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) 180.95679999999993 0 1 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8214,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.008,.7746,-.0177;4.945,2.5274,-.5829;4.7184,3.4654,-1.8935;4.9904,3.4536,.7663;5.7237,4.6239,-1.9271;5.9763,4.6185,.611;5.6857,5.4538,-.6399;5.5485,5.2823,-2.788;6.7381,4.2183,-2.05;5.9689,5.2714,1.4937;6.9971,4.2176,.531;6.3993,6.2837,-.708;4.6893,5.9069,-.5396;5.2425,2.8809,1.672;3.9855,3.8657,.9528;4.7813,2.8914,-2.8284;3.7054,3.8996,-1.8772; g09 Output=Benzo_Me_cyclo-H2_NBO.log NProcShared=3 Mem=12GB Chk=Benzo_Me_cyclo-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 Benzo_Me_cyclo-H2 ESP (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 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 0 0 180.95679999999993 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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 H 1S 2S 3S 4S 5PX 5PY 5PZ 7 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 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 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 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 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 23 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 24 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 25 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 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 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 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 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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|24 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|25 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|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 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|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27258 0.49518 0.02947 -0.04212 0.01376 0.00464 0.00591 1.10443 0.88467 0.23189 0.23217 0.17308 0.75596 0.52201 0.52370 0.43676 0.45645 0.24519 0.17052 0.34447 0.33046 0.05613 -0.01003 0.01583 0.00537 0.00589 0.01058 0.02142 0.01579 1.10443 0.88468 0.23581 0.22620 0.17374 0.75588 0.52738 0.51578 0.43678 0.46337 0.19035 0.26198 0.36136 -0.19493 -0.03839 0.12648 0.01039 0.00398 0.00972 0.00631 0.01900 0.02012 1.10438 0.88473 0.23198 0.22903 0.17900 0.75240 0.52217 0.51935 0.44984 0.45321 0.20918 0.23675 0.34962 0.23686 0.02844 0.03872 0.02569 0.00572 0.00911 0.00676 0.01573 0.02117 1.10459 0.88457 0.23887 0.22956 0.15343 0.76550 0.54390 0.52774 0.39388 0.45849 0.23539 0.19462 0.29092 -0.20068 -0.13793 -0.01927 -0.07692 0.00539 0.00912 0.01062 0.02066 0.01293 0.27321 0.48674 0.04859 -0.04130 0.00492 0.01291 0.00667 1.10436 0.88467 0.23823 0.22454 0.18012 0.75161 0.53122 0.50914 0.45072 0.43927 0.17976 0.22552 0.36528 0.00274 -0.04238 0.02787 0.05395 0.00403 0.01236 0.00653 0.01580 0.01900 0.27236 0.49331 0.02541 -0.04594 0.00892 0.00973 0.00608 1.10447 0.88462 0.18174 0.24745 0.20070 0.75193 0.44826 0.54417 0.49432 0.43179 0.07899 0.22345 0.37681 -0.07669 0.32270 -0.19086 -0.06812 0.00801 0.01117 0.01150 0.03197 0.02447 0.27202 0.49122 0.04626 -0.03362 0.00528 0.01279 0.00717 1.10437 0.88483 0.22099 0.19959 0.21707 0.73997 0.52456 0.48610 0.51779 0.51992 0.30671 0.22532 0.29465 0.07733 0.02371 -0.03517 -0.01542 0.01391 0.00624 0.01182 0.01495 0.01008 0.27027 0.46969 0.00185 -0.00171 0.00466 0.00389 0.01314 0.27121 0.47475 0.01799 -0.00027 0.01338 0.00384 0.00441 0.27186 0.47092 0.02589 0.00819 0.00575 0.01117 0.00488 1.10438 0.88480 0.23014 0.23332 0.17366 0.74132 0.54127 0.54766 0.43879 0.51760 0.33638 0.34695 0.13759 0.10188 0.03933 -0.01002 -0.04820 0.02011 0.00845 0.01144 0.01090 0.00610 0.27170 0.47130 0.02169 0.00345 0.00621 0.01100 0.00437 0.27127 0.47481 0.01815 -0.00993 0.01341 0.00504 0.00320 0.27023 0.46714 0.01559 0.01926 0.00629 0.01092 0.00507 1.09540 0.89599 0.26120 0.27431 0.25122 0.85863 0.61187 0.62944 0.59530 0.66763 0.38792 0.41842 0.37359 -0.44234 0.01036 -0.03573 -0.05771 0.00882 0.00811 0.00703 0.00736 0.00669 0.25984 0.57357 0.30363 -0.15034 0.00585 0.00292 0.00289 0.24407 0.38029 0.05769 0.06772 0.00894 0.03142 0.01040 1.13188 0.85498 0.14717 0.16399 0.18043 0.58588 0.34380 0.37769 0.40470 0.19496 0.12748 0.15430 0.14373 0.36395 0.07779 0.15328 0.12811 0.03136 0.01153 0.02700 0.01427 0.03044 1.10435 0.88493 0.20146 0.21126 0.22213 0.73062 0.48346 0.50617 0.52308 0.48895 0.30378 0.29909 0.37721 -0.17504 -0.03287 0.00961 -0.01059 0.01155 0.00266 0.01096 0.00923 0.01216 1.10437 0.88491 0.20258 0.20992 0.22035 0.73292 0.48592 0.50264 0.51899 0.48040 0.31146 0.29352 0.36652 -0.07546 0.00633 0.02717 -0.02391 0.01025 0.00467 0.01087 0.00909 0.01210 1.10436 0.88503 0.21260 0.21125 0.20901 0.73417 0.50865 0.51023 0.50160 0.47544 0.30407 0.26929 0.28191 0.11199 -0.01302 0.00894 0.00712 0.01222 0.00537 0.01878 0.01248 0.01204 1.10436 0.88504 0.21162 0.21112 0.21007 0.73492 0.50684 0.51021 0.50362 0.47236 0.30318 0.26430 0.28582 0.07029 -0.04819 0.03527 0.04063 0.01251 0.00506 0.01871 0.01253 0.01208 1.10434 0.88501 0.21409 0.21115 0.20962 0.73489 0.50734 0.50356 0.51312 0.47843 0.34728 0.30503 0.21013 0.06503 0.02467 -0.00999 -0.02352 0.01750 0.00668 0.01325 0.00599 0.01581 0.27489 0.49129 0.07072 -0.01828 0.00495 0.00726 0.00931 0.27405 0.48748 0.08067 -0.00209 0.01096 0.00577 0.00444 0.27481 0.49141 0.07160 -0.01840 0.00473 0.00723 0.00953 0.27405 0.48850 0.08037 -0.00171 0.01098 0.00570 0.00449 0.27449 0.49016 0.06266 -0.02720 0.00797 0.00905 0.00454 0.27354 0.48733 0.07587 0.01762 0.01114 0.00551 0.00446 0.27377 0.49584 0.13163 0.00326 0.00510 0.00744 0.01064 0.27172 0.48712 0.07752 -0.02735 0.01087 0.00588 0.00582 0.27292 0.49083 0.08531 -0.04463 0.00471 0.00746 0.01076 0.27219 0.49148 0.11222 -0.01019 0.01097 0.00618 0.00577 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.220589 -0.532739 -0.100421 -0.509847 0.354611 0.208257 -0.184331 0.230124 -0.042847 0.198884 -0.349336 0.238220 0.214696 0.201333 -0.373843 0.210274 0.224053 0.205506 0.166488 0.001651 0.199474 -0.648701 -0.174155 -0.295608 -0.383529 -0.362335 -0.339384 0.159872 0.138723 0.159086 0.137633 0.178332 0.124525 0.072314 0.168414 0.172629 0.111387 0.00000 alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.341129 -0.336490 -0.333107 -0.316354 -0.292880 0.031534 0.045432 0.046729 0.050155 0.051415 1.140069 1.188971 1.274394 1.202744 1.260272 0.161862 0.242909 1.089211 0.151107 0.150978 5.853596841350D+02 2.0249 -9.0049 2.9898 9.7019 -69.5018 -117.1528 -98.9110 -49.2870 17.3163 2.9538 25.6867 -21.9643 -3.7224 -49.2870 17.3163 2.9538 -1089.6364 -605.9215 82.1924 -561.5792 -440.6976 117.4329 -442.7895 -185.6043 37.4813 21.3619 -11799.0222 -5229.6033 -781.8798 -4186.5348 792.7705 -3224.8116 404.5969 333.0443 385.4097 -3744.2806 -2369.7374 -996.2614 244.1057 166.0023 -979.2509 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_cyclo-H2 ESP 0 1 Version=AM64L-G09RevD.01 HF=-588.1867389 RMSD=5.878e-09 Dipole=0.7966537,-3.5427895,1.1762628 Quadrupole=19.0974634,-16.3299144,-2.767549,-36.6436826,12.8742599,2.1960767 PG=C01 [X(C13H22B1N1)] 0 0.495474 0.688924 -0.713911 0 1.54236 0.504302 -0.496735 0 2.476524 1.512983 -0.690119 0 1.937213 -0.746669 -0.025643 0 3.844334 1.334716 -0.425901 0 2.140376 2.476967 -1.058491 0 3.27728 -0.973621 0.248759 0 1.209911 -1.535539 0.126297 0 4.176273 0.064508 0.042456 0 3.602609 -1.940922 0.618176 0 6.234508 -1.22872 -0.448206 0 6.023071 -1.055088 -1.501638 0 7.310226 -1.215479 -0.274163 0 5.821452 -2.187827 -0.138713 0 5.895238 -0.240365 1.789619 0 5.462399 -1.161968 2.177961 0 6.974808 -0.240561 1.939283 0 5.447737 0.618786 2.28494 0 5.609584 -0.138503 0.337908 0 6.101757 2.016375 -0.719672 0 6.008054 0.774573 -0.017725 0 4.944991 2.527426 -0.582895 0 4.718349 3.465407 -1.893535 0 4.990399 3.453583 0.766272 0 5.72373 4.62393 -1.927059 0 5.976332 4.618489 0.610982 0 5.685661 5.453779 -0.639883 0 5.548456 5.282298 -2.787962 0 6.738085 4.218315 -2.050007 0 5.968877 5.271436 1.493746 0 6.997113 4.217599 0.530983 0 6.399303 6.283706 -0.707986 0 4.689278 5.906927 -0.539582 0 5.242522 2.880857 1.671954 0 3.985507 3.865678 0.952755 0 4.781273 2.891446 -2.828402 0 3.705439 3.899563 -1.877157 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 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8215,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.0081,.7746,-.0177;4.945,2.5274,-.5829;4.7183,3.4654,-1.8935;4.9904,3.4536,.7663;5.7237,4.6239,-1.9271;5.9763,4.6185,.611;5.6857,5.4538,-.6399;5.5485,5.2823,-2.788;6.7381,4.2183,-2.05;5.9689,5.2714,1.4937;6.9971,4.2176,.531;6.3993,6.2837,-.708;4.6893,5.9069,-.5396;5.2425,2.8809,1.672;3.9855,3.8657,.9528;4.7813,2.8914,-2.8284;3.7054,3.8996,-1.8772; NProcShared=3 Mem=12GB OldChk=Benzo_Me_cyclo-H2_ESP.chk Chk=Benzo_Me_cyclo-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 Benzo_Me_cyclo-H2 NBO Structure from the checkpoint file: "Benzo_Me_cyclo-H2_NBO.chk" Charge = 0 Multiplicity = 1 Z-Matrix found in file. H,0,0.495474,0.688924,-0.713911 C,0,1.54236,0.504302,-0.496735 C,0,2.476524,1.512983,-0.690119 C,0,1.937213,-0.746669,-0.025643 C,0,3.844334,1.334716,-0.425901 H,0,2.140376,2.476967,-1.058491 C,0,3.27728,-0.973621,0.248759 H,0,1.209911,-1.535539,0.126297 C,0,4.176273,0.064508,0.042456 H,0,3.602609,-1.940922,0.618176 C,0,6.234508,-1.22872,-0.448206 H,0,6.023071,-1.055088,-1.501638 H,0,7.310226,-1.215479,-0.274163 H,0,5.821452,-2.187827,-0.138713 C,0,5.895238,-0.240365,1.789619 H,0,5.462399,-1.161968,2.177961 H,0,6.974808,-0.240561,1.939283 H,0,5.447737,0.618786,2.28494 N,0,5.609584,-0.138503,0.337908 H,0,6.101757,2.016375,-0.719672 H,0,6.008054,0.774573,-0.017725 B,0,4.944991,2.527426,-0.582895 C,0,4.718349,3.465407,-1.893535 C,0,4.990399,3.453583,0.766272 C,0,5.72373,4.62393,-1.927059 C,0,5.976332,4.618489,0.610982 C,0,5.685661,5.453779,-0.639883 H,0,5.548456,5.282298,-2.787962 H,0,6.738085,4.218315,-2.050007 H,0,5.968877,5.271436,1.493746 H,0,6.997113,4.217599,0.530983 H,0,6.399303,6.283706,-0.707986 H,0,4.689278,5.906927,-0.539582 H,0,5.242522,2.880857,1.671954 H,0,3.985507,3.865678,0.952755 H,0,4.781273,2.891446,-2.828402 H,0,3.705439,3.899563,-1.877157 Recover connectivity data from disk. (5D, 7F) 1 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.084998 0.000000 2.145740 1.388343 0.000000 2.147848 1.393831 2.416281 0.000000 3.422698 2.448201 1.404455 2.851224 0.000000 2.453882 2.136492 1.085338 3.391147 2.146714 0.000000 3.380715 2.397908 2.775951 1.386572 2.470857 3.861089 0.000000 2.482862 2.158621 3.400637 1.083683 3.934904 4.285988 2.145871 0.000000 3.809235 2.724269 2.350296 2.382443 1.393905 3.343190 1.388690 3.371422 0.000000 4.283087 3.386262 3.861239 2.148089 3.446496 4.946421 1.085347 2.476143 2.163861 0.000000 6.056771 5.002197 4.658101 4.344845 3.504944 5.555761 3.048940 5.066633 2.479822 2.927677 0.000000 5.849480 4.849567 4.453263 4.355217 3.408118 5.267553 3.257283 5.103677 2.654879 3.337207 1.088381 0.000000 7.089497 6.022912 5.566166 5.399149 4.305685 6.401303 4.073892 6.121818 3.400041 3.881876 1.089787 1.785830 0.000000 6.080509 5.068172 5.018823 4.144519 4.049664 6.013037 2.845565 4.664978 2.795076 2.357352 1.089168 1.783623 1.783327 0.000000 6.024010 4.972875 4.572848 4.383775 3.405234 5.440093 3.124999 5.137743 2.469892 3.085502 2.469779 3.393006 2.685560 2.741627 0.000000 6.038135 5.029628 4.929168 4.177952 3.953690 5.895109 2.920966 4.736300 2.778263 2.549219 2.738131 3.723604 3.070870 2.558962 1.089730 0.000000 7.062942 6.000041 5.497566 5.430879 4.227938 6.304232 4.131218 6.180447 3.394528 4.001035 2.687863 3.661857 2.441785 3.072481 1.089895 1.786992 0.000000 5.789899 4.796123 4.298682 4.418941 3.229879 5.056679 3.375304 5.221113 2.636774 3.568572 3.391515 4.179837 3.658196 3.727041 1.087998 1.784025 1.786030 0.000000 5.286311 4.201445 3.687860 3.740099 2.422785 4.563553 2.478913 4.620997 1.477459 2.712050 1.482254 2.096432 2.103970 2.114659 1.483051 2.110673 2.106811 2.095379 0.000000 5.761299 4.808759 3.660135 5.045742 2.376325 4.002435 4.225589 6.104254 2.845718 4.867831 3.259135 3.170418 3.479045 4.253398 3.381134 4.348209 3.595277 3.377675 2.450349 0.000000 5.557027 4.499436 3.670023 4.345801 2.272015 4.352042 3.253356 5.327245 1.965512 3.682995 2.061499 2.355819 2.392012 2.970736 2.075890 2.978081 2.407279 2.374972 1.057810 1.429539 0.000000 4.816166 3.959590 2.670940 4.480732 1.630537 2.845102 3.966136 5.564302 2.654799 4.817748 3.973616 3.852370 4.438354 4.816544 3.767288 4.636989 4.259494 3.481399 2.897713 1.272002 2.126503 0.000000 5.189706 4.561370 3.207171 5.381944 2.730878 2.884486 5.135277 6.434153 3.950699 6.064813 5.140286 4.721309 5.590249 6.021237 5.355692 6.208324 5.789326 5.108318 