Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 N N C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.6131,.7233,.2089;-2.4566,.0023,1.3359;.8217,-.2781,-.4975;1.4169,-1.6192,-.0292;2.8175,-1.2607,.4968;2.9715,.2122,.1435;-.6532,-.1368,-.2481;1.4778,2.042,-.3641;-1.5643,-.0486,-1.2902;-1.1666,-.1033,1.0462;-2.9182,.0592,-1.0052;-3.3129,.0789,.32;.985,-.1877,-1.5855;1.4486,-2.3253,-.8576;.806,-2.0712,.7521;2.8657,-1.3987,1.5768;3.6054,-1.8689,.055;3.6283,.7548,.8256;3.3934,.3196,-.8694;2.0911,2.757,.1851;.4442,2.3842,-.2993;1.7795,2.0834,-1.4217;-1.2185,-.0623,-2.3171;-.4957,-.1716,1.8949;-3.6535,.13,-1.7949;-4.3619,.1683,.5772; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 88 Dim 568 ENuc 701.0564139125 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 2.817e-05 Time for diagonalization 0.103 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.052 sec Total time needed 0.156 sec 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.6131,.7233,.2089;-2.4566,.0023,1.3359;.8217,-.2781,-.4975;1.4169,-1.6192,-.0292;2.8175,-1.2607,.4968;2.9715,.2122,.1435;-.6532,-.1368,-.2481;1.4778,2.042,-.3641;-1.5643,-.0486,-1.2902;-1.1666,-.1033,1.0462;-2.9182,.0592,-1.0052;-3.3129,.0789,.32;.985,-.1877,-1.5855;1.4486,-2.3253,-.8576;.806,-2.0712,.7521;2.8657,-1.3987,1.5768;3.6054,-1.8689,.055;3.6283,.7548,.8256;3.3934,.3196,-.8694;2.0911,2.757,.1851;.4442,2.3842,-.2993;1.7795,2.0834,-1.4217;-1.2185,-.0623,-2.3171;-.4957,-.1716,1.8949;-3.6535,.13,-1.7949;-4.3619,.1683,.5772; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 148.12040000000002 AuxInfo=1/0/N:8,11,5,9,4,12,6,10,7,3,2,1/CRV:2.3,4.3,6.3,8.3,9.3,11.2/rA:26nNN2CCCCC3CC3C3C3C3HHHHHHHHHHHHHH/rB:;s1;s3;s4;s1s5;s3;s1;s7;s2s7;s9;s2s11;s3;s4;s4;s5;s5;s6;s6;s8;s8;s8;s9;s10;s11;s12;/rC:1.6131,.7233,.2089;-2.4566,.0023,1.3359;.8217,-.2781,-.4975;1.4169,-1.6192,-.0292;2.8175,-1.2607,.4968;2.9715,.2122,.1435;-.6532,-.1368,-.2481;1.4778,2.042,-.3641;-1.5643,-.0486,-1.2902;-1.1666,-.1033,1.0462;-2.9182,.0592,-1.0052;-3.3129,.0789,.32;.985,-.1877,-1.5855;1.4486,-2.3253,-.8576;.806,-2.0712,.7521;2.8657,-1.3987,1.5768;3.6054,-1.8689,.055;3.6283,.7548,.8256;3.3934,.3196,-.8694;2.0911,2.757,.1851;.4442,2.3842,-.2993;1.7795,2.0834,-1.4217;-1.2185,-.0623,-2.3171;-.4957,-.1716,1.8949;-3.6535,.13,-1.7949;-4.3619,.1683,.5772; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM N C H 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1539 GEPOL Volume 1217.6028 GEPOL Surface-area 722.3083 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 36.5s) Overall time for CPCM initialization 36.5s -499.03371783 701.05641391 -1200.09013174 -2064.37104356 864.28091181 -0.01532001 -995.75074047 496.71702264 2.00466401 43.999975325784 43.999975325784 87.999950651568 -50.245535582682 0 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -392.4293 -392.1511 -280.4745 -280.4650 -280.3182 -280.0245 -279.9435 -279.8656 -279.7692 -279.7337 -279.2900 -279.2223 -29.0652 -28.7053 -25.2885 -24.3943 -24.1161 -22.4786 -21.2434 -20.2201 -19.9187 -18.6458 -18.3463 -17.0611 -16.2601 -15.9445 -15.6944 -14.7296 -14.5738 -14.3215 -13.9262 -13.6190 -13.4782 -13.0438 -12.7886 -12.2037 -11.9538 -11.6917 -11.4943 -11.0623 -10.2372 -9.7286 -9.2828 -8.5190 1.2777 1.5696 3.3655 3.7947 4.0500 4.1135 4.5473 4.8665 5.1529 5.2369 5.3500 5.3945 5.4774 5.7191 5.8359 6.0094 6.5207 6.6352 6.8824 6.9323 7.2672 7.4017 7.5126 7.6429 7.8659 8.1837 8.2581 8.3167 8.8218 9.3366 9.4031 9.6420 9.8538 9.9798 10.1668 10.3277 10.4935 10.8806 11.0959 11.2468 11.7128 12.0045 12.0914 12.1378 12.3916 12.5262 12.7090 13.1265 13.2468 13.2712 13.4774 13.6270 13.7979 13.9469 14.0345 14.1619 14.2989 14.5139 14.6359 14.7263 14.9678 15.0993 15.1127 15.3651 15.4219 15.5618 15.6736 15.8913 16.2344 16.4947 16.6457 16.7752 17.3573 17.6786 17.9867 18.1354 18.5073 18.9089 19.1303 19.2013 19.6752 20.1799 20.3175 20.5244 20.6669 20.9681 21.1975 21.5188 21.5794 21.7394 22.3406 22.8280 23.0103 23.6772 23.8295 23.8867 24.4396 24.7508 24.9280 25.4204 25.4707 25.6591 26.1331 26.3143 26.7509 26.9631 27.1197 27.4733 27.9454 28.0454 28.3887 28.7919 29.0135 29.4119 29.8406 30.0452 30.1754 30.3994 30.8689 31.0477 31.2317 31.2913 31.8502 32.0251 32.1271 32.3611 32.5469 32.8090 33.0863 33.2522 33.7376 33.9123 34.0945 34.3674 34.7707 35.0066 35.2585 35.4908 35.9259 36.1792 36.4657 36.6938 36.9286 37.2818 37.5440 38.1753 38.4403 38.6110 38.8797 39.1442 39.3327 39.3956 39.6719 40.1067 40.3324 40.4370 40.6058 40.8669 41.1651 41.4017 41.7444 42.0132 42.1533 42.2553 42.6281 42.7651 42.9956 43.5139 43.6113 43.6707 44.1088 44.1609 44.4642 44.5979 45.0822 45.2105 45.4662 45.8031 46.1314 46.4635 46.6491 46.8574 47.2597 47.6992 48.1591 48.4852 48.6142 48.7817 49.1958 49.6141 49.8294 50.3198 50.5246 50.6016 51.4620 51.4933 51.8453 52.3960 53.2032 53.3972 53.9725 54.0881 54.7431 54.7944 55.6734 56.4970 56.6095 57.4167 58.1709 58.6873 59.5848 59.7940 60.7808 61.6959 61.9803 62.2057 62.7286 63.2588 63.6782 64.1587 64.8384 65.6030 66.2266 66.6778 67.1937 67.5812 68.2702 69.1634 69.4734 69.7181 70.3308 70.8394 70.9264 71.8882 72.1952 72.6753 73.0132 73.3580 73.5821 73.7792 74.4263 74.7544 74.9010 75.3076 75.8039 75.9487 76.2643 76.4119 76.6019 76.8696 77.2419 77.6581 78.0918 78.4936 79.0114 79.0567 79.2525 79.6090 79.8329 80.1767 80.3562 80.6346 81.0148 81.1802 81.6292 81.7667 82.3544 82.5448 82.8944 83.3185 83.5282 83.9602 84.1919 84.2320 84.4709 84.7015 85.0630 85.4215 85.8439 86.2256 86.3574 86.5668 86.6692 86.9116 87.2520 87.3054 87.6194 87.8850 88.1533 88.3617 88.3793 88.5262 88.9222 89.1584 89.3142 89.5085 89.8622 90.3067 90.6146 90.7962 91.1338 91.4254 91.5584 91.8682 92.5156 92.5760 92.8235 93.6229 93.9263 94.0335 94.1416 94.6196 94.8941 95.0518 95.2218 95.5899 95.6831 95.8230 96.2080 96.6373 97.0346 97.2020 97.3376 97.5029 97.9135 98.0831 98.1583 98.7324 99.2879 99.8176 99.9841 100.1265 100.5049 100.6028 100.9964 101.1694 101.4489 102.0861 102.2422 102.2635 102.6463 102.8842 103.4895 103.7265 103.8874 104.3015 104.6708 104.8418 105.2164 105.3816 105.9178 106.1740 106.5317 106.8311 107.0687 107.1158 107.4377 107.6832 108.0690 108.3648 108.4936 108.6215 108.9418 109.2129 109.4315 109.5988 110.0951 110.1855 110.8577 110.9842 111.2084 111.4416 111.6780 