Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 26 27 Cl O N C 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 2 3 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 197.57679999999993 AuxInfo=1/0/N:6,7,14,12,13,9,10,11,4,5,8,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:28nClO1NCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s5;s1s8;s9;s10;s12s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s12;s13;s14;/rC:1.8347,3.1426,.3082;2.6057,.4249,-.2718;.5863,-.5889,-.095;1.1468,-1.9459,-.244;-.8322,-.4505,-.1017;.8465,-2.5223,-1.6195;.6791,-2.8754,.8644;1.3932,.4933,-.1519;-1.5542,-.5733,1.0803;-1.4992,-.2097,-1.2978;.6821,1.8356,-.0466;-2.9365,-.4582,1.0627;-2.8815,-.0889,-1.3107;-3.6023,-.2165,-.1315;2.2243,-1.8304,-.148;1.3592,-3.478,-1.734;-.2199,-2.7036,-1.7612;1.1928,-1.8616,-2.4148;-.389,-3.088,.8077;.8994,-2.4698,1.852;1.2055,-3.826,.773;-1.0347,-.7499,2.0129;-.9348,-.1112,-2.2164;.19,2.0734,-.9895;-.073,1.8376,.7357;-3.4933,-.5543,1.9853;-3.3939,.102,-2.2443;-4.6805,-.1262,-.1424; 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 842 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 641 ENuc 1001.1549733347 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 6.553e-06 Time for diagonalization 0.068 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.145 sec Total time needed 0.215 sec 17 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 197.57679999999993 AuxInfo=1/0/N:6,7,14,12,13,9,10,11,4,5,8,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:28nClO1NCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s5;s1s8;s9;s10;s12s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s12;s13;s14;/rC:1.8347,3.1426,.3082;2.6057,.4249,-.2718;.5863,-.5889,-.095;1.1468,-1.9459,-.244;-.8322,-.4505,-.1017;.8465,-2.5223,-1.6195;.6791,-2.8754,.8644;1.3932,.4933,-.1519;-1.5542,-.5733,1.0803;-1.4992,-.2097,-1.2978;.6821,1.8356,-.0466;-2.9365,-.4582,1.0627;-2.8815,-.0889,-1.3107;-3.6023,-.2165,-.1315;2.2243,-1.8304,-.148;1.3592,-3.478,-1.734;-.2199,-2.7036,-1.7612;1.1928,-1.8616,-2.4148;-.389,-3.088,.8077;.8994,-2.4698,1.852;1.2055,-3.826,.773;-1.0347,-.7499,2.0129;-.9348,-.1112,-2.2164;.19,2.0734,-.9895;-.073,1.8376,.7357;-3.4933,-.5543,1.9853;-3.3939,.102,-2.2443;-4.6805,-.1262,-.1424; 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" 197.57679999999993 