 1.2078 1.6211 1.6217 1.3517 1.3673 1.3683 1.3672 1.3681 1.3518 -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 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 A30 A31 A32 A33 A34 A35 A36 A37 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 8 8 8 19 19 20 8 8 8 16 16 17 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 14 14 14 14 14 14 15 15 15 15 15 15 10 11 12 11 12 12 4 5 5 7 8 8 2 6 6 7 6 9 9 13 14 15 14 15 15 19 20 21 20 21 21 16 17 18 17 18 18 108.951 107.7781 109.0637 110.3002 110.4263 110.2608 130.8965 122.424 106.6792 102.1641 134.3254 123.5097 127.6803 119.8665 112.4488 103.4671 115.2407 126.1995 118.5597 109.5006 108.6354 108.4802 108.5373 108.3844 113.2583 114.5871 111.5321 114.3643 105.502 105.3965 104.5567 114.4958 111.4365 114.5303 104.5806 105.4324 105.463 -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|-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 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 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 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 4 4 4 13 13 13 15 15 15 4 4 4 13 13 13 14 14 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 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 9 6 9 13 14 15 13 14 15 7 7 4 9 19 20 21 19 20 21 19 20 21 16 17 18 16 17 18 16 17 55.5352 -125.2863 175.2259 -5.5956 -65.067 114.1115 -179.7652 0.5483 0.0174 -179.6691 -0.9579 179.8129 179.2368 0.0075 -0.0389 179.8966 179.6922 -0.3724 -177.4569 -59.0747 64.4356 2.9106 121.2928 -115.1969 -179.3264 -0.0298 0.0435 -179.8972 -179.4588 -59.6896 58.6889 -60.4698 59.2994 177.6779 59.9409 179.7101 -61.9114 -60.0223 58.4087 178.0147 -178.8365 -60.4056 59.2004 60.666 179.0969 -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|-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 6 No pseudopotential on this center. 16 9 No 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0.15096 0.23305 0.15028 0.80931 0.40840 0.55394 0.40805 0.30702 0.10370 0.21090 0.10143 0.20860 0.04800 0.00138 0.05236 0.06036 0.05268 0.03761 0.04296 0.05061 1.10541 0.88451 0.14993 0.15019 0.23412 0.80927 0.40540 0.40810 0.55683 0.30692 0.10532 0.09686 0.21142 0.20898 0.04740 0.05064 0.00535 0.04045 0.05183 0.03732 0.06059 0.05410 1.07786 0.91681 0.36367 0.42014 0.39193 1.08520 0.74164 0.82887 0.78398 0.89638 0.50387 0.62552 0.56584 -0.09910 0.00596 0.01732 -0.00505 0.00070 0.00190 0.00040 0.00103 0.00071 1.07786 0.91680 0.41951 0.33229 0.42386 1.08491 0.82762 0.69294 0.83390 0.89879 0.62635 0.43971 0.62924 -0.10649 0.01201 -0.00646 0.00199 0.00071 0.00010 0.00103 0.00186 0.00100 1.07786 0.91681 0.36623 0.40025 0.40922 1.08631 0.74623 0.79900 0.81241 0.89070 0.50339 0.57507 0.59218 -0.09117 0.00337 0.01500 -0.00189 0.00067 0.00126 0.00062 0.00093 0.00161 1.07786 0.91681 0.37639 0.38277 0.41654 1.08624 0.76238 0.77104 0.82418 0.89127 0.51999 0.53877 0.61221 -0.09300 0.01276 -0.01248 0.01585 0.00067 0.00080 0.00064 