Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 28 29 30 31 Cl S O N C 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 H H 1 2 3 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7051,-1.8177,-.6926;.5744,-1.1958,.3008;1.5079,1.0968,1.2365;2.8981,-.0018,-.1672;3.9406,.9992,.0062;3.1792,-1.1131,-1.0565;1.744,.1528,.517;3.8169,2.1558,-.9723;3.845,-2.29,-.3591;-.7902,-.5603,1.3182;-1.702,.3575,.5685;-2.6185,-.119,-.3661;-1.6607,1.7311,.7893;-3.4698,.7308,-1.0527;-2.505,2.5945,.1106;-3.4113,2.094,-.8111;3.9135,1.3688,1.03;4.902,.496,-.1193;2.2606,-1.4325,-1.5522;3.8224,-.7362,-1.855;2.8815,2.6916,-.8187;4.637,2.8613,-.8339;3.8467,1.8116,-2.0072;4.0659,-3.0818,-1.0754;4.7847,-1.9947,.1095;3.1976,-2.7056,.4122;-.3629,-.0634,2.1868;-1.3162,-1.4495,1.6659;-.9431,2.1204,1.4985;-4.172,.3264,-1.7686;-2.4525,3.6579,.3015;-4.0755,2.7598,-1.3457; 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 964 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 742 ENuc 1347.9891804620 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 8.020e-06 Time for diagonalization 0.203 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.116 sec Total time needed 0.321 sec 17 16 8 7 6 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 1 1 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7051,-1.8177,-.6926;.5744,-1.1958,.3008;1.5079,1.0968,1.2365;2.8981,-.0018,-.1672;3.9406,.9992,.0062;3.1792,-1.1131,-1.0565;1.744,.1528,.517;3.8169,2.1558,-.9723;3.845,-2.29,-.3591;-.7902,-.5603,1.3182;-1.702,.3575,.5685;-2.6185,-.119,-.3661;-1.6607,1.7311,.7893;-3.4698,.7308,-1.0527;-2.505,2.5945,.1106;-3.4113,2.094,-.8111;3.9135,1.3688,1.03;4.902,.496,-.1193;2.2606,-1.4325,-1.5522;3.8224,-.7362,-1.855;2.8815,2.6916,-.8187;4.637,2.8613,-.8339;3.8467,1.8116,-2.0072;4.0659,-3.0818,-1.0754;4.7847,-1.9947,.1095;3.1976,-2.7056,.4122;-.3629,-.0634,2.1868;-1.3162,-1.4495,1.6659;-.9431,2.1204,1.4985;-4.172,.3264,-1.7686;-2.4525,3.6579,.3015;-4.0755,2.7598,-1.3457; 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 4 241.65249999999986 AuxInfo=1/0/N:8,9,5,6,15,16,13,14,10,11,12,7,1,4,3,2/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,15.1/rA:32nClSO1NCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;s4;s4;s2s3s4;s5;s6;s2;s10;s1s11;s11;s12;s13;s14s15;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s13;s14;s15;s16;/rC:-2.7051,-1.8177,-.6926;.5744,-1.1958,.3008;1.5079,1.0968,1.2365;2.8981,-.0018,-.1672;3.9406,.9992,.0062;3.1792,-1.1131,-1.0565;1.744,.1528,.517;3.8169,2.1558,-.9723;3.845,-2.29,-.3591;-.7902,-.5603,1.3182;-1.702,.3575,.5685;-2.6185,-.119,-.3661;-1.6607,1.7311,.7893;-3.4698,.7308,-1.0527;-2.505,2.5945,.1106;-3.4113,2.094,-.8111;3.9135,1.3688,1.03;4.902,.496,-.1193;2.2606,-1.4325,-1.5522;3.8224,-.7362,-1.855;2.8815,2.6916,-.8187;4.637,2.8613,-.8339;3.8467,1.8116,-2.0072;4.0659,-3.0818,-1.0754;4.7847,-1.9947,.1095;3.1976,-2.7056,.4122;-.3629,-.0634,2.1868;-1.3162,-1.4495,1.6659;-.9431,2.1204,1.4985;-4.172,.3264,-1.7686;-2.4525,3.6579,.3015;-4.0755,2.7598,-1.3457; -1455.38281685 