Gaussian 09 25-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,CHelpG) 184.94879999999995 0 1 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6138,-.4276,.367;-.6087,-1.4988,.9038;-.2035,-2.147,1.6607;-1.9012,-1.3466,.4266;.1789,-.6312,.2209;-.4903,.0668,-.6533;-1.7185,-.3774,-.5094;-2.4521,.0114,-1.0868;2.1322,-1.3582,.1406;1.914,.3482,-.3327;1.8286,-.1159,1.388;-3.3636,-1.979,.6949;-3.411,-3.5917,.4337;-3.8721,-1.7723,2.2341;-4.8849,-4.0337,.5101;-3.0594,-3.8453,-.5774;-2.491,-4.3354,1.4209;-5.3442,-2.2216,2.3045;-3.8538,-.7113,2.5241;-2.9514,-2.5158,3.2208;-5.6181,-3.6529,1.8088;-4.9741,-5.1205,.3654;-5.4091,-3.5661,-.3327;-1.4509,-4.0999,1.156;-2.5817,-5.4235,1.2909;-2.7122,-4.0055,2.9095;-5.732,-2.1275,3.3296;-5.9276,-1.5252,1.689;-1.9831,-1.9965,3.2356;-3.3371,-2.4349,4.2473;-6.6971,-3.7744,1.6553;-5.359,-4.366,2.5953;-3.5581,-4.5873,3.2811;-1.8476,-4.3574,3.4863;-4.0997,-1.38,-.0992; g09 Output=QHBbicyclo-H2_NBO.log NProcShared=3 Mem=12GB Chk=QHBbicyclo-H2_ESP.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 6/15=8,20=3,28=1,87=20/1,2 99/5=1,9=1/99 QHBbicyclo-H2 ESP (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 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 13 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17057 0.23409 0.23513 0.74097 0.43587 0.55354 0.55556 0.50407 0.11588 0.34734 0.34855 0.08521 -0.01292 0.01565 0.01216 0.01288 0.00736 0.00801 0.01739 0.01099 1.10438 0.88459 0.22670 0.20315 0.21224 0.75584 0.51022 0.48210 0.49658 0.47639 0.15806 0.26351 0.28923 0.66768 -0.00224 0.05991 0.06410 0.00987 0.01954 0.01062 0.01195 0.01936 0.26905 0.46883 0.01365 -0.09031 0.00478 0.01004 0.01151 1.10479 0.88425 0.25906 0.17730 0.17201 0.78706 0.58133 0.43422 0.42397 0.52574 0.16710 0.18987 0.18346 0.39825 -0.30975 0.10186 0.00991 0.01466 0.01617 0.01494 0.02280 0.01274 1.09539 0.89595 0.26130 0.26537 0.26163 0.87175 0.60320 0.60812 0.60159 0.60846 0.31443 0.38839 0.37380 -0.32189 -0.06121 -0.09310 -0.08686 0.01303 0.01232 0.00667 0.01215 0.01198 1.09588 0.89543 0.21786 0.26538 0.25530 0.92885 0.52026 0.60044 0.58262 0.82070 0.14426 0.33773 0.31330 -0.18253 0.08068 0.03790 0.03128 0.01136 0.01263 0.00943 0.01019 0.01590 1.09536 0.89584 0.24629 0.27261 0.27624 0.86871 0.57627 0.62187 0.62881 0.62844 0.26158 0.41363 0.43171 -0.38658 0.19167 -0.01776 0.01151 0.00707 0.01229 0.00451 0.01100 0.01180 0.26357 0.38016 -0.09325 -0.03449 0.01494 0.00978 0.01298 0.27005 0.47145 0.02393 -0.00621 0.00541 0.01111 0.00550 0.26937 0.46711 0.02314 0.00139 0.00372 0.00967 0.00868 0.27005 0.47154 0.02445 -0.00592 0.00338 0.00592 0.01272 1.13178 0.85476 0.14893 0.17642 0.17785 0.58639 0.34977 0.38733 0.39038 0.16662 0.08689 0.16700 0.19312 -0.34692 -0.02457 0.09225 0.10854 0.02410 0.01904 0.02073 0.02338 0.02269 1.10439 0.88497 0.19745 0.22821 0.20274 0.72418 0.48374 0.54043 0.48173 0.50670 0.23500 0.34612 0.33428 -0.54019 -0.03894 -0.04120 0.08636 0.01327 0.01201 0.00898 0.01241 0.01124 1.10439 0.88497 0.20017 0.20333 0.22492 0.72417 0.48961 0.48172 0.53467 0.50677 0.23220 0.35089 0.33236 -0.53866 -0.04498 0.10244 -0.04901 0.01102 0.01177 0.00932 0.01704 0.00876 1.10438 0.88496 0.21069 0.21219 0.20885 0.73725 0.51052 0.50331 0.50336 0.46340 0.23904 0.33832 0.27951 0.30281 -0.00405 0.06376 -0.02079 0.01226 0.01502 0.00776 0.01599 0.00882 0.27528 0.48826 0.08988 -0.05614 0.00500 0.00643 0.01082 1.10438 0.88491 0.21205 0.21224 0.20743 0.73470 0.50422 0.50249 0.50715 0.47213 0.30632 0.34844 0.21699 0.21354 0.00767 0.07089 -0.04307 0.01824 0.01076 0.00848 0.01820 0.00433 1.10438 0.88496 0.21100 0.20788 0.21283 0.73724 0.50812 0.50438 0.50469 0.46375 0.26344 0.25440 0.33911 0.30305 0.00477 -0.03049 0.06532 0.01122 0.01315 0.00981 0.01234 0.01330 0.27527 0.48825 0.08973 -0.05574 0.00437 0.01152 0.00636 1.10438 0.88491 0.21286 0.20672 0.21211 0.73470 0.50618 0.50423 0.50347 0.47242 0.30663 0.23129 0.33407 0.21374 0.01043 -0.05009 0.07567 0.01866 0.00715 0.00784 0.01215 0.01421 1.10435 0.88492 0.21349 0.21018 0.21137 0.73428 0.50423 0.50825 0.50935 0.47284 0.35264 0.26173 0.26827 -0.00430 0.05881 -0.06493 -0.05605 0.01184 0.00724 0.01705 0.01593 0.00638 0.27434 0.48936 0.07792 0.00337 0.00453 0.01214 0.00467 0.27473 0.48427 0.06839 -0.01908 0.00614 0.00627 0.00896 0.27618 0.48716 0.10463 0.02958 0.01126 0.00520 0.00509 0.27419 0.48497 0.07209 -0.02606 0.00469 0.01208 0.00457 1.10435 0.88490 0.21690 0.20943 0.20877 0.73365 0.50895 0.50672 0.50524 0.47007 0.36118 0.26149 0.26360 0.05061 0.05347 -0.02523 -0.01307 0.01165 0.01285 0.01187 0.00929 0.01255 0.27430 0.48932 0.07784 0.00330 0.00541 0.00457 0.01135 0.27470 0.48434 0.06834 -0.01912 0.00647 0.00755 0.00734 0.27615 0.48720 0.10395 0.02886 0.01041 0.00637 0.00476 0.27416 0.48495 0.07196 -0.02618 0.00569 0.00451 0.01114 0.27457 0.48845 0.05759 -0.02667 0.01208 0.00474 0.00483 0.27669 0.48602 0.08816 0.01370 0.00566 0.00784 0.00873 0.27655 0.48078 0.08236 0.00899 0.01029 0.00667 0.00539 0.27466 0.48881 0.06551 -0.01956 0.00945 0.00538 0.00666 0.26131 0.53863 0.34608 -0.04073 0.00424 0.00301 0.00405 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.387549 -0.923785 0.312451 -0.171720 0.357524 -0.004850 -0.062866 0.446314 0.218748 0.216912 0.217853 0.243509 0.206111 0.202152 -0.597368 0.180472 -0.522485 -0.598626 0.180233 -0.523727 -0.227867 0.133675 0.170334 0.080901 0.173463 -0.359247 0.133923 0.170389 0.082299 0.173776 0.184416 0.113199 0.128955 0.169080 -0.116601 0.00000 alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.369365 -0.352297 -0.333411 -0.311306 -0.284566 0.010904 0.031787 0.048198 0.051217 0.054429 1.379373 1.151755 1.335102 1.224455 1.310157 1.951813 0.151898 0.146443 0.142117 0.244263 6.174334340660D+02 9.1522 3.9088 -1.6580 10.0891 -121.8284 -110.7081 -99.1901 -22.9597 13.3403 3.7578 -11.2528 -0.1326 11.3854 -22.9597 13.3403 3.7578 900.2242 703.0920 -347.5307 313.9057 300.4147 -154.8106 269.6062 226.4908 -122.5574 -19.1984 -7163.7287 -4532.3383 -1789.4700 -2618.9453 1371.3380 -2452.9249 1043.5349 1242.5141 1031.8685 -2045.6422 -1449.3387 -1040.1336 405.8354 442.1320 -793.7377 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBbicyclo-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-620.2535468 RMSD=5.331e-09 Dipole=3.6007618,1.5378226,-0.6523167 Quadrupole=-8.3662017,-0.0985637,8.4647654,-17.0699497,9.918209,2.7938433 PG=C01 [X(C11H20B1N3)] 0 1.613806 -0.427568 0.367005 0 -0.608706 -1.498772 0.903808 0 -0.203465 -2.146982 1.660752 0 -1.901209 -1.346587 0.426625 0 0.178943 -0.63125 0.220859 0 -0.490323 0.06678 -0.653343 0 -1.718508 -0.377421 -0.509373 0 -2.452081 0.011409 -1.08682 0 2.132169 -1.35818 0.140565 0 1.913982 0.34817 -0.332688 0 1.828625 -0.115906 1.388016 0 -3.36363 -1.979035 0.694866 0 -3.410956 -3.591704 0.433685 0 -3.872052 -1.772279 2.234107 0 -4.884874 -4.033719 0.510137 0 -3.059401 -3.845261 -0.577421 0 -2.491015 -4.335397 1.420935 0 -5.344245 -2.221596 2.304445 0 -3.853799 -0.711285 2.524122 0 -2.951357 -2.515817 3.220805 0 -5.618077 -3.652881 1.808815 0 -4.97407 -5.120535 0.365362 0 -5.409074 -3.566098 -0.332679 0 -1.450943 -4.099905 1.156036 0 -2.581665 -5.423464 1.290889 0 -2.712167 -4.005518 2.909466 0 -5.73195 -2.127514 3.329596 0 -5.927559 -1.525233 1.688955 0 -1.983068 -1.996475 3.235595 0 -3.337084 -2.434891 4.247311 0 -6.697116 -3.774375 1.655289 0 -5.358987 -4.365994 2.5953 0 -3.558126 -4.587249 3.281085 0 -1.847593 -4.357368 3.48632 0 -4.099666 -1.380049 -0.099225 Gaussian 09 25-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) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6138,-.4276,.367;-.6087,-1.4988,.9038;-.2035,-2.147,1.6608;-1.9012,-1.3466,.4266;.1789,-.6312,.2209;-.4903,.0668,-.6533;-1.7185,-.3774,-.5094;-2.4521,.0114,-1.0868;2.1322,-1.3582,.1406;1.914,.3482,-.3327;1.8286,-.1159,1.388;-3.3636,-1.979,.6949;-3.411,-3.5917,.4337;-3.8721,-1.7723,2.2341;-4.8849,-4.0337,.5101;-3.0594,-3.8453,-.5774;-2.491,-4.3354,1.4209;-5.3442,-2.2216,2.3044;-3.8538,-.7113,2.5241;-2.9514,-2.5158,3.2208;-5.6181,-3.6529,1.8088;-4.9741,-5.1205,.3654;-5.4091,-3.5661,-.3327;-1.4509,-4.0999,1.156;-2.5817,-5.4235,1.2909;-2.7122,-4.0055,2.9095;-5.732,-2.1275,3.3296;-5.9276,-1.5252,1.689;-1.9831,-1.9965,3.2356;-3.3371,-2.4349,4.2473;-6.6971,-3.7744,1.6553;-5.359,-4.366,2.5953;-3.5581,-4.5872,3.2811;-1.8476,-4.3574,3.4863;-4.0997,-1.38,-.0992; NProcShared=3 Mem=12GB OldChk=QHBbicyclo-H2_ESP.chk Chk=QHBbicyclo-H2_NBO.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,29=2,38=1/1 2/12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,53=13/2 6/28=1,40=1,87=20/1,7 99/5=1,9=1/99 QHBbicyclo-H2 NBO Structure from the checkpoint file: "QHBbicyclo-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. C,0,1.613806,-0.427568,0.367005 C,0,-0.608706,-1.498772,0.903808 H,0,-0.203465,-2.146982,1.660752 C,0,-1.901209,-1.346587,0.426625 N,0,0.178943,-0.63125,0.220859 N,0,-0.490323,0.06678,-0.653343 N,0,-1.718508,-0.377421,-0.509373 H,0,-2.452081,0.011409,-1.08682 H,0,2.132169,-1.35818,0.140565 H,0,1.913982,0.34817,-0.332688 H,0,1.828625,-0.115906,1.388016 B,0,-3.36363,-1.979035,0.694866 C,0,-3.410956,-3.591704,0.433685 C,0,-3.872052,-1.772279,2.234107 C,0,-4.884874,-4.033719,0.510137 H,0,-3.059401,-3.845261,-0.577421 C,0,-2.491015,-4.335397,1.420935 C,0,-5.344245,-2.221596,2.304445 H,0,-3.853799,-0.711285,2.524122 C,0,-2.951357,-2.515817,3.220805 C,0,-5.618077,-3.652881,1.808815 H,0,-4.97407,-5.120535,0.365362 H,0,-5.409074,-3.566098,-0.332679 H,0,-1.450943,-4.099905,1.156036 H,0,-2.581665,-5.423464,1.290889 C,0,-2.712167,-4.005518,2.909466 H,0,-5.73195,-2.127514,3.329596 H,0,-5.927559,-1.525233,1.688955 H,0,-1.983068,-1.996475,3.235595 H,0,-3.337084,-2.434891,4.247311 H,0,-6.697116,-3.774375,1.655289 H,0,-5.358987,-4.365994,2.5953 H,0,-3.558126,-4.587249,3.281085 H,0,-1.847593,-4.357368,3.48632 H,0,-4.099666,-1.380049,-0.099225 Recover connectivity data from disk. (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 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 2.524915 0.000000 2.816494 1.075807 0.000000 3.633659 1.386156 2.246338 0.000000 1.456598 1.356247 2.125317 2.209316 0.000000 2.390157 2.211264 3.215286 2.270360 1.303607 0.000000 3.445993 2.118058 3.183731 1.359689 2.048899 1.313956 0.000000 4.340247 3.105041 4.155006 2.106687 3.007544 2.009841 1.011318 0.000000 1.089043 2.848632 2.896267 4.043526 2.085657 3.088408 4.026415 4.939392 0.000000 1.086943 3.362153 3.831862 4.243164 2.067858 2.441860 3.708461 4.443493 1.784154 0.000000 1.088919 2.843828 2.886008 4.043576 2.085494 3.094841 4.031207 4.946258 1.786482 1.784229 0.000000 5.223927 2.804267 3.308744 1.615741 3.819821 3.776098 2.592641 2.822622 5.558464 5.858749 5.559786 0.000000 5.938387 3.529020 3.725710 2.705538 4.657999 4.805854 3.753046 4.026636 5.983376 6.668201 6.359648 1.634367 0.000000 5.948862 3.534675 3.731979 2.707845 4.665370 4.812026 3.756336 4.028203 6.372210 6.675547 5.996429 1.634168 2.600853 0.000000 7.433549 4.986637 5.176802 4.016206 6.107595 6.122079 4.943055 4.983153 7.518908 8.132389 7.822468 2.563208 1.540668 3.018608 0.000000 5.866126 3.702156 4.006238 2.931363 4.631845 4.680811 3.718674 3.937287 5.801162 6.509938 6.454752 2.279050 1.100099 3.586411 2.133225 0.000000 5.764673 3.443392 3.174832 3.204607 4.721182 5.261612 4.470842 5.018473 5.645972 6.664457 6.038582 2.615545 1.540790 3.022927 2.578977 2.134648 0.000000 7.442223 4.990951 5.181460 4.018252 6.113603 6.127457 4.946162 4.985138 7.831004 8.138798 7.531523 2.563672 3.019031 1.540839 2.591207 4.020193 3.659189 0.000000 5.884586 3.711628 4.016413 2.935253 4.644829 4.691976 3.724651 3.940305 6.475464 6.523121 5.825389 2.278954 3.586482 1.100068 4.019679 4.480228 4.025964 2.133243 0.000000 5.774571 3.448314 3.181307 3.205831 4.727584 5.266452 4.472905 5.019141 6.055596 6.670926 5.653929 2.615047 3.022714 1.540812 3.659267 4.025620 2.600446 2.579185 2.134503 0.000000 8.048701 5.527479 5.622071 4.587434 6.727355 6.796467 5.595469 5.642274 8.253183 8.793541 8.254734 3.020790 2.601174 2.601181 1.539217 3.503991 3.224096 1.539224 3.503902 3.224597 0.000000 8.088514 5.697674 5.768772 4.867126 6.835796 6.931810 5.819018 5.899670 8.043910 8.822657 8.506985 3.545576 2.187537 3.989670 1.100039 2.486186 2.810025 3.507267 5.035547 4.362279 2.156921 0.000000 7.724039 5.370872 5.752045 4.219939 6.336061 6.123295 4.880488 4.702243 7.872052 8.303532 8.200543 2.785401 2.140197 3.488354 1.097175 2.378822 3.490280 2.960796 4.327834 4.446427 2.153418 1.758626 