0.00099 0.00200 1.07786 0.91680 0.42179 0.42406 0.32983 1.08490 0.83152 0.83382 0.68918 0.89892 0.62969 0.63132 0.43340 -0.10844 0.01336 -0.00255 -0.00512 0.00264 0.00090 0.00105 0.00006 0.00007 1.07786 0.91681 0.35342 0.41496 0.40736 1.08525 0.72524 0.81980 0.80931 0.89571 0.48739 0.61299 0.59617 -0.09526 -0.00303 0.00423 0.01974 0.00057 0.00144 0.00036 0.00120 0.00116 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H H H C C F F F F F F -0.408235 -0.481454 0.311007 -0.275200 0.273637 -0.030420 -0.074722 0.228219 0.448460 0.222984 0.219141 0.232350 -0.019687 0.018475 0.019067 -0.125575 -0.109547 -0.106061 -0.104696 -0.105065 -0.132678 0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 54 55 56 57 58 59 60 61 62 63 O O O O O V V V V V -0.451915 -0.437724 -0.419022 -0.402280 -0.380206 -0.006187 0.030687 0.046501 0.049628 0.057616 1.740541 1.964162 2.090580 1.612746 1.956745 2.067684 0.165178 0.220013 1.122690 0.157685 9.794955845316D+02 8.3806 7.7405 -5.0045 12.4577 -97.7028 -119.2130 -98.9155 -25.7575 20.1175 11.0923 7.5743 -13.9359 6.3616 -25.7575 20.1175 11.0923 536.4837 671.4653 -298.1591 253.6950 251.6221 -150.5946 201.8868 207.9802 -117.3647 -37.7644 -3245.7598 -4166.8351 -1586.4128 -1577.4576 976.5957 -1708.5425 776.0308 888.8498 748.6972 -1374.6146 -890.4261 -924.0018 344.2102 355.9613 -542.3757 0 -982.3253612 7.636E-9 6.125E-6 5.6313274,-10.3610369,4.7297095,-19.1500453,14.9568329,8.2468548 C01 [X(C5H6B1F6N3)] 3.2971655 3.0453448 -1.9689272 -0.000003979 0.000011169 0.000002863 -0.000004249 0.000012934 0.000000242 0.000000396 0.000001095 0.000000780 0.000013808 -0.000019449 0.000007822 0.000010026 -0.000000601 0.000002547 -0.000008810 -0.000002103 0.000015218 -0.000006815 0.000012289 -0.000012025 -0.000005920 0.000000263 -0.000008091 -0.000000222 -0.000002341 -0.000000728 0.000003182 0.000002708 0.000004227 -0.000000134 -0.000000510 0.000002539 -0.000000008 -0.000002254 0.000005232 0.000002276 -0.000000776 -0.000002966 -0.000005630 -0.000005726 0.000006105 -0.000001111 0.000002381 -0.000001597 0.000001084 -0.000004628 -0.000001313 -0.000001924 -0.000003711 -0.000002636 -0.000002497 -0.000006677 -0.000002511 0.000005626 0.000000886 -0.000004407 0.000003958 0.000002380 -0.000011836 0.000000943 0.000002672 0.000000536 226.87501919999994 AuxInfo=1/0/N:1,2,4,14,15,8,19,20,21,16,17,18,7,6,5/E:(4,5)(7,8,9,10,11,12)/CRV:2.3,3.3,6.4,14.2/rA:21nCC3HC3NN2NB4HHHHHCCFFFFFF/rB:;s2;s2;s1s2;s5;s4s6;s4;s7;s1;s1;s1;s8;s8;s8;s15;s15;s15;s14;s14;s14;/rC:1.5823,.0223,-.0266;-.3126,-1.4394,.7808;.293,-2.0231,1.4521;-1.6587,-1.5015,.4956;.2007,-.4433,.0194;-.7035,.1317,-.7238;-1.8017,-.5154,-.4236;-2.8746,-2.4141,1.0135;-2.662,-.2474,-.8833;2.2319,-.8206,-.2554;1.6528,.7754,-.807;1.8445,.4534,.9382;-3.8832,-2.1169,.4193;-2.5286,-3.966,.6977;-3.1042,-2.1174,2.5913;-2.0225,-2.3884,3.3823;-3.3737,-.7953,2.8174;-4.134,-2.7952,3.1457;-3.4841,-4.8436,1.0767;-2.3484,-4.1776,-.6411;-1.3726,-4.4155,1.2755;