4.331490 2.321953 3.524569 1.627560 0.000000 5.480751 4.709821 3.493790 5.252732 2.687813 3.522239 4.775221 6.292297 3.559851 5.572125 4.994670 5.151499 5.316413 5.773660 3.938429 4.849635 4.354370 3.248320 3.670145 2.347065 2.971089 1.637095 2.673710 0.000000 6.655123 6.041607 4.663942 6.840791 4.074866 4.266648 6.484742 7.907584 5.202109 7.353547 6.058169 5.702792 6.272777 7.043278 6.124090 7.099021 6.338538 5.818787 5.274834 2.898281 4.306268 2.609318 1.534305 3.026800 0.000000 6.872891 6.149283 4.856510 6.745717 4.050149 4.699768 6.219950 7.799086 4.929724 6.975707 5.947973 6.054323 6.049623 6.849231 5.000422 6.011093 5.135339 4.367971 4.778917 2.925298 3.895121 2.619456 3.030631 1.534009 2.550586 0.000000 7.046089 6.456373 5.082416 7.271431 4.516963 4.648192 6.921088 8.334863 5.638092 7.784820 6.707739 6.574330 6.874006 7.659227 6.194326 7.194317 6.382751 5.655825 5.677630 3.463416 4.731383 3.019169 2.541842 2.541937 1.531966 1.531947 0.000000 7.136764 6.642874 5.295795 7.551154 4.905789 4.740882 7.315493 8.590622 6.092576 8.219672 6.952588 6.484007 7.186385 7.930688 7.181526 8.136115 7.408326 6.891504 6.257786 3.905153 5.310841 3.579918 2.188646 4.035865 1.097872 3.489490 2.159276 0.000000 7.294652 6.572831 5.227716 7.197047 4.396210 5.015409 6.649639 8.270662 5.309934 7.408550 5.699960 5.349835 5.745179 6.747734 5.944152 6.960642 5.987658 5.780430 5.094852 2.650140 4.064785 2.868224 2.161177 3.401566 1.099343 2.796653 2.149981 1.758367 0.000000 7.472035 6.803061 5.575999 7.401381 4.867904 5.383344 6.913423 8.417398 5.694890 7.640939 6.789239 7.000012 6.856004 7.637229 5.520228 6.489480 5.620722 4.748129 5.543689 3.938566 4.744245 3.590316 4.037231 2.188887 3.490167 1.098029 2.160054 4.302313 3.776100 0.000000 7.501508 6.678256 5.407565 7.110301 4.377974 5.398530 6.392619 8.170317 5.044201 7.032613 5.585944 5.734242 5.501330 6.546767 4.761485 5.831606 4.675361 4.292830 4.575821 2.685365 3.624051 2.882467 3.411282 2.160089 2.797960 1.099594 2.149180 3.774598 2.593956 1.759191 0.000000 8.133684 7.552220 6.176432 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1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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|24 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|25 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|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 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|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27258 0.49518 0.02947 -0.04212 0.01376 0.00464 0.00591 1.10443 0.88467 0.23189 0.23217 0.17308 0.75596 0.52201 0.52370 0.43676 0.45645 0.24519 0.17052 0.34447 0.33046 0.05613 -0.01003 0.01583 0.00537 0.00589 0.01058 0.02142 0.01579 1.10443 0.88468 0.23581 0.22620 0.17374 0.75588 0.52738 0.51578 0.43678 0.46337 0.19035 0.26198 0.36136 -0.19493 -0.03839 0.12648 0.01039 0.00398 0.00972 0.00631 0.01900 0.02012 1.10438 0.88473 0.23198 0.22903 0.17900 0.75240 0.52217 0.51935 0.44984 0.45321 0.20918 0.23675 0.34962 0.23686 0.02844 0.03872 0.02569 0.00572 0.00911 0.00676 0.01573 0.02117 1.10459 0.88457 0.23887 0.22956 0.15343 0.76550 0.54390 0.52774 0.39388 0.45849 0.23539 0.19462 0.29092 -0.20068 -0.13793 -0.01927 -0.07692 0.00539 0.00912 0.01062 0.02066 0.01293 0.27321 0.48674 0.04859 -0.04130 0.00492 0.01291 0.00667 1.10436 0.88467 0.23823 0.22454 0.18012 0.75161 0.53122 0.50914 0.45072 0.43927 0.17976 0.22552 0.36529 0.00274 -0.04238 0.02787 0.05395 0.00403 0.01236 0.00653 0.01580 0.01900 0.27236 0.49331 0.02541 -0.04594 0.00892 0.00973 0.00608 1.10447 0.88462 0.18174 0.24745 0.20070 0.75193 0.44826 0.54417 0.49432 0.43179 0.07899 0.22345 0.37681 -0.07669 0.32270 -0.19086 -0.06812 0.00801 0.01117 0.01150 0.03197 0.02447 0.27202 0.49122 0.04626 -0.03362 0.00528 0.01279 0.00717 1.10437 0.88483 0.22099 0.19959 0.21707 0.73997 0.52456 0.48610 0.51779 0.51992 0.30671 0.22532 0.29465 0.07733 0.02371 -0.03517 -0.01542 0.01391 0.00624 0.01182 0.01495 0.01008 0.27027 0.46969 0.00185 -0.00171 0.00466 0.00389 0.01314 0.27121 0.47475 0.01799 -0.00027 0.01338 0.00384 0.00441 0.27186 0.47092 0.02589 0.00819 0.00575 0.01117 0.00488 1.10438 0.88480 0.23014 0.23332 0.17366 0.74132 0.54127 0.54766 0.43879 0.51760 0.33638 0.34695 0.13759 0.10188 0.03933 -0.01002 -0.04820 0.02011 0.00845 0.01144 0.01090 0.00610 0.27170 0.47130 0.02169 0.00345 0.00621 0.01100 0.00437 0.27127 0.47481 0.01815 -0.00993 0.01341 0.00504 0.00320 0.27023 0.46714 0.01559 0.01926 0.00629 0.01092 0.00507 1.09540 0.89599 0.26120 0.27431 0.25122 0.85863 0.61187 0.62944 0.59530 0.66763 0.38792 0.41842 0.37359 -0.44234 0.01036 -0.03573 -0.05771 0.00882 0.00811 0.00703 0.00736 0.00669 0.25984 0.57357 0.30363 -0.15034 0.00585 0.00292 0.00289 0.24407 0.38029 0.05769 0.06772 0.00894 0.03142 0.01040 1.13188 0.85498 0.14717 0.16399 0.18043 0.58588 0.34380 0.37769 0.40470 0.19496 0.12748 0.15430 0.14373 0.36395 0.07779 0.15328 0.12811 0.03136 0.01153 0.02700 0.01427 0.03044 1.10435 0.88493 0.20146 0.21126 0.22213 0.73062 0.48346 0.50617 0.52308 0.48895 0.30378 0.29909 0.37721 -0.17504 -0.03287 0.00961 -0.01059 0.01155 0.00266 0.01096 0.00923 0.01216 1.10437 0.88491 0.20258 0.20992 0.22035 0.73292 0.48592 0.50264 0.51899 0.48040 0.31146 0.29352 0.36652 -0.07546 0.00633 0.02717 -0.02391 0.01025 0.00467 0.01087 0.00909 0.01210 1.10436 0.88503 0.21260 0.21125 0.20901 0.73417 0.50865 0.51023 0.50160 0.47544 0.30407 0.26929 0.28191 0.11199 -0.01302 0.00894 0.00712 0.01222 0.00537 0.01878 0.01248 0.01204 1.10436 0.88504 0.21162 0.21112 0.21007 0.73492 0.50684 0.51021 0.50362 0.47236 0.30318 0.26430 0.28582 0.07029 -0.04819 0.03527 0.04063 0.01251 0.00506 0.01871 0.01253 0.01208 1.10434 0.88501 0.21409 0.21115 0.20962 0.73489 0.50734 0.50356 0.51312 0.47843 0.34728 0.30503 0.21013 0.06503 0.02467 -0.00999 -0.02352 0.01750 0.00668 0.01325 0.00599 0.01581 0.27489 0.49129 0.07072 -0.01828 0.00495 0.00726 0.00931 0.27405 0.48748 0.08067 -0.00209 0.01096 0.00577 0.00444 0.27481 0.49141 0.07160 -0.01840 0.00473 0.00723 0.00953 0.27405 0.48850 0.08037 -0.00171 0.01098 0.00570 0.00449 0.27449 0.49016 0.06266 -0.02720 0.00797 0.00905 0.00454 0.27354 0.48733 0.07587 0.01762 0.01114 0.00551 0.00446 0.27377 0.49584 0.13163 0.00326 0.00510 0.00744 0.01064 0.27172 0.48712 0.07752 -0.02735 0.01087 0.00588 0.00582 0.27292 0.49083 0.08531 -0.04463 0.00471 0.00746 0.01076 0.27219 0.49148 0.11222 -0.01019 0.01097 0.00618 0.00577 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.220589 -0.532740 -0.100421 -0.509847 0.354612 0.208257 -0.184331 0.230124 -0.042847 0.198884 -0.349336 0.238220 0.214696 0.201333 -0.373843 0.210274 0.224053 0.205506 0.166488 0.001650 0.199474 -0.648700 -0.174155 -0.295607 -0.383529 -0.362335 -0.339384 0.159872 0.138723 0.159086 0.137633 0.178332 0.124525 0.072313 0.168414 0.172629 0.111387 0.00000 alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.341129 -0.336490 -0.333106 -0.316354 -0.292880 0.031534 0.045432 0.046729 0.050155 0.051415 1.140069 1.188971 1.274394 1.202744 1.260272 0.161862 0.242909 1.089211 0.151107 0.150978 5.853596839025D+02 2.0249 -9.0049 2.9898 9.7019 -69.5018 -117.1528 -98.9110 -49.2870 17.3163 2.9538 25.6867 -21.9643 -3.7224 -49.2870 17.3163 2.9538 -1089.6364 -605.9215 82.1924 -561.5792 -440.6976 117.4329 -442.7895 -185.6043 37.4813 21.3619 -11799.0225 -5229.6033 -781.8798 -4186.5349 792.7706 -3224.8116 404.5969 333.0443 385.4097 -3744.2807 -2369.7374 -996.2614 244.1057 166.0023 -979.2509 GINC-INSTRUMENT5 MEDEA 2021-05-25T00:00:00.000 0 Benzo_Me_cyclo-H2 NBO 0 1 Version=AM64L-G09RevD.01 HF=-588.1867389 RMSD=2.190e-09 Dipole=0.7966537,-3.5427896,1.1762629 Quadrupole=19.0974623,-16.3299141,-2.7675482,-36.6436844,12.8742606,2.1960768 PG=C01 [X(C13H22B1N1)] 0 0.495474 0.688924 -0.713911 0 1.54236 0.504302 -0.496735 0 2.476524 1.512983 -0.690119 0 1.937213 -0.746669 -0.025643 0 3.844334 1.334716 -0.425901 0 2.140376 2.476967 -1.058491 0 3.27728 -0.973621 0.248759 0 1.209911 -1.535539 0.126297 0 4.176273 0.064508 0.042456 0 3.602609 -1.940922 0.618176 0 6.234508 -1.22872 -0.448206 0 6.023071 -1.055088 -1.501638 0 7.310226 -1.215479 -0.274163 0 5.821452 -2.187827 -0.138713 0 5.895238 -0.240365 1.789619 0 5.462399 -1.161968 2.177961 0 6.974808 -0.240561 1.939283 0 5.447737 0.618786 2.28494 0 5.609584 -0.138503 0.337908 0 6.101757 2.016375 -0.719672 0 6.008054 0.774573 -0.017725 0 4.944991 2.527426 -0.582895 0 4.718349 3.465407 -1.893535 0 4.990399 3.453583 0.766272 0 5.72373 4.62393 -1.927059 0 5.976332 4.618489 0.610982 0 5.685661 5.453779 -0.639883 0 5.548456 5.282298 -2.787962 0 6.738085 4.218315 -2.050007 0 5.968877 5.271436 1.493746 0 6.997113 4.217599 0.530983 0 6.399303 6.283706 -0.707986 0 4.689278 5.906927 -0.539582 0 5.242522 2.880857 1.671954 0 3.985507 3.865678 0.952755 0 4.781273 2.891446 -2.828402 0 3.705439 3.899563 -1.877157 Gaussian 16 GINC-IRENE3555 ZOUBRITL Me_cyclo-H2 DZ ES64L-G16RevC.01 16-Apr-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) 180.95679999999993 0 1 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.3682,.57,-.3894;1.4334,.4301,-.2391;2.2956,1.5074,-.3801;1.9246,-.8305,.0936;3.6879,1.4046,-.2029;1.8751,2.4705,-.6423;3.2881,-.9906,.2739;1.2558,-1.6754,.2073;4.1151,.1165,.1218;3.6933,-1.9651,.5276;6.1795,-.9048,-.7664;5.8893,-.5014,-1.7344;7.2637,-.8809,-.6576;5.8163,-1.9272,-.6683;5.9754,-.4879,1.6519;5.6432,-1.5107,1.8257;7.0613,-.4331,1.7281;5.5157,.1816,2.3747;5.572,-.0611,.2911;5.8988,2.2692,-.2412;5.9021,.9331,.1315;4.7107,2.6883,-.3715;4.9479,3.2173,-1.8901;4.6995,3.7724,.8397;6.0282,4.3164,-1.8808;5.8033,4.8194,.5929;5.8141,5.4,-.8223;6.0975,4.7736,-2.8784;7.0027,3.8443,-1.692;5.7148,5.6293,1.3311;6.7785,4.3455,.7736;6.6116,6.1466,-.9016;4.8792,5.9383,-1.0169;4.8822,3.3005,1.7825;3.7473,4.2555,.9094;5.2748,2.4238,-2.5291;4.0397,3.6016,-2.3053; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_cyclo-H2.log NProcShared=64 Mem=60GB Chk=Me_cyclo-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 Me_cyclo-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 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0849 1.3869 1.3932 1.4073 1.0831 1.3846 1.0836 1.3954 1.65 1.3903 1.0855 1.4774 1.0881 1.0899 1.0895 1.483 1.0894 1.09 1.0872 1.482 1.0597 1.2666 1.6255 1.6256 1.5412 1.07 1.07 1.5412 1.07 1.07 1.5298 1.0995 1.0992 1.5298 1.0995 1.0992 1.0954 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.7457 119.7302 120.5241 123.0545 118.2908 118.6543 118.8758 120.8616 120.2623 113.5567 122.9299 123.5129 118.6472 120.1231 121.2297 125.3403 116.0782 118.574 110.2459 109.8267 108.3147 110.0685 108.8963 109.4552 109.8632 110.0671 109.5081 110.1096 108.7162 108.5458 112.995 114.0945 100.2034 112.2994 107.3802 108.8834 108.2735 116.0469 116.0042 93.8394 98.6553 118.6891 109.1954 111.1755 110.8279 108.5618 109.9445 107.0907 109.1955 111.1733 110.8416 108.5636 109.9397 107.0817 114.2775 109.5881 108.4302 110.0055 108.0237 106.1776 114.268 109.5912 108.4369 110.0061 108.0227 106.1785 111.8569 109.3163 110.1473 109.3176 110.157 105.8616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 -179.9279 -0.146 0.0459 179.8277 179.6381 -0.1608 -0.3356 179.8655 0.2575 179.9989 -179.5236 0.2178 0.298 -179.6361 -179.9018 0.164 -0.2987 178.6895 179.9616 -1.0502 -175.6588 -71.7797 74.6217 4.0569 107.936 -105.6626 0.0285 -178.9366 179.962 0.9968 -112.2381 117.8714 1.7215 66.8221 -63.0684 -179.2183 52.4758 -176.7279 -57.0644 172.3821 -56.8217 62.8418 -67.2489 63.5474 -176.7891 69.1849 -61.0507 -179.8342 -170.7738 58.9905 -59.793 -51.0013 178.7631 59.9796 -174.3716 -54.6135 64.3708 -61.8778 57.8804 176.8646 40.1661 159.9243 -81.0915 174.3473 54.5882 -64.3923 59.0606 -60.6986 -179.6791 -40.1761 -159.9352 81.0843 -48.4045 -172.3813 72.1319 -169.7626 66.2606 -49.2263 73.3883 -50.5885 -166.0753 48.4195 172.3927 -72.1142 169.7762 -66.2507 49.2425 -73.3872 50.5859 166.0791 59.989 -178.7937 -62.8751 -176.258 -55.0407 60.8779 -60.7733 60.4441 176.3626 -59.9953 178.7881 62.8633 176.2542 55.0376 -60.8872 60.7686 -60.448 -176.3728 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 46 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00287 0.00407 0.00431 0.00446 0.00556 0.00811 0.01355 0.01577 0.01705 0.01948 0.02129 0.02188 0.02225 0.02231 0.02245 0.02263 0.02670 0.03116 0.03563 0.03750 0.03771 0.04126 0.04637 0.04732 0.04848 0.04999 0.05438 0.05548 0.05750 0.05883 0.05995 0.06084 0.06156 0.06241 0.06526 0.07482 0.07606 0.07732 0.08047 0.08202 0.08256 0.08353 0.08420 0.11302 0.11789 0.12224 0.15088 0.15557 0.15846 0.15962 0.16001 0.16015 0.16068 0.16099 0.16255 0.16426 0.16452 0.17123 0.17945 0.18360 0.19018 0.20065 0.20783 0.21479 0.22001 0.22116 0.22893 0.24203 0.24623 0.27291 0.28498 0.28737 0.29418 0.31398 0.33618 0.33749 0.33767 0.33786 0.33922 0.34129 0.34199 0.34794 0.34825 