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:4.5999,-.0166,.31;-1.4785,3.2463,1.8667;-1.6106,3.1897,-.2725;-1.9233,-.9558,.0211;-1.6394,.7837,-1.4674;2.2816,-.9449,1.0323;-1.5705,2.6083,.8204;-.9716,-1.8801,-.6045;-2.5786,-1.4214,1.2404;-1.7385,.3816,-.2031;.4553,-1.43,-.4402;-3.543,-2.5604,.9625;1.2275,-1.0166,-1.5185;1.0438,-1.3712,.8178;-1.6124,1.2397,.8941;2.5223,-.5721,-1.3122;-2.1534,.0866,-2.6229;2.9825,-.5593,-.0066;-1.1904,-2.0419,-1.6609;-1.105,-2.8489,-.1246;-1.8437,-1.7219,1.9941;-3.1441,-.5925,1.6613;-4.0333,-2.8531,1.8917;-4.3148,-2.2536,.2565;-3.0508,-3.4489,.5654;-1.4167,1.763,-1.583;.8236,-1.041,-2.5233;.4946,-1.6888,1.6977;-1.5119,.843,1.8898;3.1435,-.2469,-2.1345;-1.3783,-.4595,-3.1631;-2.5788,.8207,-3.3042;-2.9395,-.6106,-2.3404; 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 1478.0324838969 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 2.166e-05 Time for diagonalization 0.228 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.122 sec Total time needed 0.353 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:4.5999,-.0166,.31;-1.4785,3.2463,1.8667;-1.6106,3.1897,-.2725;-1.9233,-.9558,.0211;-1.6394,.7837,-1.4674;2.2816,-.9449,1.0323;-1.5705,2.6083,.8204;-.9716,-1.8801,-.6045;-2.5786,-1.4214,1.2404;-1.7385,.3816,-.2031;.4553,-1.43,-.4402;-3.543,-2.5604,.9625;1.2275,-1.0166,-1.5185;1.0438,-1.3712,.8178;-1.6124,1.2397,.8941;2.5224,-.5721,-1.3122;-2.1534,.0866,-2.6229;2.9825,-.5593,-.0066;-1.1904,-2.0419,-1.6609;-1.105,-2.8489,-.1246;-1.8437,-1.7219,1.9941;-3.1441,-.5925,1.6613;-4.0333,-2.8531,1.8917;-4.3148,-2.2536,.2565;-3.0508,-3.4489,.5654;-1.4167,1.763,-1.583;.8236,-1.041,-2.5233;.4946,-1.6888,1.6977;-1.5119,.843,1.8898;3.1435,-.2469,-2.1345;-1.3783,-.4595,-3.1631;-2.5788,.8207,-3.3042;-2.9395,-.6106,-2.3404; 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 "1-OCTANOL" 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:4.5999,-.0166,.31;-1.4785,3.2463,1.8667;-1.6106,3.1897,-.2725;-1.9233,-.9558,.0211;-1.6394,.7837,-1.4674;2.2816,-.9449,1.0323;-1.5705,2.6083,.8204;-.9716,-1.8801,-.6045;-2.5786,-1.4214,1.2404;-1.7385,.3816,-.2031;.4553,-1.43,-.4402;-3.543,-2.5604,.9625;1.2275,-1.0166,-1.5185;1.0438,-1.3712,.8178;-1.6124,1.2397,.8941;2.5223,-.5721,-1.3122;-2.1534,.0866,-2.6229;2.9825,-.5593,-.0066;-1.1904,-2.0419,-1.6609;-1.105,-2.8489,-.1246;-1.8437,-1.7219,1.9941;-3.1441,-.5925,1.6613;-4.0333,-2.8531,1.8917;-4.3148,-2.2536,.2565;-3.0508,-3.4489,.5654;-1.4167,1.763,-1.583;.8236,-1.041,-2.5233;.4946,-1.6888,1.6977;-1.5119,.843,1.8898;3.1435,-.2469,-2.1345;-1.3783,-.4595,-3.1631;-2.5788,.8207,-3.3042;-2.9395,-.6106,-2.3404; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1908 GEPOL Volume 1894.3910 GEPOL Surface-area 1066.8581 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1257.85822564 1478.03248390 -2735.89070954 -4655.37143412 1919.48072459 -0.04502969 -2511.73965832 1253.88143269 2.00317159 71.000152022658 71.000152022658 142.000304045316 -97.121140104867 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 -2765.3036 -523.4527 -523.3418 -398.4857 -393.4405 -393.3738 -392.8469 -282.6601 -282.3890 -280.9413 -280.8683 -280.5166 -280.4503 -280.4343 -280.3350 -280.2437 -280.1856 -279.2790 -260.5858 -199.4154 -199.1899 -199.1761 -36.2288 -31.1801 -30.5267 -29.8882 -28.4326 -26.7179 -25.8168 -25.5336 -24.3219 -23.8687 -22.9515 -22.1165 -20.8299 -20.4851 -20.2077 -19.5641 -18.5538 -17.6442 -17.4637 -17.2344 -17.0930 -16.7810 -16.3694 -16.2710 -15.9711 -15.3233 -15.1922 -14.8789 -14.6799 -14.4572 -14.1419 -13.9324 -13.8975 -13.5126 -13.0308 -12.8752 -12.5771 -12.1743 -12.1006 -11.8685 -11.3960 -11.0839 -10.8113 -10.6596 -10.2721 -10.2302 -9.5174 -9.1339 -8.4125 0.3415 0.9559 1.1659 3.0318 3.3217 3.4178 3.7282 3.9535 4.2932 4.3869 4.4986 4.8084 4.9835 5.0858 5.3045 5.4309 5.6600 5.8549 6.0170 6.1195 6.1791 6.3785 6.4241 6.6887 6.8052 7.0691 7.1646 7.4488 7.6791 7.8522 7.9878 8.1819 8.3241 8.4143 8.6077 8.8717 8.9571 9.1973 9.4817 9.6630 9.7710 9.9402 10.0186 10.0653 10.2300 10.3915 10.4677 10.6452 10.8421 10.9647 11.0663 11.2482 11.3921 11.7780 11.7967 11.9607 12.0167 12.1157 12.2969 12.4674 12.7045 12.7751 12.8805 13.0322 13.2076 13.3299 13.4419 13.6262 13.7596 13.8583 13.9480 14.1663 14.2709 14.3066 14.3900 14.5962 14.6748 14.7409 15.0039 15.1576 15.2397 15.3237 15.4564 15.5450 15.6792 15.8014 16.1589 16.3037 16.4389 16.4759 16.6555 16.8330 16.8816 17.0390 17.1555 17.3477 17.3793 17.5951 17.6960 17.9753 18.1314 18.2767 18.3595 18.7493 18.8838 19.1331 19.1861 19.2330 19.5395 19.7205 19.9226 19.9569 20.2463 20.4633 20.9269 21.1007 21.1152 21.3072 21.5210 21.9530 22.2188 22.3283 22.4476 22.5499 23.1075 23.1584 23.2748 23.3573 23.6734 23.9166 24.0096 24.2587 24.5212 25.0240 25.2582 25.5865 25.7084 25.8446 26.0823 26.4071 26.5304 26.7652 27.1158 27.4776 27.6389 27.8084 27.9936 28.3130 28.3194 28.8406 28.9049 29.0315 29.2291 29.3544 29.5293 29.7076 29.9166 30.1558 30.3525 30.7608 30.9765 31.2664 31.3784 31.7187 31.9666 32.2994 32.4730 32.7252 32.7810 33.0777 33.1916 33.4331 33.6324 33.8579 34.1255 34.3912 34.5494 34.7866 35.1349 35.2096 35.3939 35.6010 35.8685 36.0209 36.0943 36.5176 36.6086 36.7329 36.9478 37.2258 37.3215 37.6603 38.1096 38.4753 38.6936 38.8267 39.0180 39.2602 39.4573 39.5843 39.8372 40.2018 40.4685 40.6244 40.8599 41.1271 41.3518 41.5144 41.7729 41.9836 42.0155 42.1861 42.3279 42.4067 42.4733 42.7072 42.9644 43.2998 43.3369 43.4346 43.7706 43.9249 44.0101 44.2180 44.2935 44.6425 45.0053 45.1551 45.3267 45.4738 45.7268 45.9364 46.2535 46.4333 46.5583 46.6276 46.7487 46.9603 47.3078 47.6646 47.7145 48.3305 48.5748 48.9402 49.2202 49.5952 49.6816 49.8147 50.2644 50.6236 50.8067 50.8641 50.9448 51.0982 51.2517 51.7070 51.7761 52.0257 52.4546 52.6159 52.6925 53.0083 