112.2846 112.6432 112.9182 113.4383 113.5087 113.8157 114.2171 114.5215 114.8009 115.2409 115.2960 115.5531 116.0145 116.3196 116.4976 116.7130 116.9270 117.0674 117.3974 117.7415 117.9737 118.1978 118.5454 118.8126 119.4674 119.6212 119.8253 119.9969 120.1838 120.5544 120.8757 121.0989 121.6955 121.8998 122.1595 122.6967 122.7879 123.2291 123.9113 124.0723 124.3410 124.6763 124.9723 125.1792 125.4142 125.5194 125.9701 126.0361 127.0017 127.7097 128.7875 129.1637 129.5972 130.0511 130.2931 130.9873 131.3550 131.5874 132.3414 132.8528 133.2336 133.9150 134.0480 134.3643 134.4979 134.7972 135.1446 135.4628 136.0193 136.2674 136.7820 137.2663 137.5693 138.3876 138.5143 139.1878 139.4105 139.6866 139.8492 140.4545 140.5679 141.1433 141.6975 141.7500 142.2030 142.7578 142.9555 143.2393 143.8094 144.0645 144.5058 144.7741 145.3604 145.7806 146.0750 146.6661 147.0071 147.1590 147.3406 147.6514 148.1381 148.6778 148.9517 149.2144 149.7638 149.9220 150.0126 150.6908 150.9839 152.0054 152.0512 153.0926 153.7613 154.0735 155.0439 155.2381 155.8564 156.4506 156.7721 157.0681 157.4906 158.0204 158.2928 159.0921 159.5918 160.0043 160.5755 161.4573 161.8626 162.8410 163.5658 164.3959 165.3722 168.0008 169.6635 170.6296 171.8620 172.8650 184.2731 627.5502 631.0251 633.2030 636.9012 638.7144 641.6131 642.8496 644.2228 648.2093 649.3164 888.5021 897.5701 -0.0000000 0 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 N N C C C C C C C C C C H H H H H H H H H H H H H H -0.255214 -0.378615 0.178478 -0.141279 -0.123679 -0.095538 -0.051192 -0.203028 -0.143201 -0.051530 -0.150361 0.008351 0.086340 0.084598 0.081954 0.074067 0.075114 0.089145 0.071483 0.103463 0.102044 0.077311 0.142389 0.117127 0.156340 0.145434 0 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 N N C C C C C C C C C C H H H H H H H H H H H H H H 7.2552 7.3786 5.8215 6.1413 6.1237 6.0955 6.0512 6.2030 6.1432 6.0515 6.1504 5.9916 0.9137 0.9154 0.9180 0.9259 0.9249 0.9109 0.9285 0.8965 0.8980 0.9227 0.8576 0.8829 0.8437 0.8546 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.2552 -0.3786 0.1785 -0.1413 -0.1237 -0.0955 -0.0512 -0.2030 -0.1432 -0.0515 -0.1504 0.0084 0.0863 0.0846 0.0820 0.0741 0.0751 0.0891 0.0715 0.1035 0.1020 0.0773 0.1424 0.1171 0.1563 0.1454 2.8820 3.0649 3.6507 3.9301 3.9090 3.9579 3.5690 3.9574 3.9475 4.0983 3.9047 3.9889 1.0208 1.0150 1.0076 1.0132 1.0173 1.0018 1.0087 0.9939 0.9925 1.0063 1.0115 1.0402 0.9925 0.9992 2.8820 3.0649 3.6507 3.9301 3.9090 3.9579 3.5690 3.9574 3.9475 4.0983 3.9047 3.9889 1.0208 1.0150 1.0076 1.0132 1.0173 1.0018 1.0087 0.9939 0.9925 1.0063 1.0115 1.0402 0.9925 0.9992 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.8948 0.9753 0.9630 1.5305 1.4451 0.9399 0.8582 1.0174 0.9389 0.9961 1.0137 0.9560 1.0055 1.0015 0.9824 1.0036 1.3812 1.3614 0.9846 0.9855 0.9833 1.4381 0.9825 1.0056 1.4337 0.9796 0.9776 0 2 0 5 0 7 1 9 1 11 2 3 2 6 2 12 3 4 3 13 3 14 4 5 4 15 4 16 5 17 5 18 6 8 6 9 7 19 7 20 7 21 8 10 8 22 9 23 10 11 10 24 11 25 -0.009936899 -499.043654728024 10.75316 -9.94667 0.80648 0.64488 -0.77404 -0.12915 -3.16346 1.55387 -1.60959 1.80496 4.58783