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 Cl O O N N N 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 H 1 2 2 3 3 3 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 5 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6791,-1.754,-.7191;-2.4651,4.0876,1.2271;-2.3156,3.549,-.8461;-1.6433,-.359,.4564;-2.0713,.9329,-1.4391;2.4815,-2.2763,.5706;-2.319,3.2216,.3549;-.6573,-.4279,1.5291;-2.0215,-1.6357,-.1475;-1.9474,.8347,-.1201;.7128,-.7112,.9761;-2.726,-2.5592,.8314;1.4322,.27,.2985;1.2902,-1.9654,1.0795;-2.1775,1.9275,.7428;2.6701,-.0332,-.2331;-1.3921,.1203,-2.4301;3.1305,-1.3308,-.0612;-.945,-1.2016,2.2392;-.6412,.5066,2.0844;-2.7021,-1.4413,-.9716;-1.1464,-2.1412,-.5662;-3.035,-3.4581,.2975;-2.0891,-2.8805,1.6551;-3.6199,-2.0937,1.2466;-2.3939,1.8386,-1.7528;1.0314,1.2711,.1899;.772,-2.7631,1.5999;-2.2736,1.7649,1.8024;3.2547,.708,-.7585;-1.0248,.783,-3.2102;-2.0539,-.6108,-2.8926;-.5372,-.3975,-2.0025; 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 1049 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 142 Dim 779 ENuc 1454.6269904502 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 2.331e-05 Time for diagonalization 0.232 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.120 sec Total time needed 0.355 sec 17 8 8 7 7 7 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 1 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6791,-1.754,-.7191;-2.4651,4.0876,1.2271;-2.3156,3.549,-.8461;-1.6433,-.359,.4564;-2.0713,.9329,-1.4391;2.4815,-2.2763,.5706;-2.319,3.2216,.3549;-.6573,-.4279,1.5291;-2.0215,-1.6357,-.1475;-1.9474,.8347,-.1201;.7128,-.7112,.9761;-2.726,-2.5592,.8314;1.4322,.27,.2985;1.2902,-1.9654,1.0795;-2.1775,1.9274,.7428;2.6701,-.0332,-.2331;-1.3921,.1203,-2.4301;3.1305,-1.3308,-.0612;-.945,-1.2016,2.2392;-.6412,.5066,2.0844;-2.7021,-1.4413,-.9716;-1.1464,-2.1412,-.5662;-3.035,-3.4581,.2975;-2.0891,-2.8805,1.6551;-3.6199,-2.0937,1.2466;-2.3939,1.8386,-1.7528;1.0314,1.2711,.1899;.772,-2.7631,1.5999;-2.2736,1.7649,1.8024;3.2547,.708,-.7585;-1.0248,.783,-3.2102;-2.0539,-.6108,-2.8926;-.5372,-.3975,-2.0025; 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" 255.59629999999987 AuxInfo=1/0/N:12,17,9,13,16,14,8,15,11,18,10,1,5,6,4,7,2,3/E:(17,18)/CRV:4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.2,17.1,18.1/rA:33nClO1O1NNN2NCCC3C3CC3C3C3C3CC3HHHHHHHHHHHHHHH/rB:;;;;;s2s3;s4;s4;s4s5;s8;s9;s11;s6s11;s7s10;s13;s5;s1s6s16;s8;s8;s9;s9;s12;s12;s12;s5;s13;s14;s15;s16;s17;s17;s17;/rC:4.6791,-1.754,-.7191;-2.4651,4.0876,1.2271;-2.3156,3.549,-.8461;-1.6433,-.359,.4564;-2.0713,.9329,-1.4391;2.4815,-2.2763,.5706;-2.319,3.2216,.3549;-.6573,-.4279,1.5291;-2.0215,-1.6357,-.1475;-1.9474,.8347,-.1201;.7128,-.7112,.9761;-2.726,-2.5592,.8314;1.4322,.27,.2985;1.2902,-1.9654,1.0795;-2.1775,1.9275,.7428;2.6701,-.0332,-.2331;-1.3921,.1203,-2.4301;3.1305,-1.3308,-.0612;-.945,-1.2016,2.2392;-.6412,.5066,2.0844;-2.7021,-1.4413,-.9716;-1.1464,-2.1412,-.5662;-3.035,-3.4581,.2975;-2.0891,-2.8805,1.6551;-3.6199,-2.0937,1.2466;-2.3939,1.8386,-1.7528;1.0314,1.2711,.1899;.772,-2.7631,1.5999;-2.2736,1.7649,1.8024;3.2547,.708,-.7585;-1.0248,.783,-3.2102;-2.0539,-.6108,-2.8926;-.5372,-.3975,-2.0025; 