53.5611 53.8894 54.0197 54.2797 54.6739 54.9731 55.2684 55.5845 56.0015 56.3162 56.4962 56.8311 57.6319 57.9005 58.0773 58.1241 58.5233 58.7096 58.9448 59.1794 59.4328 59.6687 59.9214 59.9691 60.0783 60.4443 60.4872 61.0491 61.5011 61.7596 62.1916 62.4494 62.7044 63.2295 63.4161 63.5361 63.9226 64.1833 64.5492 64.6576 65.1861 65.3229 65.5673 66.0529 66.2740 66.5706 66.9611 67.4066 67.6674 68.1712 68.5244 68.7729 69.4433 70.2175 70.3852 70.5096 71.2857 71.6250 71.9509 72.1543 72.3739 72.6482 73.1071 73.1847 73.3591 73.9041 74.3454 74.7830 75.1080 75.2031 75.3238 75.6281 76.0585 76.3324 76.5747 76.7878 77.2679 77.4143 77.6585 77.8147 78.2095 78.3895 78.5744 78.7703 79.0707 79.1110 79.3694 79.6241 79.8901 80.0865 80.2555 80.7737 80.9979 81.2382 81.5369 81.7260 81.8101 81.9973 82.3817 82.4973 82.5310 82.8327 82.9014 83.2788 83.4768 83.5794 83.8682 83.9468 84.2306 84.3612 84.7625 85.0840 85.1728 85.3862 85.5029 85.6730 85.8797 86.1749 86.4379 86.5812 86.9564 86.9708 87.1650 87.4311 87.5410 87.7437 87.9637 88.3026 88.5554 88.7293 88.7933 89.0043 89.2128 89.4641 89.7607 89.8995 89.9734 90.1654 90.5923 90.8738 90.9408 91.1136 91.2750 91.5650 91.8239 91.9580 92.1704 92.4420 92.5088 92.8164 92.9441 93.1249 93.4301 93.5598 94.1601 94.2717 94.5117 94.6184 94.9110 95.2335 95.4051 95.5190 95.8372 96.0256 96.3433 96.5912 96.7800 96.8647 97.2334 97.5567 97.6849 97.9840 98.1395 98.2526 98.3823 98.8536 98.9028 99.0748 99.3644 99.5778 99.9476 100.2538 100.5356 100.6696 101.2512 101.5529 101.8159 101.9293 102.5058 102.5875 102.7383 103.1853 103.4967 103.6537 103.8429 104.1310 104.6063 104.6885 104.8241 105.0159 105.2625 105.5974 105.8991 106.2201 106.3169 106.6606 106.8502 107.0583 107.3932 107.5938 107.8424 108.2989 108.4592 108.5962 108.8983 109.0825 109.3631 109.5813 109.8714 110.2207 110.5306 110.7933 111.0271 111.3973 111.4398 111.6054 111.8039 112.0808 112.4316 112.5828 112.8129 112.9426 113.2165 113.5339 113.7174 113.7400 114.0091 114.2449 114.3158 114.5286 114.7833 114.9052 115.2337 115.4709 115.5952 115.8326 115.9602 116.2821 116.4598 116.9900 117.0930 117.1512 117.5854 117.8498 118.0932 118.3437 118.7082 119.0320 119.4545 119.5310 119.9004 120.1694 120.2180 120.7136 120.9684 121.2077 121.6270 121.6870 122.1676 122.4337 122.6622 123.1954 123.3090 123.3597 123.9358 124.2207 124.5929 124.7948 124.9707 125.5389 126.3535 126.5199 127.0071 127.4037 127.7241 128.1689 128.5192 128.6535 129.0412 129.9332 130.2035 130.3380 130.8526 130.9084 131.2597 131.5063 131.7014 131.9494 132.0952 132.2875 132.3417 133.1047 133.4967 133.7484 134.0784 134.3229 134.7365 135.0720 135.4498 136.1469 136.1964 136.4409 136.5211 136.6581 137.1592 137.5661 137.6718 138.2856 138.5070 138.9299 139.4973 139.8096 140.1982 140.4643 140.7316 141.0165 141.3570 141.6881 141.9325 142.1931 142.3393 142.4645 142.6293 142.9204 143.2166 143.3855 143.8369 144.2279 144.3852 