0.000000 4.847816 2.745701 2.371676 2.883668 3.944953 4.643049 4.086816 4.789111 4.624600 5.772728 5.165426 2.892946 2.149816 3.527300 3.494774 2.378414 1.098807 4.472660 4.373571 3.003972 4.241575 3.752236 4.262396 0.000000 6.588969 4.409717 4.065460 4.222665 5.633049 6.188419 5.426650 5.933644 6.330088 7.493904 6.901468 3.582011 2.185833 3.985713 2.801024 2.491895 1.099554 4.348690 5.034265 3.509367 3.552887 2.583015 3.752336 1.746003 0.000000 6.162782 3.838097 3.362593 3.727206 5.193535 5.849257 5.083198 5.672182 6.175986 7.132140 6.169496 3.071724 2.605579 2.605532 3.237010 3.507796 1.540601 3.236706 3.507675 1.540569 3.127315 3.582169 4.240036 2.161969 2.155781 0.000000 8.101043 5.703279 5.774908 4.869462 6.844100 6.939264 5.823077 5.902310 8.520925 8.831852 8.060930 3.545813 3.989632 2.187581 3.507207 5.035668 4.361352 1.100046 2.486352 2.809682 2.156962 4.280098 3.947915 5.190540 4.994388 3.580852 0.000000 7.734637 5.376556 5.757831 4.223374 6.343806 6.130612 4.885307 4.705863 8.208814 8.311826 7.888926 2.787092 3.489885 2.140872 2.961301 4.329587 4.447324 1.097271 2.379180 3.490788 2.153377 3.948067 2.919068 5.191631 5.152637 4.240307 1.758610 0.000000 4.860842 2.752056 2.381128 2.884331 3.953070 4.648564 4.088534 4.789034 5.188623 5.780744 4.634554 2.891636 3.526233 2.149768 4.472020 4.372138 3.003591 3.495029 2.378559 1.098871 4.241777 5.190769 5.189780 3.005352 3.985531 2.161990 3.752349 4.263001 0.000000 6.602835 4.415810 4.073420 4.224190 5.641621 6.195064 5.429458 5.934692 6.923684 7.503034 6.343328 3.581672 3.985902 2.185918 4.349526 5.034311 3.509438 2.801592 2.491424 1.099568 3.554250 4.996192 5.152580 3.985697 4.271142 2.155741 2.583034 3.752762 1.746178 0.000000 9.051642 6.543075 6.694471 5.514027 7.695259 7.655621 6.404030 6.314400 9.278398 9.751843 9.281384 3.906122 3.510631 3.510613 2.159364 4.268839 4.249818 2.159349 4.268705 4.250355 1.096657 2.538690 2.377908 5.279920 4.448507 4.184042 2.539094 2.377392 5.280203 4.450012 0.000000 8.312421 5.800627 5.690062 5.077027 7.089073 7.342142 6.229029 6.416367 8.437422 9.148362 8.436975 3.645637 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0.00290 0.00007 0.00030 0.00398 0.00237 0.00075 -0.00492 -0.00013 0.00078 -0.00163 -0.00206 -0.00025 0.00029 -0.00558 -0.00280 -0.00228 -0.00483 -0.00015 -0.00104 0.00237 0.00282 -0.00028 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 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 13 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 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 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 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 21 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 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 H 1S 2S 3S 4S 5PX 5PY 5PZ 26 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 27 H 1S 2S 3S 4S 5PX 5PY 5PZ 28 H 1S 2S 3S 4S 5PX 5PY 5PZ 29 H 1S 2S 3S 4S 5PX 5PY 5PZ 30 H 1S 2S 3S 4S 5PX 5PY 5PZ 31 H 1S 2S 3S 4S 5PX 5PY 5PZ 32 H 1S 2S 3S 4S 5PX 5PY 5PZ 33 H 1S 2S 3S 4S 5PX 5PY 5PZ 34 H 1S 2S 3S 4S 5PX 5PY 5PZ 35 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17057 0.23409 0.23513 0.74097 0.43587 0.55354 0.55556 0.50407 0.11588 0.34734 0.34855 0.08521 -0.01292 0.01565 0.01216 0.01288 0.00736 0.00801 0.01739 0.01099 1.10438 0.88459 0.22670 0.20315 0.21224 0.75584 0.51022 0.48210 0.49658 0.47639 0.15806 0.26351 0.28923 0.66768 -0.00224 0.05991 0.06410 0.00987 0.01954 0.01062 0.01195 0.01936 0.26905 0.46883 0.01365 -0.09031 0.00478 0.01004 0.01151 1.10479 0.88425 0.25906 0.17730 0.17201 0.78706 0.58133 0.43422 0.42397 0.52574 0.16710 0.18987 0.18346 0.39824 -0.30975 0.10186 0.00991 0.01466 0.01617 0.01494 0.02280 0.01274 1.09539 0.89595 0.26130 0.26537 0.26163 0.87175 0.60320 0.60812 0.60159 0.60846 0.31443 0.38839 0.37380 -0.32189 -0.06121 -0.09310 -0.08686 0.01303 0.01232 0.00667 0.01215 0.01198 1.09588 0.89543 0.21786 0.26538 0.25530 0.92885 0.52026 0.60044 0.58262 0.82070 0.14426 0.33773 0.31330 -0.18253 0.08068 0.03790 0.03128 0.01136 0.01263 0.00943 0.01019 0.01590 1.09536 0.89584 0.24629 0.27261 0.27624 0.86871 0.57627 0.62187 0.62881 0.62844 0.26158 0.41363 0.43171 -0.38657 0.19167 -0.01776 0.01151 0.00707 0.01229 0.00451 0.01100 0.01180 0.26357 0.38016 -0.09325 -0.03449 0.01494 0.00978 0.01298 0.27005 0.47145 0.02393 -0.00621 0.00541 0.01111 0.00550 0.26937 0.46711 0.02314 0.00139 0.00372 0.00967 0.00868 0.27005 0.47154 0.02445 -0.00592 0.00338 0.00592 0.01272 1.13178 0.85476 0.14893 0.17642 0.17785 0.58639 0.34977 0.38733 0.39038 0.16662 0.08689 0.16700 0.19312 -0.34692 -0.02457 0.09225 0.10854 0.02410 0.01904 0.02073 0.02338 0.02269 1.10439 0.88497 0.19745 0.22821 0.20274 0.72418 0.48374 0.54043 0.48173 0.50670 0.23500 0.34612 0.33428 -0.54019 -0.03894 -0.04120 0.08636 0.01327 0.01201 0.00898 0.01241 0.01124 1.10439 0.88497 0.20017 0.20333 0.22492 0.72417 0.48961 0.48172 0.53467 0.50677 0.23220 0.35089 0.33236 -0.53866 -0.04498 0.10244 -0.04901 0.01102 0.01177 0.00932 0.01704 0.00876 1.10438 0.88496 0.21069 0.21219 0.20885 0.73725 0.51052 0.50331 0.50336 0.46340 0.23904 0.33832 0.27951 0.30281 -0.00405 0.06376 -0.02079 0.01226 0.01502 0.00776 0.01599 0.00882 0.27528 0.48826 0.08988 -0.05614 0.00500 0.00643 0.01082 1.10438 0.88491 0.21205 0.21224 0.20743 0.73470 0.50422 0.50249 0.50715 0.47213 0.30632 0.34844 0.21699 0.21354 0.00767 0.07089 -0.04307 0.01824 0.01076 0.00848 0.01820 0.00433 1.10438 0.88496 0.21100 0.20788 0.21283 0.73724 0.50812 0.50438 0.50469 0.46375 0.26344 0.25440 0.33911 0.30305 0.00477 -0.03049 0.06532 0.01122 0.01315 0.00981 0.01234 0.01330 0.27527 0.48825 0.08973 -0.05574 0.00437 0.01152 0.00636 1.10438 0.88491 0.21286 0.20672 0.21211 0.73470 0.50618 0.50423 0.50347 0.47242 0.30663 0.23129 0.33407 0.21374 0.01043 -0.05009 0.07567 0.01866 0.00715 0.00784 0.01215 0.01421 1.10435 0.88492 0.21349 0.21018 0.21137 0.73428 0.50423 0.50825 0.50935 0.47284 0.35264 0.26173 0.26827 -0.00430 0.05881 -0.06493 -0.05605 0.01184 0.00724 0.01705 0.01593 0.00638 0.27434 0.48936 0.07792 0.00337 0.00453 0.01214 0.00467 0.27473 0.48427 0.06839 -0.01908 0.00614 0.00627 0.00896 0.27618 0.48716 0.10463 0.02958 0.01126 0.00520 0.00509 0.27419 0.48497 0.07209 -0.02606 0.00469 0.01208 0.00457 1.10435 0.88490 0.21690 0.20943 0.20877 0.73365 0.50895 0.50672 0.50524 0.47007 0.36118 0.26149 0.26360 0.05061 0.05347 -0.02523 -0.01307 0.01165 0.01285 0.01187 0.00929 0.01255 0.27430 0.48932 0.07784 0.00330 0.00541 0.00457 0.01135 0.27470 0.48434 0.06834 -0.01912 0.00647 0.00755 0.00734 0.27615 0.48720 0.10395 0.02886 0.01041 0.00637 0.00476 0.27416 0.48495 0.07196 -0.02618 0.00569 0.00451 0.01114 0.27457 0.48845 0.05759 -0.02667 0.01208 0.00474 0.00483 0.27669 0.48602 0.08816 0.01370 0.00566 0.00784 0.00873 0.27655 0.48078 0.08236 0.00899 0.01029 0.00667 0.00539 0.27466 0.48881 0.06551 -0.01956 0.00945 0.00538 0.00666 0.26131 0.53863 0.34608 -0.04073 0.00424 0.00301 0.00405 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.387549 -0.923785 0.312451 -0.171719 0.357524 -0.004850 -0.062866 0.446314 0.218748 0.216912 0.217853 0.243508 0.206111 0.202152 -0.597369 0.180472 -0.522485 -0.598626 0.180233 -0.523727 -0.227867 0.133675 0.170334 0.080901 0.173463 -0.359247 0.133923 0.170389 0.082299 0.173776 0.184416 0.113199 0.128955 0.169080 -0.116600 0.00000 alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.369365 -0.352297 -0.333411 -0.311306 -0.284566 0.010904 0.031787 0.048198 0.051217 0.054429 1.379373 1.151755 1.335102 1.224455 1.310157 1.951813 0.151898 0.146443 0.142117 0.244263 6.174334340060D+02 9.1522 3.9088 -1.6580 10.0891 -121.8284 -110.7081 -99.1901 -22.9597 13.3403 3.7578 -11.2528 -0.1326 11.3854 -22.9597 13.3403 3.7578 900.2242 703.0920 -347.5307 313.9057 300.4147 -154.8106 269.6062 226.4908 -122.5574 -19.1984 -7163.7287 -4532.3383 -1789.4700 -2618.9453 1371.3379 -2452.9248 1043.5348 1242.5141 1031.8685 -2045.6422 -1449.3387 -1040.1336 405.8353 442.1319 -793.7377 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 QHBbicyclo-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-620.2535468 RMSD=6.225e-09 Dipole=3.6007618,1.5378226,-0.6523166 Quadrupole=-8.3662027,-0.098563,8.4647657,-17.0699491,9.9182082,2.7938427 PG=C01[X(C11H20B1N3)] 0 1.613806 -0.427568 0.367005 0 -0.608706 -1.498772 0.903808 0 -0.203465 -2.146982 1.660752 0 -1.901209 -1.346587 0.426625 0 0.178943 -0.63125 0.220859 0 -0.490323 0.06678 -0.653343 0 -1.718508 -0.377421 -0.509373 0 -2.452081 0.011409 -1.08682 0 2.132169 -1.35818 0.140565 0 1.913982 0.34817 -0.332688 0 1.828625 -0.115906 1.388016 0 -3.36363 -1.979035 0.694866 0 -3.410956 -3.591704 0.433685 0 -3.872052 -1.772279 2.234107 0 -4.884874 -4.033719 0.510137 0 -3.059401 -3.845261 -0.577421 0 -2.491015 -4.335397 1.420935 0 -5.344245 -2.221596 2.304445 0 -3.853799 -0.711285 2.524122 0 -2.951357 -2.515817 3.220805 0 -5.618077 -3.652881 1.808815 0 -4.97407 -5.120535 0.365362 0 -5.409074 -3.566098 -0.332679 0 -1.450943 -4.099905 1.156036 0 -2.581665 -5.423464 1.290889 0 -2.712167 -4.005518 2.909466 0 -5.73195 -2.127514 3.329596 0 -5.927559 -1.525233 1.688955 0 -1.983068 -1.996475 3.235595 0 -3.337084 -2.434891 4.247311 0 -6.697116 -3.774375 1.655289 0 -5.358987 -4.365994 2.5953 0 -3.558126 -4.587249 3.281085 0 -1.847593 -4.357368 3.48632 0 -4.099666 -1.380049 -0.099225 Gaussian 16 GINC-IRENE3362 ZOUBRITL QHBbicyclo-H2 DZ ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 184.94879999999995 0 1 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.5703,.1492,-.0484;-.3577,-1.1825,.8943;.2014,-1.5661,1.7301;-1.676,-1.3748,.5196;.2034,-.3537,-.0205;-.6384,.0062,-.949;-1.7454,-.6136,-.6023;-2.5707,-.4931,-1.1737;2.2595,-.6934,-.0309;1.6982,.7191,-.9651;1.736,.789,.8173;-2.9359,-2.2699,1.0974;-3.2519,-3.7231,.5973;-3.6459,-1.9539,2.4654;-4.7835,-3.8172,.3798;-2.7658,-3.9529,-.3555;-2.6915,-4.703,1.66;-5.1743,-2.0604,2.2293;-3.4447,-.9427,2.8392;-3.0848,-2.9502,3.513;-5.6469,-3.3658,1.5691;-5.0537,-4.8443,.1047;-5.0338,-3.1962,-.4898;-1.5962,-4.6491,1.6168;-2.9541,-5.7322,1.3859;-3.1398,-4.4317,3.1054;-5.7047,-1.9208,3.1795;-5.4718,-1.219,1.5899;-2.0379,-2.6795,3.7023;-3.6096,-2.8156,4.4671;-6.6778,-3.2308,1.2247;-5.6919,-4.1601,2.3156;-4.1489,-4.8175,3.2571;-2.5022,-5.006,3.7859;-3.8584,-1.8441,.4974; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=QHBbicyclo-H2.log NProcShared=64 Mem=60GB Chk=QHBbicyclo-H2_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=300,8=10,18=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=10,18=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 QHBbicyclo-H2 DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4567 1.0888 1.0869 1.0892 1.0762 1.3839 1.356 1.3575 1.65 1.304 1.3152 1.011 1.569 1.5733 1.18 1.5499 1.094 1.5503 1.5502 1.0967 1.5507 1.5374 1.097 1.0975 1.0975 1.097 1.5374 1.5373 1.0971 1.0979 1.5376 1.0979 1.0971 1.0952 1.091 1.0909 1.0952 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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.0539 107.9174 109.2911 110.1701 110.2143 110.148 130.9675 121.7879 107.2439 101.2228 135.0655 123.6769 127.7535 119.7926 112.4504 103.0403 116.0423 125.1466 118.811 122.9986 122.6934 102.8982 111.8542 90.8379 90.9656 107.458 112.4975 107.1053 107.7023 114.5196 107.6782 107.3839 113.502 107.1654 107.2248 114.5461 107.1965 115.3771 109.5993 107.5872 109.3008 108.5854 105.9612 107.6247 109.5877 115.3109 105.9661 108.6193 109.3087 115.2672 109.6341 107.6461 109.3572 108.5052 106.0126 115.2759 107.6454 109.6133 108.5006 109.3675 106.0196 114.1367 108.7563 109.8017 108.6473 109.6935 105.4299 114.1327 109.7572 108.7753 109.6926 108.6495 105.4619 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|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 55.6381 -125.0925 175.3117 -5.4188 -64.9058 114.3637 179.5253 -2.6633 -0.1678 177.6436 -0.2825 -179.5966 179.4448 0.1308 0.1688 -179.721 -177.9738 2.1364 -92.0554 68.7113 168.3548 85.3647 -113.8686 -14.225 -179.4016 -0.0265 -0.0952 179.8019 -135.9503 -17.5739 100.5482 61.4289 179.8052 -62.0727 -29.9477 88.4286 -153.4493 135.7662 17.4393 -100.7083 -61.5513 -179.8783 61.9741 29.7389 -88.5881 153.2643 -51.7152 -175.5793 69.6444 -173.144 62.9919 -51.7844 67.1234 -56.7407 -171.517 -69.2354 175.9684 52.1523 171.7275 56.9313 -66.8848 51.9815 -62.8147 173.3692 51.8816 175.7672 -69.3461 174.195 -61.9195 52.9672 -66.9973 56.8882 171.7749 -51.8339 69.3933 -175.7229 67.168 -171.6048 -56.7211 -174.0083 -52.7812 