AuxInfo=1/0/N:6,7,14,12,13,9,10,11,4,5,8,1,3,2/E:(1,2)(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,14.1/rA:28nClO1NCC3CCC3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;;s3;s3;s4;s4;s2s3;s5;s5;s1s8;s9;s10;s12s13;s4;s6;s6;s6;s7;s7;s7;s9;s10;s11;s11;s12;s13;s14;/rC:1.8347,3.1426,.3082;2.6057,.4249,-.2718;.5863,-.5889,-.095;1.1468,-1.9459,-.244;-.8322,-.4505,-.1017;.8465,-2.5223,-1.6195;.6791,-2.8754,.8644;1.3932,.4933,-.1519;-1.5542,-.5733,1.0803;-1.4992,-.2097,-1.2978;.6821,1.8356,-.0466;-2.9365,-.4582,1.0627;-2.8815,-.0889,-1.3107;-3.6023,-.2165,-.1315;2.2243,-1.8304,-.148;1.3592,-3.478,-1.734;-.2199,-2.7036,-1.7612;1.1928,-1.8616,-2.4148;-.389,-3.088,.8077;.8994,-2.4698,1.852;1.2055,-3.826,.773;-1.0347,-.7499,2.0129;-.9348,-.1112,-2.2164;.19,2.0734,-.9895;-.073,1.8376,.7357;-3.4933,-.5543,1.9853;-3.3939,.102,-2.2443;-4.6805,-.1262,-.1424; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 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 1661 GEPOL Volume 1576.7361 GEPOL Surface-area 902.4483 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1017.86290089 1001.15497333 -2019.01787423 -3379.14272299 1360.12484876 -0.02921378 -2032.52207424 1014.65917335 2.00315744 55.999987345552 55.999987345552 111.999974691104 -76.255516743927 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2764.9406 -522.7131 -393.4875 -282.8723 -281.3311 -280.8970 -280.6560 -279.8667 -279.8614 -279.8210 -279.8105 -279.7988 -279.1347 -279.1235 -260.2092 -199.0471 -198.8042 -198.8040 -31.9688 -29.2837 -26.6141 -26.5528 -24.6697 -23.7029 -23.5278 -22.2434 -21.7552 -20.0971 -19.6991 -19.4348 -18.1280 -16.8158 -16.6014 -16.1541 -16.0000 -15.2484 -14.9126 -14.7575 -14.3303 -14.2525 -14.1466 -13.9701 -13.1283 -13.0968 -12.9227 -12.8795 -12.3075 -12.2093 -11.8246 -11.6088 -10.9024 -10.8427 -10.2689 -9.5745 -9.4688 -9.2953 1.3723 1.5743 2.4997 3.1115 3.3748 3.9906 4.1653 4.2602 4.4709 4.7835 5.1517 5.2609 5.4066 5.4535 5.8381 5.9486 6.1553 6.2629 6.4345 6.6290 6.7043 6.8371 6.9846 7.2571 7.5520 7.7795 8.0763 8.2104 8.2463 8.4327 8.7784 8.9388 9.0214 9.3959 9.4977 9.6222 9.8726 9.9521 10.0559 10.3435 10.4066 10.6237 10.9649 11.1960 11.3940 11.6909 11.9267 12.0100 12.1066 12.1696 12.4104 12.6084 12.7279 12.9279 13.0894 13.2215 13.3737 13.6344 13.8293 13.8669 13.9523 14.0213 14.1657 14.3384 14.4977 14.6023 14.8919 14.9635 15.0912 15.1455 15.2545 15.4647 15.5226 15.7194 15.8774 16.0347 16.1046 16.2053 16.3725 16.5468 16.7765 17.1223 17.3254 17.7495 18.0531 18.3026 18.3945 18.8224 19.1045 19.2107 19.6035 19.7845 20.1875 20.4073 20.6570 20.9496 21.3494 21.4557 21.6017 21.9021 22.0367 22.2498 22.4666 22.6491 22.8471 22.9825 23.3861 24.0685 24.2606 24.4336 24.7553 25.0316 25.3593 25.6596 25.8553 26.3616 26.6199 26.7206 27.1768 27.3092 27.4268 27.6126 28.0025 28.0817 28.3584 28.8129 28.9544 29.2521 29.3207 29.4840 29.8232 29.9758 30.0422 30.5119 30.5521 30.9962 31.1692 31.3481 31.5840 31.8573 32.2169 32.3587 32.7521 32.8381 32.9973 33.5081 33.6776 33.9099 34.0550 34.1948 34.4823 34.7252 34.9774 35.0458 35.3994 35.7463 35.8809 36.5723 36.6191 36.9363 37.2915 37.3436 37.5201 38.0993 