144.8399 145.0333 145.2485 145.3274 145.5077 146.2042 146.2947 147.0698 147.2693 147.4571 147.7003 147.9882 148.3788 148.7631 148.8479 148.9967 149.1212 149.6841 150.0673 150.3991 150.5132 150.6929 151.2870 151.6033 151.8895 152.2524 152.6356 152.8273 153.2034 153.3241 153.3620 153.9285 154.0415 154.8760 155.1861 155.3759 155.7494 156.3183 156.8212 157.1491 157.3804 157.8278 158.0702 158.4769 158.6307 158.9658 159.4936 159.5767 159.7239 160.1069 161.3314 161.5114 162.3655 162.8073 163.5679 165.3465 166.0245 166.6240 167.4964 167.6024 169.6191 172.6079 173.4550 174.3881 174.8243 176.1041 176.8332 177.1796 178.0722 180.0738 183.2075 186.7863 188.4762 189.3923 189.8654 192.2787 198.3761 201.1479 204.7760 206.9534 209.7115 221.5598 222.6807 223.3667 226.5476 228.7903 294.8238 296.7423 311.9902 621.5546 628.6561 634.6728 635.3256 638.2488 640.6250 641.4527 641.9586 646.5591 646.7908 648.7841 707.8409 886.6596 889.0177 900.1502 907.2003 1201.7636 1204.9847 -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 -0.088107 -0.500799 -0.502863 -0.124988 -0.175872 -0.318998 0.500094 -0.039310 -0.042286 0.210103 0.040262 -0.271619 -0.161378 -0.038216 -0.221612 -0.152872 -0.152160 0.187424 0.130402 0.137993 0.100957 0.102677 0.096466 0.082594 0.086001 0.194315 0.155321 0.139268 0.136692 0.148918 0.097760 0.126227 0.117608 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 17.0881 8.5008 8.5029 7.1250 7.1759 7.3190 6.4999 6.0393 6.0423 5.7899 5.9597 6.2716 6.1614 6.0382 6.2216 6.1529 6.1522 5.8126 0.8696 0.8620 0.8990 0.8973 0.9035 0.9174 0.9140 0.8057 0.8447 0.8607 0.8633 0.8511 0.9022 0.8738 0.8824 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 -0.0881 -0.5008 -0.5029 -0.1250 -0.1759 -0.3190 0.5001 -0.0393 -0.0423 0.2101 0.0403 -0.2716 -0.1614 -0.0382 -0.2216 -0.1529 -0.1522 0.1874 0.1304 0.1380 0.1010 0.1027 0.0965 0.0826 0.0860 0.1943 0.1553 0.1393 0.1367 0.1489 0.0978 0.1262 0.1176 1.2137 1.7235 1.7376 3.0716 3.2639 3.0466 4.0885 3.8210 3.8522 4.0540 3.5467 3.9328 4.0063 4.0603 3.8723 3.9720 3.8784 4.1327 0.9896 0.9955 0.9949 0.9993 1.0058 1.0088 1.0061 1.0359 0.9983 1.0102 1.0250 1.0032 0.9851 0.9993 0.9993 1.2137 1.7235 1.7376 3.0716 3.2639 3.0466 4.0885 3.8210 3.8522 4.0540 3.5467 3.9328 4.0063 4.0603 3.8723 3.9720 3.8784 4.1327 0.9896 0.9955 0.9949 0.9993 1.0058 1.0088 1.0061 1.0359 0.9983 1.0102 1.0250 1.0032 0.9851 0.9993 0.9993 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1154 0.1097 1.3964 0.1227 1.4036 0.1126 0.8783 0.9050 1.2055 1.3508 0.8893 0.9300 1.4814 1.4770 1.2536 0.8655 1.0118 0.9959 0.9430 0.9843 0.9900 1.3275 1.3543 1.3617 0.9916 0.9958 0.9946 1.4650 0.9826 1.0002 1.0113 1.4055 0.9672 0.9733 0.9838 0.9839 0 17 1 2 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 -0.016687034 -1257.874912673019 -28.65457 26.98624 -1.66833 -15.12052 10.78404 -4.33648 -6.92310 4.08497 -2.83813 5.44457 13.83899