62.1026 44.2193 165.6982 -79.4101 168.24 -70.2811 44.6107 -76.5997 44.8792 159.771 -44.426 79.1646 -165.919 76.4225 -159.9869 -45.0705 -168.3887 -44.7981 70.1183 -44.3353 -165.8744 79.3524 -168.3665 70.0944 -44.6788 76.4258 -45.1133 -159.8866 44.2748 -79.3507 165.8372 -76.4879 159.8866 45.0746 168.2931 44.6676 -70.1445 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|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|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 14 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00124 0.00296 0.00486 0.00523 0.00749 0.00993 0.01259 0.01686 0.01823 0.01969 0.02108 0.02262 0.02296 0.02366 0.03172 0.03466 0.03725 0.03876 0.04068 0.04075 0.04440 0.04479 0.04622 0.04658 0.04765 0.04780 0.04893 0.05010 0.05154 0.05281 0.05329 0.06494 0.06558 0.07111 0.07463 0.07690 0.07864 0.08192 0.08668 0.08728 0.08738 0.08770 0.08798 0.08955 0.09603 0.09988 0.10247 0.12535 0.12568 0.15413 0.15877 0.15982 0.16002 0.16011 0.16136 0.16212 0.18698 0.19990 0.21783 0.22828 0.24047 0.24294 0.24980 0.25180 0.25780 0.26118 0.26467 0.26758 0.27455 0.28205 0.28335 0.28767 0.28875 0.30246 0.33909 0.33957 0.34002 0.34012 0.34014 0.34042 0.34093 0.34188 0.34211 0.34261 0.34352 0.34456 0.34788 0.34919 0.34965 0.35175 0.35709 0.36679 0.37509 0.45825 0.46369 0.48441 0.54408 0.60869 0.64186 -2.62737968e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75185 2.05971 2.05581 2.06028 2.03574 2.62314 2.56580 2.57224 3.05660 2.47106 2.48877 1.91262 3.09262 3.09260 2.33928 2.91351 2.08099 2.91320 2.91374 2.08096 2.91333 2.91058 2.08093 2.07522 2.07903 2.07997 2.91308 2.91063 2.08095 2.07544 2.91301 2.07914 2.07999 2.07469 2.06770 2.06603 2.07577 1.90444 1.88297 1.90837 1.92298 1.92154 1.92298 2.28982 2.11940 1.87397 1.76024 2.41574 2.10719 2.23079 2.08759 1.96478 1.79297 2.03282 2.17350 2.07686 1.96733 1.96921 1.81289 1.83983 1.93860 1.93892 1.87610 1.94670 1.93572 1.85920 1.98533 1.86052 1.87682 1.94695 1.93501 1.85907 1.98541 1.86032 2.01168 1.93592 1.87187 1.89221 1.88983 1.85550 1.88219 1.93504 2.01527 1.83552 1.89710 1.88996 2.01151 1.93576 1.87260 1.89227 1.88960 1.85525 2.01524 1.88200 1.93506 1.89719 1.88995 1.83565 2.00009 1.90078 1.91028 1.90076 1.91030 1.83428 2.00804 1.90317 1.90381 1.90319 1.90378 1.83384 0.97676 -2.17267 3.06594 -0.08350 -1.12582 2.00794 -3.14099 -0.00439 -0.00084 3.13576 -0.00800 3.14097 3.13486 0.00065 0.00086 3.13868 -3.13688 0.00095 -1.03554 1.04608 -3.13563 2.10035 -2.10122 0.00026 -3.13500 -0.00012 -0.00049 -3.13854 -2.99137 -0.95942 1.11153 1.13658 -3.11466 -1.04371 -0.96510 1.06685 3.13779 2.99299 0.96063 -1.10977 -1.13614 3.11468 1.04428 0.96533 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-0.00019 -0.00013 -0.00030 -0.00022 -0.00012 -0.00029 -0.00022 -0.00014 -0.00031 -0.00023 -0.00057 -0.00062 -0.00061 -0.00054 -0.00059 -0.00059 -0.00059 -0.00064 -0.00064 -0.00047 -0.00045 -0.00044 -0.00046 -0.00044 -0.00043 -0.00048 -0.00047 -0.00045 0.00044 0.00048 0.00050 0.00040 0.00045 0.00047 0.00041 0.00046 0.00047 0.00037 0.00039 0.00035 0.00047 0.00049 0.00045 0.00046 0.00047 0.00044 2.75184 2.05971 2.05580 2.06027 2.03574 2.62310 2.56581 2.57227 3.05652 2.47108 2.48877 1.91262 3.09263 3.09257 2.33922 2.91351 2.08100 2.91323 2.91377 2.08095 2.91329 2.91063 2.08093 2.07522 2.07906 2.07997 2.91302 2.91066 2.08096 2.07543 2.91295 2.07918 2.08000 2.07468 2.06771 2.06602 2.07577 1.90448 1.88295 1.90833 1.92295 1.92156 1.92301 2.28985 2.11937 1.87396 1.76025 2.41582 2.10711 2.23077 2.08760 1.96479 1.79295 2.03282 2.17349 2.07687 1.96729 1.96916 1.81306 1.83981 1.93864 1.93883 1.87612 1.94672 1.93568 1.85915 1.98534 1.86054 1.87676 1.94691 1.93507 1.85901 1.98546 1.86037 2.01177 1.93590 1.87185 1.89219 1.88982 1.85547 1.88223 1.93504 2.01524 1.83550 1.89706 1.89001 2.01158 1.93578 1.87252 1.89223 1.88965 1.85524 2.01521 1.88201 1.93511 1.89707 1.89001 1.83569 2.00020 1.90072 1.91029 1.90069 1.91027 1.83431 2.00790 1.90319 1.90385 1.90327 1.90381 1.83383 0.97812 -2.17157 3.06728 -0.08241 -1.12448 2.00901 -3.14076 -0.00371 -0.00115 3.13590 -0.00821 3.14101 3.13513 0.00117 0.00089 3.13896 -3.13720 0.00088 -1.03628 1.04524 -3.13651 2.10012 -2.10155 -0.00010 -3.13526 -0.00060 -0.00022 -3.13851 -2.99138 -0.95947 1.11150 1.13667 -3.11460 -1.04364 -0.96491 1.06701 3.13797 2.99292 0.96068 -1.10978 -1.13632 3.11463 1.04417 0.96513 -1.06710 -3.13757 -0.96234 -3.12073 1.14328 -3.05098 1.07381 -0.94536 1.18779 -0.97061 -2.98978 -1.20883 3.07356 0.91613 2.95710 0.95631 -1.20112 0.91349 -1.08731 3.03845 0.96115 3.11934 -1.14462 3.05026 -1.07473 0.94449 -1.18874 0.96945 2.98868 -0.91759 1.20720 -3.07505 1.20011 -2.95828 -0.95735 -3.03967 -0.91488 1.08605 0.75674 2.89016 -1.39656 2.93803 -1.21174 0.78472 -1.33904 0.79437 2.79083 -0.72823 1.41586 -2.87355 1.38875 -2.75034 -0.75657 -2.90915 -0.76505 1.22872 -0.75591 -2.88935 1.39740 -2.93692 1.21283 -0.78360 1.34049 -0.79295 -2.78938 0.72910 -1.41495 2.87444 -1.38758 2.75155 0.75776 2.91009 0.76604 -1.22776 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.001761 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.266124e-07 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4562 1.0899 1.0879 1.0903 1.0773 1.3881 1.3578 1.3612 1.6175 1.3076 1.317 1.0121 1.6365 1.6365 1.2379 1.5418 1.1012 1.5416 1.5419 1.1012 1.5417 1.5402 1.1012 1.0982 1.1002 1.1007 1.5415 1.5402 1.1012 1.0983 1.5415 1.1002 1.1007 1.0979 1.0942 1.0933 1.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.1163 107.8863 109.3416 110.1784 110.0964 110.1789 131.197 121.4324 107.3706 100.8545 138.4119 120.7331 127.8148 119.6104 112.5735 102.7294 116.4721 124.5325 118.9951 112.7199 112.8275 103.8711 105.4143 111.0737 111.092 107.4924 111.5375 110.9085 106.5245 113.7509 106.5998 107.5338 111.5522 110.868 106.517 113.7554 106.5883 115.2605 110.9203 107.2501 108.4156 108.2793 106.3123 107.8414 110.8697 115.4664 105.1677 108.696 108.2867 115.251 110.9112 107.292 108.4191 108.2661 106.2982 115.465 107.8306 110.871 108.7011 108.2861 105.1751 114.5967 108.9064 109.4511 108.9054 109.4522 105.0965 115.0525 109.0435 109.0801 109.0447 109.0785 105.0715 -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|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 55.9642 -124.4851 175.6652 -4.784 -64.5044 115.0463 -179.9656 -0.2515 -0.048 179.6661 -0.4586 179.9643 179.6141 0.037 0.0491 179.8334 -179.7302 0.0542 -59.332 59.9359 -179.6584 120.3413 -120.3908 0.0149 -179.6224 -0.0068 -0.0284 -179.8252 -171.3927 -54.9706 63.6857 65.1211 -178.4567 -59.8004 -55.2962 61.1259 179.7822 171.4859 55.04 -63.5849 -65.0963 178.4578 59.8329 55.3091 -61.1368 -179.7617 -55.156 -178.8211 65.4854 -174.8251 61.5098 -54.1837 68.0382 -55.6269 -171.3204 -69.2785 176.084 52.4752 169.4129 54.7755 -68.8333 52.3201 -62.3174 174.0738 55.0743 178.7293 -65.5749 174.7783 -61.5667 54.1291 -68.1015 55.5535 171.2493 -52.5671 69.1842 -176.1749 68.7684 -169.4803 -54.8394 -174.1528 -52.4015 62.2394 43.3908 165.6296 -79.9821 168.3674 -69.3938 44.9945 -76.6876 45.5511 159.9394 -41.6977 81.1489 -164.6171 79.5961 -157.5573 -43.3233 -166.6542 -43.8076 70.4264 -43.3358 -165.575 80.0366 -168.2961 69.4646 -44.9238 76.7806 -45.4586 -159.847 41.753 -81.093 164.6732 -79.5298 157.6243 43.3905 166.7095 43.8636 -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|-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|-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 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 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2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66210 0.58668 0.76064 0.76521 0.58043 0.13352 0.35616 0.36191 0.00920 0.00511 0.00641 0.01221 0.00811 1.99614 0.68531 0.72662 0.66232 0.68675 0.43715 0.17854 0.28673 0.31147 0.00626 0.01317 0.00713 0.00807 0.01311 0.52093 0.26983 0.00218 0.00499 0.00578 1.99696 0.70224 0.82878 0.58712 0.56967 0.54639 0.13036 0.16538 0.16666 0.00923 0.00971 0.01076 0.01421 0.00747 1.99701 0.78788 0.83791 0.83881 0.82922 0.72861 0.32641 0.41164 0.39967 0.01613 0.01394 0.00822 0.01533 0.01366 1.99726 0.83991 0.70833 0.82720 0.80038 0.81868 0.17927 0.40779 0.37825 0.01350 0.01514 0.01113 0.01225 0.01868 1.99695 0.78455 0.79379 0.85946 0.86902 0.77837 0.29773 0.45302 0.47210 0.00844 0.01598 0.00501 0.01247 0.01495 0.49865 0.12869 0.00970 0.00587 0.00800 0.52422 0.27417 0.00277 0.00587 0.00239 0.52243 0.27119 0.00186 0.00452 0.00474 0.52409 0.27214 0.00160 0.00301 0.00640 1.99721 0.50777 0.48393 0.55324 0.55828 0.19318 0.09345 0.15717 0.16019 0.01287 0.00877 0.00941 0.01207 0.01085 1.99723 0.64308 0.65519 0.74185 0.66693 0.58301 0.23039 0.35125 0.25854 0.00832 0.00731 0.00546 0.00737 0.00656 1.99723 0.64306 0.66289 0.66784 0.73321 0.58308 0.23910 0.26692 0.33420 0.00649 0.00683 0.00579 0.01069 0.00522 1.99688 0.65106 0.69426 0.69359 0.68590 0.56540 0.27789 0.30457 0.29102 0.00791 0.00963 0.00508 0.01052 0.00563 0.53516 0.40583 0.00265 0.00340 0.00592 1.99691 0.65013 0.69320 0.69382 0.68532 0.56932 0.30751 0.31921 0.25718 0.01167 0.00661 0.00515 0.01246 0.00287 1.99688 0.65104 0.69436 0.68440 0.69490 0.56549 0.29055 0.27623 0.30684 0.00742 0.00872 0.00633 0.00796 0.00831 0.53517 0.40577 0.00231 0.00630 0.00336 1.99691 0.65013 0.69512 0.68235 0.69480 0.56938 0.30942 0.26043 0.31423 0.01245 0.00473 0.00475 0.00785 0.00898 1.99686 0.64963 0.69701 0.69142 0.69354 0.56891 0.31165 0.28241 0.28781 0.00746 0.00461 0.01109 0.01067 0.00383 0.53268 0.38384 0.00221 0.00658 0.00232 0.53174 0.36597 0.00311 0.00326 0.00481 0.53395 0.39054 0.00613 0.00267 0.00250 0.53164 0.37579 0.00234 0.00657 0.00221 1.99686 0.64897 0.70355 0.68973 0.68834 0.56868 0.33055 0.27738 0.27321 0.00755 0.00842 0.00715 0.00600 0.00834 0.53267 0.38377 0.00275 0.00224 0.00612 0.53169 0.36595 0.00334 0.00401 0.00382 0.53389 0.39042 0.00561 0.00324 0.00246 0.53164 0.37576 0.00287 0.00219 0.00607 0.53302 0.36569 0.00650 0.00230 0.00236 0.53374 0.36123 0.00290 0.00413 0.00457 0.53280 0.35157 0.00542 0.00346 0.00276 0.53321 0.37119 0.00500 0.00271 0.00344 0.51405 0.73060 0.00215 0.00143 0.00200 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.243934 -0.018798 0.196293 0.255050 -0.224428 -0.027776 -0.361825 0.349081 0.190572 0.195249 0.192753 0.241621 -0.162505 -0.162562 -0.199329 0.047032 -0.211352 -0.199466 0.047090 -0.211542 -0.216911 0.072366 0.091124 0.064196 0.081442 -0.214733 0.072447 0.091194 0.064385 0.081480 0.090141 0.093434 0.103990 0.084456 -0.250236 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.362504 -0.345996 -0.326805 -0.303610 -0.276741 0.021539 0.096338 0.155803 0.167617 0.172166 1.364527 1.141865 1.323843 1.213162 1.295740 2.090370 1.587142 1.089365 1.062690 1.095027 6.158546492855D+02 9.1105 4.0096 -1.7586 10.1080 -119.9121 -109.0113 -97.4096 -22.9488 13.3750 3.8069 -11.1344 -0.2337 11.3681 -22.9488 13.3750 3.8069 882.9813 690.7569 -341.7977 308.5770 296.3725 -152.9861 264.2008 222.7136 -120.7309 -19.5772 -7018.2714 -4445.1473 -1747.2535 -2575.0189 1348.3881 -2411.1829 1026.8039 1220.9822 1015.0382 -2007.0258 -1418.9598 -1018.7800 401.0969 436.4580 -779.5666 0 -620.1213119 5.601E-9 2.183E-5 -8.2781669,-0.1737294,8.4518963,-17.0618751,9.9439951,2.8303621 C01 [X(C11H20B1N3)] 3.5843593 1.5774949 -0.6918773 -0.000000604 -0.000000848 0.000005421 -0.000076804 0.000054695 0.000055599 -0.000001402 -0.000012747 0.000005561 0.000034703 -0.000091358 0.000048139 -0.000008500 -0.000024622 -0.000056018 0.000006602 0.000056419 0.000003468 0.000036639 -0.000014951 -0.000012248 0.000003494 0.000000972 0.000002249 0.000006557 0.000001513 -0.000010868 -0.000001286 0.000008056 0.000009606 -0.000009854 -0.000013694 0.000007205 -0.000033564 0.000074676 -0.000004658 0.000016450 -0.000015158 -0.000013446 0.000037698 -0.000010310 -0.000015130 0.000010511 -0.000008616 0.000003320 -0.000000798 0.000000344 -0.000004259 -0.000024558 0.000015462 0.000009634 -0.000018498 -0.000006878 -0.000002066 -0.000004520 -0.000000891 -0.000005033 -0.000037720 0.000003670 -0.000011425 -0.000020323 -0.000007616 0.000001848 0.000004040 -0.000001870 -0.000006539 -0.000003032 -0.000002151 -0.000007852 0.000017006 0.000002681 0.000002937 0.000008065 -0.000007490 -0.000002200 -0.000007896 0.000012306 -0.000012442 -0.000002315 -0.000000825 0.000000858 0.000005942 0.000003891 0.000001158 0.000030361 0.000001948 -0.000015842 -0.000000490 -0.000006251 0.000008012 0.000005615 0.000009693 -0.000011080 0.000002784 -0.000002342 0.000003902 0.000004005 -0.000004048 -0.000004341 