38.4639 38.6151 38.8864 39.0981 39.2884 39.3630 39.5495 40.0681 40.3730 40.4188 40.7046 41.1116 41.2187 41.2322 41.6220 41.8072 42.0026 42.2044 42.4419 42.7431 43.0129 43.1741 43.4213 43.6343 43.8905 44.1772 44.1987 44.3518 44.7906 45.1437 45.2143 45.2974 45.5683 45.8737 46.1757 46.4885 46.7860 46.9234 47.3371 47.5725 47.9237 48.1401 48.2312 48.5886 48.7563 49.3286 49.8510 50.0695 50.5553 50.6850 50.7946 51.0495 51.5081 51.7914 51.9836 52.5055 52.9145 53.2773 53.6111 53.7965 54.4965 54.7946 54.9960 55.5524 55.6873 56.3608 56.5663 56.8196 57.0323 57.3259 58.0348 58.5309 58.7749 59.0297 59.5833 59.6905 59.8290 60.0527 60.4848 60.7563 60.8140 62.2350 62.6128 62.9510 63.4904 63.6301 63.8142 64.0293 64.3011 64.8758 65.0980 65.4275 65.7779 66.2752 66.3200 66.6885 66.7624 67.4862 67.7743 67.9802 68.2684 68.8488 69.6056 70.6328 70.9201 71.3414 71.9250 72.4545 72.5997 72.8831 73.0570 73.3964 73.8299 74.7674 75.0360 75.2875 75.7823 76.1717 76.5529 76.6546 76.9251 76.9406 77.3744 77.6714 77.9334 78.3053 78.4743 78.9855 79.0771 79.3979 79.6436 79.8822 79.8942 80.1638 80.5902 80.7482 81.2913 81.5362 81.7319 82.4069 82.5403 82.8821 83.3557 83.4950 83.8416 84.0196 84.2219 84.4862 84.7523 84.8978 85.2970 85.4990 85.5931 85.7099 85.7764 86.0365 86.5779 86.7330 86.7726 86.8356 87.0605 87.2683 87.5000 87.7532 87.9208 88.1412 88.4875 88.7153 88.7746 89.1331 89.2381 89.4665 89.5556 89.8644 90.1913 90.2827 90.9045 91.0765 91.3865 91.5298 91.7040 91.8527 92.2704 92.4718 92.8638 93.1680 93.3774 93.4657 93.7162 93.8350 94.0766 94.5898 94.8227 95.0184 95.4463 95.6272 95.8615 95.9184 96.5097 96.7695 97.1219 97.2061 97.5828 97.8733 98.0071 98.2885 98.3665 98.7189 98.8804 99.2772 99.5480 99.8273 100.3026 100.4317 100.8436 100.9838 101.2426 101.4533 101.8693 102.3332 102.5377 103.1382 103.4354 103.6169 104.1414 104.2126 104.7137 105.0376 105.2124 105.4778 105.6480 105.8103 106.1695 106.3232 106.7285 106.7563 107.0608 107.3421 107.6211 107.7447 108.0677 108.1504 108.2738 108.6239 109.0447 109.4648 109.7846 110.1209 110.2156 110.4196 110.7790 111.1388 111.4655 111.9228 112.1251 112.7751 112.9397 113.1049 113.2306 113.6352 113.9666 114.1041 114.5639 114.8742 115.0280 115.1566 115.4121 115.5440 116.2027 116.2869 116.3993 116.9855 117.3469 117.6511 117.8293 118.3326 118.4337 118.6355 118.8128 118.9533 119.1451 119.2934 119.3274 119.4843 119.6327 120.2598 120.5669 120.9204 121.2460 121.4176 121.7748 122.0190 122.4235 122.7426 123.2414 123.7681 124.4410 124.6240 124.8540 125.7744 126.1673 126.6178 127.2592 127.3668 128.1948 128.8036 129.2083 129.3507 129.6743 130.2135 130.5409 130.9671 131.0428 131.6826 131.9189 132.1438 132.2579 132.3291 132.9213 133.0258 133.1069 133.7227 134.0493 134.5292 134.8612 135.2389 135.7660 