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 28 29 30 31 32 33 34 Cl O O N C 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 H H 1 2 2 3 4 4 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 5 5 5 5 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-1.2893,3.0503,-.3935;3.6796,-1.1381,-.9743;1.5658,2.1453,.853;.5713,.1489,.4984;-.6119,-.6343,.3382;1.8533,-.5373,.3925;-1.2397,-.7176,-.9055;-1.0928,-1.3319,1.456;2.4113,-.5276,-1.0211;.5498,1.4663,.7837;-2.3718,-1.5273,-1.0134;-2.2205,-2.1271,1.3057;-.759,.0064,-2.1293;-.4217,-1.2033,2.79;-2.8553,-2.2283,.0751;-.7994,2.1059,1.0483;4.2656,-1.2537,-2.2505;1.71,-1.5667,.7223;2.5636,-.0741,1.0779;2.4844,.5011,-1.3988;1.7433,-1.0772,-1.6963;-2.8747,-1.602,-1.97;-2.6071,-2.6681,2.1604;-.0125,.7675,-1.9218;-.3228,-.6967,-2.841;-1.5931,.493,-2.6341;-.9931,-1.7213,3.5587;.5829,-1.6312,2.7842;-.3218,-.1604,3.0967;-3.7351,-2.8499,-.0296;-1.599,1.4071,1.2727;-.6933,2.8029,1.8766;4.4136,-.2766,-2.7241;3.6593,-1.8685,-2.9254;5.2387,-1.7293,-2.1322; 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 1033 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 790 ENuc 1396.7810902132 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 3.190e-06 Time for diagonalization 0.234 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.558 sec Total time needed 0.935 sec 17 8 8 7 6 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 1 1 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-1.2893,3.0503,-.3935;3.6796,-1.1381,-.9743;1.5658,2.1453,.853;.5713,.1489,.4984;-.6119,-.6343,.3382;1.8533,-.5373,.3925;-1.2397,-.7176,-.9055;-1.0928,-1.3319,1.456;2.4113,-.5276,-1.0211;.5498,1.4663,.7837;-2.3718,-1.5273,-1.0134;-2.2205,-2.1271,1.3057;-.759,.0064,-2.1293;-.4217,-1.2033,2.79;-2.8553,-2.2283,.0751;-.7994,2.1059,1.0483;4.2656,-1.2537,-2.2505;1.71,-1.5667,.7223;2.5636,-.0741,1.0779;2.4844,.5011,-1.3988;1.7433,-1.0772,-1.6963;-2.8747,-1.602,-1.97;-2.6071,-2.6681,2.1604;-.0125,.7675,-1.9218;-.3228,-.6967,-2.841;-1.5931,.493,-2.6341;-.9931,-1.7213,3.5587;.5829,-1.6312,2.7842;-.3218,-.1604,3.0967;-3.7351,-2.8499,-.0296;-1.599,1.4071,1.2727;-.6933,2.8029,1.8766;4.4136,-.2766,-2.7241;3.6593,-1.8685,-2.9254;5.2387,-1.7293,-2.1322; 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" 237.5975999999999 AuxInfo=1/0/N:13,14,17,15,11,12,6,9,16,7,8,10,5,1,4,3,2/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,16.1/rA:35nClOO1NC3CC3C3CC3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s2s6;s3s4;s7;s8;s7;s8;s11s12;s1s10;s2;s6;s6;s9;s9;s11;s12;s13;s13;s13;s14;s14;s14;s15;s16;s16;s17;s17;s17;/rC:-1.2893,3.0503,-.3935;3.6796,-1.1381,-.9743;1.5658,2.1453,.853;.5713,.1489,.4984;-.6119,-.6343,.3382;1.8533,-.5373,.3925;-1.2397,-.7176,-.9055;-1.0928,-1.3319,1.456;2.4113,-.5276,-1.0211;.5498,1.4663,.7837;-2.3718,-1.5273,-1.0134;-2.2205,-2.1271,1.3057;-.759,.0064,-2.1293;-.4217,-1.2033,2.79;-2.8553,-2.2283,.0751;-.7994,2.1059,1.0483;4.2656,-1.2537,-2.2505;1.71,-1.5667,.7223;2.5636,-.0741,1.0779;2.4844,.5011,-1.3988;1.7433,-1.0772,-1.6963;-2.8747,-1.602,-1.97;-2.6071,-2.6681,2.1604;-.0125,.7675,-1.9218;-.3228,-.6967,-2.841;-1.5931,.493,-2.6341;-.9931,-1.7213,3.5587;.5829,-1.6312,2.7842;-.3218,-.1604,3.0967;-3.7351,-2.8499,-.0296;-1.599,1.4071,1.2727;-.6933,2.8029,1.8766;4.4136,-.2766,-2.7241;3.6593,-1.8685,-2.9254;5.2387,-1.7293,-2.1322; 