0.34894 0.34990 0.35013 0.35102 0.35248 0.35412 0.35428 0.35526 0.35566 0.35720 0.36960 0.37138 0.37271 0.38401 0.38653 0.42554 0.44833 0.47253 0.47604 0.48126 0.75996 -2.84897137e-09 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 R38 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 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 2.05263 2.62732 2.63780 2.65645 2.05352 2.62407 2.05021 2.63862 3.08273 2.62867 2.05368 2.79300 2.05848 2.06123 2.06047 2.80198 2.06143 2.06143 2.05826 2.80397 2.00861 2.40740 3.07986 3.09572 2.90084 2.07784 2.08474 2.89999 2.08261 2.08375 2.89747 2.07737 2.07929 2.89750 2.07760 2.07968 2.07462 2.07891 2.09197 2.08705 2.10416 2.13852 2.07732 2.06734 2.08062 2.10646 2.09610 1.99262 2.14878 2.14074 2.06278 2.09972 2.12069 2.18766 2.00576 2.08972 1.92227 1.91919 1.88979 1.91644 1.90015 1.91570 1.92256 1.91988 1.90811 1.92269 1.90355 1.88656 1.98912 1.97171 1.74705 1.97032 1.87836 1.88840 1.90940 1.98555 1.93470 1.84475 1.86283 1.92050 1.93875 1.95957 1.92138 1.91567 1.88116 1.84342 1.94082 1.97165 1.90611 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-0.00003 -0.00003 -0.00008 -0.00004 -0.00004 -0.00007 -0.00004 -0.00003 -0.00002 -0.00003 -0.00003 0.00003 0.00002 0.00002 0.00005 0.00004 0.00004 -0.00001 -0.00008 -0.00005 0.00000 -0.00007 -0.00004 -0.00003 -0.00010 -0.00007 -0.00007 -0.00004 -0.00007 -0.00007 -0.00005 -0.00007 -0.00007 -0.00005 -0.00007 0.00001 -0.00002 0.00000 0.00006 0.00004 0.00006 0.00005 0.00003 0.00005 0.00004 0.00005 0.00004 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 2.05263 2.62732 2.63780 2.65646 2.05352 2.62407 2.05021 2.63862 3.08272 2.62868 2.05368 2.79301 2.05847 2.06123 2.06047 2.80201 2.06143 2.06143 2.05826 2.80395 2.00859 2.40742 3.07986 3.09572 2.90085 2.07784 2.08473 2.90000 2.08261 2.08375 2.89746 2.07737 2.07929 2.89751 2.07760 2.07967 2.07462 2.07892 2.09197 2.08705 2.10416 2.13852 2.07733 2.06733 2.08063 2.10645 2.09610 1.99263 2.14875 2.14077 2.06278 2.09972 2.12068 2.18765 2.00576 2.08973 1.92228 1.91919 1.88980 1.91644 1.90015 1.91568 1.92256 1.91988 1.90809 1.92269 1.90355 1.88658 1.98911 1.97173 1.74709 1.97028 1.87840 1.88836 1.90941 1.98558 1.93465 1.84478 1.86284 1.92048 1.93874 1.95959 1.92138 1.91566 1.88118 1.84342 1.94083 1.97167 1.90607 1.90854 1.89533 1.83729 1.95452 1.94709 1.90546 1.90682 1.89186 1.85464 1.95419 1.94793 1.90376 1.90802 1.89107 1.85540 1.96593 1.92013 1.89906 1.91847 1.89897 1.85788 3.14081 0.00046 -0.00068 -3.14103 -3.14135 -0.00045 0.00015 3.14104 0.00053 -3.09317 3.14088 0.04718 0.00048 3.13790 -3.14042 -0.00301 0.00014 -3.13113 3.09408 -0.03719 -2.80347 -0.74507 1.43009 0.39003 2.44843 -1.65959 -0.00064 3.13017 -3.13801 -0.00720 -2.11541 1.88840 -0.11584 1.03588 -1.24349 3.03545 0.90761 -3.09549 -1.01288 2.99748 -1.00562 1.07698 -1.18757 1.09251 -3.10806 1.17752 -1.11128 3.09506 -3.00257 0.99182 -1.08503 -0.91214 3.08225 1.00540 3.07480 -1.05587 0.99249 -1.11309 1.03942 3.08778 0.89205 3.04456 -1.19026 -3.10008 1.02945 -1.00875 1.10520 -1.04846 -3.08665 -0.88845 -3.04210 1.20289 -0.95930 -3.10276 1.13591 -3.13679 1.00293 -1.04158 1.14691 -0.99655 -3.04107 0.94850 3.09390 -1.14439 3.13783 -0.99996 1.04494 -1.14920 0.99620 3.04110 1.01970 -3.11652 -1.08742 -3.09736 -0.95039 1.07871 -1.08344 1.06353 3.09263 -1.01431 3.12098 1.09286 3.10103 0.95314 -1.07499 1.08599 -1.06190 -3.09003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000417 0.000108 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.015546e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0862 1.3903 1.3959 1.4057 1.0867 1.3886 1.0849 1.3963 1.6313 1.391 1.0868 1.478 1.0893 1.0908 1.0904 1.4827 1.0909 1.0909 1.0892 1.4838 1.0629 1.2739 1.6298 1.6382 1.5351 1.0995 1.1032 1.5346 1.1021 1.1027 1.5333 1.0993 1.1003 1.5333 1.0994 1.1005 1.0978 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8613 119.5792 120.5595 122.5284 119.0217 118.4498 119.211 120.691 120.0979 114.1689 123.1159 122.6557 118.1883 120.3048 121.5064 125.3438 114.9216 119.732 110.1379 109.9615 108.2769 109.8041 108.8708 109.7616 110.1544 110.0008 109.3265 110.1621 109.0653 108.0921 113.9682 112.9704 100.0987 112.8913 107.6223 108.1973 109.4007 113.7636 110.8504 105.6961 106.7321 110.0364 111.0824 112.2753 110.0871 109.7598 107.7824 105.6203 111.2008 112.967 109.2118 109.3492 108.5958 105.27 111.9863 111.5597 109.1738 109.2535 108.3955 106.2625 111.9681 111.6071 109.0769 109.3223 108.35 106.3066 112.6402 110.0161 108.8075 109.9194 108.8033 106.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9557 0.0273 -0.0392 -179.9676 -179.9858 -0.0256 0.0091 179.9694 0.0289 -177.2292 179.9577 2.6996 0.0275 179.7861 -179.933 -0.1744 0.0103 -179.3983 177.2826 -2.126 -160.623 -42.6892 81.9416 22.3485 140.2823 -95.0869 -0.0386 179.3438 -179.7941 -0.4117 -121.2061 108.1929 -6.6426 59.3494 -71.2516 173.9129 52.0099 -177.3501 -58.0226 171.7494 -57.6106 61.7168 -68.035 62.605 -178.0676 67.4704 -63.6699 177.3357 -172.0304 56.8293 -62.1651 -52.2579 176.6017 57.6074 176.1744 -60.4952 56.8673 -63.7772 59.5533 176.9158 51.1078 174.4383 -68.1992 -177.6207 58.9877 -57.7939 63.3233 -60.0683 -176.85 -50.9023 -174.294 68.9244 -54.9601 -177.7725 65.0866 -179.7212 57.4665 -59.6744 65.7169 -57.0954 -174.2363 54.3447 177.2682 -65.569 179.7807 -57.2958 59.867 -65.8472 57.0763 174.239 58.4219 -178.5661 -62.3071 -177.4675 -54.4556 61.8035 -62.0784 60.9336 177.1926 -58.1155 178.8186 62.6159 177.6759 54.61 -61.5927 62.2225 -60.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 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 0 0 180.95679999999993 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3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 36 H 1S 2S 3PX 3PY 3PZ 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53316 0.32713 0.00715 0.00208 0.00271 1.99656 0.67970 0.74374 0.74016 0.57156 0.48979 0.24757 0.19706 0.40211 0.00345 0.00348 0.00623 0.01251 0.00954 1.99656 0.67810 0.75201 0.72837 0.57379 0.53295 0.20866 0.27735 0.42136 0.00266 0.00572 0.00389 0.01119 0.01212 1.99649 0.67630 0.74127 0.73486 0.58959 0.50509 0.22271 0.24840 0.41193 0.00367 0.00526 0.00409 0.00952 0.01230 1.99703 0.68231 0.77014 0.74284 0.51264 0.53789 0.15831 0.14997 0.32125 0.00337 0.00523 0.00643 0.01244 0.00658 0.53208 0.33703 0.00228 0.00675 0.00313 1.99652 0.67621 0.75622 0.72322 0.59253 0.46635 0.20557 0.23708 0.42133 0.00271 0.00728 0.00398 0.00950 0.01125 0.53253 0.32481 0.00446 0.00492 0.00277 1.99663 0.67612 0.60716 0.78250 0.65519 0.44610 0.11266 0.19278 0.41910 0.00508 0.00672 0.00680 0.01894 0.01437 0.53044 0.33359 0.00235 0.00660 0.00334 1.99640 0.65874 0.72185 0.66173 0.70955 0.58645 0.32000 0.23993 0.30781 0.00993 0.00433 0.00838 0.01084 0.00691 0.52286 0.27259 0.00220 0.00179 0.00693 0.52572 0.29026 0.00715 0.00177 0.00201 0.52514 0.29408 0.00275 0.00600 0.00227 1.99644 0.65977 0.74650 0.75597 0.58887 0.58753 0.35079 0.36911 0.14378 0.01410 0.00569 0.00806 0.00807 0.00443 0.52487 0.29440 0.00301 0.00565 0.00228 0.52595 0.29173 0.00711 0.00226 0.00157 0.52158 0.27385 0.00298 0.00560 0.00257 1.99720 0.76607 0.83957 0.87020 0.81119 0.83334 0.44838 0.45792 0.40778 0.01078 0.01019 0.00870 0.00895 0.00826 0.52432 0.68831 0.00315 0.00151 0.00134 0.46013 0.19129 0.00483 0.01864 0.00567 1.99670 0.49843 0.47890 0.52522 0.55880 0.26060 0.12007 0.13527 0.19475 0.01436 0.00450 0.01317 0.00644 0.01605 1.99700 0.64499 0.66210 0.69136 0.72362 0.60416 0.28590 0.29443 0.36903 0.00763 0.00138 0.00703 0.00574 0.00803 1.99698 0.64775 0.66542 0.68889 0.71652 0.59159 0.28635 0.29086 0.35016 0.00710 0.00257 0.00672 0.00556 0.00804 1.99685 0.64972 0.69565 0.69423 0.68622 0.56944 0.31200 0.28167 0.27804 0.00811 0.00289 0.01235 0.00797 0.00788 1.99683 0.65016 0.69365 0.69410 0.68831 0.56684 0.30853 0.28088 0.28032 0.00816 0.00285 0.01235 0.00802 0.00782 1.99679 0.65028 0.69793 0.69264 0.69166 0.56718 0.32575 0.29424 0.24972 0.01110 0.00364 0.00847 0.00398 0.01087 0.53404 0.37670 0.00236 0.00369 0.00502 0.53088 0.37592 0.00594 0.00291 0.00228 0.53401 0.37728 0.00227 0.00380 0.00501 0.53100 0.37846 0.00597 0.00289 0.00227 0.53325 0.36924 0.00415 0.00478 0.00218 0.53022 0.36858 0.00598 0.00296 0.00219 0.53185 0.41910 0.00253 0.00384 0.00562 0.52703 0.39731 0.00589 0.00308 0.00302 0.53015 0.39923 0.00234 0.00396 0.00562 0.52803 0.40293 0.00589 0.00318 0.00300 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.127769 -0.103467 -0.204719 -0.161503 0.093581 0.118730 -0.109753 0.130505 0.059870 0.123675 -0.242839 0.193631 0.173101 0.169761 -0.239123 0.169777 0.171388 0.193427 -0.478531 -0.218625 0.319445 0.176739 -0.302394 -0.264514 -0.203021 -0.198822 -0.204231 0.078185 0.082062 0.077635 0.079404 0.086400 0.090065 0.037049 0.063674 0.058706 0.056964 -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 -0.333118 -0.328345 -0.325448 -0.308892 -0.284330 0.062989 0.073664 0.132904 0.164872 0.181885 1.134580 1.195447 1.240067 1.210331 1.252903 1.359577 1.362754 0.997069 1.115034 1.026632 5.839584323226D+02 1.8502 -8.9918 2.8452 9.6110 -69.2439 -115.4773 -96.6010 -49.1677 16.4899 3.0581 24.5302 -21.7033 -2.8270 -49.1677 16.4899 3.0581 -1076.6420 -595.2570 78.1977 -554.1390 -436.0803 112.3736 -433.8775 -180.9092 36.2640 21.3827 -11627.9713 -5138.6685 -748.5864 -4120.3170 763.4354 -3166.8513 392.7342 320.7873 370.9761 -3689.9175 -2322.5972 -971.7497 239.7891 162.8269 -954.5063 0 -588.0646166 6.136E-9 3.129E-6 18.2376163,-16.1358375,-2.1017788,-36.5549984,12.2598126,2.2735863 C01 [X(C13H22B1N1)] 0.727944 -3.5376538 1.119399 0.000000320 -0.000000416 -0.000004463 0.000001801 -0.000002547 -0.000003538 -0.000002372 0.000000867 -0.000003250 -0.000001304 0.000001141 -0.000004381 0.000006063 -0.000002716 0.000006433 0.000002621 -0.000000485 -0.000003754 -0.000001298 0.000001357 0.000001726 -0.000000100 -0.000000280 -0.000003460 -0.000004320 -0.000002527 -0.000004356 -0.000000278 -0.000000484 -0.000002222 0.000003954 -0.000006337 -0.000003403 0.000000634 -0.000001436 0.000002163 -0.000000298 0.000000422 0.000003840 0.000001191 -0.000000010 0.000003312 -0.000001074 0.000000218 -0.000004701 -0.000002238 0.000000449 -0.000001786 -0.000001492 0.000000978 0.000002156 -0.000002329 0.000000430 0.000002038 -0.000000610 0.000013572 0.000000821 0.000002812 -0.000001427 0.000001385 0.000001486 -0.000004048 0.000012735 -0.000003983 0.000003735 -0.000005557 -0.000004209 0.000002845 0.000002994 -0.000001235 -0.000005484 -0.000001091 0.000006649 0.000000448 0.000001490 0.000001715 0.000000536 0.000001980 -0.000002175 -0.000001122 -0.000001090 0.000002371 -0.000000057 0.000003370 0.000003177 0.000000246 0.000002552 -0.000002324 0.000001474 -0.000000428 -0.000002039 0.000000659 0.000002328 0.000000542 0.000001753 -0.000000118 -0.000000549 0.000000426 0.000000703 -0.000004578 0.000000628 0.000001644 -0.000001222 -0.000000101 -0.000002276 0.000003389 -0.000000478 -0.000002351 0.000001302 -0.000002227 -0.000001445 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4876,.6972,-.685;1.5369,.5085,-.4769;2.4725,1.5198,-.6637;1.9337,-.7505,-.0232;3.8432,1.3375,-.4112;2.1359,2.4906,-1.0174;3.277,-.9833,.2408;1.2054,-1.5411,.1238;4.1763,.0587,.0399;3.6051,-1.9558,.598;6.2324,-1.237,-.4671;6.0093,-1.0649,-1.5193;7.3109,-1.2211,-.3044;5.8255,-2.1984,-.1527;5.9067,-.2474,1.7749;5.4682,-1.1649,2.1697;6.9879,-.2552,1.9192;5.4681,.6181,2.2697;5.612,-.1472,.3241;6.1072,2.0241,-.6715;6.0064,.7735,-.0318;4.944,2.5319,-.5625;4.7375,3.4506,-1.8928;4.9657,3.4777,.7749;5.7439,4.6092,-1.9254;5.9566,4.6389,.6174;5.6838,5.4579,-.6498;5.5861,5.2569,-2.7995;6.7612,4.2016,-2.0236;5.9414,5.3054,1.4916;6.9781,4.2341,.5551;6.3967,6.2899,-.7181;4.6839,5.91,-.5714;5.2027,2.9175,1.6939;3.9586,3.8949,.9407;4.8149,2.8647,-2.82;3.7234,3.8849,-1.8997; Gaussian 16 GINC-IRENE3555 ZOUBRITL Me_cyclo-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 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4876,.6972,-.685;1.5369,.5085,-.4769;2.4725,1.5198,-.6637;1.9337,-.7505,-.0232;3.8432,1.3375,-.4112;2.1359,2.4906,-1.0174;3.277,-.9833,.2408;1.2054,-1.5411,.1238;4.1763,.0587,.0399;3.6051,-1.9558,.598;6.2324,-1.237,-.4671;6.0093,-1.0649,-1.5193;7.3109,-1.2211,-.3044;5.8255,-2.1984,-.1527;5.9067,-.2474,1.7749;5.4682,-1.1649,2.1697;6.9879,-.2552,1.9192;5.4681,.6181,2.2697;5.612,-.1472,.3241;6.1072,2.0241,-.6715;6.0064,.7735,-.0319;4.944,2.5319,-.5625;4.7375,3.4506,-1.8928;4.9657,3.4777,.7749;5.7439,4.6092,-1.9254;5.9566,4.6389,.6174;5.6838,5.4579,-.6498;5.5861,5.2569,-2.7995;6.7612,4.2016,-2.0236;5.9414,5.3054,1.4916;6.9781,4.2341,.5551;6.3967,6.2899,-.7181;4.6839,5.91,-.5714;5.2027,2.9175,1.6939;3.9586,3.8949,.9407;4.8149,2.8647,-2.82;3.7234,3.8849,-1.8997; Me_cyclo-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 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0862 