0.000000187 -0.000004362 0.000003494 0.000021508 -0.000009299 0.000023037 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6173,-.4123,.3622;-.5995,-1.4997,.9021;-.1901,-2.1499,1.6572;-1.8964,-1.3491,.4307;.1847,-.6288,.2166;-.4894,.0734,-.6566;-1.7178,-.3766,-.5048;-2.4562,.0095,-1.0792;2.1376,-1.3597,.222;1.9264,.3016,-.3983;1.8233,-.0153,1.3565;-3.3616,-1.9802,.6976;-3.4121,-3.5945,.4335;-3.8698,-1.7756,2.2397;-4.8892,-4.0301,.5067;-3.06,-3.8499,-.5782;-2.4945,-4.3425,1.421;-5.3447,-2.2202,2.3056;-3.8489,-.715,2.5351;-2.9507,-2.525,3.2248;-5.6227,-3.6506,1.8068;-4.9866,-5.1167,.3567;-5.411,-3.5546,-.3346;-1.4528,-4.1035,1.1603;-2.5817,-5.4318,1.2891;-2.7184,-4.0163,2.9109;-5.7381,-2.1262,3.3298;-5.9242,-1.5214,1.6875;-1.9779,-2.0111,3.2354;-3.3306,-2.444,4.2546;-6.7033,-3.7702,1.6535;-5.3654,-4.3671,2.5927;-3.5697,-4.5951,3.2788;-1.8571,-4.3752,3.4904;-4.0941,-1.3761,-.0967; Gaussian 16 GINC-IRENE3362 ZOUBRITL QHBbicyclo-H2 DZ 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6173,-.4123,.3622;-.5995,-1.4997,.9021;-.19,-2.1499,1.6572;-1.8964,-1.3491,.4307;.1847,-.6288,.2166;-.4894,.0734,-.6566;-1.7178,-.3766,-.5048;-2.4562,.0095,-1.0792;2.1376,-1.3597,.222;1.9264,.3016,-.3983;1.8233,-.0153,1.3565;-3.3616,-1.9802,.6976;-3.4121,-3.5945,.4335;-3.8698,-1.7756,2.2397;-4.8892,-4.0301,.5067;-3.06,-3.8499,-.5782;-2.4945,-4.3425,1.421;-5.3447,-2.2202,2.3056;-3.8489,-.715,2.5351;-2.9507,-2.525,3.2248;-5.6227,-3.6506,1.8068;-4.9867,-5.1167,.3567;-5.411,-3.5546,-.3346;-1.4528,-4.1035,1.1603;-2.5817,-5.4318,1.2891;-2.7184,-4.0163,2.9109;-5.7381,-2.1262,3.3298;-5.9242,-1.5214,1.6875;-1.9779,-2.0111,3.2354;-3.3306,-2.444,4.2546;-6.7033,-3.7702,1.6535;-5.3654,-4.3671,2.5927;-3.5697,-4.5951,3.2788;-1.8571,-4.3752,3.4904;-4.0941,-1.3761,-.0967; QHBbicyclo-H2 DZ 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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4562 1.0899 1.0879 1.0903 1.0773 1.3881 1.3578 1.3612 1.6175 1.3076 1.317 1.0121 1.6365 1.6365 1.2379 1.5418 1.1012 1.5416 1.5419 1.1012 1.5417 1.5402 1.1012 1.0982 1.1002 1.1007 1.5415 1.5402 1.1012 1.0983 1.5415 1.1002 1.1007 1.0979 1.0942 1.0933 1.0984 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|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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.1163 107.8863 109.3416 110.1784 110.0964 110.1789 131.197 121.4324 107.3706 100.8545 138.4119 120.7331 127.8148 119.6104 112.5735 102.7294 116.4721 124.5325 118.9951 112.7199 112.8275 103.8711 105.4143 111.0737 111.092 107.4924 111.5375 110.9085 106.5245 113.7509 106.5998 107.5338 111.5522 110.868 106.517 113.7554 106.5883 115.2605 110.9203 107.2501 108.4156 108.2793 106.3123 107.8414 110.8697 115.4664 105.1677 108.696 108.2867 115.251 110.9112 107.292 108.4191 108.2661 106.2982 115.465 107.8306 110.871 108.7011 108.2861 105.1751 114.5967 108.9064 109.4511 108.9054 109.4522 105.0965 115.0525 109.0435 109.0801 109.0447 109.0785 105.0715 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|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|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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 55.9642 -124.4851 175.6652 -4.784 -64.5044 115.0463 -179.9656 -0.2515 -0.048 179.6661 -0.4586 179.9643 179.6141 0.037 0.0491 179.8334 -179.7302 0.0542 -59.332 59.9359 -179.6584 120.3413 -120.3908 0.0149 -179.6224 -0.0068 -0.0284 -179.8252 -171.3927 -54.9706 63.6857 65.1211 -178.4567 -59.8004 -55.2962 61.1259 179.7822 171.4859 55.04 -63.5849 -65.0963 178.4578 59.8329 55.3091 -61.1368 -179.7617 -55.156 -178.8211 65.4854 -174.8251 61.5098 -54.1837 68.0382 -55.6269 -171.3204 -69.2785 176.084 52.4752 169.4129 54.7755 -68.8333 52.3201 -62.3174 174.0738 55.0743 178.7293 -65.5749 174.7783 -61.5667 54.1291 -68.1015 55.5535 171.2493 -52.5671 69.1842 -176.1749 68.7684 -169.4803 -54.8394 -174.1528 -52.4015 62.2394 43.3908 165.6296 -79.9821 168.3674 -69.3938 44.9945 -76.6876 45.5511 159.9394 -41.6977 81.1489 -164.6171 79.5961 -157.5573 -43.3233 -166.6542 -43.8076 70.4264 -43.3358 -165.575 80.0366 -168.2961 69.4646 -44.9238 76.7806 -45.4586 -159.847 41.753 -81.093 164.6732 -79.5298 157.6243 43.3905 166.7095 43.8636 -70.3702 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|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|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|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|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. 0.00015 0.00144 0.00236 0.00437 0.00578 0.00802 0.00924 0.01164 0.01544 0.01593 0.01720 0.01819 0.01970 0.02050 0.02718 0.03395 0.03498 0.03726 0.03827 0.03871 0.03934 0.04011 0.04100 0.04131 0.04226 0.04515 0.04713 0.04748 0.04996 0.05094 0.05313 0.05532 0.05766 0.06024 0.06097 0.06115 0.07162 0.07172 0.07383 0.07654 0.07748 0.07758 0.08045 0.08734 0.09109 0.09187 0.09335 0.10619 0.10881 0.11046 0.11102 0.13682 0.13823 0.15410 0.15759 0.15928 0.18219 0.18499 0.19055 0.19192 0.19449 0.19864 0.20267 0.23212 0.23767 0.25169 0.25242 0.25766 0.26377 0.26967 0.27085 0.27163 0.28151 0.30356 0.32059 0.32165 0.32217 0.32355 0.32361 0.32567 0.32904 0.33052 0.33135 0.33294 0.33385 0.33846 0.34151 0.35127 0.35405 0.35649 0.36056 0.36460 0.38543 0.39304 0.41609 0.48019 0.49872 0.51203 0.59753 Angle between NR and scaled steps= 1.53 degrees. Angle between quadratic step and forces= 78.27 degrees. 1 2 3 0.00900535 0.00017493 0.00000005 0.00016936 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75185 2.05971 2.05581 2.06028 2.03574 2.62314 2.56580 2.57224 3.05660 2.47106 2.48877 1.91262 3.09262 3.09260 2.33928 2.91351 2.08099 2.91320 2.91374 2.08096 2.91333 2.91058 2.08093 2.07522 2.07903 2.07997 2.91308 2.91063 2.08095 2.07544 2.91301 2.07914 2.07999 2.07469 2.06770 2.06603 2.07577 1.90444 1.88297 1.90837 1.92298 1.92154 1.92298 2.28982 2.11940 1.87397 1.76024 2.41574 2.10719 2.23079 2.08759 1.96478 1.79297 2.03282 2.17350 2.07686 1.96733 1.96921 1.81289 1.83983 1.93860 1.93892 1.87610 1.94670 1.93572 1.85920 1.98533 1.86052 1.87682 1.94695 1.93501 1.85907 1.98541 1.86032 2.01168 1.93592 1.87187 1.89221 1.88983 1.85550 1.88219 1.93504 2.01527 1.83552 1.89710 1.88996 2.01151 1.93576 1.87260 1.89227 1.88960 1.85525 2.01524 1.88200 1.93506 1.89719 1.88995 1.83565 2.00009 1.90078 1.91028 1.90076 1.91030 1.83428 2.00804 1.90317 1.90381 1.90319 1.90378 1.83384 0.97676 -2.17267 3.06594 -0.08350 -1.12582 2.00794 -3.14099 -0.00439 -0.00084 3.13576 -0.00800 3.14097 3.13486 0.00065 0.00086 3.13868 -3.13688 0.00095 -1.03554 1.04608 -3.13563 2.10035 -2.10122 0.00026 -3.13500 -0.00012 -0.00049 -3.13854 -2.99137 -0.95942 1.11153 1.13658 -3.11466 -1.04371 -0.96510 1.06685 3.13779 2.99299 0.96063 -1.10977 -1.13614 3.11468 1.04428 0.96533 -1.06704 -3.13743 -0.96265 -3.12102 1.14294 -3.05127 1.07355 -0.94568 1.18749 -0.97087 -2.99010 -1.20914 3.07325 0.91586 2.95681 0.95601 -1.20137 0.91316 -1.08764 3.03816 0.96123 3.11942 -1.14450 3.05046 -1.07454 0.94473 -1.18860 0.96959 2.98886 -0.91747 1.20749 -3.07483 1.20024 -2.95799 -0.95713 -3.03954 -0.91458 1.08628 0.75731 2.89078 -1.39595 2.93857 -1.21115 0.78530 -1.33845 0.79502 2.79147 -0.72776 1.41632 -2.87311 1.38921 -2.74989 -0.75613 -2.90866 -0.76459 1.22917 -0.75635 -2.88983 1.39690 -2.93732 1.21239 -0.78407 1.34007 -0.79340 -2.78986 0.72873 -1.41534 2.87409 -1.38806 2.75106 0.75731 2.90963 0.76556 -1.22819 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00007 0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00000 0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 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 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 -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 -0.00001 -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 0.00001 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 0.00000 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 0.00000 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 -0.00004 0.00019 -0.00003 -0.00017 0.00003 -0.00016 0.00008 0.00014 -0.00012 -0.00001 -0.00004 -0.00001 0.00018 -0.00018 -0.00019 0.00000 0.00000 -0.00003 0.00007 -0.00000 -0.00009 0.00008 0.00001 0.00001 0.00005 0.00002 -0.00008 0.00004 0.00001 -0.00001 -0.00005 0.00008 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00105 -0.00028 -0.00073 -0.00020 0.00007 0.00009 0.00004 -0.00006 0.00002 -0.00003 0.00022 -0.00019 -0.00010 0.00009 0.00003 -0.00006 0.00004 -0.00003 -0.00000 -0.00043 0.00012 0.00011 0.00001 0.00012 0.00008 0.00007 0.00002 -0.00011 -0.00002 -0.00004 0.00007 -0.00003 -0.00006 0.00002 -0.00005 0.00005 0.00006 0.00013 -0.00003 -0.00002 0.00001 -0.00003 -0.00006 0.00009 0.00006 -0.00008 -0.00006 -0.00006 0.00004 0.00007 -0.00001 -0.00010 -0.00002 0.00007 -0.00001 -0.00006 0.00000 0.00014 -0.00017 0.00002 0.00006 0.00009 -0.00007 0.00002 -0.00007 -0.00006 0.00009 -0.00011 0.00001 0.00001 0.00011 0.00000 -0.00003 0.03821 0.04316 0.03841 0.04336 0.03793 0.04288 0.00030 0.00064 -0.00007 0.00027 0.00455 -0.00011 0.00488 0.00021 -0.00009 0.00138 -0.00036 0.00111 -0.00121 -0.00143 -0.00120 -0.00082 -0.00104 -0.00080 -0.00449 -0.00026 0.00022 -0.00117 -0.00017 -0.00013 -0.00010 -0.00006 -0.00002 0.00001 -0.00022 -0.00019 -0.00016 0.00033 0.00045 0.00039 -0.00012 -0.00001 -0.00006 0.00007 0.00018 0.00013 0.00045 0.00037 0.00047 0.00039 0.00031 0.00041 0.00034 0.00026 0.00037 0.00035 0.00034 0.00029 0.00036 0.00035 0.00030 0.00036 0.00035 0.00030 0.00001 0.00002 -0.00005 -0.00011 -0.00009 -0.00016 -0.00004 -0.00002 -0.00009 -0.00016 -0.00041 -0.00026 -0.00014 -0.00039 -0.00025 -0.00014 -0.00039 -0.00025 -0.00058 -0.00067 -0.00059 -0.00053 -0.00061 -0.00054 -0.00061 -0.00070 -0.00062 -0.00055 -0.00047 -0.00048 -0.00053 -0.00045 -0.00047 -0.00061 -0.00053 -0.00055 0.00038 0.00046 0.00043 0.00035 0.00044 0.00040 0.00034 0.00043 0.00039 0.00043 0.00040 0.00037 0.00059 0.00056 0.00053 0.00059 0.00056 0.00053 -0.00004 0.00019 -0.00003 -0.00017 0.00003 -0.00016 0.00008 0.00014 -0.00012 -0.00001 -0.00005 -0.00001 0.00018 -0.00018 -0.00019 0.00000 0.00000 -0.00003 0.00007 -0.00000 -0.00009 0.00008 0.00001 0.00001 0.00005 0.00002 -0.00008 0.00004 0.00001 -0.00001 -0.00005 0.00008 0.00001 -0.00002 0.00002 -0.00001 0.00002 0.00105 -0.00028 -0.00073 -0.00020 0.00007 0.00009 0.00004 -0.00006 0.00002 -0.00003 0.00022 -0.00019 -0.00010 0.00009 0.00003 -0.00006 0.00004 -0.00003 -0.00000 -0.00043 0.00012 0.00011 0.00001 0.00012 0.00008 0.00007 0.00002 -0.00011 -0.00002 -0.00004 0.00007 -0.00003 -0.00006 0.00002 -0.00005 0.00005 0.00006 0.00013 -0.00003 -0.00002 0.00001 -0.00003 -0.00006 0.00009 0.00006 -0.00008 -0.00006 -0.00006 0.00004 0.00007 -0.00001 -0.00010 -0.00002 0.00007 -0.00001 -0.00006 0.00000 0.00014 -0.00017 0.00002 0.00006 0.00009 -0.00007 0.00002 -0.00007 -0.00006 0.00009 -0.00011 0.00001 0.00001 0.00011 0.00000 -0.00003 0.03821 0.04316 0.03841 0.04336 0.03793 0.04288 0.00030 0.00064 -0.00007 0.00027 0.00455 -0.00011 0.00488 0.00021 -0.00009 0.00138 -0.00036 0.00111 -0.00121 -0.00143 -0.00120 -0.00082 -0.00104 -0.00080 -0.00449 -0.00026 0.00022 -0.00117 -0.00017 -0.00013 -0.00010 -0.00006 -0.00002 0.00001 -0.00022 -0.00019 -0.00016 0.00033 0.00045 0.00039 -0.00012 -0.00001 -0.00006 0.00007 0.00018 0.00013 0.00045 0.00037 0.00047 0.00039 0.00031 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3.03846 0.96123 3.11944 -1.14454 3.05035 -1.07463 0.94457 -1.18863 0.96957 2.98877 -0.91763 1.20708 -3.07510 1.20009 -2.95838 -0.95737 -3.03968 -0.91497 1.08604 0.75673 2.89011 -1.39654 2.93804 -1.21177 0.78477 -1.33907 0.79432 2.79085 -0.72831 1.41585 -2.87360 1.38868 -2.75035 -0.75660 -2.90927 -0.76512 1.22863 -0.75598 -2.88936 1.39733 -2.93697 1.21283 -0.78366 1.34041 -0.79298 -2.78947 0.72916 -1.41494 2.87446 -1.38747 2.75163 0.75784 2.91022 0.76613 -1.22766 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000069 0.000010 0.080271 0.009006 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.316277e-06 0.000000 2.527560 0.000000 2.821871 1.077265 0.000000 3.637142 1.388105 2.248815 0.000000 1.456215 1.357762 2.128276 2.212627 0.000000 2.390016 2.217316 3.222770 2.277164 1.307630 0.000000 3.446149 2.119254 3.186304 1.361168 2.050203 1.317003 0.000000 4.341607 3.106575 4.157692 2.106909 3.010141 2.012742 1.012113 0.000000 1.089949 2.823800 2.846382 4.039403 2.085216 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3.636605 4.349290 2.260237 4.354840 3.925359 2.610057 2.359632 6.239831 6.257136 6.243351 1.237893 2.380659 2.380904 2.835467 2.724076 3.696137 2.836806 2.724656 3.695901 3.336654 3.872193 2.556705 3.999388 4.544868 4.231824 3.873819 2.560042 3.998060 4.545033 3.949987 4.218406 4.693704 5.183266 0.000000 1.2648758 0.3614094 0.3422331 1 -620.121311903 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111111 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=2412574042. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 6.52D+01 2.54D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 4.89D+00 4.85D-01. 105 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 9.67D-02 4.28D-02. 105 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 6.92D-04 3.27D-03. 105 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 4.59D-06 1.79D-04. 105 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 2.09D-08 1.33D-05. 84 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 9.88D-11 9.92D-07. 11 vectors produced by pass 7 Test12= 1.42D-14 1.00D-09 XBig12= 4.54D-13 5.43D-08. 3 vectors produced by pass 8 Test12= 1.42D-14 1.00D-09 XBig12= 1.95D-15 3.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 728 with 108 vectors. Isotropic polarizability for W= 0.000000 162.84 Bohr**3. 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3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 16 H 1S 2S 3PX 3PY 3PZ 17 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 21 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 24 H 1S 2S 3PX 3PY 3PZ 25 H 1S 2S 3PX 3PY 3PZ 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 H 1S 2S 3PX 3PY 3PZ 28 H 1S 2S 3PX 3PY 3PZ 29 H 1S 2S 3PX 3PY 3PZ 30 H 1S 2S 3PX 3PY 3PZ 31 H 1S 2S 3PX 3PY 3PZ 32 H 1S 2S 3PX 3PY 3PZ 33 H 1S 2S 3PX 3PY 3PZ 34 H 1S 2S 3PX 3PY 3PZ 35 H 1S 2S 3PX 3PY 3PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 H 1S|2S|3PX|3PY|3PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 H 1S|2S|3PX|3PY|3PZ|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|16 H 1S|2S|3PX|3PY|3PZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ 1.99623 0.66210 0.58668 0.76064 0.76521 0.58043 0.13352 0.35616 0.36191 0.00920 0.00511 0.00641 0.01221 0.00811 1.99614 0.68531 0.72662 0.66232 0.68675 0.43715 0.17854 0.28673 0.31147 0.00626 0.01317 0.00713 0.00807 0.01311 0.52093 0.26983 0.00218 0.00499 0.00578 1.99696 0.70224 0.82878 0.58712 0.56967 0.54639 0.13036 0.16538 0.16666 0.00923 0.00971 0.01076 0.01421 0.00747 1.99701 0.78788 0.83791 0.83881 0.82922 0.72861 0.32641 0.41164 0.39967 0.01613 0.01394 0.00822 0.01533 0.01366 1.99726 0.83991 0.70833 0.82720 0.80038 0.81868 0.17927 0.40779 0.37825 0.01350 0.01514 0.01113 0.01225 0.01868 1.99695 0.78455 0.79379 0.85945 0.86902 0.77837 0.29773 0.45302 0.47210 0.00844 0.01598 0.00501 0.01247 0.01495 0.49865 0.12869 0.00970 0.00587 0.00800 0.52422 0.27417 0.00277 0.00587 0.00239 0.52243 0.27119 0.00186 0.00452 0.00474 0.52409 0.27214 0.00160 0.00301 0.00640 1.99721 0.50777 0.48393 0.55324 0.55828 0.19318 0.09345 0.15717 0.16019 0.01287 0.00877 0.00941 0.01207 0.01085 1.99723 0.64308 0.65519 0.74185 0.66693 0.58301 0.23039 0.35125 0.25854 0.00832 0.00731 0.00546 0.00737 0.00656 1.99723 0.64306 0.66289 0.66784 0.73321 0.58308 0.23910 0.26692 0.33420 0.00649 0.00683 0.00579 0.01069 0.00522 1.99688 0.65106 0.69426 0.69359 0.68590 0.56540 0.27789 0.30457 0.29102 0.00791 0.00963 0.00508 0.01052 0.00563 0.53516 0.40583 0.00265 0.00340 0.00592 1.99691 0.65013 0.69320 0.69382 0.68532 0.56932 0.30751 0.31921 0.25718 0.01167 0.00661 0.00515 0.01246 0.00287 1.99688 0.65104 0.69436 0.68440 0.69490 0.56549 0.29055 0.27623 0.30684 0.00742 0.00872 0.00633 0.00796 0.00831 0.53517 0.40577 0.00231 0.00630 0.00336 1.99691 0.65013 0.69512 0.68235 0.69480 0.56938 0.30942 0.26043 0.31423 0.01245 0.00473 0.00475 0.00785 0.00898 1.99686 0.64963 0.69701 0.69142 0.69354 0.56891 0.31165 0.28241 0.28781 0.00746 0.00461 0.01109 0.01067 0.00383 0.53268 0.38384 0.00221 0.00658 0.00232 0.53174 0.36597 0.00311 0.00326 0.00481 0.53395 0.39054 0.00613 0.00267 0.00250 0.53164 0.37579 0.00234 0.00657 0.00221 1.99686 0.64897 0.70355 0.68973 0.68834 0.56868 0.33055 0.27738 0.27321 0.00755 0.00842 0.00715 0.00600 0.00834 0.53267 0.38377 0.00275 0.00224 0.00612 0.53169 0.36595 0.00334 0.00401 0.00382 0.53389 0.39042 0.00561 0.00324 0.00246 0.53164 0.37576 0.00287 0.00219 0.00607 0.53302 0.36569 0.00650 0.00230 0.00236 0.53374 0.36123 0.00290 0.00413 0.00457 0.53280 0.35157 0.00542 0.00346 0.00276 0.53321 0.37119 0.00500 0.00271 0.00344 0.51405 0.73060 0.00215 0.00143 0.00200 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.243934 -0.018798 0.196293 0.255050 -0.224428 -0.027776 -0.361824 0.349081 0.190572 0.195249 0.192753 0.241620 -0.162505 -0.162562 -0.199329 0.047032 -0.211352 -0.199466 0.047090 -0.211543 -0.216911 0.072366 0.091124 0.064197 0.081442 -0.214733 0.072447 0.091194 0.064386 0.081480 0.090141 0.093434 0.103990 0.084456 -0.250236 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 17 18 20 21 26 C C C N N N B C C C C C C C C 0.334640 0.177495 0.255050 -0.224428 -0.027776 -0.012743 -0.008615 -0.115473 -0.115472 -0.035840 -0.065714 -0.035825 -0.065677 -0.033336 -0.026286 -0.00000 186.958 18.951 153.612 -4.820 -18.542 147.962 170.469 7.707 153.134 2.095 -20.208 152.037 -14.6449 -0.0008 -0.0007 -0.0006 7.8682 8.6696 33.7454 47.9291 69.1760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.6825 47.9077 69.1408 81.2454 154.1624 181.0322 218.4755 232.0083 255.5310 329.5911 336.7053 346.5189 388.9470 408.5037 411.3823 500.6262 526.1188 601.0181 684.8844 687.3339 710.3243 714.7522 746.3173 770.3360 779.2930 795.8549 830.0538 834.4774 837.9510 859.0202 881.7412 899.1613 942.9099 951.0857 973.8265 1017.7494 1021.6780 1050.7147 1071.5645 1090.0422 1095.6161 1098.9273 1100.5964 1127.8738 1140.2499 1148.1056 1150.0125 1161.5509 1161.9347 1182.3749 1225.3739 1240.8844 1248.4287 1264.7379 1296.8706 1321.3455 1322.3350 1334.6059 1343.5207 1353.1327 1366.4002 1385.7868 1393.9306 1400.0913 1401.9862 1411.1097 1411.6397 1462.6522 1465.0524 1491.4510 1493.3790 1494.5523 1496.1864 1509.2581 1511.6596 1520.7314 1529.7906 1546.7800 1606.9921 2319.7222 2999.0954 2999.7464 3009.5845 3010.3673 3019.8316 3022.1866 3044.1155 3046.9362 3050.9484 3054.9615 3063.8498 3065.3102 3104.4298 3105.3669 3133.2846 3200.2300 3226.0231 3337.7391 3673.9929 2.2703 1.3958 3.1147 3.4435 2.4433 3.1796 3.3209 5.2953 2.0170 2.7934 3.1488 2.9116 2.0878 2.3137 3.7952 2.1658 3.0434 4.3616 3.7520 5.2300 4.6939 1.7875 2.4234 1.5800 3.9287 1.4458 1.4359 2.8237 2.4952 1.4180 1.5405 1.9303 1.5269 2.8047 1.7276 1.7103 1.8482 3.4471 1.8699 1.7240 3.1646 1.8340 1.8196 1.4596 1.5649 1.5245 1.2591 1.0432 1.3211 1.6095 1.7832 1.6680 1.9271 1.4015 1.2153 1.5649 4.7670 1.8818 1.2458 1.3444 1.3374 1.3687 1.3312 1.3758 1.6317 1.4696 3.3913 1.4512 2.1948 1.9969 1.1186 1.0907 1.1192 1.0900 1.0901 1.0994 1.5483 1.0868 3.6550 1.0846 1.0728 1.0730 1.0638 1.0638 1.0733 1.0742 1.1004 1.1008 1.0705 1.0815 1.0872 1.0975 1.0325 1.0972 1.0895 1.1077 1.1070 1.1002 1.0836 0.0015 0.0019 0.0088 0.0134 0.0342 0.0614 0.0934 0.1679 0.0776 0.1788 0.2103 0.2060 0.1861 0.2275 0.3784 0.3198 0.4963 0.9283 1.0369 1.4558 1.3954 0.5380 0.7953 0.5524 1.4057 0.5395 0.5829 1.1585 1.0323 0.6165 0.7057 0.9195 0.7999 1.4948 0.9653 1.0437 1.1367 2.2422 1.2651 1.2069 2.2381 1.3050 1.2986 1.0940 1.1987 1.1840 0.9811 0.8293 1.0509 1.3257 1.5775 1.5133 1.7696 1.3208 1.2042 1.6098 4.9111 1.9749 1.3249 1.4504 1.4712 1.5487 1.5240 1.5890 1.8897 1.7242 3.9817 1.8291 2.7756 2.6171 1.4699 1.4354 1.4761 1.4629 1.4676 1.4980 2.1348 1.5321 5.5612 3.4388 5.6853 5.6886 5.6771 5.6801 5.7668 5.7805 6.0076 6.0211 5.8710 5.9470 6.0130 6.0760 5.8630 6.2341 6.3020 6.6838 6.7876 7.2215 8.6175 0.0664 0.4167 1.3427 1.6581 0.0863 1.3300 0.3197 3.7984 0.0677 1.0479 2.0973 2.0562 2.1394 3.2511 2.4988 4.1895 3.2249 0.0221 1.9093 4.3806 5.1506 7.3724 5.7155 37.8057 4.3192 53.3739 19.6815 0.0348 0.7183 0.5650 1.5931 1.4271 6.8826 10.7463 2.4470 0.4822 0.1593 28.7032 13.8685 7.8656 69.4093 1.1406 5.0279 0.0153 1.4921 28.5997 14.0563 0.0682 0.3972 47.2185 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AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6173,-.4123,.3622;-.5995,-1.4997,.9021;-.1901,-2.1499,1.6572;-1.8964,-1.3491,.4307;.1847,-.6288,.2166;-.4894,.0734,-.6566;-1.7178,-.3766,-.5048;-2.4562,.0095,-1.0792;2.1376,-1.3597,.222;1.9264,.3016,-.3983;1.8233,-.0153,1.3565;-3.3616,-1.9802,.6976;-3.4121,-3.5945,.4335;-3.8698,-1.7756,2.2397;-4.8892,-4.0301,.5067;-3.06,-3.8499,-.5782;-2.4945,-4.3425,1.421;-5.3447,-2.2202,2.3056;-3.8489,-.715,2.5351;-2.9507,-2.525,3.2248;-5.6227,-3.6506,1.8068;-4.9866,-5.1167,.3567;-5.411,-3.5546,-.3346;-1.4528,-4.1035,1.1603;-2.5817,-5.4318,1.2891;-2.7184,-4.0163,2.9109;-5.7381,-2.1262,3.3298;-5.9242,-1.5214,1.6875;-1.9779,-2.0111,3.2354;-3.3306,-2.444,4.2546;-6.7033,-3.7702,1.6535;-5.3654,-4.3671,2.5927;-3.5697,-4.5951,3.2788;-1.8571,-4.3752,3.4904;-4.0941,-1.3761,-.0967; Gaussian 16 GINC-IRENE3362 ZOUBRITL QHBbicyclo-H2 ES64L-G16RevC.01 22-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=6,ReadFC) Pop=(Regular,Orbitals=20,CHelpG) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6173,-.4123,.3622;-.5995,-1.4997,.9021;-.19,-2.1499,1.6572;-1.8964,-1.3491,.4307;.1847,-.6288,.2166;-.4894,.0734,-.6566;-1.7178,-.3766,-.5048;-2.4562,.0095,-1.0792;2.1376,-1.3597,.222;1.9264,.3016,-.3983;1.8233,-.0153,1.3565;-3.3616,-1.9802,.6976;-3.4121,-3.5945,.4335;-3.8698,-1.7756,2.2397;-4.8892,-4.0301,.5067;-3.06,-3.8499,-.5782;-2.4945,-4.3425,1.421;-5.3447,-2.2202,2.3056;-3.8489,-.715,2.5351;-2.9507,-2.525,3.2248;-5.6227,-3.6506,1.8068;-4.9867,-5.1167,.3567;-5.411,-3.5546,-.3346;-1.4528,-4.1035,1.1603;-2.5817,-5.4318,1.2891;-2.7184,-4.0163,2.9109;-5.7381,-2.1262,3.3298;-5.9242,-1.5214,1.6875;-1.9779,-2.0111,3.2354;-3.3306,-2.444,4.2546;-6.7033,-3.7702,1.6535;-5.3654,-4.3671,2.5927;-3.5697,-4.5951,3.2788;-1.8571,-4.3752,3.4904;-4.0941,-1.3761,-.0967; NProcShared=64 Mem=60GB OldChk=QHBbicyclo-H2_DZ.chk Chk=QHBbicyclo-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=6,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/15=8,20=3,28=1,96=20/1,2 7/30=1/1,2,3,16 1/6=300,8=6,18=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=2,14=-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=6,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 QHBbicyclo-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "QHBbicyclo-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 5 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00151 0.00236 0.00437 0.00580 0.00803 0.00925 0.01167 0.01544 0.01595 0.01720 0.01819 0.01977 0.02050 0.02718 0.03396 0.03499 0.03726 0.03827 0.03871 0.03934 0.04013 0.04099 0.04131 0.04226 0.04516 0.04713 0.04751 0.04997 0.05096 0.05313 0.05543 0.05767 0.06024 0.06101 0.06125 0.07162 0.07174 0.07383 0.07654 0.07749 0.07758 0.08046 0.08736 0.09111 0.09186 0.09335 0.10621 0.10881 0.11047 0.11123 0.13712 0.13868 0.15506 0.15772 0.15928 0.18348 0.18499 0.19056 0.19196 0.19457 0.19864 0.20414 0.23219 0.23769 0.25180 0.25243 0.25781 0.26377 0.26969 0.27092 0.27163 0.28259 0.30384 0.32059 0.32170 0.32217 0.32356 0.32361 0.32581 0.32904 0.33053 0.33135 0.33296 0.33385 0.33978 0.34152 0.35133 0.35466 0.35647 0.36100 0.36493 0.38568 0.39310 0.41668 0.48035 0.50147 0.51206 0.59735 -3.51965791e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75257 2.05799 2.05403 2.05776 2.03298 2.61946 2.56294 2.56944 3.05331 2.46346 2.48302 1.91111 3.08851 3.08813 2.33831 2.91144 2.07889 2.91167 2.91176 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-0.00000 0.00002 -0.00003 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -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 -0.00001 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 0.00056 0.00067 0.00054 0.00066 0.00055 0.00066 -0.00000 0.00003 0.00000 0.00004 0.00011 0.00000 0.00011 -0.00000 -0.00000 0.00001 -0.00003 -0.00002 0.00022 0.00021 0.00019 0.00026 0.00025 0.00023 -0.00010 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00004 -0.00003 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00003 0.00003 0.00003 -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 2.75257 2.05799 2.05402 2.05776 2.03298 2.61945 2.56294 2.56944 3.05331 2.46346 2.48302 1.91111 3.08850 3.08814 2.33831 2.91144 2.07889 2.91167 2.91176 2.07883 2.91171 2.90870 2.07877 2.07336 2.07644 2.07786 2.91132 2.90871 2.07879 2.07354 2.91125 2.07657 2.07788 2.07238 2.06510 2.06332 