1347.98918046 -2803.37199732 -4674.75907915 1871.38708184 -2906.75377955 1451.37096269 2.00276418 68.000065854588 68.000065854588 136.000131709175 -99.509421762432 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1455 -2420.5380 -522.4850 -393.3553 -282.9476 -281.3841 -280.8573 -280.6521 -280.6032 -280.2721 -279.9671 -279.9087 -279.8109 -279.7938 -279.5632 -279.4348 -260.4195 -219.0737 -199.2525 -199.0214 -199.0111 -163.3939 -163.2852 -163.1608 -31.8274 -29.0421 -27.7107 -26.0095 -25.2849 -24.4420 -23.8754 -23.3653 -23.0242 -21.4898 -20.7643 -20.2658 -19.6291 -18.9242 -17.5326 -16.9412 -16.6519 -16.2479 -15.8352 -15.3722 -15.2744 -14.7821 -14.6423 -14.4636 -14.3563 -14.2326 -13.9838 -13.6012 -13.2515 -13.1979 -13.0672 -12.7124 -12.5411 -12.3735 -12.2736 -12.0935 -11.9151 -11.6439 -11.1130 -9.6310 -9.4369 -9.3838 -9.0334 -8.7991 1.3812 1.5796 2.7367 2.8963 3.0958 3.2219 3.7868 4.0272 4.1313 4.2971 4.4048 4.5618 4.6604 4.8116 5.0024 5.2365 5.2876 5.3892 5.4499 5.6712 5.8157 5.9567 5.9994 6.1482 6.3255 6.5820 6.6470 6.8852 7.1483 7.4721 7.5722 7.7151 7.9501 8.0076 8.1766 8.4297 8.5557 8.7218 8.8661 8.9285 9.2073 9.3253 9.4068 9.5520 9.6375 10.0788 10.1526 10.3443 10.4898 10.7082 10.8014 10.9203 11.0287 11.4208 11.5578 11.7839 11.7990 12.0439 12.0954 12.2454 12.3911 12.5619 12.7032 12.8954 13.1194 13.2305 13.3338 13.4009 13.4386 13.5652 13.6847 13.7335 13.9136 13.9965 14.1020 14.1499 14.3131 14.4120 14.4692 14.7311 14.9338 14.9549 15.1333 15.2462 15.4749 15.5784 15.6860 15.9665 16.0782 16.2349 16.3281 16.3883 16.6941 16.8352 17.0452 17.1347 17.3333 17.5982 17.6761 18.1300 18.2670 18.4004 18.6025 18.7554 18.9112 19.0627 19.5409 19.6547 19.8745 20.2239 20.3555 20.6997 20.7760 20.8231 21.1481 21.3593 21.6805 22.0161 22.1335 22.4081 22.5445 22.8754 23.0106 23.1474 23.2846 23.4539 23.7960 24.0370 24.3687 24.4900 24.6596 24.7906 25.2086 25.6629 25.7233 26.0442 26.1643 26.3107 26.4846 26.5574 26.7953 27.0718 27.2168 27.4724 27.7950 28.0006 28.0985 28.5127 28.5947 28.9265 29.1059 29.1724 29.3680 29.6918 29.9101 30.1287 30.2358 30.4951 30.8329 30.9287 31.0740 31.2730 31.3991 31.8902 32.0626 32.2225 32.3097 32.5475 32.7869 33.0341 33.1026 33.3427 33.3847 33.5348 33.7561 33.8523 34.2285 34.2948 34.6459 34.9045 35.0464 35.2157 35.5073 35.7012 35.9433 36.0587 36.3613 36.5555 36.7350 37.1931 37.5246 37.9060 37.9707 38.2767 38.5115 38.5820 38.9022 39.1051 39.3583 39.4935 39.6697 39.8650 40.1284 40.4500 40.6312 40.8279 40.8883 40.9500 41.3587 41.6013 41.9395 42.1188 42.3638 42.4512 42.6543 42.7907 43.0581 43.1473 43.3599 43.3758 43.5700 44.1008 44.1462 44.3074 44.5100 44.8210 44.9633 45.0045 45.1420 45.2900 45.4788 45.7918 45.9457 46.1873 46.2817 46.5456 46.7924 47.0247 47.4994 47.6595 47.8165 48.1534 48.4210 48.6733 48.9805 49.2469 49.4217 49.5294 49.7071 50.2080 50.5644 