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 1911 GEPOL Volume 1889.4853 GEPOL Surface-area 1071.4090 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1257.85763271 1454.62699045 -2712.48462316 -4607.57550608 1895.09088292 -0.05536553 -2511.73191325 1253.87428053 2.00317684 71.000039083972 71.000039083972 142.000078167943 -97.123647133389 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 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 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 -2765.3289 -523.4268 -523.2953 -398.4463 -393.4914 -393.4559 -392.8471 -282.8117 -282.3978 -280.8775 -280.7512 -280.5004 -280.3903 -280.3678 -280.2529 -280.2261 -280.2138 -279.1956 -260.6122 -199.4412 -199.2165 -199.2029 -36.1108 -31.0585 -30.5300 -29.8705 -28.4915 -26.7212 -25.7583 -25.6367 -24.2542 -23.9982 -22.8628 -22.0683 -20.9613 -20.6611 -19.8866 -19.3722 -18.7161 -17.6280 -17.3941 -17.2035 -17.0576 -16.8806 -16.5356 -16.1617 -15.9354 -15.4642 -14.9284 -14.6962 -14.6814 -14.4357 -14.3110 -13.9194 -13.6120 -13.4118 -13.1444 -12.8132 -12.5702 -12.1494 -11.9723 -11.9094 -11.4226 -11.1627 -10.8612 -10.6290 -10.3226 -10.2463 -9.4602 -9.1868 -8.3892 0.3124 0.8838 1.3190 3.0780 3.2295 3.4894 3.7822 3.9719 4.2153 4.5018 4.7271 4.9615 5.1022 5.2978 5.3933 5.5539 5.6461 5.7941 5.9620 6.0083 6.1194 6.3022 6.5981 6.8379 7.0138 7.0587 7.4804 7.5730 7.6617 7.7834 7.8308 8.1021 8.3304 8.4504 8.6787 8.9126 8.9772 9.2015 9.2885 9.3951 9.7522 9.8045 10.0592 10.1523 10.3025 10.4312 10.5695 10.7098 10.7925 11.0132 11.1202 11.3796 11.4267 11.7075 11.9364 12.0052 12.0749 12.1310 12.3088 12.4061 12.5941 12.6760 12.7813 12.9086 13.0790 13.2418 13.4248 13.6563 13.6982 13.8332 13.9853 14.0958 14.2721 14.3025 14.4381 14.5929 14.7902 14.7988 14.9797 15.0184 15.1000 15.3163 15.5111 15.6011 15.7603 15.9412 16.0533 16.1598 16.3884 16.3932 16.6776 16.9226 16.9367 17.0465 17.1212 17.4662 17.6750 17.7552 17.8854 18.0578 18.2579 18.3511 18.5040 18.6301 18.8217 19.1678 19.2879 19.5895 19.6581 19.8093 19.9637 20.0669 20.2439 20.3311 20.5267 20.8616 20.9263 21.1865 21.3825 21.7356 21.9071 22.0466 22.2525 22.6951 22.7450 22.8537 23.2705 23.3073 23.5045 23.7556 23.9854 24.2230 24.4212 24.7150 24.9778 25.5067 25.7056 26.0788 26.3828 26.6726 26.8420 26.9961 27.3001 27.6715 27.7686 27.8985 28.0730 28.2405 28.6513 28.9731 29.1519 29.4096 29.5427 29.6379 29.7893 29.9716 30.2178 30.2513 30.7868 30.8532 30.9116 31.1728 31.3327 31.6490 31.8549 31.9965 32.1481 32.4168 32.5462 33.0431 33.3106 33.4238 33.5497 33.6614 34.0346 34.2450 34.3096 34.5524 34.8177 35.1073 35.2010 35.5192 35.6761 35.9462 36.1291 36.4153 36.7481 36.8928 37.1758 37.3719 37.5065 37.8834 38.1828 38.4454 38.6376 38.8773 39.0115 39.2995 39.3644 39.5771 39.6675 40.1432 40.4587 40.5439 40.8369 41.0395 41.1855 41.2386 41.5495 41.7161 41.9219 42.1943 42.2804 42.3538 42.6478 42.7781 43.0918 43.1937 43.3984 43.5396 43.5757 43.7329 43.8975 44.4247 44.5794 44.6723 44.9021 45.0605 45.4797 45.6452 45.9416 46.1392 46.2058 46.3294 46.6228 46.6477 46.8403 47.6362 47.7576 