2.07358 1.90554 1.88309 1.90545 1.92257 1.92371 1.92287 2.29109 2.11876 1.87334 1.76190 2.40957 2.11171 2.22812 2.09227 1.96279 1.79813 2.02861 2.17687 2.07770 1.96701 1.96971 1.81561 1.84040 1.93679 1.93709 1.87849 1.94448 1.93541 1.86002 1.98331 1.86174 1.87902 1.94463 1.93500 1.85987 1.98337 1.86156 2.01152 1.93316 1.87201 1.89322 1.89135 1.85589 1.88308 1.93117 2.01533 1.83547 1.89961 1.89054 2.01135 1.93301 1.87261 1.89326 1.89118 1.85574 2.01527 1.88292 1.93125 1.89961 1.89051 1.83565 2.00095 1.89987 1.91010 1.89984 1.91015 1.83562 2.00932 1.90285 1.90305 1.90299 1.90303 1.83454 1.05952 -2.07878 -3.13428 0.01060 -1.04459 2.10029 -3.14082 -0.00359 -0.00059 3.13665 0.00235 3.14086 -3.13805 0.00046 0.00059 3.14138 -3.13761 0.00319 -1.03745 1.04505 -3.13689 2.09915 -2.10154 -0.00029 3.13868 -0.00010 -0.00033 -3.14117 -2.99329 -0.96015 1.11069 1.13383 -3.11621 -1.04537 -0.96501 1.06813 3.13897 2.99529 0.96192 -1.10851 -1.13355 3.11627 1.04584 0.96509 -1.06827 -3.13871 -0.95999 -3.11732 1.14754 -3.04770 1.07815 -0.94017 1.19017 -0.96717 -2.98549 -1.21479 3.06920 0.91418 2.94971 0.95052 -1.20450 0.90540 -1.09380 3.03437 0.95908 3.11621 -1.14858 3.04715 -1.07890 0.93950 -1.19099 0.96614 2.98454 -0.91540 1.21341 -3.07041 1.20372 -2.95065 -0.95129 -3.03541 -0.90660 1.09277 0.75464 2.88682 -1.39891 2.93292 -1.21808 0.77938 -1.34232 0.78986 2.78732 -0.72365 1.42083 -2.86833 1.39645 -2.74226 -0.74824 -2.89991 -0.75543 1.23859 -0.75395 -2.88615 1.39957 -2.93194 1.21905 -0.77842 1.34355 -0.78865 -2.78612 0.72431 -1.42010 2.86901 -1.39554 2.74323 0.74915 2.90062 0.75621 -1.23787 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.001714 0.000211 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.171814e-10 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 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4566 1.089 1.0869 1.0889 1.0758 1.3862 1.3562 1.3597 1.6157 1.3036 1.314 1.0113 1.6344 1.6342 1.2374 1.5407 1.1001 1.5408 1.5408 1.1001 1.5408 1.5392 1.1 1.0972 1.0988 1.0996 1.5406 1.5392 1.1 1.0973 1.5406 1.0989 1.0996 1.0967 1.0928 1.0919 1.0973 -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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.1793 107.8939 109.1737 110.1553 110.2204 110.1716 131.2696 121.3963 107.3341 100.9495 138.0588 120.9914 127.6627 119.8772 112.4599 103.0255 116.2311 124.7255 119.0434 112.7003 112.8579 104.0262 105.4474 110.9694 110.9874 107.6296 111.4107 110.8902 106.571 113.6356 106.6701 107.6597 111.4189 110.868 106.5628 113.6387 106.6594 115.2515 110.7622 107.2581 108.4735 108.366 106.3344 107.8923 110.6478 115.4694 105.165 108.8395 108.3201 115.2415 110.7532 107.2927 108.4758 108.3569 106.3259 115.4668 107.8837 110.6522 108.8395 108.3184 105.1747 114.6458 108.8546 109.4408 108.8529 109.4433 105.1733 115.1256 109.0255 109.0367 109.0334 109.0357 105.1117 -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|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 60.6742 -119.144 -179.6122 0.5696 -59.8821 120.2997 -179.9556 -0.2075 -0.0337 179.7145 0.1284 179.9578 -179.8029 0.0265 0.0337 179.9875 -179.77 0.1839 -59.454 59.8646 -179.7416 120.2576 -120.4238 -0.03 179.8386 -0.0056 -0.0189 -179.9755 -171.5019 -55.0114 63.6388 64.9634 -178.546 -59.8958 -55.2914 61.1991 179.8493 171.6172 55.1141 -63.5135 -64.9482 178.5487 59.9212 55.2948 -61.2083 -179.8358 -55.0023 -178.6089 65.7501 -174.6193 61.7741 -53.8669 68.1922 -55.4144 -171.0554 -69.6002 175.8539 52.3804 169.0083 54.4624 -69.0111 51.8774 -62.6684 173.8581 54.9516 178.5461 -65.8081 174.5896 -61.8159 53.8299 -68.2386 55.3559 171.0017 -52.4476 69.5247 -175.9205 68.9688 -169.0588 -54.504 -173.9156 -51.9432 62.6116 43.2367 165.402 -80.1521 168.0435 -69.7912 44.6547 -76.9101 45.2552 159.7011 -41.4635 81.4062 -164.345 80.0085 -157.1217 -42.873 -166.1543 -43.2846 70.9642 -43.1981 -165.3642 80.1894 -167.9874 69.8465 -44.5999 76.9799 -45.1862 -159.6326 41.5001 -81.3654 164.3822 -79.9589 157.1756 42.9232 166.1935 43.328 -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|-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|-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 1 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 5 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 No pseudopotential on this center. 21 6 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 1 No pseudopotential on this center. 34 1 No pseudopotential on this center. 35 1 No pseudopotential on this center. 35 35 35 1.00e+00 60 F 0.000000 2.527560 0.000000 2.821871 1.077265 0.000000 3.637142 1.388105 2.248815 0.000000 1.456215 1.357762 2.128276 2.212627 0.000000 2.390016 2.217316 3.222770 2.277164 1.307630 0.000000 3.446149 2.119254 3.186304 1.361168 2.050203 1.317003 0.000000 4.341607 3.106575 4.157692 2.106909 3.010141 2.012742 1.012113 0.000000 1.089949 2.823800 2.846382 4.039403 2.085216 3.118776 4.044575 4.967010 0.000000 1.087886 3.363939 3.835901 4.245684 2.068131 2.440232 3.708260 4.444797 1.785922 0.000000 1.090254 2.877521 2.949647 4.058632 2.088270 3.067461 4.016755 4.924219 1.786970 1.786177 0.000000 5.230736 2.810991 3.317865 1.617482 3.825417 3.781620 2.592162 2.817027 5.554447 5.862611 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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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17055 0.23411 0.23515 0.74099 0.43583 0.55358 0.55560 0.50411 0.11585 0.34734 0.34850 0.08517 -0.01293 0.01566 0.01218 0.01287 0.00735 0.00802 0.01738 0.01098 1.10438 0.88459 0.22670 0.20316 0.21223 0.75588 0.51023 0.48214 0.49658 0.47642 0.15795 0.26333 0.28903 0.66714 -0.00229 0.05990 0.06403 0.00987 0.01954 0.01062 0.01195 0.01936 0.26905 0.46883 0.01366 -0.09029 0.00478 0.01004 0.01151 1.10479 0.88425 0.25906 0.17732 0.17201 0.78709 0.58129 0.43430 0.42399 0.52552 0.16674 0.18964 0.18356 0.39909 -0.30943 0.10213 0.01001 0.01466 0.01616 0.01494 0.02280 0.01274 1.09540 0.89595 0.26131 0.26536 0.26162 0.87173 0.60323 0.60810 0.60157 0.60859 0.31460 0.38835 0.37376 -0.32212 -0.06149 -0.09322 -0.08700 0.01303 0.01233 0.00667 0.01215 0.01198 1.09588 0.89543 0.21786 0.26538 0.25530 0.92884 0.52025 0.60042 0.58260 0.82068 0.14426 0.33772 0.31332 -0.18259 0.08068 0.03796 0.03133 0.01135 0.01263 0.00943 0.01019 0.01590 1.09536 0.89584 0.24629 0.27262 0.27624 0.86872 0.57627 0.62187 0.62880 0.62841 0.26165 0.41363 0.43169 -0.38665 0.19154 -0.01784 0.01147 0.00707 0.01229 0.00451 0.01100 0.01180 0.26359 0.38015 -0.09320 -0.03448 0.01493 0.00978 0.01298 0.27002 0.47141 0.02394 -0.00620 0.00541 0.01110 0.00550 0.26934 0.46711 0.02312 0.00137 0.00372 0.00967 0.00868 0.27005 0.47152 0.02448 -0.00592 0.00339 0.00592 0.01272 1.13180 0.85476 0.14885 0.17637 0.17787 0.58643 0.34998 0.38739 0.39046 0.16746 0.08719 0.16715 0.19323 -0.34671 -0.02476 0.09219 0.10859 0.02411 0.01906 0.02072 0.02343 0.02271 1.10439 0.88497 0.19744 0.22821 0.20275 0.72422 0.48371 0.54041 0.48173 0.50628 0.23499 0.34621 0.33413 -0.53945 -0.03931 -0.04118 0.08613 0.01328 0.01201 0.00898 0.01242 0.01124 1.10439 0.88497 0.20016 0.20332 0.22493 0.72421 0.48958 0.48167 0.53466 0.50622 0.23208 0.35098 0.33226 -0.53877 -0.04493 0.10246 -0.04913 0.01102 0.01177 0.00932 0.01705 0.00876 1.10438 0.88496 0.21071 0.21219 0.20885 0.73724 0.51055 0.50328 0.50334 0.46356 0.23909 0.33850 0.27945 0.30297 -0.00424 0.06384 -0.02087 0.01226 0.01502 0.00775 0.01599 0.00883 0.27530 0.48826 0.08991 -0.05603 0.00500 0.00643 0.01082 1.10438 0.88491 0.21206 0.21224 0.20743 0.73472 0.50423 0.50249 0.50713 0.47215 0.30648 0.34832 0.21702 0.21405 0.00795 0.07078 -0.04285 0.01824 0.01076 0.00848 0.01819 0.00433 1.10438 0.88496 0.21100 0.20788 0.21283 0.73721 0.50814 0.50436 0.50463 0.46378 0.26350 0.25430 0.33934 0.30301 0.00464 -0.03062 0.06545 0.01122 0.01315 0.00981 0.01235 0.01330 0.27531 0.48826 0.08981 -0.05571 0.00437 0.01154 0.00636 1.10438 0.88491 0.21287 0.20673 0.21211 0.73471 0.50617 0.50421 0.50343 0.47234 0.30676 0.23139 0.33411 0.21385 0.01066 -0.04999 0.07569 0.01866 0.00715 0.00784 0.01214 0.01420 1.10435 0.88492 0.21349 0.21019 0.21138 0.73424 0.50422 0.50827 0.50935 0.47306 0.35303 0.26167 0.26833 -0.00421 0.05905 -0.06502 -0.05611 0.01184 0.00724 0.01706 0.01593 0.00638 0.27432 0.48935 0.07787 0.00333 0.00453 0.01213 0.00467 0.27472 0.48427 0.06838 -0.01906 0.00614 0.00627 0.00895 0.27615 0.48725 0.10450 0.02952 0.01126 0.00521 0.00509 0.27418 0.48498 0.07209 -0.02605 0.00469 0.01207 0.00458 1.10435 0.88490 0.21691 0.20944 0.20878 0.73368 0.50894 0.50667 0.50523 0.46988 0.36094 0.26158 0.26368 0.04889 0.05307 -0.02517 -0.01308 0.01164 0.01285 0.01186 0.00929 0.01255 0.27431 0.48933 0.07785 0.00328 0.00540 0.00457 0.01135 0.27469 0.48428 0.06831 -0.01911 0.00647 0.00755 0.00734 0.27611 0.48719 0.10376 0.02884 0.01041 0.00637 0.00476 0.27417 0.48495 0.07200 -0.02613 0.00569 0.00451 0.01114 0.27453 0.48840 0.05747 -0.02669 0.01207 0.00474 0.00483 0.27668 0.48583 0.08820 0.01372 0.00565 0.00783 0.00873 0.27656 0.48090 0.08266 0.00906 0.01029 0.00667 0.00539 0.27467 0.48877 0.06551 -0.01963 0.00945 0.00538 0.00666 0.26132 0.53868 0.34616 -0.04055 0.00425 0.00301 0.00405 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.387542 -0.922748 0.312425 -0.172653 0.358113 -0.004835 -0.062573 0.446245 0.218812 0.216979 0.217849 0.241725 0.206431 0.203010 -0.597640 0.180304 -0.523496 -0.598626 0.180072 -0.524349 -0.228638 0.133804 0.170329 0.081029 0.173469 -0.356879 0.133914 0.170492 0.082563 0.173676 0.184650 0.113355 0.128459 0.169189 -0.116916 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.369387 -0.352409 -0.333523 -0.311407 -0.284657 0.010982 0.031844 0.048149 0.051213 0.054412 1.379768 1.151841 1.335154 1.224333 1.310235 1.951784 0.151748 0.146257 0.142041 0.243029 6.174339672157D+02 9.1643 3.9108 -1.6564 10.1006 -121.8767 -110.7192 -99.1870 -22.9898 13.3498 3.7567 -11.2824 -0.1249 11.4073 -22.9898 13.3498 3.7567 900.4920 703.1577 -347.5206 314.0180 300.5580 -154.8613 269.6391 226.4903 -122.5643 -19.2300 -7165.0203 -4532.7171 -1789.4348 -2619.6767 1371.6332 -2453.4214 1043.6065 1242.6079 1031.8621 -2046.1852 -1449.5288 -1040.1574 406.0060 442.2716 -793.8416 0 -620.2536526 8.701E-9 1.669E-6 -8.3881604,-0.0928637,8.4810241,-17.0923464,9.9252189,2.7930247 C01 [X(C11H20B1N3)] 3.6055047 1.5386326 -0.6516625 0.000001905 0.000000128 0.000006869 -0.000001105 0.000000627 0.000001500 -0.000000330 -0.000000235 0.000001904 0.000001270 -0.000000002 0.000002170 0.000001887 0.000003020 0.000000090 -0.000000204 0.000001195 0.000002776 0.000000960 0.000002159 0.000000832 0.000001456 0.000001267 0.000001418 -0.000000503 0.000002197 0.000003880 -0.000001166 -0.000000303 0.000005102 0.000001857 0.000000278 0.000005299 0.000000569 0.000000141 -0.000000386 0.000000794 0.000000359 -0.000001176 -0.000000852 -0.000000612 -0.000000466 0.000000796 0.000000136 -0.000002462 0.000001595 0.000000903 -0.000001074 0.000000216 -0.000000049 -0.000000860 -0.000000774 -0.000000837 -0.000001869 -0.000001109 -0.000000701 0.000000052 -0.000001231 -0.000001006 -0.000000210 -0.000000193 -0.000000671 -0.000002773 0.000001070 0.000000110 -0.000003040 0.000001348 0.000000462 -0.000002580 0.000000405 0.000000243 0.000000024 0.000000407 -0.000000022 -0.000001457 -0.000000917 -0.000000825 -0.000000819 -0.000001512 -0.000001472 -0.000002015 -0.000000449 -0.000000616 -0.000001925 -0.000001453 -0.000000905 0.000000726 -0.000002224 -0.000001611 -0.000000435 -0.000000138 -0.000000721 -0.000003638 -0.000000730 -0.000001075 -0.000002920 -0.000001162 -0.000001192 -0.000001693 -0.000001255 -0.000001004 -0.000000362 0.000000773 0.000000632 -0.000000480 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6138,-.4276,.367;-.6087,-1.4988,.9038;-.2035,-2.147,1.6608;-1.9012,-1.3466,.4266;.1789,-.6312,.2209;-.4903,.0668,-.6533;-1.7185,-.3774,-.5094;-2.4521,.0114,-1.0868;2.1322,-1.3582,.1406;1.914,.3482,-.3327;1.8286,-.1159,1.388;-3.3636,-1.979,.6949;-3.411,-3.5917,.4337;-3.8721,-1.7723,2.2341;-4.8849,-4.0337,.5101;-3.0594,-3.8453,-.5774;-2.491,-4.3354,1.4209;-5.3442,-2.2216,2.3044;-3.8538,-.7113,2.5241;-2.9514,-2.5158,3.2208;-5.6181,-3.6529,1.8088;-4.9741,-5.1205,.3654;-5.4091,-3.5661,-.3327;-1.4509,-4.0999,1.156;-2.5817,-5.4235,1.2909;-2.7122,-4.0055,2.9095;-5.7319,-2.1275,3.3296;-5.9276,-1.5252,1.689;-1.9831,-1.9965,3.2356;-3.3371,-2.4349,4.2473;-6.6971,-3.7744,1.6553;-5.359,-4.366,2.5953;-3.5581,-4.5872,3.2811;-1.8476,-4.3574,3.4863;-4.0997,-1.38,-.0992; Gaussian 16 GINC-IRENE3362 ZOUBRITL