50.9194 51.3725 51.4525 51.4806 51.9895 52.2020 52.4489 52.5227 52.8830 53.0783 53.3737 53.7110 54.0403 54.2528 54.9266 55.2271 55.4027 55.7032 56.1761 56.3576 56.5476 57.1882 57.2657 57.4588 57.7898 57.9207 58.1167 58.3242 58.8145 59.0529 59.2488 59.5597 59.9833 60.3689 60.6713 60.8023 61.0927 61.4231 61.6157 62.2386 62.3352 62.9159 63.3939 63.6372 63.7658 63.9555 64.5445 64.6834 65.0201 65.5116 66.0185 66.3634 66.5906 66.8301 66.9209 67.1946 67.3573 67.8503 67.8719 68.6714 68.7713 70.1076 70.2733 70.8673 71.1038 71.1812 71.7005 71.7409 71.9886 72.2353 72.5820 73.0492 73.1615 73.3370 74.0308 74.3334 75.1782 75.4386 75.5248 75.6932 76.0247 76.4584 76.5180 76.6192 76.8676 77.2401 77.6847 78.4136 78.6344 78.8294 78.9803 79.1789 79.2295 79.3116 79.4621 79.7691 79.9609 80.4357 80.8440 80.9884 81.2221 81.4858 81.6387 81.8679 82.0001 82.0481 82.4288 82.8392 82.9651 83.1135 83.2713 83.5008 83.6050 84.1034 84.3997 84.4878 84.7785 85.0720 85.3482 85.3568 85.4153 85.7031 86.0357 86.1760 86.3853 86.5529 86.8718 87.0645 87.2841 87.6022 87.6347 87.8161 87.9407 88.1130 88.5662 88.6878 88.7809 88.9603 89.0316 89.1655 89.3103 89.5765 89.7895 89.8928 90.0849 90.1677 90.5608 90.6207 90.8777 91.0096 91.4928 91.8616 92.0034 92.3218 92.4826 92.6502 93.0712 93.4500 93.5819 93.7201 93.8847 94.1069 94.2556 94.3617 94.7880 95.2026 95.2331 95.3277 95.5485 95.8401 96.2818 96.8263 96.9110 97.1331 97.3309 97.5204 97.6242 97.7627 98.0852 98.2584 98.5108 98.7387 98.9978 99.1158 99.3123 99.5826 99.6192 99.9071 100.3548 100.7474 100.8932 101.1067 101.2417 101.7829 102.0239 102.1441 102.3010 102.7109 102.8077 103.0956 103.2656 103.6533 103.9562 104.0523 104.4916 104.5599 105.0860 105.2476 105.3897 105.5619 105.8273 106.0299 106.0864 106.3896 106.7461 106.9929 107.4272 107.4765 107.5945 107.7738 107.9576 108.1888 108.3929 108.6593 108.8125 108.9618 109.2094 109.3449 110.1179 110.3205 110.6246 111.0434 111.1586 111.6056 111.8117 112.2036 112.5106 112.5379 112.7124 112.9119 113.0667 113.2646 113.3526 113.8826 113.9590 114.1307 114.3754 114.7310 114.9414 115.0961 115.3200 115.6095 115.7996 116.2801 117.0067 117.1380 117.2822 117.4445 117.7197 117.8613 117.8785 118.3953 118.4050 118.7712 118.9693 119.1090 119.2849 119.4104 119.6967 120.0144 120.2813 120.3888 120.5013 120.7101 121.0353 121.1001 121.7812 122.1978 122.2888 122.6755 123.2794 123.7159 124.1450 124.4741 124.7626 125.9804 126.3737 126.6865 126.7244 126.9367 127.4071 127.7673 128.0054 128.8429 129.1337 129.4265 129.7563 129.8947 130.5797 130.6791 131.3229 131.4406 132.0230 132.4676 132.8713 133.1429 133.2806 134.1837 134.4036 134.5774 134.6573 135.2167 135.5729 135.7473 136.0741 136.7524 137.1067 137.4353 137.7235 138.3805 139.4265 139.7607 140.1100 140.9422 141.1971 141.9388 142.4515 142.9942 143.1000 143.3783 143.7796 144.0048 144.8240 145.3436 145.8046 146.3467 146.7295 146.9468 147.2268 147.3181 147.6349 147.8509 148.0744 148.1634 148.4553 