48.1499 48.3017 48.5284 48.5546 48.9357 49.1817 49.2868 49.6150 49.7611 50.0747 50.1820 50.5189 50.7774 50.9444 51.3177 51.4930 51.6139 52.0138 52.3446 52.4171 52.5033 52.5977 53.2541 53.4232 53.8021 54.0485 54.5200 54.7965 54.9949 55.4181 55.5753 55.9283 56.3676 56.6872 56.8848 57.1660 57.7598 57.8504 58.2144 58.5666 58.7857 58.8975 59.0711 59.3489 59.4033 59.7734 59.8905 59.9821 60.3431 60.5533 61.2540 61.7793 62.1010 62.2097 62.5716 62.7124 62.7532 63.3741 63.6070 64.2242 64.3327 64.6281 64.8510 65.0175 65.5011 65.6856 65.8811 66.3136 66.4912 66.8541 67.1080 67.7920 67.8634 68.4024 68.6700 68.8169 69.6174 70.3038 70.4514 71.0855 71.4465 71.6269 72.2517 72.3965 72.7773 73.0882 73.1967 73.7709 74.0154 74.0869 74.9353 75.0322 75.1511 75.3860 75.8897 76.1062 76.3268 76.8068 77.0838 77.2687 77.4379 77.8547 78.1221 78.1637 78.8725 78.9863 79.1034 79.1634 79.3849 79.5296 79.7326 79.8897 80.1580 80.5594 80.6671 80.8543 81.0680 81.2927 81.4875 81.6037 81.9594 82.2968 82.4455 82.5130 82.7557 83.0834 83.1747 83.3673 83.7765 83.8577 84.1863 84.4148 84.5446 84.7991 84.9631 85.2395 85.2944 85.3362 85.7263 85.9024 86.0911 86.2009 86.6075 86.7001 86.7698 87.0777 87.4107 87.8006 87.8927 88.2862 88.3317 88.4521 88.6410 88.7629 89.0229 89.2334 89.3916 89.7738 90.0400 90.1636 90.3158 90.5153 90.5986 90.9875 91.0330 91.2065 91.5986 91.7882 91.8744 91.8877 92.0125 92.7223 92.8255 92.9666 93.1605 93.4280 93.8147 93.8545 94.1010 94.3395 94.6861 94.8940 95.1249 95.4703 95.7498 95.8689 96.1982 96.4515 96.5828 96.7897 96.8839 97.0102 97.3978 97.7576 97.9505 98.1876 98.3524 98.5466 98.7838 99.1422 99.3094 99.7374 99.7588 99.9608 100.4726 100.5750 100.7069 101.0269 101.4869 101.7654 101.9397 102.3476 102.4634 102.7046 103.0960 103.5200 103.7045 103.9839 104.1057 104.2544 104.7793 105.0793 105.2634 105.5878 105.7545 105.7911 105.9306 106.3230 106.5434 106.9507 107.0290 107.4009 107.4792 107.9623 108.1742 108.2541 108.6492 108.8386 109.2202 109.4697 109.7595 109.9924 110.1165 110.3253 110.6994 110.8476 111.1183 111.2370 111.5716 111.6439 111.9248 112.0750 112.4252 112.8557 113.1818 113.2126 113.4796 113.6973 113.7607 113.9312 114.1592 114.3248 114.5750 114.8145 115.3667 115.3849 115.4620 115.8933 116.1862 116.4401 116.5479 116.6542 116.6840 117.2014 117.4753 117.9005 118.0824 118.2273 118.4116 118.7370 118.8605 119.2726 119.4498 119.8829 120.3482 120.6674 121.0117 121.1615 121.3342 121.7818 121.9950 122.0943 122.3799 122.7424 123.1074 123.2034 123.4318 123.6178 124.2874 124.3888 124.5650 125.2985 125.4103 126.5542 126.6690 126.9278 126.9547 127.6496 128.2713 128.3510 128.7189 129.5200 129.6828 130.0693 130.2935 130.5275 130.6917 131.0920 131.2503 131.6588 131.9947 132.1763 132.2701 132.6116 132.9803 133.7865 133.8865 134.2788 134.4495 135.1503 135.3551 135.6994 136.2581 136.2835 136.5102 136.7628 137.0206 137.2385 137.4770 137.7225 138.0019 138.3165 138.7052 138.8299 139.7188 139.9136 140.2608 140.6020 141.0314 141.3899 141.6197 141.7461 142.1254 142.4068 142.6192 142.8931 143.2630 143.4018 143.7062 144.0136 144.0676 144.4113 144.7754 145.0018 145.2072 145.7392 146.0762 146.1719 