1.3903 1.3959 1.4057 1.0867 1.3886 1.0849 1.3963 1.6313 1.391 1.0868 1.478 1.0893 1.0908 1.0904 1.4827 1.0909 1.0909 1.0892 1.4838 1.0629 1.2739 1.6298 1.6382 1.5351 1.0995 1.1032 1.5346 1.1021 1.1027 1.5333 1.0993 1.1003 1.5333 1.0994 1.1005 1.0978 1.1001 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8613 119.5792 120.5595 122.5284 119.0217 118.4498 119.211 120.691 120.0979 114.1689 123.1159 122.6557 118.1883 120.3048 121.5064 125.3438 114.9216 119.732 110.1379 109.9615 108.2769 109.8041 108.8708 109.7616 110.1544 110.0008 109.3265 110.1621 109.0653 108.0921 113.9682 112.9704 100.0987 112.8913 107.6223 108.1973 109.4007 113.7636 110.8504 105.6961 106.7321 110.0364 111.0824 112.2753 110.0871 109.7598 107.7824 105.6203 111.2008 112.967 109.2118 109.3492 108.5958 105.27 111.9863 111.5597 109.1738 109.2535 108.3955 106.2625 111.9681 111.6071 109.0769 109.3223 108.35 106.3066 112.6402 110.0161 108.8075 109.9194 108.8033 106.449 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.9557 0.0273 -0.0392 -179.9676 -179.9858 -0.0256 0.0091 179.9694 0.0289 -177.2292 179.9577 2.6996 0.0275 179.7861 -179.933 -0.1744 0.0103 -179.3983 177.2826 -2.126 -160.623 -42.6892 81.9416 22.3485 140.2823 -95.0869 -0.0386 179.3438 -179.7941 -0.4117 -121.2061 108.1929 -6.6426 59.3494 -71.2516 173.9129 52.0099 -177.3501 -58.0226 171.7494 -57.6106 61.7168 -68.035 62.605 -178.0676 67.4704 -63.6699 177.3357 -172.0304 56.8293 -62.1651 -52.2579 176.6017 57.6074 176.1744 -60.4952 56.8673 -63.7772 59.5533 176.9158 51.1078 174.4383 -68.1992 -177.6207 58.9877 -57.7939 63.3233 -60.0683 -176.85 -50.9023 -174.294 68.9244 -54.9601 -177.7725 65.0866 -179.7212 57.4665 -59.6744 65.7169 -57.0954 -174.2363 54.3447 177.2682 -65.569 179.7807 -57.2958 59.867 -65.8472 57.0763 174.239 58.4219 -178.5661 -62.3071 -177.4675 -54.4556 61.8035 -62.0784 60.9336 177.1926 -58.1155 178.8186 62.6159 177.6759 54.61 -61.5927 62.2225 -60.8434 -177.0461 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00293 0.00308 0.00405 0.00418 0.00504 0.00790 0.01320 0.01355 0.01709 0.01717 0.01885 0.01991 0.02258 0.02573 0.02702 0.02765 0.03036 0.03058 0.03324 0.03469 0.03538 0.03763 0.03871 0.03935 0.03990 0.04208 0.04635 0.04810 0.04879 0.04901 0.04914 0.05157 0.05288 0.05596 0.05827 0.06009 0.06048 0.06652 0.06952 0.07114 0.07234 0.07841 0.07886 0.09765 0.10438 0.11046 0.11261 0.11886 0.12390 0.12688 0.13416 0.13899 0.14584 0.15431 0.15680 0.15922 0.16527 0.17419 0.17564 0.17937 0.18199 0.19336 0.19497 0.19658 0.20088 0.20353 0.20706 0.21648 0.23404 0.25286 0.25690 0.27221 0.27635 0.28147 0.28926 0.31959 0.32050 0.32402 0.32550 0.32590 0.32787 0.32853 0.32980 0.33247 0.33319 0.33670 0.33826 0.35234 0.35386 0.35454 0.35633 0.35775 0.36087 0.36234 0.36295 0.36434 0.36562 0.36864 0.39344 0.43008 0.47046 0.49087 0.52371 0.75977 Angle between quadratic step and forces= 70.43 degrees. 1 2 0.00018479 0.00000002 0.00000001 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 R38 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 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 2.05263 2.62732 2.63780 2.65645 2.05352 2.62407 2.05021 2.63862 3.08273 2.62867 2.05368 2.79300 2.05848 2.06123 2.06047 2.80198 2.06143 2.06143 2.05826 2.80397 2.00861 2.40740 3.07986 3.09572 2.90084 2.07784 2.08474 2.89999 2.08261 2.08375 2.89747 2.07737 2.07929 2.89750 2.07760 2.07968 2.07462 2.07891 2.09197 2.08705 2.10416 2.13852 2.07732 2.06734 2.08062 2.10646 2.09610 1.99262 2.14878 2.14074 2.06278 2.09972 2.12069 2.18766 2.00576 2.08972 1.92227 1.91919 1.88979 1.91644 1.90015 1.91570 1.92256 1.91988 1.90811 1.92269 1.90355 1.88656 1.98912 1.97171 1.74705 1.97032 1.87836 1.88840 1.90940 1.98555 1.93470 1.84475 1.86283 1.92050 1.93875 1.95957 1.92138 1.91567 1.88116 1.84342 1.94082 1.97165 1.90611 1.90850 1.89535 1.83731 1.95453 1.94708 1.90544 1.90683 1.89186 1.85463 1.95421 1.94791 1.90375 1.90803 1.89106 1.85540 1.96594 1.92014 1.89905 1.91846 1.89898 1.85789 3.14082 0.00048 -0.00068 -3.14103 -3.14135 -0.00045 0.00016 3.14106 0.00050 -3.09323 3.14085 0.04712 0.00048 3.13786 -3.14042 -0.00304 0.00018 -3.13109 3.09416 -0.03711 -2.80340 -0.74507 1.43015 0.39006 2.44839 -1.65958 -0.00067 3.13014 -3.13800 -0.00719 -2.11545 1.88832 -0.11593 1.03584 -1.24357 3.03535 0.90774 -3.09534 -1.01269 2.99759 -1.00550 1.07716 -1.18744 1.09266 -3.10787 1.17758 -1.11125 3.09509 -3.00250 0.99186 -1.08499 -0.91207 3.08228 1.00544 3.07482 -1.05584 0.99252 -1.11312 1.03940 3.08776 0.89200 3.04452 -1.19030 -3.10007 1.02953 -1.00869 1.10520 -1.04839 -3.08661 -0.88841 -3.04200 1.20296 -0.95924 -3.10271 1.13598 -3.13673 1.00298 -1.04152 1.14698 -0.99650 -3.04100 0.94849 3.09391 -1.14440 3.13777 -1.00000 1.04488 -1.14925 0.99617 3.04104 1.01965 -3.11657 -1.08746 -3.09739 -0.95043 1.07867 -1.08347 1.06349 3.09259 -1.01431 3.12097 1.09285 3.10103 0.95312 -1.07500 1.08599 -1.06192 -3.09004 0.00000 -0.00000 -0.00000 0.00000 -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 -0.00001 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 -0.00001 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 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0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00007 -0.00007 0.00002 0.00004 -0.00008 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00004 -0.00000 0.00004 -0.00005 -0.00002 -0.00007 -0.00005 -0.00020 -0.00013 -0.00018 -0.00017 -0.00010 -0.00015 0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00008 -0.00000 0.00005 0.00010 -0.00023 -0.00025 -0.00032 -0.00020 -0.00022 -0.00029 -0.00023 -0.00025 -0.00032 -0.00000 0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00009 -0.00008 0.00001 -0.00003 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00008 -0.00005 -0.00001 -0.00008 -0.00005 -0.00003 -0.00010 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00006 0.00006 0.00003 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00003 -0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 -0.00000 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 0.00005 -0.00004 0.00007 -0.00007 0.00002 0.00004 -0.00008 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 0.00005 0.00003 0.00005 -0.00001 0.00004 -0.00000 0.00004 -0.00005 -0.00002 -0.00007 -0.00005 -0.00020 -0.00013 -0.00018 -0.00017 -0.00010 -0.00015 0.00004 0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00008 -0.00000 0.00005 0.00010 -0.00023 -0.00025 -0.00032 -0.00020 -0.00022 -0.00029 -0.00023 -0.00025 -0.00032 -0.00000 0.00004 0.00002 -0.00001 0.00003 0.00002 -0.00001 0.00003 0.00002 -0.00006 -0.00009 -0.00008 0.00001 -0.00003 -0.00001 0.00003 -0.00000 0.00001 -0.00001 -0.00008 -0.00005 -0.00001 -0.00008 -0.00005 -0.00003 -0.00010 -0.00007 -0.00004 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00003 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00006 0.00004 0.00006 0.00006 0.00003 0.00006 0.00004 0.00005 0.00005 0.00003 0.00004 0.00004 0.00003 0.00004 0.00004 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 2.05263 2.62732 2.63780 2.65646 2.05352 2.62407 2.05021 2.63861 3.08272 2.62867 2.05368 2.79301 2.05847 2.06123 2.06047 2.80201 2.06143 2.06143 2.05826 2.80396 2.00857 2.40741 3.07986 3.09571 2.90085 2.07784 2.08473 2.90000 2.08261 2.08376 2.89746 2.07737 2.07929 2.89750 2.07760 2.07967 2.07462 2.07892 2.09198 2.08705 2.10416 2.13853 2.07734 2.06732 2.08063 2.10646 2.09610 1.99262 2.14873 2.14079 2.06278 2.09972 2.12069 2.18766 2.00576 2.08972 1.92229 1.91920 1.88980 1.91644 1.90015 1.91567 1.92256 1.91988 1.90809 1.92269 1.90354 1.88658 1.98911 1.97172 1.74710 1.97028 1.87843 1.88833 1.90943 1.98559 1.93463 1.84476 1.86284 1.92048 1.93872 1.95958 1.92139 1.91565 1.88118 1.84342 1.94084 1.97167 1.90606 1.90853 1.89533 1.83730 1.95453 1.94708 1.90545 1.90682 1.89186 1.85464 1.95419 1.94792 1.90376 1.90802 1.89107 1.85541 1.96594 1.92013 1.89906 1.91847 1.89897 1.85788 3.14081 0.00047 -0.00069 -3.14103 -3.14135 -0.00045 0.00015 3.14104 0.00053 -3.09318 3.14088 0.04717 0.00048 3.13790 -3.14043 -0.00300 0.00013 -3.13112 3.09409 -0.03716 -2.80359 -0.74520 1.42997 0.38989 2.44828 -1.65973 -0.00064 3.13015 -3.13801 -0.00722 -2.11547 1.88835 -0.11586 1.03584 -1.24352 3.03545 0.90751 -3.09560 -1.01301 2.99739 -1.00572 1.07687 -1.18766 1.09241 -3.10818 1.17758 -1.11121 3.09512 -3.00250 0.99189 -1.08497 -0.91208 3.08231 1.00546 3.07477 -1.05593 0.99244 -1.11312 1.03937 3.08775 0.89203 3.04452 -1.19029 -3.10008 1.02945 -1.00875 1.10519 -1.04847 -3.08666 -0.88844 -3.04210 1.20289 -0.95928 -3.10274 1.13594 -3.13675 1.00297 -1.04154 1.14694 -0.99652 -3.04103 0.94850 3.09389 -1.14439 3.13783 -0.99996 1.04494 -1.14919 0.99620 3.04110 1.01969 -3.11652 -1.08742 -3.09736 -0.95039 1.07871 -1.08344 1.06353 3.09263 -1.01430 3.12098 1.09286 3.10104 0.95314 -1.07498 1.08599 -1.06191 -3.09003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000740 0.000185 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.977822e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.0862 1.3903 1.3959 1.4057 1.0867 1.3886 1.0849 1.3963 1.6313 1.391 1.0868 1.478 1.0893 1.0908 1.0904 1.4827 1.0909 1.0909 1.0892 1.4838 1.0629 1.2739 1.6298 1.6382 1.5351 1.0995 1.1032 1.5346 1.1021 1.1027 1.5333 1.0993 1.1003 1.5333 1.0994 1.1005 1.0978 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8613 119.5792 120.5595 122.5284 119.0217 118.4498 119.211 120.691 120.0979 114.1689 123.1159 122.6557 118.1883 120.3048 121.5064 125.3438 114.9216 119.732 110.1379 109.9615 108.2769 109.8041 108.8708 109.7616 110.1544 110.0008 109.3265 110.1621 109.0653 108.0921 113.9682 112.9704 100.0987 112.8913 107.6223 108.1973 109.4007 113.7636 110.8504 105.6961 106.7321 110.0364 111.0824 112.2753 110.0871 109.7598 107.7824 105.6203 111.2008 112.967 109.2118 109.3492 108.5958 105.27 111.9863 111.5597 109.1738 109.2535 108.3955 106.2625 111.9681 111.6071 109.0769 109.3223 108.35 106.3066 112.6402 110.0161 108.8075 109.9194 108.8033 106.449 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9557 0.0273 -0.0392 -179.9676 -179.9858 -0.0256 0.0091 179.9694 0.0289 -177.2292 179.9577 2.6996 0.0275 179.7861 -179.933 -0.1744 0.0103 -179.3983 177.2826 -2.126 -160.623 -42.6892 81.9416 22.3485 140.2823 -95.0869 -0.0386 179.3438 -179.7941 -0.4117 -121.2061 108.1929 -6.6426 59.3494 -71.2516 173.9129 52.0099 -177.3501 -58.0226 171.7494 -57.6106 61.7168 -68.035 62.605 -178.0676 67.4704 -63.6699 177.3357 -172.0304 56.8293 -62.1651 -52.2579 176.6017 57.6074 176.1744 -60.4952 56.8673 -63.7772 59.5533 176.9158 51.1078 174.4383 -68.1992 -177.6207 58.9877 -57.7939 63.3233 -60.0683 -176.85 -50.9023 -174.294 68.9244 -54.9601 -177.7725 65.0866 -179.7212 57.4665 -59.6744 65.7169 -57.0954 -174.2363 54.3447 177.2682 -65.569 179.7807 -57.2958 59.867 -65.8472 57.0763 174.239 58.4219 -178.5661 -62.3071 -177.4675 -54.4556 61.8035 -62.0784 60.9336 177.1926 -58.1155 178.8186 62.6159 177.6759 54.61 -61.5927 62.2225 -60.8434 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.086203 0.000000 2.148641 1.390320 0.000000 2.150615 1.395866 2.419683 0.000000 3.427115 2.451721 1.405735 2.855963 0.000000 2.458349 2.140045 1.086678 3.396217 2.147652 0.000000 3.385523 2.401777 2.780465 1.388598 2.476244 3.866962 0.000000 2.485825 2.161349 3.405088 1.084922 3.940880 4.292168 2.148543 0.000000 3.813084 2.726915 2.352235 2.384959 1.396298 3.345969 1.391033 3.375309 0.000000 4.289932 3.392036 3.867146 2.152256 3.452668 4.953692 1.086759 2.481045 2.167037 0.000000 6.065577 5.009483 4.666443 4.348860 3.512689 5.565920 3.049612 5.070780 2.482639 2.924730 0.000000 5.855763 4.854355 4.463381 4.352900 3.419215 5.281757 3.251200 5.099453 2.655871 3.325236 1.089300 0.000000 7.097993 6.029957 5.572429 5.405026 4.310712 6.408281 4.077512 6.128838 3.403246 3.884173 1.090755 1.787299 0.000000 6.095959 5.081792 5.032795 4.154395 4.061847 6.028934 2.850647 4.674807 2.802066 2.356374 1.090353 1.785047 1.784518 0.000000 6.025718 4.973628 4.567663 4.389796 3.398278 5.432532 3.132127 5.147955 2.469375 3.098493 2.472205 3.395664 2.691370 2.743842 0.000000 6.035137 5.025940 4.920410 4.180057 3.945037 5.884287 2.924920 4.743262 2.775279 2.562565 2.746316 3.729891 3.085493 2.567036 1.090863 0.000000 7.067006 6.003190 5.496478 5.437180 4.225633 6.301203 4.137423 6.189861 3.396352 4.010099 2.688702 3.665616 2.445806 3.069259 1.090862 1.788850 0.000000 5.791483 4.796886 4.288551 4.429658 3.216290 5.041302 3.388489 5.238044 2.636914 3.590264 3.393458 4.181146 3.661264 3.732110 1.089184 1.785799 1.787557 0.000000 5.290643 4.204582 3.689372 3.743625 2.423493 4.565212 2.481671 4.626206 1.477993 2.715531 1.482746 2.097181 2.105819 2.116755 1.483798 2.112583 2.109281 2.095648 0.000000 5.774120 4.819017 3.669573 5.053387 2.380071 4.013585 4.229298 6.113159 2.845560 4.869472 3.269828 3.204657 