148.6654 149.2767 149.3239 150.0128 150.2233 150.6032 151.1698 151.2467 151.4888 151.7284 152.1950 152.3944 152.5291 153.1532 153.5343 154.0551 154.7167 155.0873 155.3599 156.0535 156.1769 157.0238 157.4568 157.6071 157.8321 158.0877 158.5160 158.6919 159.2751 159.7087 162.0864 163.6340 163.8803 164.4796 166.9755 167.8062 168.5476 170.2477 177.6403 178.3875 180.8169 181.6344 183.5834 187.8958 188.9384 189.4387 190.7044 193.2380 195.6712 198.4069 200.9728 222.6580 224.0078 224.1766 227.7696 230.1261 248.1376 258.5150 263.0102 295.4704 299.0080 313.2215 543.6081 611.7143 628.4233 632.9527 634.6391 635.1996 636.4044 637.7638 640.6739 640.9885 646.0756 646.3003 655.5868 714.8628 903.0287 1199.3345 -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 28 29 30 31 Cl S O N C 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 H H -0.079522 -0.104727 -0.439124 -0.131090 -0.036830 -0.086482 0.313553 -0.233124 -0.214601 -0.128967 0.024134 0.001850 -0.104183 -0.124453 -0.125696 -0.131392 0.092250 0.080500 0.096238 0.088422 0.095645 0.083804 0.065753 0.084125 0.072501 0.082932 0.122410 0.142735 0.125476 0.116449 0.126237 0.125176 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 Cl S O N C 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 H H 17.0795 16.1047 8.4391 7.1311 6.0368 6.0865 5.6864 6.2331 6.2146 6.1290 5.9759 5.9982 6.1042 6.1245 6.1257 6.1314 0.9077 0.9195 0.9038 0.9116 0.9044 0.9162 0.9342 0.9159 0.9275 0.9171 0.8776 0.8573 0.8745 0.8836 0.8738 0.8748 17.0000 16.0000 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 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 1.0000 1.0000 -0.0795 -0.1047 -0.4391 -0.1311 -0.0368 -0.0865 0.3136 -0.2331 -0.2146 -0.1290 0.0241 0.0018 -0.1042 -0.1245 -0.1257 -0.1314 0.0923 0.0805 0.0962 0.0884 0.0956 0.0838 0.0658 0.0841 0.0725 0.0829 0.1224 0.1427 0.1255 0.1164 0.1262 0.1252 1.2531 2.3201 2.0582 3.1477 3.8887 3.9307 4.2518 3.9244 3.9060 3.8636 3.5603 4.0064 3.9324 4.0038 3.9723 3.9673 1.0194 0.9950 1.0151 0.9941 1.0107 1.0095 1.0075 1.0122 1.0066 1.0197 1.0369 1.0060 1.0222 1.0132 1.0004 0.9992 1.2531 2.3201 2.0582 3.1477 3.8887 3.9307 4.2518 3.9244 3.9060 3.8636 3.5603 4.0064 3.9324 4.0038 3.9723 3.9673 1.0194 0.9950 1.0151 0.9941 1.0107 1.0095 1.0075 1.0122 1.0066 1.0197 1.0369 1.0060 1.0222 1.0132 1.0004 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 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0772 1.1427 0.9417 1.8134 0.8751 0.9110 1.2857 0.9536 0.9837 0.9947 0.9553 0.9807 0.9897 0.9920 0.9942 0.9883 0.9937 0.9892 0.9848 0.8625 1.0055 0.9933 1.3292 1.3497 1.4335 1.4598 0.9619 1.4328 0.9691 1.4277 0.9777 0.9755 0 11 1 6 1 9 2 6 3 4 3 5 3 6 4 7 4 16 4 17 5 8 5 18 5 19 7 20 7 21 7 22 8 23 8 24 8 25 9 10 9 26 9 27 10 11 10 12 11 13 12 14 12 28 13 15 13 29 14 15 14 30 15 31 -0.014011101 -1455.396827954477 26.20467 -25.45456 0.75011 8.58923 -8.45104 0.13819 -2.05403 1.58325 -0.47078 0.89632 2.27826