146.7640 146.9284 147.2320 147.6342 147.9978 148.1798 148.3263 148.6592 148.7293 149.3870 149.6875 149.8612 149.9382 150.0989 150.6988 150.8517 151.3294 151.4217 151.6554 151.8946 152.4476 152.6477 153.3306 153.4318 153.9025 154.2397 154.4722 154.7594 154.9920 155.4591 156.3179 156.5567 156.9103 157.3195 157.5191 157.6879 158.0898 158.1641 158.7996 159.1019 159.2767 159.5610 160.2557 160.7172 161.1416 161.6695 162.0328 163.3030 163.5312 165.0195 165.9741 166.6920 167.4929 167.9987 169.5095 172.0426 173.2819 174.0407 174.9707 175.6495 176.5939 176.9804 177.9932 179.7943 183.2209 186.2406 188.1733 189.1690 189.5828 191.8206 198.0679 200.6607 203.8920 207.0785 209.8807 221.5373 222.6778 223.3266 226.5417 228.7462 294.7753 296.7129 311.9561 621.5629 628.5486 634.2114 635.4647 638.6471 640.1209 640.8444 642.0398 646.8068 647.3617 649.0817 707.7741 885.6417 888.5219 899.2568 907.7493 1201.2256 1204.7527 -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 Cl O O N N N 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 H -0.090912 -0.550435 -0.538081 -0.076710 -0.172869 -0.331881 0.505896 -0.076717 -0.058390 0.226632 0.014447 -0.268843 -0.164879 0.006725 -0.246443 -0.148032 -0.137882 0.189160 0.134262 0.146010 0.113514 0.108798 0.097689 0.087930 0.088165 0.197158 0.167191 0.140019 0.136899 0.151761 0.126540 0.111620 0.111659 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 Cl O O N N N 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 H 17.0909 8.5504 8.5381 7.0767 7.1729 7.3319 6.4941 6.0767 6.0584 5.7734 5.9856 6.2688 6.1649 5.9933 6.2464 6.1480 6.1379 5.8108 0.8657 0.8540 0.8865 0.8912 0.9023 0.9121 0.9118 0.8028 0.8328 0.8600 0.8631 0.8482 0.8735 0.8884 0.8883 17.0000 8.0000 8.0000 7.0000 7.0000 7.0000 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 1.0000 -0.0909 -0.5504 -0.5381 -0.0767 -0.1729 -0.3319 0.5059 -0.0767 -0.0584 0.2266 0.0144 -0.2688 -0.1649 0.0067 -0.2464 -0.1480 -0.1379 0.1892 0.1343 0.1460 0.1135 0.1088 0.0977 0.0879 0.0882 0.1972 0.1672 0.1400 0.1369 0.1518 0.1265 0.1116 0.1117 1.2118 1.6564 1.6933 3.1299 3.2600 3.0426 4.0648 3.8837 3.8547 4.0485 3.5140 3.9453 3.9805 4.0353 3.8986 3.9490 3.8747 4.1335 0.9932 0.9922 0.9930 0.9847 1.0042 1.0035 1.0075 1.0343 0.9852 1.0078 1.0271 1.0024 0.9977 0.9875 0.9876 1.2118 1.6564 1.6933 3.1299 3.2600 3.0426 4.0648 3.8837 3.8547 4.0485 3.5140 3.9453 3.9805 4.0353 3.8986 3.9490 3.8747 4.1335 0.9932 0.9922 0.9930 0.9847 1.0042 1.0035 1.0075 1.0343 0.9852 1.0078 1.0271 1.0024 0.9977 0.9875 0.9876 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1153 1.3445 0.1332 1.3670 0.1181 0.8958 0.8854 1.2676 1.3744 0.8769 0.9286 1.4546 1.4987 1.3219 0.8257 1.0284 1.0103 0.9427 0.9890 0.9815 1.2685 1.3342 1.3876 0.9915 0.9937 0.9981 1.4775 0.9873 0.9934 0.9960 1.3859 0.9667 0.9813 0.9799 0.9844 0 17 1 6 1 14 2 6 2 14 3 7 3 8 3 9 4 9 4 16 4 25 5 13 5 17 6 14 7 10 7 18 7 19 8 11 8 20 8 21 9 14 10 12 10 13 11 22 11 23 11 24 12 15 12 26 13 27 14 28 15 17 15 29 16 30 16 31 16 32 -0.016555746 -1257.874188458098 -22.78617 22.50362 -0.28255 -7.24544 3.65852 -3.58692 -0.39975 -0.37939 -0.77914 3.68142 9.35743