3.480648 4.263570 3.344363 4.318653 3.561244 3.322060 2.439385 0.000000 5.557768 4.499402 3.666688 4.348458 2.267366 4.347458 3.257347 5.332056 1.966002 3.689436 2.069437 2.364790 2.398896 2.979897 2.077616 2.982301 2.414174 2.368757 1.062910 1.408279 0.000000 4.820796 3.963572 2.672631 4.486289 1.631310 2.844999 3.972532 5.571105 2.658752 4.824840 3.984170 3.871328 4.444568 4.829192 3.756973 4.626714 4.254933 3.458151 2.899954 1.273941 2.121846 0.000000 5.205869 4.572158 3.220073 5.385702 2.731321 2.907973 5.132711 6.438871 3.944001 6.059337 5.122538 4.705967 5.565074 6.010226 5.337971 6.191994 5.773067 5.087539 4.315437 2.324341 3.498543 1.629794 0.000000 5.469503 4.705324 3.481266 5.263794 2.692057 3.492054 4.799764 6.304903 3.585069 5.604061 5.037376 5.194939 5.361328 5.815334 3.970123 4.873590 4.396945 3.265603 3.709515 2.346960 3.007723 1.638183 2.677570 0.000000 6.668648 6.050896 4.673189 6.845632 4.075497 4.281466 6.484943 7.913500 5.198741 7.351301 6.045066 5.694758 6.251051 7.035115 6.107796 7.084240 6.323805 5.796876 5.263111 2.896040 4.285657 2.610075 1.535057 3.029428 0.000000 6.866040 6.147488 4.848620 6.755692 4.052587 4.678181 6.239500 7.810846 4.947809 7.001417 5.981457 6.091069 6.084716 6.881801 5.021774 6.027631 5.168187 4.374416 4.807375 2.919127 3.919834 2.618578 3.033050 1.534607 2.551838 0.000000 7.047335 6.459340 5.081445 7.280077 4.519082 4.639745 6.933592 8.345029 5.647922 7.800035 6.719750 6.588469 6.883005 7.673720 6.203146 7.201212 6.398391 5.656274 5.689441 3.459871 4.735932 3.019293 2.543556 2.542925 1.533273 1.533291 0.000000 7.159352 6.658697 5.312461 7.558899 4.909540 4.767851 7.315446 8.599358 6.088601 8.215276 6.930218 6.463941 7.152971 7.914833 7.164147 8.120757 7.390126 6.872337 6.241877 3.905243 5.285560 3.583564 2.192044 4.040618 1.099299 3.492029 2.161245 0.000000 7.309596 6.582166 5.237799 7.199272 4.395167 5.033253 6.644577 8.273846 5.301242 7.399138 5.681534 5.343677 5.715184 6.733180 5.912026 6.932174 5.954791 5.739844 5.073799 2.645238 4.035888 2.867904 2.162537 3.402845 1.100312 2.795266 2.150910 1.759716 0.000000 7.464389 6.803364 5.568674 7.418262 4.875193 5.357266 6.943499 8.436547 5.722843 7.680000 6.835499 7.046335 6.906316 7.682780 5.560176 6.522967 5.674354 4.775001 5.585889 3.933690 4.781562 3.592590 4.042782 2.192330 3.492779 1.099419 2.162234 4.306033 3.774531 0.000000 7.494895 6.674738 5.399413 7.115229 4.376231 5.381396 6.404580 8.176963 5.054635 7.049397 5.615490 5.772442 5.532587 6.573226 4.766546 5.834070 4.691978 4.277334 4.595100 2.673464 3.642059 2.878232 3.409760 2.161046 2.795835 1.100518 2.150486 3.773186 2.588014 1.760484 0.000000 8.136128 7.556533 6.177114 8.364744 5.580428 5.716545 7.971975 9.433085 6.658295 8.804404 7.532876 7.408448 7.577808 8.526334 7.013710 8.048388 7.081206 6.477587 6.567944 4.275936 5.572635 4.032044 3.492111 3.490767 2.169909 2.168695 1.097841 2.460958 2.489675 2.461563 2.487062 0.000000 6.692853 6.252091 4.916551 7.226749 4.651876 4.287560 7.082115 8.252345 5.904947 8.025066 7.313487 7.162621 7.604248 8.199042 6.701749 7.627757 7.037073 6.057280 6.192882 4.139550 5.331319 3.388046 2.792387 2.794248 2.156101 2.156064 1.100114 2.490913 3.056554 2.490553 3.056247 1.760535 0.000000 5.728955 4.894307 3.868631 5.204722 2.962437 4.115670 4.586573 6.190538 3.458603 5.244304 4.794809 5.180254 5.056326 5.474580 3.243311 4.118646 3.647443 2.385245 3.381760 2.685471 2.867219 2.303720 3.655824 1.102067 4.031623 2.165703 3.489663 5.080375 4.230548 2.507724 2.486405 4.314688 3.788858 0.000000 4.991523 4.397940 3.228570 5.158374 2.895029 3.021268 4.975086 6.147921 3.946528 5.871392 5.786916 5.903935 6.241974 6.466039 4.652948 5.421377 5.230464 3.844802 4.410492 3.273523 3.857768 2.255738 2.971982 1.102675 3.451378 2.156419 2.819368 4.300307 4.090935 2.494974 3.062876 3.798969 2.621632 1.752297 0.000000 5.289807 4.667747 3.456253 5.403128 3.013191 3.250690 5.151829 6.411410 4.057212 6.031946 4.936519 4.308114 5.408512 5.811292 5.656004 6.446890 6.075838 5.601715 4.426298 2.644373 3.683279 2.285560 1.099543 3.649925 2.169482 4.033237 3.491296 2.513504 2.491883 5.080965 4.236279 4.318820 3.787726 4.530878 3.992184 0.000000 4.701795 4.266764 2.947211 5.311416 2.952851 2.289689 5.336691 6.314739 4.313560 6.353446 5.880534 5.465338 6.440969 6.669123 5.945151 6.716004 6.510057 5.576683 4.976877 3.263971 4.287334 2.260153 1.103195 2.976975 2.146582 3.448375 2.807040 2.482294 3.056787 4.293983 4.091555 3.785081 2.605325 4.004738 2.850069 1.754783 0.000000 0.8834297 0.3945929 0.3245400 1 -588.064616605 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111111111 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=2728249690. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.48D-14 1.00D-09 XBig12= 7.78D+01 3.02D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.48D-14 1.00D-09 XBig12= 5.34D+00 4.01D-01. 111 vectors produced by pass 2 Test12= 1.48D-14 1.00D-09 XBig12= 6.48D-02 4.36D-02. 111 vectors produced by pass 3 Test12= 1.48D-14 1.00D-09 XBig12= 4.72D-04 2.53D-03. 111 vectors produced by pass 4 Test12= 1.48D-14 1.00D-09 XBig12= 2.21D-06 1.15D-04. 111 vectors produced by pass 5 Test12= 1.48D-14 1.00D-09 XBig12= 8.56D-09 8.19D-06. 82 vectors produced by pass 6 Test12= 1.48D-14 1.00D-09 XBig12= 3.92D-11 6.20D-07. 8 vectors produced by pass 7 Test12= 1.48D-14 1.00D-09 XBig12= 1.59D-13 3.25D-08. 3 vectors produced by pass 8 Test12= 1.48D-14 1.00D-09 XBig12= 5.58D-16 1.77D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 759 with 114 vectors. Isotropic polarizability for W= 0.000000 175.96 Bohr**3. 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-0.01795 0.04272 -0.09763 0.00636 0.00826 0.00066 0.01838 0.01099 -0.00346 0.07976 -0.03627 0.06479 -0.13076 0.01839 -0.00536 0.00816 0.06812 0.13777 0.31236 0.00087 0.00017 -0.00016 -0.00299 0.00024 0.00007 0.00003 -0.00003 -0.00148 -0.00020 -0.00015 0.00090 -0.00216 -0.00369 0.00139 -0.00053 -0.00109 0.00082 -0.00034 0.00222 0.00154 0.00043 -0.00163 0.00495 -0.00487 0.00054 0.00122 -0.00157 -0.00070 0.00092 1 H 1S 2S 3PX 3PY 3PZ 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 H 1S 2S 3PX 3PY 3PZ 7 C 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 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 10 H 1S 2S 3PX 3PY 3PZ 11 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 H 1S 2S 3PX 3PY 3PZ 13 H 1S 2S 3PX 3PY 3PZ 14 H 1S 2S 3PX 3PY 3PZ 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 H 1S 2S 3PX 3PY 3PZ 18 H 1S 2S 3PX 3PY 3PZ 19 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 23 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 24 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 25 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 26 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 27 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 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 36 H 1S 2S 3PX 3PY 3PZ 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 1 H 1S|2S|3PX|3PY|3PZ|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 H 1S|2S|3PX|3PY|3PZ|7 C 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|10 H 1S|2S|3PX|3PY|3PZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 H 1S|2S|3PX|3PY|3PZ|13 H 1S|2S|3PX|3PY|3PZ|14 H 1S|2S|3PX|3PY|3PZ|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 H 1S|2S|3PX|3PY|3PZ|18 H 1S|2S|3PX|3PY|3PZ|19 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|24 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|25 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|26 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|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|36 H 1S|2S|3PX|3PY|3PZ|37 H 1S|2S|3PX|3PY|3PZ 0.53316 0.32713 0.00715 0.00208 0.00271 1.99656 0.67970 0.74374 0.74017 0.57156 0.48979 0.24757 0.19706 0.40211 0.00345 0.00348 0.00623 0.01251 0.00954 1.99656 0.67810 0.75201 0.72837 0.57379 0.53295 0.20866 0.27735 0.42136 0.00266 0.00572 0.00389 0.01119 0.01212 1.99649 0.67630 0.74127 0.73486 0.58960 0.50509 0.22271 0.24840 0.41193 0.00367 0.00526 0.00409 0.00952 0.01230 1.99703 0.68231 0.77014 0.74284 0.51264 0.53789 0.15831 0.14997 0.32125 0.00337 0.00523 0.00643 0.01244 0.00658 0.53208 0.33703 0.00228 0.00675 0.00313 1.99652 0.67621 0.75622 0.72322 0.59253 0.46635 0.20557 0.23708 0.42133 0.00271 0.00728 0.00398 0.00950 0.01125 0.53253 0.32481 0.00446 0.00492 0.00277 1.99663 0.67612 0.60716 0.78250 0.65519 0.44610 0.11266 0.19278 0.41910 0.00508 0.00672 0.00680 0.01894 0.01437 0.53044 0.33359 0.00235 0.00660 0.00334 1.99640 0.65874 0.72185 0.66173 0.70955 0.58645 0.32000 0.23993 0.30781 0.00993 0.00433 0.00838 0.01084 0.00691 0.52286 0.27259 0.00220 0.00179 0.00693 0.52572 0.29026 0.00715 0.00177 0.00201 0.52514 0.29408 0.00275 0.00600 0.00227 1.99644 0.65977 0.74650 0.75597 0.58887 0.58753 0.35079 0.36911 0.14378 0.01410 0.00569 0.00806 0.00807 0.00443 0.52487 0.29440 0.00301 0.00565 0.00228 0.52595 0.29173 0.00711 0.00226 0.00157 0.52158 0.27385 0.00298 0.00560 0.00257 1.99720 0.76607 0.83957 0.87020 0.81119 0.83334 0.44838 0.45792 0.40778 0.01078 0.01019 0.00870 0.00895 0.00826 0.52432 0.68831 0.00315 0.00151 0.00134 0.46013 0.19129 0.00483 0.01864 0.00567 1.99670 0.49843 0.47890 0.52522 0.55880 0.26060 0.12007 0.13527 0.19475 0.01436 0.00450 0.01317 0.00644 0.01605 1.99700 0.64499 0.66210 0.69136 0.72362 0.60416 0.28590 0.29443 0.36903 0.00763 0.00138 0.00703 0.00574 0.00803 1.99698 0.64775 0.66542 0.68889 0.71652 0.59159 0.28635 0.29086 0.35016 0.00710 0.00257 0.00672 0.00556 0.00804 1.99685 0.64972 0.69565 0.69423 0.68622 0.56944 0.31200 0.28167 0.27804 0.00811 0.00289 0.01235 0.00797 0.00788 1.99683 0.65016 0.69365 0.69410 0.68831 0.56684 0.30853 0.28088 0.28032 0.00816 0.00285 0.01235 0.00802 0.00782 1.99679 0.65028 0.69793 0.69264 0.69166 0.56718 0.32575 0.29424 0.24972 0.01110 0.00364 0.00847 0.00398 0.01087 0.53404 0.37670 0.00236 0.00369 0.00502 0.53088 0.37592 0.00594 0.00291 0.00228 0.53401 0.37728 0.00227 0.00380 0.00501 0.53100 0.37846 0.00597 0.00289 0.00227 0.53325 0.36924 0.00415 0.00478 0.00218 0.53022 0.36858 0.00598 0.00296 0.00219 0.53185 0.41910 0.00253 0.00384 0.00562 0.52703 0.39731 0.00589 0.00308 0.00302 0.53015 0.39923 0.00234 0.00396 0.00562 0.52803 0.40293 0.00589 0.00318 0.00300 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.127769 -0.103468 -0.204718 -0.161504 0.093582 0.118730 -0.109753 0.130505 0.059870 0.123675 -0.242839 0.193631 0.173101 0.169761 -0.239123 0.169777 0.171388 0.193427 -0.478531 -0.218626 0.319445 0.176739 -0.302394 -0.264514 -0.203021 -0.198822 -0.204231 0.078185 0.082062 0.077635 0.079404 0.086400 0.090065 0.037049 0.063674 0.058706 0.056964 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 C C C C C C C C N B C C C C C 0.024301 -0.085987 -0.030999 0.093582 0.013922 0.059870 0.293654 0.295470 -0.159086 -0.041886 -0.186724 -0.163791 -0.042774 -0.041784 -0.027767 -0.00000 190.841 13.273 205.171 9.505 -20.689 131.865 187.774 2.681 187.185 7.669 -17.788 132.584 -6.5848 0.0005 0.0007 0.0008 5.0719 14.9491 31.2296 72.4106 84.9639 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.1554 72.4022 84.9075 92.2820 130.4856 174.1200 213.8906 225.2098 238.3021 249.1938 254.3589 295.3400 321.8727 359.3056 364.4443 413.6317 442.0674 482.9181 508.1248 514.0813 574.6938 592.4364 622.1043 717.6783 724.6064 763.9848 767.3837 791.0405 818.3097 840.2018 854.8197 884.4095 896.6985 922.6004 958.7609 963.7743 973.0390 993.0446 1019.4386 1037.7808 1051.5432 1053.0176 1058.5656 1082.5877 1094.0448 1099.0608 1106.2679 1131.9277 1155.9876 1165.8290 1180.5905 1197.3938 1214.3729 1222.1437 1247.0409 1253.9781 1282.0617 1294.3896 1298.6737 1314.2500 1322.6807 1347.4416 1348.6226 1375.1897 1392.7378 1397.3256 1458.9997 1460.3700 1475.6739 1479.7643 1490.5883 1492.6854 1500.8386 1502.7067 1503.7570 1505.4665 1517.1815 1518.0206 1524.6390 1538.3769 1558.5108 1654.3320 1691.7244 2020.2687 2814.5584 2991.3206 2994.6104 3014.7074 3017.1894 3027.6749 3032.1146 3050.5175 3057.0432 3061.8582 3080.5997 3097.6938 3101.8303 3198.6006 3201.1329 3201.8232 3206.7775 3214.5263 3214.9983 3217.9175 3235.4244 3.0721 3.4961 3.1190 2.6353 3.0953 2.6314 3.3078 1.8384 1.3239 1.8645 1.2575 2.7456 2.3731 3.2284 1.8959 3.0715 2.4681 1.8852 3.3104 3.4055 3.4957 3.2181 4.4087 1.3773 2.7698 2.2083 3.3294 1.8957 2.6945 2.2428 1.4019 1.8498 1.4368 2.3267 2.9461 1.4760 1.3725 2.3755 1.3126 1.6552 1.7232 1.7002 1.4862 2.0867 1.2524 1.8129 2.9652 1.3503 1.4905 1.7503 1.6980 1.1644 2.2897 1.5186 1.4570 1.4735 1.7076 1.5428 1.2762 1.4727 1.4256 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AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4876,.6972,-.685;1.5369,.5085,-.4769;2.4725,1.5198,-.6637;1.9337,-.7505,-.0232;3.8432,1.3375,-.4112;2.1359,2.4906,-1.0174;3.277,-.9833,.2408;1.2054,-1.5411,.1238;4.1763,.0587,.0399;3.6051,-1.9558,.598;6.2324,-1.237,-.4671;6.0093,-1.0649,-1.5193;7.3109,-1.2211,-.3044;5.8255,-2.1984,-.1527;5.9067,-.2474,1.7749;5.4682,-1.1649,2.1697;6.9879,-.2552,1.9192;5.4681,.6181,2.2697;5.612,-.1472,.3241;6.1072,2.0241,-.6715;6.0064,.7735,-.0318;4.944,2.5319,-.5625;4.7375,3.4506,-1.8928;4.9657,3.4777,.7749;5.7439,4.6092,-1.9254;5.9566,4.6389,.6174;5.6838,5.4579,-.6498;5.5861,5.2569,-2.7995;6.7612,4.2016,-2.0236;5.9414,5.3054,1.4916;6.9781,4.2341,.5551;6.3967,6.2899,-.7181;4.6839,5.91,-.5714;5.2027,2.9175,1.6939;3.9586,3.8949,.9407;4.8149,2.8647,-2.82;3.7234,3.8849,-1.8997; Gaussian 16 GINC-IRENE3555 ZOUBRITL Me_cyclo-H2 ES64L-G16RevC.01 16-Apr-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=4,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 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4876,.6972,-.685;1.5369,.5085,-.4769;2.4725,1.5198,-.6637;1.9337,-.7505,-.0232;3.8432,1.3375,-.4112;2.1359,2.4906,-1.0174;3.277,-.9833,.2408;1.2054,-1.5411,.1238;4.1763,.0587,.0399;3.6051,-1.9558,.598;6.2324,-1.237,-.4671;6.0093,-1.0649,-1.5193;7.3109,-1.2211,-.3044;5.8255,-2.1984,-.1527;5.9067,-.2474,1.7749;5.4682,-1.1649,2.1697;6.9879,-.2552,1.9192;5.4681,.6181,2.2697;5.612,-.1472,.3241;6.1072,2.0241,-.6715;6.0064,.7735,-.0319;4.944,2.5319,-.5625;4.7375,3.4506,-1.8928;4.9657,3.4777,.7749;5.7439,4.6092,-1.9254;5.9566,4.6389,.6174;5.6838,5.4579,-.6498;5.5861,5.2569,-2.7995;6.7612,4.2016,-2.0236;5.9414,5.3054,1.4916;6.9781,4.2341,.5551;6.3967,6.2899,-.7181;4.6839,5.91,-.5714;5.2027,2.9175,1.6939;3.9586,3.8949,.9407;4.8149,2.8647,-2.82;3.7234,3.8849,-1.8997; NProcShared=64 Mem=60GB OldChk=Me_cyclo-H2_DZ.chk Chk=Me_cyclo-H2.