136.1010 136.7315 137.1112 137.5643 137.7715 138.4996 138.5765 139.1387 139.8532 140.5418 141.0509 142.1326 143.1110 143.3034 143.6315 144.0845 144.3194 144.9456 145.2321 145.4721 146.0305 146.1523 146.7546 147.6116 147.7599 148.0791 148.1551 148.7426 149.0228 149.3498 149.4562 149.8499 150.3287 150.6582 151.2125 151.7620 152.1338 152.2969 152.7544 153.1524 153.9217 154.2363 154.5793 155.3844 155.6789 156.2784 156.5538 157.1250 157.6709 158.2450 159.0045 159.5156 159.8007 160.1340 160.6221 161.5038 161.7505 164.8310 166.8760 169.5670 169.8580 171.2356 172.1294 173.3288 177.1538 177.3719 182.5841 186.3358 187.0606 188.7443 195.5917 196.4722 222.1969 222.8683 225.1354 225.6911 227.7873 296.0091 296.3499 311.1824 623.8720 630.9862 632.0612 634.5550 635.0762 635.3226 637.8172 641.8873 647.0151 649.9553 658.0181 696.2733 907.9929 1198.4169 -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 26 27 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H -0.159484 -0.532287 -0.050637 0.156607 0.097687 -0.305462 -0.313999 0.327895 -0.271313 -0.289647 -0.097692 -0.082217 -0.099137 -0.163127 0.070480 0.106283 0.092312 0.101837 0.096152 0.102378 0.105836 0.153915 0.161724 0.152469 0.154173 0.161087 0.161638 0.162529 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 Cl O N C C C C C C C C C C C H H H H H H H H H H H H H H 17.1595 8.5323 7.0506 5.8434 5.9023 6.3055 6.3140 5.6721 6.2713 6.2896 6.0977 6.0822 6.0991 6.1631 0.9295 0.8937 0.9077 0.8982 0.9038 0.8976 0.8942 0.8461 0.8383 0.8475 0.8458 0.8389 0.8384 0.8375 17.0000 8.0000 7.0000 6.0000 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 -0.1595 -0.5323 -0.0506 0.1566 0.0977 -0.3055 -0.3140 0.3279 -0.2713 -0.2896 -0.0977 -0.0822 -0.0991 -0.1631 0.0705 0.1063 0.0923 0.1018 0.0962 0.1024 0.1058 0.1539 0.1617 0.1525 0.1542 0.1611 0.1616 0.1625 1.1194 1.9753 3.0125 3.7652 3.5179 3.9257 3.9335 4.1291 4.0102 4.0209 3.9924 3.8376 3.8528 3.9180 1.0383 1.0065 0.9983 1.0051 0.9965 1.0057 1.0065 1.0066 0.9996 1.0023 1.0014 0.9898 0.9898 0.9890 1.1194 1.9753 3.0125 3.7652 3.5179 3.9257 3.9335 4.1291 4.0102 4.0209 3.9924 3.8376 3.8528 3.9180 1.0383 1.0065 0.9983 1.0051 0.9965 1.0057 1.0065 1.0066 0.9996 1.0023 1.0014 0.9898 0.9898 0.9890 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0507 1.8507 0.8848 0.7704 1.3049 0.9295 0.9300 0.9984 1.3593 1.3584 0.9920 0.9830 0.9958 0.9817 0.9999 0.9915 0.9560 1.4265 1.0010 1.4251 0.9951 0.9695 0.9673 1.3990 0.9803 1.4076 0.9795 0.9817 0 10 1 7 2 3 2 4 2 7 3 5 3 6 3 14 4 8 4 9 5 15 5 16 5 17 6 18 6 19 6 20 7 10 8 11 8 21 9 12 9 22 10 23 10 24 11 13 11 25 12 13 12 26 13 27 -0.013254782 -1017.876155675102 -9.40278 6.57427 -2.82851 -20.45576 19.09964 -1.35612 -2.51302 2.39100 -0.12201 3.13918 7.97916