QHBbicyclo-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.94879999999995 AuxInfo=1/0/N:1,21,26,15,18,17,20,2,13,14,4,12,7,6,5/E:(2,3)(4,5,6,7)(9,10)/CRV:8.3,11.3,12.4,14.2/rA:35nCC3HC3NN2NHHHHB4CCCHCCHCCHHHHCHHHHHHHHH/rB:;s2;s2;s1s2;s5;s4s6;s7;s1;s1;s1;s4;s12;s12;s13;s13;s13;s14;s14;s14;s15s18;s15;s15;s17;s17;s17s20;s18;s18;s20;s20;s21;s21;s26;s26;s12;/rC:1.6138,-.4276,.367;-.6087,-1.4988,.9038;-.2035,-2.147,1.6608;-1.9012,-1.3466,.4266;.1789,-.6312,.2209;-.4903,.0668,-.6533;-1.7185,-.3774,-.5094;-2.4521,.0114,-1.0868;2.1322,-1.3582,.1406;1.914,.3482,-.3327;1.8286,-.1159,1.388;-3.3636,-1.979,.6949;-3.411,-3.5917,.4337;-3.8721,-1.7723,2.2341;-4.8849,-4.0337,.5101;-3.0594,-3.8453,-.5774;-2.491,-4.3354,1.4209;-5.3442,-2.2216,2.3044;-3.8538,-.7113,2.5241;-2.9514,-2.5158,3.2208;-5.6181,-3.6529,1.8088;-4.9741,-5.1205,.3654;-5.4091,-3.5661,-.3327;-1.4509,-4.0999,1.156;-2.5817,-5.4235,1.2909;-2.7122,-4.0055,2.9095;-5.732,-2.1275,3.3296;-5.9276,-1.5252,1.689;-1.9831,-1.9965,3.2356;-3.3371,-2.4349,4.2473;-6.6971,-3.7744,1.6553;-5.359,-4.366,2.5953;-3.5581,-4.5872,3.2811;-1.8476,-4.3574,3.4863;-4.0997,-1.38,-.0992; QHBbicyclo-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 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4566 1.089 1.0869 1.0889 1.0758 1.3862 1.3562 1.3597 1.6157 1.3036 1.314 1.0113 1.6344 1.6342 1.2374 1.5407 1.1001 1.5408 1.5408 1.1001 1.5408 1.5392 1.1 1.0972 1.0988 1.0996 1.5406 1.5392 1.1 1.0973 1.5406 1.0989 1.0996 1.0967 1.0928 1.0919 1.0973 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|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 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.1793 107.8939 109.1737 110.1553 110.2204 110.1716 131.2696 121.3963 107.3341 100.9495 138.0588 120.9914 127.6627 119.8772 112.4599 103.0255 116.2311 124.7255 119.0434 112.7003 112.8579 104.0262 105.4474 110.9694 110.9874 107.6296 111.4107 110.8902 106.571 113.6356 106.6701 107.6597 111.4189 110.868 106.5628 113.6387 106.6594 115.2515 110.7622 107.2581 108.4735 108.366 106.3344 107.8923 110.6478 115.4694 105.165 108.8395 108.3201 115.2415 110.7532 107.2927 108.4758 108.3569 106.3259 115.4668 107.8837 110.6522 108.8395 108.3184 105.1747 114.6458 108.8546 109.4408 108.8529 109.4433 105.1733 115.1256 109.0255 109.0367 109.0334 109.0357 105.1117 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|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|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 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 34 60.6742 -119.144 -179.6122 0.5696 -59.8821 120.2997 -179.9556 -0.2075 -0.0337 179.7145 0.1284 179.9578 -179.8029 0.0265 0.0337 179.9875 -179.77 0.1839 -59.454 59.8646 -179.7416 120.2576 -120.4238 -0.03 179.8386 -0.0056 -0.0189 -179.9755 -171.5019 -55.0114 63.6388 64.9634 -178.546 -59.8958 -55.2914 61.1991 179.8493 171.6172 55.1141 -63.5135 -64.9482 178.5487 59.9212 55.2948 -61.2083 -179.8358 -55.0023 -178.6089 65.7501 -174.6193 61.7741 -53.8669 68.1922 -55.4144 -171.0554 -69.6002 175.8539 52.3804 169.0083 54.4624 -69.0111 51.8774 -62.6684 173.8581 54.9516 178.5461 -65.8081 174.5896 -61.8159 53.8299 -68.2386 55.3559 171.0017 -52.4476 69.5247 -175.9205 68.9688 -169.0588 -54.504 -173.9156 -51.9432 62.6116 43.2367 165.402 -80.1521 168.0435 -69.7912 44.6547 -76.9101 45.2552 159.7011 -41.4635 81.4062 -164.345 80.0085 -157.1217 -42.873 -166.1543 -43.2846 70.9642 -43.1981 -165.3642 80.1894 -167.9874 69.8465 -44.5999 76.9799 -45.1862 -159.6326 41.5001 -81.3654 164.3822 -79.9589 157.1756 42.9232 166.1935 43.328 -70.9244 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|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|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|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|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. 0.00003 0.00115 0.00214 0.00427 0.00550 0.00789 0.00917 0.01170 0.01526 0.01579 0.01685 0.01807 0.01943 0.02016 0.02682 0.03358 0.03419 0.03656 0.03750 0.03787 0.03853 0.03930 0.04027 0.04048 0.04134 0.04430 0.04624 0.04679 0.04868 0.05033 0.05243 0.05494 0.05693 0.05948 0.05997 0.06003 0.07013 0.07034 0.07288 0.07541 0.07585 0.07604 0.07900 0.08606 0.08961 0.09061 0.09217 0.10492 0.10754 0.10922 0.11100 0.13542 0.13686 0.15306 0.15400 0.15788 0.18162 0.18182 0.18627 0.18855 0.19243 0.19667 0.20230 0.22956 0.23518 0.24919 0.25021 0.25510 0.26111 0.26634 0.26733 0.26901 0.27717 0.29800 0.31635 0.31745 0.31761 0.31888 0.31912 0.32122 0.32460 0.32616 0.32797 0.32904 0.32997 0.33505 0.33706 0.34561 0.34911 0.34942 0.35495 0.35979 0.37972 0.38655 0.40930 0.47380 0.49108 0.50457 0.59246 Angle between quadratic step and forces= 87.28 degrees. 1 2 3 0.00094415 0.00000190 0.00000000 0.00000184 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.75257 2.05799 2.05403 2.05776 2.03298 2.61946 2.56294 2.56944 3.05331 2.46346 2.48302 1.91111 3.08851 3.08813 2.33831 2.91144 2.07889 2.91167 2.91176 2.07883 2.91171 2.90870 2.07877 2.07336 2.07644 2.07786 2.91131 2.90871 2.07879 2.07354 2.91125 2.07657 2.07788 2.07238 2.06510 2.06332 2.07358 1.90554 1.88310 1.90544 1.92257 1.92371 1.92286 2.29109 2.11876 1.87333 1.76190 2.40958 2.11170 2.22813 2.09225 1.96280 1.79813 2.02862 2.17687 2.07770 1.96699 1.96974 1.81560 1.84041 1.93678 1.93710 1.87849 1.94448 1.93540 1.86002 1.98332 1.86174 1.87902 1.94463 1.93501 1.85987 1.98337 1.86156 2.01152 1.93317 1.87201 1.89322 1.89134 1.85589 1.88308 1.93117 2.01532 1.83548 1.89961 1.89054 2.01134 1.93301 1.87261 1.89326 1.89119 1.85574 2.01528 1.88293 1.93124 1.89961 1.89051 1.83564 2.00095 1.89987 1.91010 1.89984 1.91015 1.83562 2.00932 1.90285 1.90305 1.90299 1.90303 1.83454 1.05897 -2.07945 -3.13482 0.00994 -1.04514 2.09963 -3.14082 -0.00362 -0.00059 3.13661 0.00224 3.14086 -3.13815 0.00046 0.00059 3.14137 -3.13758 0.00321 -1.03767 1.04484 -3.13708 2.09889 -2.10179 -0.00052 3.13878 -0.00010 -0.00033 -3.14116 -2.99327 -0.96013 1.11071 1.13383 -3.11622 -1.04538 -0.96502 1.06813 3.13896 2.99528 0.96192 -1.10852 -1.13356 3.11626 1.04582 0.96508 -1.06829 -3.13873 -0.95997 -3.11731 1.14755 -3.04768 1.07816 -0.94016 1.19018 -0.96716 -2.98548 -1.21475 3.06923 0.91421 2.94975 0.95055 -1.20447 0.90543 -1.09377 3.03440 0.95909 3.11622 -1.14857 3.04716 -1.07889 0.93951 -1.19099 0.96614 2.98454 -0.91538 1.21344 -3.07039 1.20373 -2.95063 -0.95127 -3.03540 -0.90658 1.09278 0.75462 2.88681 -1.39892 2.93291 -1.21809 0.77937 -1.34233 0.78985 2.78731 -0.72368 1.42081 -2.86836 1.39641 -2.74229 -0.74827 -2.89994 -0.75546 1.23856 -0.75395 -2.88615 1.39957 -2.93193 1.21905 -0.77841 1.34355 -0.78865 -2.78611 0.72431 -1.42009 2.86901 -1.39555 2.74323 0.74915 2.90062 0.75622 -1.23787 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 0.00000 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-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 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 0.00363 0.00417 0.00366 0.00420 0.00362 0.00416 -0.00003 0.00006 0.00003 0.00012 0.00053 0.00002 0.00048 -0.00003 -0.00002 0.00010 -0.00009 0.00002 0.00022 0.00022 0.00019 0.00033 0.00032 0.00030 -0.00044 0.00002 -0.00000 -0.00011 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -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 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 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 0.00008 -0.00001 -0.00006 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 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 0.00363 0.00417 0.00366 0.00420 0.00362 0.00416 -0.00003 0.00006 0.00003 0.00012 0.00053 0.00002 0.00048 -0.00003 -0.00002 0.00010 -0.00009 0.00002 0.00022 0.00022 0.00019 0.00033 0.00032 0.00030 -0.00044 0.00002 -0.00000 -0.00011 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00002 0.00002 0.00002 -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 0.00001 0.00000 0.00000 0.00000 2.75257 2.05801 2.05402 2.05774 2.03298 2.61945 2.56293 2.56944 3.05331 2.46346 2.48302 1.91111 3.08850 3.08814 2.33831 2.91144 2.07889 2.91167 2.91176 2.07883 2.91171 2.90870 2.07877 2.07336 2.07644 2.07786 2.91132 2.90871 2.07879 2.07354 2.91125 2.07657 2.07788 2.07238 2.06510 2.06332 2.07358 1.90562 1.88309 1.90538 1.92257 1.92371 1.92286 2.29109 2.11876 1.87333 1.76190 2.40958 2.11170 2.22812 2.09227 1.96280 1.79813 2.02862 2.17687 2.07770 1.96702 1.96971 1.81560 1.84040 1.93679 1.93709 1.87849 1.94448 1.93541 1.86002 1.98331 1.86174 1.87902 1.94463 1.93500 1.85987 1.98338 1.86156 2.01152 1.93317 1.87201 1.89322 1.89134 1.85589 1.88308 1.93117 2.01532 1.83547 1.89961 1.89054 2.01135 1.93301 1.87261 1.89326 1.89118 1.85574 2.01527 1.88292 1.93125 1.89961 1.89051 1.83565 2.00095 1.89987 1.91010 1.89984 1.91015 1.83562 2.00932 1.90285 1.90305 1.90299 1.90303 1.83454 1.06259 -2.07529 -3.13116 0.01414 -1.04152 2.10379 -3.14085 -0.00356 -0.00056 3.13673 0.00277 3.14088 -3.13768 0.00043 0.00057 3.14147 -3.13767 0.00323 -1.03745 1.04505 -3.13689 2.09922 -2.10147 -0.00023 3.13833 -0.00008 -0.00033 -3.14127 -2.99329 -0.96015 1.11069 1.13383 -3.11621 -1.04537 -0.96501 1.06813 3.13897 2.99527 0.96191 -1.10853 -1.13355 3.11627 1.04583 0.96509 -1.06827 -3.13871 -0.95998 -3.11732 1.14755 -3.04769 1.07815 -0.94017 1.19017 -0.96717 -2.98549 -1.21478 3.06921 0.91419 2.94972 0.95053 -1.20449 0.90541 -1.09379 3.03438 0.95908 3.11621 -1.14857 3.04716 -1.07890 0.93950 -1.19099 0.96614 2.98454 -0.91540 1.21341 -3.07041 1.20372 -2.95065 -0.95129 -3.03541 -0.90660 1.09277 0.75463 2.88682 -1.39891 2.93292 -1.21808 0.77938 -1.34233 0.78986 2.78732 -0.72366 1.42083 -2.86834 1.39644 -2.74226 -0.74825 -2.89992 -0.75544 1.23858 -0.75395 -2.88615 1.39957 -2.93193 1.21905 -0.77842 1.34355 -0.78865 -2.78612 0.72432 -1.42009 2.86901 -1.39554 2.74324 0.74916 2.90063 0.75622 -1.23786 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.008181 0.000944 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.065114e-09 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 2 2 4 4 5 6 7 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 18 18 18 20 20 20 21 21 26 26 5 9 10 11 3 4 5 7 12 6 7 8 13 14 35 15 16 17 18 19 20 21 22 23 24 25 26 21 27 28 26 29 30 31 32 33 34 1.4566 1.089 1.0869 1.0889 1.0758 1.3862 1.3562 1.3597 1.6157 1.3036 1.314 1.0113 1.6344 1.6342 1.2374 1.5407 1.1001 1.5408 1.5408 1.1001 1.5408 1.5392 1.1 1.0972 1.0988 1.0996 1.5406 1.5392 1.1 1.0973 1.5406 1.0989 1.0996 1.0967 1.0928 1.0919 1.0973 -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 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 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 5 5 5 9 9 10 3 3 4 2 2 7 1 1 2 5 4 4 6 4 4 4 13 13 14 12 12 12 15 15 16 12 12 12 18 18 19 13 13 13 21 21 22 13 13 13 24 24 25 14 14 14 21 21 27 14 14 14 26 26 29 15 15 15 18 18 31 17 17 17 20 20 33 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 7 7 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 18 18 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 26 26 26 26 26 26 9 10 11 10 11 11 4 5 5 7 12 12 2 6 6 7 6 8 8 13 14 35 14 35 35 15 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 21 27 28 27 28 28 26 29 30 29 30 30 18 31 32 31 32 32 20 33 34 33 34 34 109.1793 107.8939 109.1737 110.1553 110.2204 110.1716 131.2696 121.3963 107.3341 100.9495 138.0588 120.9914 127.6627 119.8772 112.4599 103.0255 116.2311 124.7255 119.0434 112.7003 112.8579 104.0262 105.4474 110.9694 110.9874 107.6296 111.4107 110.8902 106.571 113.6356 106.6701 107.6597 111.4189 110.868 106.5628 113.6387 106.6594 115.2515 110.7622 107.2581 108.4735 108.366 106.3344 107.8923 110.6478 115.4694 105.165 108.8395 108.3201 115.2415 110.7532 107.2927 108.4758 108.3569 106.3259 115.4668 107.8837 110.6522 108.8395 108.3184 105.1747 114.6458 108.8546 109.4408 108.8529 109.4433 105.1733 115.1256 109.0255 109.0367 109.0334 109.0357 105.1117 -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|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 12 12 2 2 2 7 7 7 1 2 5 5 4 4 4 14 14 14 35 35 35 4 4 4 13 13 13 35 35 35 12 12 12 16 16 16 17 17 17 12 12 12 15 15 15 16 16 16 12 12 12 19 19 19 20 20 20 12 12 12 18 18 18 19 19 19 13 13 13 22 22 22 23 23 23 13 13 13 24 24 24 25 25 25 14 14 14 27 27 27 28 28 28 14 14 14 29 29 29 30 30 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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 7 7 12 12 12 12 12 12 6 6 7 7 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 26 21 21 21 21 21 21 21 21 21 26 26 26 26 26 26 26 26 2 6 2 6 2 6 