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=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=4,18=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=4,18=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 Me_cyclo-H2 Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "Me_cyclo-H2.chk" Charge = 0 Multiplicity = 1 Berny optimization. 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-0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 -0.00006 -0.00005 -0.00006 -0.00007 -0.00006 -0.00007 0.00000 -0.00000 0.00000 -0.00000 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 2.05035 2.62359 2.63396 2.65404 2.05099 2.62025 2.04787 2.63410 3.08127 2.62425 2.05101 2.79200 2.05674 2.05940 2.05823 2.80106 2.05929 2.05960 2.05602 2.80256 1.99896 2.40373 3.07565 3.09366 2.89942 2.07644 2.08277 2.89886 2.08028 2.08248 2.89500 2.07468 2.07746 2.89496 2.07498 2.07793 2.07242 2.07714 2.09177 2.08714 2.10428 2.13753 2.07622 2.06943 2.08011 2.10669 2.09640 1.99413 2.14892 2.13907 2.06450 2.09778 2.12089 2.18582 2.00802 2.08932 1.92239 1.91967 1.89028 1.91735 1.89919 1.91462 1.92234 1.92008 1.90754 1.92307 1.90204 1.88828 1.98669 1.97364 1.75138 1.96863 1.87314 1.89212 1.90746 1.98787 1.93178 1.84585 1.86574 1.91928 1.94068 1.95641 1.92094 1.91591 1.88084 1.84526 1.94336 1.97148 1.90257 1.90834 1.89572 1.83815 1.95452 1.94478 1.90547 1.90715 1.89310 1.85549 1.95493 1.94532 1.90409 1.90808 1.89180 1.85625 1.96706 1.91940 1.89918 1.91757 1.89893 1.85830 3.14061 -0.00012 -0.00145 3.14100 3.14121 -0.00068 0.00008 3.14138 0.00111 -3.09185 -3.14133 0.04889 0.00147 3.13941 -3.13983 -0.00189 0.00056 -3.13228 3.09384 -0.03901 -2.76799 -0.70813 1.46491 0.42621 2.48607 -1.62407 -0.00187 3.13060 -3.13975 -0.00729 -2.10415 1.90250 -0.10922 1.04567 -1.23086 3.04060 0.91317 -3.09099 -1.00819 3.00290 -1.00126 1.08154 -1.18225 1.09677 -3.10361 1.18415 -1.10144 3.10997 -2.99746 1.00014 -1.07163 -0.90643 3.09117 1.01939 3.07086 -1.06037 0.98802 -1.11739 1.03456 3.08296 0.89114 3.04309 -1.19170 -3.09723 1.03076 -1.00611 1.11025 -1.04494 -3.08182 -0.88563 -3.04081 1.20550 -0.95935 -3.10155 1.13743 -3.13431 1.00667 -1.03753 1.14727 -0.99493 -3.03914 0.94453 3.08863 -1.14996 3.13527 -1.00382 1.04077 -1.15065 0.99345 3.03804 1.01724 -3.11989 -1.09063 -3.10254 -0.95648 1.07278 -1.08674 1.05931 3.08857 -1.00989 3.12621 1.09812 3.10824 0.96116 -1.06693 1.09177 -1.05531 -3.08340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000268 0.000066 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.685922e-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 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.085 1.3883 1.3938 1.4045 1.0853 1.3866 1.0837 1.3939 1.6305 1.3887 1.0853 1.4775 1.0884 1.0898 1.0892 1.4823 1.0897 1.0899 1.088 1.4831 1.0578 1.272 1.6276 1.6371 1.5343 1.0988 1.1022 1.534 1.1008 1.102 1.532 1.0979 1.0993 1.5319 1.098 1.0996 1.0967 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8493 119.5844 120.5663 122.4717 118.9587 118.5696 119.1812 120.7042 120.1146 114.2551 123.124 122.5594 118.2875 120.1939 121.5183 125.2381 115.0509 119.7091 110.1449 109.989 108.3052 109.8563 108.8157 109.6998 110.1419 110.0123 109.294 110.184 108.9788 108.1906 113.8293 113.0816 100.3466 112.794 107.3231 108.4105 109.2894 113.8973 110.683 105.759 106.8991 109.9666 111.1929 112.0938 110.0615 109.7735 107.764 105.7258 111.3466 112.9573 109.0094 109.3396 108.6168 105.3181 111.9858 111.4276 109.1753 109.2719 108.467 106.3119 112.0096 111.4583 109.0964 109.3247 108.3923 106.3553 112.7046 109.9734 108.815 109.8683 108.8004 106.4727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9438 -0.0073 -0.0834 179.9655 179.9774 -0.0391 0.0046 179.988 0.0642 -177.149 -179.9846 2.8023 0.0848 179.8754 -179.8988 -0.1081 0.0319 -179.467 177.2627 -2.2362 -158.5908 -40.5696 83.9367 24.424 142.4452 -93.0485 -0.1069 179.3704 -179.8947 -0.4173 -120.5621 109.0021 -6.2615 59.9091 -70.5267 174.2097 52.3219 -177.0998 -57.7639 172.0545 -57.3672 61.9687 -67.7371 62.8412 -177.8229 67.848 -63.1065 178.1894 -171.7404 57.305 -61.3991 -51.9336 177.1118 58.4077 175.9487 -60.7536 56.6108 -64.0207 59.277 176.6414 51.0592 174.3568 -68.2787 -177.4595 59.0572 -57.647 63.6114 -59.872 -176.5761 -50.7429 -174.2262 69.0697 -54.9669 -177.7058 65.17 -179.5828 57.6783 -59.4458 65.7335 -57.0054 -174.1296 54.1176 176.9651 -65.8883 179.6375 -57.515 59.6316 -65.9273 56.9202 174.0668 58.2828 -178.7573 -62.4893 -177.7631 -54.8032 61.4648 -62.2666 60.6934 176.9614 -57.8619 179.1195 62.9185 178.0899 55.0713 -61.1297 62.5543 -60.4643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 7 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 6 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 6 No pseudopotential on this center. 27 6 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. 36 1 No pseudopotential on this center. 37 1 No pseudopotential on this center. 37 37 37 1.00e+00 60 F 0.000000 1.086203 0.000000 2.148641 1.390320 0.000000 2.150615 1.395866 2.419683 0.000000 3.427115 2.451721 1.405735 2.855963 0.000000 2.458349 2.140045 1.086678 3.396217 2.147652 0.000000 3.385523 2.401777 2.780465 1.388598 2.476244 3.866962 0.000000 2.485825 2.161349 3.405088 1.084922 3.940880 4.292168 2.148543 0.000000 3.813084 2.726915 2.352235 2.384959 1.396298 3.345969 1.391033 3.375309 0.000000 4.289932 3.392036 3.867146 2.152256 3.452668 4.953692 1.086759 2.481045 2.167037 0.000000 6.065577 5.009483 4.666443 4.348860 3.512689 5.565920 3.049612 5.070780 2.482639 2.924730 0.000000 5.855763 4.854355 4.463381 4.352900 3.419215 5.281757 3.251200 5.099453 2.655871 3.325236 1.089300 0.000000 7.097993 6.029957 5.572429 5.405026 4.310712 6.408281 4.077512 6.128838 3.403246 3.884173 1.090755 1.787299 0.000000 6.095959 5.081792 5.032795 4.154395 4.061847 6.028934 2.850647 4.674807 2.802066 2.356374 1.090353 1.785047 1.784518 0.000000 6.025718 4.973628 4.567663 4.389796 3.398278 5.432532 3.132127 5.147955 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190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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|24 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|25 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|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 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|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27253 0.49516 0.02934 -0.04222 0.01374 0.00465 0.00591 1.10443 0.88467 0.23188 0.23218 0.17308 0.75597 0.52203 0.52374 0.43677 0.45653 0.24522 0.17050 0.34447 0.33040 0.05643 -0.00995 0.01577 0.00537 0.00588 0.01058 0.02142 0.01578 1.10444 0.88468 0.23580 0.22619 0.17376 0.75585 0.52736 0.51576 0.43682 0.46332 0.19029 0.26205 0.36146 -0.19509 -0.03840 0.12621 0.01052 0.00398 0.00972 0.00631 0.01900 0.02011 1.10438 0.88473 0.23197 0.22904 0.17898 0.75240 0.52218 0.51938 0.44981 0.45334 0.20915 0.23667 0.34960 0.23675 0.02837 0.03892 0.02569 0.00572 0.00911 0.00676 0.01572 0.02117 1.10460 0.88456 0.23885 0.22958 0.15344 0.76548 0.54390 0.52776 0.39389 0.45874 0.23506 0.19459 0.29103 -0.20088 -0.13756 -0.01882 -0.07669 0.00539 0.00912 0.01062 0.02066 0.01293 0.27326 0.48675 0.04878 -0.04115 0.00492 0.01292 0.00667 1.10436 0.88467 0.23820 0.22458 0.18009 0.75164 0.53122 0.50921 0.45067 0.43941 0.17950 0.22554 0.36514 0.00238 -0.04235 0.02777 0.05387 0.00403 0.01236 0.00653 0.01579 0.01900 0.27236 0.49333 0.02534 -0.04600 0.00892 0.00974 0.00608 1.10447 0.88462 0.18173 0.24745 0.20070 0.75194 0.44827 0.54420 0.49431 0.43160 0.07885 0.22353 0.37690 -0.07676 0.32259 -0.19070 -0.06819 0.00801 0.01117 0.01150 0.03196 0.02448 0.27205 0.49119 0.04626 -0.03354 0.00528 0.01279 0.00716 1.10437 0.88483 0.22102 0.19960 0.21706 0.73997 0.52460 0.48606 0.51778 0.52000 0.30674 0.22532 0.29454 0.07744 0.02379 -0.03519 -0.01549 0.01390 0.00624 0.01182 0.01495 0.01008 0.27021 0.46974 0.00183 -0.00171 0.00466 0.00389 0.01312 0.27120 0.47470 0.01797 -0.00027 0.01338 0.00383 0.00441 0.27186 0.47093 0.02582 0.00819 0.00575 0.01118 0.00488 1.10438 0.88480 0.23018 0.23331 0.17365 0.74132 0.54134 0.54763 0.43877 0.51764 0.33643 0.34696 0.13751 0.10212 0.03941 -0.01001 -0.04819 0.02010 0.00845 0.01143 0.01091 0.00611 0.27168 0.47128 0.02149 0.00344 0.00621 0.01101 0.00437 0.27125 0.47473 0.01809 -0.00992 0.01340 0.00504 0.00320 0.27020 0.46722 0.01564 0.01925 0.00629 0.01090 0.00508 1.09540 0.89599 0.26119 0.27430 0.25123 0.85862 0.61185 0.62942 0.59532 0.66770 0.38789 0.41854 0.37365 -0.44183 0.01033 -0.03589 -0.05778 0.00882 0.00811 0.00703 0.00736 0.00669 0.25984 0.57347 0.30392 -0.15005 0.00584 0.00292 0.00289 0.24410 0.38031 0.05723 0.06810 0.00893 0.03140 0.01039 1.13190 0.85497 0.14711 0.16403 0.18036 0.58603 0.34398 0.37784 0.40470 0.19440 0.12727 0.15432 0.14365 0.36312 0.07765 0.15307 0.12754 0.03136 0.01153 0.02704 0.01427 0.03044 1.10435 0.88493 0.20146 0.21128 0.22213 0.73069 0.48342 0.50619 0.52308 0.48869 0.30375 0.29898 0.37716 -0.17532 -0.03285 0.00969 -0.01060 0.01156 0.00266 0.01096 0.00922 0.01216 1.10437 0.88491 0.20256 0.20993 0.22037 0.73285 0.48588 0.50259 0.51900 0.48077 0.31145 0.29379 0.36680 -0.07478 0.00621 0.02748 -0.02401 0.01025 0.00467 0.01087 0.00908 0.01210 1.10436 0.88503 0.21260 0.21126 0.20901 0.73419 0.50865 0.51024 0.50156 0.47538 0.30415 0.26921 0.28178 0.11190 -0.01308 0.00885 0.00714 0.01222 0.00537 0.01878 0.01248 0.01204 1.10436 0.88504 0.21162 0.21113 0.21006 0.73489 0.50683 0.51019 0.50358 0.47219 0.30317 0.26432 0.28581 0.07052 -0.04830 0.03541 0.04066 0.01250 0.00507 0.01872 0.01252 0.01208 1.10434 0.88501 0.21408 0.21116 0.20961 0.73485 0.50736 0.50356 0.51311 0.47880 0.34729 0.30526 0.21014 0.06521 0.02477 -0.01011 -0.02353 0.01750 0.00668 0.01325 0.00599 0.01580 0.27491 0.49126 0.07079 -0.01824 0.00495 0.00726 0.00931 0.27405 0.48749 0.08063 -0.00203 0.01096 0.00577 0.00444 0.27483 0.49142 0.07160 -0.01834 0.00474 0.00723 0.00954 0.27405 0.48847 0.08030 -0.00167 0.01099 0.00569 0.00449 0.27448 0.49012 0.06260 -0.02720 0.00796 0.00906 0.00454 0.27352 0.48731 0.07582 0.01755 0.01114 0.00551 0.00446 0.27377 0.49580 0.13127 0.00332 0.00510 0.00745 0.01064 0.27173 0.48714 0.07761 -0.02736 0.01087 0.00587 0.00582 0.27293 0.49082 0.08527 -0.04466 0.00471 0.00747 0.01076 0.27220 0.49153 0.11240 -0.01022 0.01097 0.00617 0.00577 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.220898 -0.533155 -0.100138 -0.509844 0.353764 0.207851 -0.183630 0.230231 -0.042617 0.198816 -0.349429 0.238239 0.214772 0.201392 -0.374240 0.210525 0.224207 0.205416 0.166041 0.001167 0.199531 -0.646575 -0.173571 -0.297140 -0.383112 -0.362378 -0.340132 0.159763 0.138698 0.158997 0.137676 0.178441 0.124686 0.072659 0.168324 0.172698 0.111170 -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 -0.341237 -0.336572 -0.333225 -0.316518 -0.293007 0.031581 0.045408 0.046676 0.050099 0.051384 1.139930 1.189720 1.274145 1.202418 1.260265 0.161654 0.248869 1.083743 0.149093 0.152921 5.853604143463D+02 2.0324 -9.0198 2.9952 9.7190 -69.4246 -117.1778 -98.9100 -49.3419 17.3434 2.9571 25.7462 -22.0070 -3.7392 -49.3419 17.3434 2.9571 -1089.0002 -606.0883 82.2159 -561.6330 -440.9151 117.5860 -442.7708 -185.6243 37.5099 21.3715 -11794.1094 -5230.1212 -781.8709 -4187.4302 793.7039 -3225.3244 404.6541 333.1599 385.4250 -3744.2154 -2369.5704 -996.2844 244.1377 166.1249 -979.3145 0 -588.1867984 3.797E-9 1.679E-6 19.1416664,-16.3616499,-2.7800165,-36.6845001,12.8944035,2.1985086 C01 [X(C13H22B1N1)] 0.7995985 -3.5486748 1.1783912 -0.000000021 -0.000000512 -0.000005421 -0.000000958 -0.000000704 -0.000004338 0.000001526 0.000000258 -0.000002905 -0.000001044 -0.000000912 -0.000003402 0.000000474 0.000002233 -0.000001293 0.000000978 0.000000708 -0.000003532 0.000000540 -0.000001655 -0.000000878 -0.000000456 -0.000001088 -0.000004117 0.000000272 -0.000000362 -0.000000564 -0.000000157 -0.000000767 -0.000000617 0.000000869 0.000000146 0.000001957 0.000001823 0.000000201 0.000001313 0.000001045 0.000000267 0.000003352 0.000000444 -0.000000572 0.000001870 -0.000001913 0.000000269 0.000001354 -0.000003033 -0.000000155 0.000000948 -0.000001799 0.000000518 0.000003151 -0.000003184 0.000000740 0.000001367 0.000000929 0.000002387 -0.000001870 0.000000601 -0.000001219 0.000002267 -0.000000708 -0.000000202 0.000004522 0.000002315 -0.000001013 -0.000000831 0.000001553 -0.000000510 -0.000000032 -0.000001858 0.000000365 -0.000000523 0.000001382 -0.000000536 0.000000860 -0.000001657 -0.000000376 0.000001238 0.000000292 -0.000000165 0.000000778 0.000002944 0.000000499 0.000000021 0.000002427 -0.000000182 0.000002330 -0.000002338 0.000000927 0.000001655 -0.000000907 0.000000228 0.000002359 0.000000337 0.000000791 0.000001578 -0.000000744 0.000000161 -0.000000403 -0.000002163 0.000000311 0.000001435 -0.000002069 0.000000135 -0.000001092 0.000003079 -0.000000163 -0.000000695 0.000001180 -0.000000050 -0.000001839 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8215,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.0081,.7746,-.0177;4.945,2.5274,-.5829;4.7183,3.4654,-1.8935;4.9904,3.4536,.7663;5.7237,4.6239,-1.9271;5.9763,4.6185,.611;5.6857,5.4538,-.6399;5.5485,5.2823,-2.788;6.7381,4.2183,-2.05;5.9689,5.2714,1.4937;6.9971,4.2176,.531;6.3993,6.2837,-.708;4.6893,5.9069,-.5396;5.2425,2.8809,1.672;3.9855,3.8657,.9528;4.7813,2.8914,-2.8284;3.7054,3.8996,-1.8772; Gaussian 16 GINC-IRENE3555 ZOUBRITL Me_cyclo-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 0 0 180.95679999999993 AuxInfo=1/0/N:11,15,27,2,4,25,26,3,7,23,24,5,9,22,19/E:(1,2)(6,7)(10,11)/CRV:4.3,5.3,8.3,9.3,12.3,13.3,14.4,15.4/rA:37nHC3C3C3C3HC3HC3HCHHHCHHHN4HHB4CCCCCHHHHHHHHHH/rB:s1;s2;s2;s3;s3;s4;s4;s5s7;s7;;s11;s11;s11;;s15;s15;s15;s9s11s15;;s19;s5s20;s22;s22;s23;s24;s25s26;s25;s25;s26;s26;s27;s27;s24;s24;s23;s23;/rC:.4955,.6889,-.7139;1.5424,.5043,-.4967;2.4765,1.513,-.6901;1.9372,-.7467,-.0256;3.8443,1.3347,-.4259;2.1404,2.477,-1.0585;3.2773,-.9736,.2488;1.2099,-1.5355,.1263;4.1763,.0645,.0425;3.6026,-1.9409,.6182;6.2345,-1.2287,-.4482;6.0231,-1.0551,-1.5016;7.3102,-1.2155,-.2742;5.8215,-2.1878,-.1387;5.8952,-.2404,1.7896;5.4624,-1.162,2.178;6.9748,-.2406,1.9393;5.4477,.6188,2.2849;5.6096,-.1385,.3379;6.1018,2.0164,-.7197;6.0081,.7746,-.0177;4.945,2.5274,-.5829;4.7183,3.4654,-1.8935;4.9904,3.4536,.7663;5.7237,4.6239,-1.9271;5.9763,4.6185,.611;5.6857,5.4538,-.6399;5.5485,5.2823,-2.788;6.7381,4.2183,-2.05;5.9689,5.2714,1.4937;6.9971,4.2176,.531;6.3993,6.2837,-.708;4.6893,5.9069,-.5396;5.2425,2.8809,1.672;3.9855,3.8657,.9528;4.7813,2.8914,-2.8284;3.7054,3.8996,-1.8772; Me_cyclo-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 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.085 1.3883 1.3938 1.4045 1.0853 1.3866 1.0837 1.3939 1.6305 1.3887 1.0853 1.4775 1.0884 1.0898 1.0892 1.4823 1.0897 1.0899 1.088 1.4831 1.0578 1.272 1.6276 1.6371 1.5343 1.0988 1.1022 1.534 1.1008 1.102 1.532 1.0979 1.0993 1.5319 1.098 1.0996 1.0967 1.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8493 119.5844 120.5663 122.4717 118.9587 118.5696 119.1812 120.7042 120.1146 114.2551 123.124 122.5594 118.2875 120.1939 121.5183 125.2381 115.0509 119.7091 110.1449 109.989 108.3052 109.8563 108.8157 109.6998 110.1419 110.0123 109.294 110.184 108.9788 108.1906 113.8293 113.0816 100.3466 112.794 107.3231 108.4105 109.2894 113.8973 110.683 105.759 106.8991 109.9666 111.1929 112.0938 110.0615 109.7735 107.764 105.7258 111.3466 112.9573 109.0094 109.3396 108.6168 105.3181 111.9858 111.4276 109.1753 109.2719 108.467 106.3119 112.0096 111.4583 109.0964 109.3247 108.3923 106.3553 112.7046 109.9734 108.815 109.8683 108.8004 106.4727 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 33 179.9438 -0.0073 -0.0834 179.9655 179.9774 -0.0391 0.0046 179.988 0.0642 -177.149 -179.9846 2.8023 0.0848 179.8754 -179.8988 -0.1081 0.0319 -179.467 177.2627 -2.2362 -158.5908 -40.5696 83.9367 24.424 142.4452 -93.0485 -0.1069 179.3704 -179.8947 -0.4173 -120.5621 109.0021 -6.2615 59.9091 -70.5267 174.2097 52.3219 -177.0998 -57.7639 172.0545 -57.3672 61.9687 -67.7371 62.8412 -177.8229 67.848 -63.1065 178.1894 -171.7404 57.305 -61.3991 -51.9336 177.1118 58.4077 175.9487 -60.7536 56.6108 -64.0207 59.277 176.6414 51.0592 174.3568 -68.2787 -177.4595 59.0572 -57.647 63.6114 -59.872 -176.5761 -50.7429 -174.2262 69.0697 -54.9669 -177.7058 65.17 -179.5828 57.6783 -59.4458 65.7335 -57.0054 -174.1296 54.1176 176.9651 -65.8883 179.6375 -57.515 59.6316 -65.9273 56.9202 174.0668 58.2828 -178.7573 -62.4893 -177.7631 -54.8032 61.4648 -62.2666 60.6934 176.9614 -57.8619 179.1195 62.9185 178.0899 55.0713 -61.1297 62.5543 -60.4643 -176.6653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00302 0.00317 0.00396 0.00406 0.00491 0.00760 0.01313 0.01365 0.01683 0.01715 0.01837 0.01975 0.02248 0.02546 0.02691 0.02722 0.03031 0.03060 0.03282 0.03429 0.03543 0.03692 0.03783 0.03847 0.03903 0.04126 0.04539 0.04726 0.04782 0.04812 0.04823 0.05119 0.05194 0.05541 0.05715 0.05927 0.05971 0.06568 0.06830 0.06865 0.07118 0.07686 0.07760 0.09745 0.10306 0.10946 0.11144 0.11777 0.12247 0.12563 0.13216 0.13735 0.14396 0.15395 0.15604 0.15785 0.16348 0.17326 0.17438 0.17904 0.18059 0.19271 0.19414 0.19564 0.19897 0.20199 0.20667 0.21664 0.23137 0.25061 0.25384 0.26939 0.27357 0.28302 0.28584 0.31492 0.31644 0.31933 0.32100 0.32183 0.32320 0.32360 0.32518 0.32860 0.32942 0.33184 0.33479 0.34830 0.34878 0.34929 0.35084 0.35240 0.35636 0.35785 0.35858 0.35976 0.36064 0.36346 0.38674 0.42111 0.46171 0.48180 0.51410 0.74432 Angle between quadratic step and forces= 67.86 degrees. 1 2 0.00005831 0.00000000 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 R38 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 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 2.05035 2.62359 2.63396 2.65403 2.05099 2.62024 2.04786 2.63410 3.08127 2.62424 2.05101 2.79199 2.05674 2.05940 2.05823 2.80105 2.05929 2.05960 2.05602 2.80256 1.99897 2.40374 3.07564 3.09366 2.89941 2.07644 2.08277 2.89886 2.08028 2.08248 2.89500 2.07468 2.07746 2.89496 2.07497 2.07793 2.07242 2.07714 2.09176 2.08714 2.10428 2.13753 2.07622 2.06943 2.08010 2.10669 2.09640 1.99413 2.14892 2.13907 2.06451 2.09778 2.12089 2.18582 2.00802 2.08932 1.92239 1.91967 1.89028 1.91735 1.89919 1.91462 1.92234 1.92008 1.90754 1.92307 1.90204 1.88828 1.98670 1.97365 1.75138 1.96863 1.87314 1.89212 1.90746 1.98788 1.93178 1.84584 1.86574 1.91928 1.94068 1.95641 1.92094 1.91591 1.88084 1.84526 1.94336 1.97148 1.90257 1.90834 1.89572 1.83815 1.95452 1.94478 1.90547 1.90715 1.89311 1.85549 1.95494 1.94531 1.90409 1.90808 1.89180 1.85625 1.96707 1.91940 1.89918 1.91756 1.89893 1.85830 3.14061 -0.00013 -0.00146 3.14099 3.14120 -0.00068 0.00008 3.14138 0.00112 -3.09183 -3.14132 0.04891 0.00148 3.13942 -3.13983 -0.00189 0.00056 -3.13229 3.09382 -0.03903 -2.76793 -0.70807 1.46497 0.42628 2.48614 -1.62400 -0.00187 3.13060 -3.13975 -0.00728 -2.10421 1.90245 -0.10928 1.04561 -1.23092 3.04053 0.91319 -3.09098 -1.00817 3.00292 -1.00125 1.08156 -1.18224 1.09679 -3.10360 1.18417 -1.10142 3.10999 -2.99744 1.00016 -1.07162 -0.90641 3.09118 1.01941 3.07088 -1.06035 0.98805 -1.11737 1.03458 3.08297 0.89115 3.04310 -1.19169 -3.09725 1.03074 -1.00613 1.11023 -1.04496 -3.08183 -0.88563 -3.04082 1.20549 -0.95935 -3.10155 1.13743 -3.13431 1.00668 -1.03753 1.14727 -0.99493 -3.03913 0.94453 3.08862 -1.14997 3.13527 -1.00383 1.04077 -1.15065 0.99345 3.03804 1.01723 -3.11990 -1.09064 -3.10255 -0.95650 1.07276 -1.08676 1.05930 3.08856 -1.00988 3.12623 1.09814 3.10826 0.96118 -1.06691 1.09178 -1.05530 -3.08339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 2.05035 2.62359 2.63396 2.65404 2.05099 2.62025 2.04787 2.63410 3.08127 2.62425 2.05101 2.79200 2.05674 2.05940 2.05823 2.80106 2.05929 2.05960 2.05602 2.80256 1.99896 2.40373 3.07565 3.09367 2.89942 2.07644 2.08277 2.89886 2.08028 2.08248 2.89500 2.07468 2.07746 2.89496 2.07498 2.07793 2.07242 2.07714 2.09177 2.08714 2.10428 2.13753 2.07622 2.06943 2.08011 2.10669 2.09640 1.99413 2.14892 2.13906 2.06450 2.09778 2.12089 2.18582 2.00802 2.08932 1.92239 1.91967 1.89028 1.91735 1.89919 1.91462 1.92234 1.92008 1.90754 1.92307 1.90204 1.88828 1.98669 1.97365 1.75138 1.96863 1.87314 1.89212 1.90746 1.98787 1.93178 1.84585 1.86574 1.91928 1.94068 1.95641 1.92094 1.91591 1.88084 1.84526 1.94336 1.97148 1.90258 1.90834 1.89572 1.83815 1.95452 1.94478 1.90547 1.90715 1.89310 1.85549 1.95493 1.94532 1.90409 1.90808 1.89180 1.85625 1.96706 1.91940 1.89918 1.91757 1.89893 1.85830 3.14061 -0.00012 -0.00145 3.14100 3.14120 -0.00068 0.00008 3.14138 0.00111 -3.09185 -3.14133 0.04889 0.00147 3.13941 -3.13983 -0.00189 0.00056 -3.13228 3.09383 -0.03901 -2.76798 -0.70811 1.46493 0.42622 2.48609 -1.62406 -0.00187 3.13060 -3.13975 -0.00728 -2.10414 1.90251 -0.10922 1.04568 -1.23086 3.04060 0.91317 -3.09099 -1.00819 3.00290 -1.00126 1.08154 -1.18225 1.09677 -3.10361 1.18415 -1.10144 3.10997 -2.99746 1.00014 -1.07163 -0.90643 3.09117 1.01939 3.07087 -1.06037 0.98803 -1.11739 1.03457 3.08296 0.89115 3.04310 -1.19169 -3.09724 1.03076 -1.00611 1.11024 -1.04494 -3.08182 -0.88563 -3.04082 1.20550 -0.95935 -3.10156 1.13743 -3.13431 1.00667 -1.03753 1.14727 -0.99494 -3.03914 0.94453 3.08863 -1.14996 3.13527 -1.00382 1.04077 -1.15065 0.99345 3.03804 1.01724 -3.11989 -1.09063 -3.10254 -0.95648 1.07278 -1.08674 1.05931 3.08857 -1.00989 3.12621 1.09812 3.10824 0.96116 -1.06693 1.09177 -1.05531 -3.08340 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000248 0.000058 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.760813e-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 R38 1 2 2 3 3 4 4 5 5 7 7 9 11 11 11 11 15 15 15 15 19 20 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 2 3 4 5 6 7 8 9 22 9 10 19 12 13 14 19 16 17 18 19 21 22 23 24 25 36 37 26 34 35 27 28 29 27 30 31 32 33 1.085 1.3883 1.3938 1.4045 1.0853 1.3866 1.0837 1.3939 1.6305 1.3887 1.0853 1.4775 1.0884 1.0898 1.0892 1.4823 1.0897 1.0899 1.088 1.4831 1.0578 1.272 1.6276 1.6371 1.5343 1.0988 1.1022 1.534 1.1008 1.102 1.532 1.0979 1.0993 1.5319 1.098 1.0996 1.0967 1.