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 2062 GEPOL Volume 1862.1545 GEPOL Surface-area 1048.8328 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.5s) Overall time for CPCM initialization 1.5s -1171.71617046 1396.78109021 -2568.49726067 -4377.25574412 1808.75848345 -0.03371301 -2339.53319137 1167.81702091 2.00333884 68.000062493447 68.000062493447 136.000124986894 -90.707883523494 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1103 -523.6141 -522.8107 -393.6988 -282.9276 -281.3646 -280.7803 -280.7761 -280.5292 -280.4903 -280.1597 -280.1136 -279.7174 -279.5878 -279.5859 -279.3325 -279.2987 -260.3739 -199.2144 -198.9703 -198.9656 -32.0577 -31.5716 -29.3770 -26.6829 -26.6564 -24.6646 -24.2281 -23.7352 -22.4958 -22.1227 -21.5929 -21.2331 -19.9726 -19.8258 -18.7821 -17.9277 -17.1932 -16.7231 -16.3695 -15.9919 -15.6827 -15.6204 -15.1670 -15.0465 -14.6555 -14.3770 -14.3379 -13.9635 -13.8665 -13.8169 -13.6696 -13.5064 -13.4207 -12.6941 -12.6522 -12.3341 -12.2111 -11.9370 -11.8317 -11.5927 -11.2615 -10.8837 -10.2664 -9.8196 -9.6590 -9.1480 -8.9478 1.4219 1.6362 1.7561 3.1889 3.4567 3.8980 4.0126 4.2136 4.3137 4.5944 4.7533 4.9227 5.0268 5.1085 5.3766 5.4734 5.6238 5.7860 5.9061 6.0449 6.1711 6.3433 6.4920 6.6826 6.7153 6.8293 7.0556 7.1114 7.2954 7.4842 7.6847 7.7800 8.1116 8.1211 8.3749 8.4839 8.6577 8.7781 8.9149 9.2909 9.4283 9.6470 9.6646 9.7546 9.9876 10.0619 10.4471 10.5527 10.6753 10.7852 10.8468 11.0779 11.2825 11.4275 11.6111 11.7292 11.7573 11.8906 12.0638 12.2429 12.3494 12.4150 12.5580 12.8059 12.9309 12.9700 13.1372 13.2345 13.4569 13.5489 13.7000 13.8751 14.0039 14.1192 14.2558 14.3286 14.4713 14.5318 14.6981 14.8317 14.9413 15.0697 15.2465 15.2885 15.5094 15.5469 15.6266 15.6932 15.9765 16.3160 16.3949 16.4752 16.5145 16.7435 16.9457 17.1250 17.2154 17.2733 17.3799 17.7786 17.8394 18.0486 18.1921 18.3392 18.4430 18.9593 19.4762 19.5254 19.8624 19.9793 20.1932 20.2974 20.3555 20.8021 20.8683 21.1090 21.2073 21.2520 21.6500 21.9188 22.0212 22.1080 22.2962 22.6612 22.7600 22.8796 23.4116 23.5148 23.7072 24.1110 24.3351 24.5043 24.6898 24.7905 25.0279 25.2059 25.4920 25.7465 26.0284 26.0890 26.5356 26.8781 27.0345 27.3631 27.5724 27.6892 27.7489 27.9172 28.0987 28.1884 28.3077 28.6168 28.8063 28.9928 29.1291 29.1781 29.3908 29.6476 29.7573 29.8815 30.0956 30.2659 30.6599 30.7735 30.8978 31.0093 31.3623 31.4982 31.6487 31.8506 32.1467 32.2007 32.4206 32.6097 32.6975 32.9214 33.3185 33.3720 33.6419 33.9103 34.1271 34.3473 34.5804 34.6619 34.8729 35.1458 35.3180 35.4333 35.7168 35.9578 36.1892 36.4442 36.6461 36.8572 37.0835 37.2232 37.3841 37.7042 37.8670 37.9998 38.2986 38.5244 38.8642 38.9031 39.1083 39.3124 39.4673 39.6875 39.8476 40.2921 40.3752 40.5786 40.9403 41.0813 41.2949 41.4345 41.6179 41.9035 42.1556 42.2141 42.2610 42.4537 42.8188 42.8730 43.1095 43.1861 43.4131 43.5653 43.6638 43.9123 44.0909 44.3942 44.5312 44.6802 44.8551 45.0004 45.1386 45.2532 45.6598 45.7709 45.8920 46.1106 46.3901 46.7017 46.9876 47.4603 47.6018 47.9956 48.0543 48.3085 