7 12 7 12 1 6 1 6 6 8 6 8 13 14 35 13 14 35 7 7 4 8 15 16 17 15 16 17 15 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 21 27 28 21 27 28 21 27 28 26 29 30 26 29 30 26 29 30 18 31 32 18 31 32 18 31 32 20 33 34 20 33 34 20 33 34 15 31 32 15 31 32 15 31 32 17 33 34 17 33 34 17 33 60.6742 -119.144 -179.6122 0.5696 -59.8821 120.2997 -179.9556 -0.2075 -0.0337 179.7145 0.1284 179.9578 -179.8029 0.0265 0.0337 179.9875 -179.77 0.1839 -59.454 59.8646 -179.7416 120.2576 -120.4238 -0.03 179.8386 -0.0056 -0.0189 -179.9755 -171.5019 -55.0114 63.6388 64.9634 -178.546 -59.8958 -55.2914 61.1991 179.8493 171.6172 55.1141 -63.5135 -64.9482 178.5487 59.9212 55.2948 -61.2083 -179.8358 -55.0023 -178.6089 65.7501 -174.6193 61.7741 -53.8669 68.1922 -55.4144 -171.0554 -69.6002 175.8539 52.3804 169.0083 54.4624 -69.0111 51.8774 -62.6684 173.8581 54.9516 178.5461 -65.8081 174.5896 -61.8159 53.8299 -68.2386 55.3559 171.0017 -52.4476 69.5247 -175.9205 68.9688 -169.0588 -54.504 -173.9156 -51.9432 62.6116 43.2367 165.402 -80.1521 168.0435 -69.7912 44.6547 -76.9101 45.2552 159.7011 -41.4635 81.4062 -164.345 80.0085 -157.1217 -42.873 -166.1543 -43.2846 70.9642 -43.1981 -165.3642 80.1894 -167.9874 69.8465 -44.5999 76.9799 -45.1862 -159.6326 41.5001 -81.3654 164.3822 -79.9589 157.1756 42.9232 166.1935 43.328 -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|-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|-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 0.000000 2.524915 0.000000 2.816494 1.075807 0.000000 3.633659 1.386156 2.246339 0.000000 1.456597 1.356247 2.125317 2.209317 0.000000 2.390157 2.211264 3.215287 2.270361 1.303608 0.000000 3.445993 2.118058 3.183731 1.359689 2.048899 1.313956 0.000000 4.340246 3.105041 4.155006 2.106687 3.007544 2.009841 1.011317 0.000000 1.089043 2.848632 2.896267 4.043527 2.085658 3.088409 4.026416 4.939393 0.000000 1.086944 3.362154 3.831863 4.243165 2.067859 2.441861 3.708461 4.443493 1.784154 0.000000 1.088919 2.843828 2.886009 4.043577 2.085494 3.094841 4.031207 4.946258 1.786482 1.784229 0.000000 5.223926 2.804267 3.308744 1.615741 3.819821 3.776099 2.592641 2.822622 5.558464 5.858749 5.559786 0.000000 5.938386 3.529020 3.725710 2.705538 4.658000 4.805854 3.753046 4.026637 5.983376 6.668201 6.359649 1.634367 0.000000 5.948862 3.534675 3.731979 2.707845 4.665370 4.812027 3.756337 4.028203 6.372211 6.675548 5.996430 1.634168 2.600853 0.000000 7.433549 4.986636 5.176802 4.016206 6.107595 6.122080 4.943055 4.983153 7.518909 8.132389 7.822468 2.563208 1.540667 3.018607 0.000000 5.866125 3.702156 4.006238 2.931364 4.631846 4.680811 3.718675 3.937288 5.801162 6.509939 6.454753 2.279050 1.100099 3.586411 2.133225 0.000000 5.764672 3.443391 3.174831 3.204607 4.721182 5.261612 4.470842 5.018473 5.645972 6.664457 6.038582 2.615545 1.540790 3.022926 2.578978 2.134649 0.000000 7.442222 4.990950 5.181459 4.018251 6.113602 6.127457 4.946162 4.985138 7.831004 8.138798 7.531523 2.563672 3.019030 1.540839 2.591206 4.020193 3.659189 0.000000 5.884586 3.711628 4.016412 2.935252 4.644829 4.691976 3.724651 3.940305 6.475464 6.523121 5.825389 2.278954 3.586481 1.100068 4.019679 4.480228 4.025964 2.133243 0.000000 5.774571 3.448313 3.181307 3.205830 4.727584 5.266452 4.472905 5.019141 6.055596 6.670927 5.653929 2.615047 3.022714 1.540812 3.659267 4.025620 2.600445 2.579185 2.134503 0.000000 8.048701 5.527479 5.622071 4.587434 6.727355 6.796468 5.595470 5.642275 8.253183 8.793542 8.254735 3.020791 2.601175 2.601181 1.539217 3.503992 3.224097 1.539224 3.503902 3.224597 0.000000 8.088514 5.697675 5.768772 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.32D-14 1.00D-09 XBig12= 7.25D+01 2.54D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.32D-14 1.00D-09 XBig12= 6.61D+00 5.38D-01. 105 vectors produced by pass 2 Test12= 2.32D-14 1.00D-09 XBig12= 1.76D-01 4.29D-02. 105 vectors produced by pass 3 Test12= 2.32D-14 1.00D-09 XBig12= 1.80D-03 4.20D-03. 105 vectors produced by pass 4 Test12= 2.32D-14 1.00D-09 XBig12= 1.55D-05 3.11D-04. 105 vectors produced by pass 5 Test12= 2.32D-14 1.00D-09 XBig12= 9.60D-08 2.32D-05. 104 vectors produced by pass 6 Test12= 2.32D-14 1.00D-09 XBig12= 6.45D-10 1.86D-06. 37 vectors produced by pass 7 Test12= 2.32D-14 1.00D-09 XBig12= 3.60D-12 1.41D-07. 3 vectors produced by pass 8 Test12= 2.32D-14 1.00D-09 XBig12= 2.00D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 774 with 108 vectors. Isotropic polarizability for W= 0.000000 183.93 Bohr**3. 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445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|13 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 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|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 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|27 H 1S|2S|3S|4S|5PX|5PY|5PZ|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ|33 H 1S|2S|3S|4S|5PX|5PY|5PZ|34 H 1S|2S|3S|4S|5PX|5PY|5PZ|35 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10434 0.88491 0.17055 0.23411 0.23515 0.74099 0.43583 0.55358 0.55560 0.50411 0.11585 0.34734 0.34850 0.08517 -0.01293 0.01566 0.01218 0.01287 0.00735 0.00802 0.01738 0.01098 1.10438 0.88459 0.22670 0.20316 0.21223 0.75588 0.51023 0.48214 0.49658 0.47642 0.15795 0.26333 0.28903 0.66714 -0.00229 0.05990 0.06403 0.00987 0.01954 0.01062 0.01195 0.01936 0.26905 0.46883 0.01366 -0.09029 0.00478 0.01004 0.01151 1.10479 0.88425 0.25906 0.17732 0.17201 0.78709 0.58129 0.43430 0.42399 0.52552 0.16674 0.18964 0.18356 0.39909 -0.30943 0.10213 0.01001 0.01466 0.01616 0.01494 0.02280 0.01274 1.09540 0.89595 0.26131 0.26536 0.26162 0.87173 0.60323 0.60810 0.60157 0.60859 0.31460 0.38835 0.37376 -0.32212 -0.06149 -0.09322 -0.08700 0.01303 0.01233 0.00667 0.01215 0.01198 1.09588 0.89543 0.21786 0.26538 0.25530 0.92884 0.52025 0.60042 0.58260 0.82068 0.14426 0.33772 0.31332 -0.18259 0.08068 0.03796 0.03133 0.01135 0.01263 0.00943 0.01019 0.01590 1.09536 0.89584 0.24629 0.27262 0.27624 0.86872 0.57627 0.62187 0.62880 0.62841 0.26165 0.41363 0.43169 -0.38665 0.19154 -0.01784 0.01147 0.00707 0.01229 0.00451 0.01100 0.01180 0.26359 0.38015 -0.09320 -0.03448 0.01493 0.00978 0.01298 0.27002 0.47141 0.02394 -0.00620 0.00541 0.01110 0.00550 0.26934 0.46711 0.02312 0.00137 0.00372 0.00967 0.00868 0.27005 0.47152 0.02448 -0.00592 0.00339 0.00592 0.01272 1.13180 0.85476 0.14885 0.17637 0.17787 0.58643 0.34998 0.38739 0.39046 0.16746 0.08719 0.16715 0.19323 -0.34671 -0.02476 0.09219 0.10859 0.02411 0.01906 0.02072 0.02343 0.02271 1.10439 0.88497 0.19744 0.22821 0.20275 0.72422 0.48371 0.54041 0.48173 0.50628 0.23499 0.34621 0.33413 -0.53945 -0.03931 -0.04118 0.08613 0.01328 0.01201 0.00898 0.01242 0.01124 1.10439 0.88497 0.20016 0.20332 0.22493 0.72421 0.48958 0.48167 0.53466 0.50622 0.23208 0.35098 0.33226 -0.53877 -0.04493 0.10246 -0.04913 0.01102 0.01177 0.00932 0.01705 0.00876 1.10438 0.88496 0.21071 0.21219 0.20885 0.73724 0.51055 0.50328 0.50334 0.46356 0.23909 0.33850 0.27945 0.30297 -0.00424 0.06384 -0.02087 0.01226 0.01502 0.00775 0.01599 0.00883 0.27530 0.48826 0.08991 -0.05603 0.00500 0.00643 0.01082 1.10438 0.88491 0.21206 0.21224 0.20743 0.73472 0.50423 0.50249 0.50713 0.47215 0.30648 0.34832 0.21702 0.21405 0.00795 0.07078 -0.04285 0.01824 0.01076 0.00848 0.01819 0.00433 1.10438 0.88496 0.21100 0.20788 0.21283 0.73721 0.50814 0.50436 0.50463 0.46378 0.26350 0.25430 0.33934 0.30301 0.00464 -0.03062 0.06545 0.01122 0.01315 0.00981 0.01235 0.01330 0.27531 0.48826 0.08981 -0.05571 0.00437 0.01154 0.00636 1.10438 0.88491 0.21287 0.20673 0.21211 0.73471 0.50617 0.50421 0.50343 0.47234 0.30676 0.23139 0.33411 0.21385 0.01066 -0.04999 0.07569 0.01866 0.00715 0.00784 0.01214 0.01420 1.10435 0.88492 0.21349 0.21019 0.21138 0.73424 0.50422 0.50827 0.50935 0.47306 0.35303 0.26167 0.26833 -0.00421 0.05905 -0.06502 -0.05611 0.01184 0.00724 0.01706 0.01593 0.00638 0.27432 0.48935 0.07787 0.00333 0.00453 0.01213 0.00467 0.27472 0.48427 0.06838 -0.01906 0.00614 0.00627 0.00895 0.27615 0.48725 0.10450 0.02952 0.01126 0.00521 0.00509 0.27418 0.48498 0.07209 -0.02605 0.00469 0.01207 0.00458 1.10435 0.88490 0.21691 0.20944 0.20878 0.73368 0.50894 0.50667 0.50523 0.46988 0.36094 0.26158 0.26368 0.04889 0.05307 -0.02517 -0.01308 0.01164 0.01285 0.01186 0.00929 0.01255 0.27431 0.48933 0.07785 0.00328 0.00540 0.00457 0.01135 0.27469 0.48428 0.06831 -0.01911 0.00647 0.00755 0.00734 0.27611 0.48719 0.10376 0.02884 0.01041 0.00637 0.00476 0.27417 0.48495 0.07200 -0.02613 0.00569 0.00451 0.01114 0.27453 0.48840 0.05747 -0.02669 0.01207 0.00474 0.00483 0.27668 0.48583 0.08820 0.01372 0.00565 0.00783 0.00873 0.27656 0.48090 0.08266 0.00906 0.01029 0.00667 0.00539 0.27467 0.48877 0.06551 -0.01963 0.00945 0.00538 0.00666 0.26132 0.53868 0.34616 -0.04055 0.00425 0.00301 0.00405 Mulliken charges: 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 C C H C N N N H H H H B C C C H C C H C C H H H H C H H H H H H H H H -0.387542 -0.922748 0.312425 -0.172653 0.358113 -0.004835 -0.062573 0.446245 0.218812 0.216979 0.217849 0.241725 0.206431 0.203010 -0.597641 0.180304 -0.523496 -0.598626 0.180072 -0.524349 -0.228638 0.133804 0.170330 0.081029 0.173469 -0.356879 0.133914 0.170492 0.082563 0.173676 0.184650 0.113355 0.128459 0.169190 -0.116916 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 13 14 15 17 18 20 21 26 C C C N N N B C C C C C C C C 0.266098 -0.610323 -0.172653 0.358113 -0.004835 0.383672 0.124809 0.386735 0.383082 -0.293507 -0.268998 -0.294220 -0.268110 0.069367 -0.059230 0.00000 205.973 18.367 175.656 -5.446 -17.592 170.157 184.178 6.541 170.302 1.553 -17.412 169.484 -15.0699 -1.3464 -0.0007 -0.0007 -0.0006 7.0173 22.2594 33.8417 66.8037 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.2309 33.8103 66.7578 78.8802 153.7510 179.3214 218.0234 230.8693 252.1678 323.8075 330.0057 346.8878 388.2700 407.9776 410.5899 499.0817 521.8139 598.7202 681.4382 685.4575 707.9302 708.3844 739.9950 767.0605 775.1552 791.9038 828.1674 829.0363 833.9962 852.8933 875.1773 891.3159 937.5208 945.4716 968.4282 1011.6342 1015.7246 1047.9465 1061.4038 1083.3802 1091.8099 1093.8245 1095.3980 1123.3365 1132.4076 1138.4790 1142.1980 1156.5500 1159.6303 1174.6354 1215.7746 1231.6294 1240.8468 1258.5656 1288.6549 1311.5483 1313.5422 1322.3205 1335.0570 1343.0367 1357.2898 1374.7738 1383.1141 1387.5645 1388.3137 1398.5687 1401.6302 1450.4663 1456.1820 1478.4848 1480.0830 1484.0935 1486.2910 1494.0157 1497.9617 1506.3266 1519.8083 1527.0718 1596.3205 2280.2183 2978.9803 2979.6021 2991.6106 2992.1956 3001.6342 3003.4197 3021.9738 3025.9512 3032.7357 3033.6195 3040.9426 3041.8189 3081.3036 3087.5654 3109.8177 3177.6841 3201.1657 3311.8283 3649.4389 1.0633 3.9518 3.4992 3.3933 2.4411 3.0915 3.3363 5.1750 2.0635 2.9680 2.8164 2.8876 2.0811 2.4263 3.6401 2.1882 2.9983 4.3621 3.6763 4.6976 1.6911 5.0704 2.6939 1.6445 3.9074 1.4108 1.4177 2.8468 2.4777 1.4185 1.5254 1.9478 1.5246 2.8134 1.7491 1.7109 1.8784 3.1421 1.9255 1.7300 2.6440 1.8989 2.2223 1.4666 1.5392 1.5855 1.2388 1.0316 1.3376 1.6123 1.8202 1.6865 2.0253 1.4061 1.2216 1.5602 4.5229 1.9089 1.2364 1.3347 1.3294 1.3643 1.3289 1.3604 1.5725 1.4705 3.5276 2.2495 1.5592 1.0859 1.0871 2.2318 1.0479 1.0914 1.0888 1.0940 1.4508 1.0877 3.4880 1.0834 1.0733 1.0738 1.0641 1.0649 1.0723 1.0736 1.0991 1.0991 1.0704 1.0918 1.0937 1.0776 1.0968 1.0323 1.0890 1.1073 1.1066 1.1007 1.0837 0.0003 0.0027 0.0092 0.0124 0.0340 0.0586 0.0934 0.1625 0.0773 0.1834 0.1807 0.2047 0.1848 0.2379 0.3616 0.3211 0.4810 0.9213 1.0058 1.3004 0.4993 1.4991 0.8691 0.5701 1.3833 0.5213 0.5729 1.1528 1.0154 0.6080 0.6884 0.9117 0.7895 1.4818 0.9665 1.0316 1.1418 2.0331 1.2781 1.1964 1.8570 1.3386 1.5711 1.0904 1.1629 1.2108 0.9522 0.8130 1.0598 1.3107 1.5852 1.5073 1.8372 1.3122 1.1952 1.5812 4.5979 1.9665 1.2984 1.4184 1.4429 1.5193 1.4978 1.5432 1.7857 1.6946 4.0832 2.7883 1.9480 1.3985 1.4031 2.8962 1.3639 1.4354 1.4395 1.4625 1.9744 1.4944 5.2368 3.3190 5.6119 5.6167 5.6113 5.6175 5.6923 5.7060 5.9139 5.9296 5.8007 5.9201 5.9587 5.8743 6.1352 5.7980 6.2051 6.5877 6.6815 7.1129 8.5038 0.0100 0.2372 1.6624 1.8462 0.0918 1.3276 0.2355 3.5248 0.0112 2.3956 1.0805 1.7854 2.1912 2.9279 2.0755 4.1625 3.1002 0.0595 1.2843 6.5366 6.8281 4.5039 6.6188 34.0110 4.5355 50.3932 19.6770 0.2311 1.0614 0.5420 1.8216 1.2416 8.2450 12.2239 2.6596 0.1740 0.0768 25.7409 13.5636 15.2126 37.6599 0.6286 24.4559 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