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 5 2 2 7 3 3 9 4 4 9 5 5 7 12 12 12 13 13 14 16 16 16 17 17 18 9 9 9 11 11 15 5 5 5 20 20 23 22 22 22 25 25 36 22 22 22 26 26 34 23 23 23 27 27 28 24 24 24 27 27 30 25 25 25 26 26 32 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 11 11 11 11 11 11 15 15 15 15 15 15 19 19 19 19 19 19 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 3 4 4 5 6 6 7 8 8 9 22 22 9 10 10 7 19 19 13 14 19 14 19 19 17 18 19 18 19 19 11 15 21 15 21 21 20 23 24 23 24 24 25 36 37 36 37 37 26 34 35 34 35 35 27 28 29 28 29 29 27 30 31 30 31 31 26 32 33 32 33 33 119.8493 119.5844 120.5663 122.4717 118.9587 118.5696 119.1812 120.7042 120.1146 114.2551 123.124 122.5594 118.2875 120.1939 121.5183 125.2381 115.0509 119.7091 110.1449 109.989 108.3052 109.8563 108.8157 109.6998 110.1419 110.0123 109.294 110.184 108.9788 108.1906 113.8293 113.0816 100.3466 112.794 107.3231 108.4105 109.2894 113.8973 110.683 105.759 106.8991 109.9666 111.1929 112.0938 110.0615 109.7735 107.764 105.7258 111.3466 112.9573 109.0094 109.3396 108.6168 105.3181 111.9858 111.4276 109.1753 109.2719 108.467 106.3119 112.0096 111.4583 109.0964 109.3247 108.3923 106.3553 112.7046 109.9734 108.815 109.8683 108.8004 106.4727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 4 4 1 1 3 3 2 2 6 6 2 2 8 8 3 3 22 22 3 3 3 9 9 9 4 4 10 10 5 5 5 7 7 7 12 12 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 5 5 5 20 20 20 24 24 24 5 5 5 20 20 20 23 23 23 22 22 22 36 36 36 37 37 37 22 22 22 34 34 34 35 35 35 23 23 23 28 28 28 29 29 29 24 24 24 30 30 30 31 31 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 22 22 22 22 22 22 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 5 6 5 6 7 8 7 8 9 22 9 22 9 10 9 10 7 19 7 19 20 23 24 20 23 24 5 19 5 19 11 15 21 11 15 21 9 15 21 9 15 21 9 15 21 9 11 21 9 11 21 9 11 21 25 36 37 25 36 37 25 36 37 26 34 35 26 34 35 26 34 35 27 28 29 27 28 29 27 28 29 27 30 31 27 30 31 27 30 31 26 32 33 26 32 33 26 32 33 25 32 33 25 32 33 25 32 179.9438 -0.0073 -0.0834 179.9655 179.9774 -0.0391 0.0046 179.988 0.0642 -177.149 -179.9846 2.8023 0.0848 179.8754 -179.8988 -0.1081 0.0319 -179.467 177.2627 -2.2362 -158.5908 -40.5696 83.9367 24.424 142.4452 -93.0485 -0.1069 179.3704 -179.8947 -0.4173 -120.5621 109.0021 -6.2615 59.9091 -70.5267 174.2097 52.3219 -177.0998 -57.7639 172.0545 -57.3672 61.9687 -67.7371 62.8412 -177.8229 67.848 -63.1065 178.1894 -171.7404 57.305 -61.3991 -51.9336 177.1118 58.4077 175.9487 -60.7536 56.6108 -64.0207 59.277 176.6414 51.0592 174.3568 -68.2787 -177.4595 59.0572 -57.647 63.6114 -59.872 -176.5761 -50.7429 -174.2262 69.0697 -54.9669 -177.7058 65.17 -179.5828 57.6783 -59.4458 65.7335 -57.0054 -174.1296 54.1176 176.9651 -65.8883 179.6375 -57.515 59.6316 -65.9273 56.9202 174.0668 58.2828 -178.7573 -62.4893 -177.7631 -54.8032 61.4648 -62.2666 60.6934 176.9614 -57.8619 179.1195 62.9185 178.0899 55.0713 -61.1297 62.5543 -60.4643 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.084998 0.000000 2.145740 1.388343 0.000000 2.147848 1.393831 2.416281 0.000000 3.422698 2.448201 1.404455 2.851224 0.000000 2.453882 2.136492 1.085338 3.391147 2.146714 0.000000 3.380715 2.397909 2.775951 1.386572 2.470857 3.861089 0.000000 2.482863 2.158621 3.400637 1.083683 3.934904 4.285988 2.145871 0.000000 3.809235 2.724269 2.350296 2.382443 1.393905 3.343190 1.388691 3.371421 0.000000 4.283087 3.386263 3.861238 2.148089 3.446495 4.946421 1.085347 2.476143 2.163860 0.000000 6.056770 5.002196 4.658100 4.344845 3.504944 5.555761 3.048940 5.066632 2.479822 2.927677 0.000000 5.849480 4.849567 4.453262 4.355218 3.408118 5.267552 3.257283 5.103676 2.654879 3.337206 1.088381 0.000000 7.089497 6.022911 5.566165 5.399149 4.305685 6.401302 4.073892 6.121817 3.400040 3.881875 1.089787 1.785829 0.000000 6.080509 5.068172 5.018823 4.144519 4.049664 6.013036 2.845565 4.664977 2.795075 2.357351 1.089168 1.783623 1.783327 0.000000 6.024010 4.972875 4.572847 4.383775 3.405233 5.440092 3.124999 5.137743 2.469892 3.085502 2.469779 3.393005 2.685560 2.741627 0.000000 6.038135 5.029628 4.929167 4.177952 3.953689 5.895108 2.920966 4.736299 2.778262 2.549219 2.738130 3.723603 3.070869 2.558961 1.089730 0.000000 7.062942 6.000041 5.497565 5.430879 4.227938 6.304232 4.131218 6.180446 3.394527 4.001034 2.687862 3.661856 2.441784 3.072481 1.089895 1.786991 0.000000 5.789900 4.796123 4.298682 4.418942 3.229879 5.056679 3.375305 5.221114 2.636775 3.568572 3.391515 4.179837 3.658197 3.727041 1.087998 1.784025 1.786030 0.000000 5.286311 4.201445 3.687860 3.740100 2.422785 4.563553 2.478914 4.620996 1.477459 2.712049 1.482254 2.096432 2.103970 2.114659 1.483050 2.110672 2.106811 2.095380 0.000000 5.761299 4.808759 3.660135 5.045743 2.376325 4.002435 4.225589 6.104253 2.845718 4.867830 3.259134 3.170417 3.479045 4.253398 3.381133 4.348208 3.595277 3.377675 2.450349 0.000000 5.557027 4.499436 3.670023 4.345801 2.272015 4.352042 3.253356 5.327245 1.965512 3.682994 2.061499 2.355819 2.392011 2.970736 2.075889 2.978080 2.407278 2.374972 1.057810 1.429539 0.000000 4.816166 3.959590 2.670940 4.480732 1.630537 2.845101 3.966137 5.564302 2.654799 4.817748 3.973616 3.852369 4.438354 4.816543 3.767288 4.636989 4.259494 3.481399 2.897713 1.272002 2.126503 0.000000 5.189705 4.561370 3.207171 5.381944 2.730878 2.884485 5.135278 6.434152 3.950699 6.064813 5.140287 4.721309 5.590249 6.021236 5.355692 6.208324 5.789327 5.108318 4.331490 2.321954 3.524570 1.627560 0.000000 5.480751 4.709821 3.493789 5.252732 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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. CalDSu exits because no D1Ps are significant. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 2.39D-14 1.00D-09 XBig12= 8.70D+01 3.03D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 2.39D-14 1.00D-09 XBig12= 7.09D+00 4.51D-01. 111 vectors produced by pass 2 Test12= 2.39D-14 1.00D-09 XBig12= 1.52D-01 4.31D-02. 111 vectors produced by pass 3 Test12= 2.39D-14 1.00D-09 XBig12= 1.39D-03 4.03D-03. 111 vectors produced by pass 4 Test12= 2.39D-14 1.00D-09 XBig12= 1.09D-05 2.44D-04. 111 vectors produced by pass 5 Test12= 2.39D-14 1.00D-09 XBig12= 7.11D-08 1.97D-05. 111 vectors produced by pass 6 Test12= 2.39D-14 1.00D-09 XBig12= 4.52D-10 1.75D-06. 32 vectors produced by pass 7 Test12= 2.39D-14 1.00D-09 XBig12= 2.42D-12 1.12D-07. 3 vectors produced by pass 8 Test12= 2.39D-14 1.00D-09 XBig12= 1.23D-14 8.67D-09. InvSVY: IOpt=1 It= 1 EMax= 4.30D-15 Solved reduced A of dimension 812 with 114 vectors. Isotropic polarizability for W= 0.000000 201.06 Bohr**3. 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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 25 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 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 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 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 36 H 1S 2S 3S 4S 5PX 5PY 5PZ 37 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 1 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|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 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|6 H 1S|2S|3S|4S|5PX|5PY|5PZ|7 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|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 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|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 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|23 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|24 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|25 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|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 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|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|36 H 1S|2S|3S|4S|5PX|5PY|5PZ|37 H 1S|2S|3S|4S|5PX|5PY|5PZ 0.27253 0.49516 0.02934 -0.04222 0.01374 0.00465 0.00591 1.10443 0.88467 0.23188 0.23218 0.17308 0.75597 0.52203 0.52374 0.43677 0.45653 0.24522 0.17050 0.34447 0.33040 0.05643 -0.00995 0.01577 0.00537 0.00588 0.01058 0.02142 0.01578 1.10444 0.88468 0.23580 0.22619 0.17376 0.75585 0.52736 0.51576 0.43682 0.46332 0.19029 0.26205 0.36146 -0.19509 -0.03840 0.12621 0.01052 0.00398 0.00972 0.00631 0.01900 0.02011 1.10438 0.88473 0.23197 0.22904 0.17898 0.75240 0.52218 0.51938 0.44981 0.45334 0.20915 0.23667 0.34960 0.23675 0.02837 0.03892 0.02569 0.00572 0.00911 0.00676 0.01572 0.02117 1.10460 0.88456 0.23885 0.22958 0.15344 0.76548 0.54390 0.52776 0.39389 0.45874 0.23506 0.19459 0.29103 -0.20088 -0.13756 -0.01882 -0.07669 0.00539 0.00912 0.01062 0.02066 0.01293 0.27326 0.48675 0.04878 -0.04115 0.00492 0.01292 0.00667 1.10436 0.88467 0.23820 0.22458 0.18009 0.75164 0.53122 0.50921 0.45067 0.43941 0.17950 0.22554 0.36514 0.00238 -0.04235 0.02777 0.05387 0.00403 0.01236 0.00653 0.01579 0.01900 0.27236 0.49333 0.02534 -0.04600 0.00892 0.00974 0.00608 1.10447 0.88462 0.18173 0.24745 0.20070 0.75194 0.44827 0.54420 0.49431 0.43160 0.07885 0.22353 0.37690 -0.07676 0.32259 -0.19070 -0.06819 0.00801 0.01117 0.01150 0.03196 0.02448 0.27205 0.49119 0.04626 -0.03354 0.00528 0.01279 0.00716 1.10437 0.88483 0.22102 0.19960 0.21706 0.73997 0.52460 0.48606 0.51778 0.52000 0.30674 0.22532 0.29454 0.07744 0.02379 -0.03519 -0.01549 0.01390 0.00624 0.01182 0.01495 0.01008 0.27021 0.46974 0.00183 -0.00171 0.00466 0.00389 0.01312 0.27120 0.47470 0.01797 -0.00027 0.01338 0.00383 0.00441 0.27186 0.47093 0.02582 0.00819 0.00575 0.01118 0.00488 1.10438 0.88480 0.23018 0.23331 0.17365 0.74132 0.54134 0.54763 0.43877 0.51764 0.33643 0.34696 0.13751 0.10212 0.03941 -0.01001 -0.04819 0.02010 0.00845 0.01143 0.01091 0.00611 0.27168 0.47128 0.02149 0.00344 0.00621 0.01101 0.00437 0.27125 0.47473 0.01809 -0.00992 0.01340 0.00504 0.00320 0.27020 0.46722 0.01564 0.01925 0.00629 0.01090 0.00508 1.09540 0.89599 0.26119 0.27430 0.25123 0.85862 0.61185 0.62942 0.59532 0.66770 0.38789 0.41854 0.37365 -0.44183 0.01033 -0.03589 -0.05778 0.00882 0.00811 0.00703 0.00736 0.00669 0.25984 0.57347 0.30392 -0.15005 0.00584 0.00292 0.00289 0.24410 0.38031 0.05723 0.06810 0.00893 0.03140 0.01039 1.13190 0.85497 0.14711 0.16403 0.18036 0.58603 0.34398 0.37784 0.40470 0.19440 0.12727 0.15432 0.14365 0.36312 0.07765 0.15307 0.12754 0.03136 0.01153 0.02704 0.01427 0.03044 1.10435 0.88493 0.20146 0.21128 0.22213 0.73069 0.48342 0.50619 0.52308 0.48869 0.30375 0.29898 0.37716 -0.17532 -0.03285 0.00969 -0.01060 0.01156 0.00266 0.01096 0.00922 0.01216 1.10437 0.88491 0.20256 0.20993 0.22037 0.73285 0.48588 0.50259 0.51900 0.48077 0.31145 0.29379 0.36680 -0.07478 0.00621 0.02748 -0.02401 0.01025 0.00467 0.01087 0.00908 0.01210 1.10436 0.88503 0.21260 0.21126 0.20901 0.73419 0.50865 0.51024 0.50156 0.47538 0.30415 0.26921 0.28178 0.11190 -0.01308 0.00885 0.00714 0.01222 0.00537 0.01878 0.01248 0.01204 1.10436 0.88504 0.21162 0.21113 0.21006 0.73489 0.50683 0.51019 0.50358 0.47219 0.30317 0.26432 0.28581 0.07052 -0.04830 0.03541 0.04066 0.01250 0.00507 0.01872 0.01252 0.01208 1.10434 0.88501 0.21408 0.21116 0.20961 0.73485 0.50736 0.50356 0.51311 0.47880 0.34729 0.30526 0.21014 0.06521 0.02477 -0.01011 -0.02353 0.01750 0.00668 0.01325 0.00599 0.01580 0.27491 0.49126 0.07079 -0.01824 0.00495 0.00726 0.00931 0.27405 0.48749 0.08063 -0.00203 0.01096 0.00577 0.00444 0.27483 0.49142 0.07160 -0.01834 0.00474 0.00723 0.00954 0.27405 0.48847 0.08030 -0.00167 0.01099 0.00569 0.00449 0.27448 0.49012 0.06260 -0.02720 0.00796 0.00906 0.00454 0.27352 0.48731 0.07582 0.01755 0.01114 0.00551 0.00446 0.27377 0.49580 0.13127 0.00332 0.00510 0.00745 0.01064 0.27173 0.48714 0.07761 -0.02736 0.01087 0.00587 0.00582 0.27293 0.49082 0.08527 -0.04466 0.00471 0.00747 0.01076 0.27220 0.49153 0.11240 -0.01022 0.01097 0.00617 0.00577 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 36 37 H C C C C H C H C H C H H H C H H H N H H B C C C C C H H H H H H H H H H 0.220898 -0.533155 -0.100138 -0.509844 0.353764 0.207851 -0.183630 0.230231 -0.042617 0.198816 -0.349429 0.238239 0.214772 0.201392 -0.374240 0.210525 0.224207 0.205416 0.166041 0.001167 0.199531 -0.646575 -0.173571 -0.297140 -0.383112 -0.362378 -0.340132 0.159763 0.138698 0.158997 0.137676 0.178441 0.124686 0.072659 0.168324 0.172698 0.111170 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 7 9 11 15 19 22 23 24 25 26 27 C C C C C C C C N B C C C C C -0.312257 0.107713 -0.279613 0.353764 0.015186 -0.042617 0.304974 0.265908 0.365572 -0.645408 0.110297 -0.056158 -0.084651 -0.065705 -0.037006 0.00000 212.383 13.929 226.954 8.798 -17.956 163.836 203.969 2.248 203.390 6.400 -14.282 161.413 -4.8924 0.0001 0.0002 0.0003 4.5659 13.9607 36.7731 71.8976 84.6358 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7643 71.8890 84.4899 90.0474 129.8033 174.4178 215.0313 223.5009 235.1276 249.1818 251.4629 294.7654 320.8397 356.7831 362.9684 413.7657 440.6822 481.9298 505.9363 513.2888 573.8883 592.7069 621.6922 715.4736 720.5220 761.8694 764.2851 789.2625 813.5181 835.6990 850.9343 878.7071 892.9925 917.5262 954.0432 957.8826 976.2086 988.0692 1021.0942 1033.8493 1045.5174 1047.8210 1053.6382 1075.5369 1087.7277 1093.7341 1103.5611 1122.4664 1147.4312 1158.4248 1172.9300 1189.8065 1207.2534 1214.2368 1240.1701 1245.0180 1275.1893 1283.9337 1290.0517 1305.0318 1311.9750 1330.1172 1335.4145 1364.5573 1379.0006 1382.5944 1450.2776 1452.8961 1459.4722 1463.6541 1481.7277 1482.3736 1485.6727 1487.0741 1492.0953 1495.4088 1500.2598 1506.5317 1514.1824 1528.5751 1548.7123 1638.9552 1675.8013 2007.4162 2861.0822 2972.8475 2977.4740 2994.5469 2997.6332 3005.3637 3011.4249 3026.4975 3034.2426 3040.2507 3056.4828 3078.5272 3082.0078 3172.8025 3176.2712 3178.8322 3185.5069 3187.6345 3190.7008 3195.8561 3212.4892 3.0804 3.5683 3.0026 2.6955 3.0786 2.6088 3.2826 1.7673 1.3381 2.2982 1.1546 2.6506 2.3316 3.1897 1.9225 3.0664 2.4980 1.8647 3.2480 3.4017 3.4158 3.2083 4.3422 1.3984 2.6782 1.9231 3.2467 2.1554 2.6474 2.2661 1.4211 1.8445 1.4658 2.3313 2.8940 1.5025 1.3980 2.3233 1.3256 1.6577 1.7684 1.7821 1.5411 2.0849 1.2366 1.7377 3.0687 1.3618 1.4768 1.8096 1.6919 1.1769 2.2344 1.5064 1.4268 1.5110 1.6539 1.6195 1.3008 1.5057 1.4312 3.0981 1.4097 1.3536 1.5225 1.5089 1.1639 1.3354 1.0969 1.0920 1.0997 1.2335 1.0870 1.0954 1.7414 1.1011 1.1025 1.0972 1.1862 1.5907 1.1634 5.2953 5.7445 1.0687 1.0871 1.0600 1.0628 1.0690 1.0620 1.0700 1.0887 1.0929 1.1036 1.0950 1.1011 1.0316 1.0325 1.1072 1.1064 1.0861 1.0930 1.1043 1.1066 1.0939 1.0981 0.0025 0.0109 0.0126 0.0129 0.0306 0.0468 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