48.3939 48.8550 49.0140 49.3604 49.7261 49.9496 50.2412 50.6928 51.1273 51.1892 51.6003 51.6321 51.8707 52.2327 52.3549 52.7089 52.9642 53.2759 53.7063 53.9748 54.1260 54.2519 54.6810 54.7775 55.1374 55.5755 56.0137 56.1324 56.5702 56.8034 57.1221 57.3828 57.7404 57.8430 58.3532 58.6636 58.9552 59.2474 59.5757 60.0967 60.2424 60.3798 60.7739 60.9946 61.2006 61.5167 61.6933 62.1181 62.2263 62.4185 62.6696 63.1506 63.3014 63.8372 64.1911 64.2302 64.5079 64.7331 65.2753 65.4343 65.6095 65.8484 66.2314 66.6469 66.7528 67.1586 67.3823 68.1248 68.2439 69.1453 69.4396 69.9482 70.4058 70.8966 71.2033 71.3786 71.7152 71.9221 72.3570 72.4016 72.8874 73.1313 73.6716 73.9339 74.3026 74.4856 74.7529 74.9438 75.3460 75.4394 75.8232 76.3310 76.3785 76.5614 76.7508 77.2394 77.3701 77.4400 77.8166 78.0182 78.2862 78.6245 78.7672 79.0511 79.2003 79.4341 79.6188 79.6568 79.9813 80.1220 80.2762 80.6774 80.7534 80.8871 81.0570 81.3366 81.5696 81.9299 82.0367 82.1793 82.3334 82.3760 82.5917 82.8446 82.8693 83.4187 83.4973 83.7392 83.8832 83.9681 84.1714 84.4121 84.6123 84.8408 84.9341 85.2877 85.4356 85.7626 85.9828 86.0604 86.4889 86.6129 86.8216 86.9355 87.0638 87.3469 87.3976 87.6671 87.8622 87.9160 88.0953 88.4490 88.7537 88.8922 89.0469 89.3362 89.3948 89.4150 89.5949 89.8656 90.0720 90.4177 90.5838 90.7513 90.8497 91.4203 91.5180 91.8025 91.9680 92.2979 92.4644 92.6042 92.6784 92.9237 93.1777 93.3357 93.4898 93.7198 94.0062 94.2542 94.3986 94.6424 94.6953 95.0474 95.1979 95.5611 95.7272 96.1973 96.4685 96.5746 96.8260 96.9060 97.0678 97.2115 97.4410 97.7160 97.7583 98.0563 98.2330 98.3510 98.7892 99.0151 99.2153 99.2530 99.4539 99.7140 99.9209 100.0858 100.1667 100.4896 100.7387 101.0978 101.1644 101.3398 101.5892 101.6270 101.9022 102.0996 102.3377 102.3975 102.5741 102.7710 103.0916 103.3352 103.3996 103.6365 104.1046 104.3725 104.7411 104.9772 105.3970 105.7097 105.9354 106.0466 106.2179 106.3567 106.4971 106.6326 106.8791 107.1088 107.5056 107.7122 108.2045 108.2891 108.5550 108.8791 109.0333 109.0714 109.3164 109.6458 110.0032 110.1954 110.6523 110.6789 111.0360 111.2848 111.4501 111.8171 111.9428 112.1819 112.3950 112.5623 112.8317 113.0785 113.3898 113.4717 113.4859 113.7733 113.8715 114.0753 114.4136 114.6139 114.7949 115.0137 115.0486 115.3106 115.4434 115.6938 116.1329 116.3006 116.5136 116.7308 116.9055 117.0675 117.2987 117.5430 117.6578 117.8642 118.0747 118.2113 118.6581 118.7165 118.9285 119.1496 119.4210 119.6923 119.8757 120.1227 120.2670 120.6255 120.6567 121.0425 121.1308 121.4553 121.7034 121.8003 122.2127 122.5266 122.8403 123.3965 123.7793 124.3492 124.6454 124.8112 125.1663 125.2337 125.5812 126.1943 126.4323 126.5304 126.9728 127.1075 127.6988 127.8832 128.4319 128.8651 129.5914 129.8909 130.0714 130.2498 130.7702 131.0414 131.3902 131.6183 132.0386 132.1753 132.6528 132.8121 133.1971 133.5289 133.5575 133.8375 134.0369 134.6184 134.7948 135.3702 135.7441 136.0821 136.5672 136.8214 137.2818 137.6505 138.0153 138.3128 138.5401 138.8014 139.1814 139.4593 139.7381 140.4033 140.6543 141.3379 141.5905 141.6829 142.2530 142.7710 142.9842 143.3872 143.5996 144.3702 144.4988 144.8898 145.0209 145.3185 145.7973 146.0307 146.1172 146.5274 146.8724 146.9843 147.1920 147.4874 148.1217 148.3230 148.6417 148.7584 148.9259 149.1600 149.3950 149.7028 149.8959 150.2631 150.4328 150.9386 151.0027 151.4888 151.8861 152.1674 152.2073 152.9394 153.4374 154.0906 154.3127 154.4174 154.5316 155.2034 155.7987 156.3182 156.7409 156.8605 157.5240 157.7957 157.9425 158.1827 158.7515 158.8477 159.0363 159.2705 160.4962 160.6409 161.1902 162.2349 164.2486 165.4346 165.7396 166.8650 167.4925 168.6071 169.2241 169.4558 170.8790 173.8259 174.4029 176.1989 177.2119 177.6391 180.8747 182.3824 186.6241 187.3905 188.9288 190.0129 193.1337 195.6262 197.2465 202.0664 204.9288 222.9790 223.7885 225.7308 225.9355 227.8753 296.4080 297.7657 311.1450 621.4696 630.6478 633.3093 634.3368 636.1024 636.9135 638.6067 642.0180 643.1907 645.1111 648.6659 649.0216 658.0635 698.7451 906.4257 1199.1979 1206.7385 -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 32 33 34 Cl O O N C 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 H H -0.159488 -0.394561 -0.541803 -0.023119 0.096882 0.007999 -0.125389 -0.154772 0.006432 0.322199 -0.093750 -0.066527 -0.326899 -0.258420 -0.180352 -0.078927 -0.116315 0.109344 0.098992 0.090648 0.093968 0.140973 0.142457 0.085611 0.123276 0.117472 0.103426 0.107097 0.104627 0.159444 0.144025 0.157983 0.094378 0.094870 0.118219 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 Cl O O N C 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 H H 17.1595 8.3946 8.5418 7.0231 5.9031 5.9920 6.1254 6.1548 5.9936 5.6778 6.0937 6.0665 6.3269 6.2584 6.1804 6.0789 6.1163 0.8907 0.9010 0.9094 0.9060 0.8590 0.8575 0.9144 0.8767 0.8825 0.8966 0.8929 0.8954 0.8406 0.8560 0.8420 0.9056 0.9051 0.8818 17.0000 8.0000 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 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 1.0000 1.0000 -0.1595 -0.3946 -0.5418 -0.0231 0.0969 0.0080 -0.1254 -0.1548 0.0064 0.3222 -0.0937 -0.0665 -0.3269 -0.2584 -0.1804 -0.0789 -0.1163 0.1093 0.0990 0.0906 0.0940 0.1410 0.1425 0.0856 0.1233 0.1175 0.1034 0.1071 0.1046 0.1594 0.1440 0.1580 0.0944 0.0949 0.1182 1.1120 1.9255 1.9606 3.0109 3.6025 3.7219 3.7993 3.9135 3.9271 4.0993 3.8343 3.7946 3.9432 3.9527 3.9330 3.9749 3.9063 1.0092 1.0281 1.0022 0.9858 0.9984 1.0007 1.0125 0.9905 1.0001 1.0042 0.9951 0.9959 0.9895 1.0101 1.0030 0.9882 0.9893 0.9927 1.1120 1.9255 1.9606 3.0109 3.6025 3.7219 3.7993 3.9135 3.9271 4.0993 3.8343 3.7946 3.9432 3.9527 3.9330 3.9749 3.9063 1.0092 1.0281 1.0022 0.9858 0.9984 1.0007 1.0125 0.9905 1.0001 1.0042 0.9951 0.9959 0.9895 1.0101 1.0030 0.9882 0.9893 0.9927 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0038 0.9991 0.9424 1.8246 0.8880 0.8626 1.2591 1.3696 1.3692 0.9075 0.9874 0.9865 1.3878 0.9109 1.4145 0.9774 1.0010 0.9869 0.9700 1.4334 0.9894 1.3925 0.9822 1.0296 0.9802 0.9862 0.9939 0.9801 0.9907 0.9873 0.9885 0.9708 0.9808 0.9832 0.9813 0 15 1 8 1 16 2 9 3 4 3 5 3 9 4 6 4 7 5 8 5 17 5 18 6 10 6 12 7 11 7 13 8 19 8 20 9 15 10 14 10 21 11 14 11 22 12 23 12 24 12 25 13 26 13 27 13 28 14 29 15 30 15 31 16 32 16 33 16 34 -0.018682449 -1171.734852905331 8.10627 -9.50065 -1.39438 -16.02607 14.03016 -1.99591 -2.82934 2.68891 -0.14042 2.43879 6.19890