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:4.9785,-1.1824,.1049;-1.9251,4.087,.9443;-3.0279,3.3283,-.7335;-1.6457,-.4682,.3214;-2.7769,.7212,-1.3206;2.6548,-2.3517,.0969;-2.266,3.1381,.23;-.9257,-1.3944,-.5517;-1.3256,-.5656,1.7457;-2.0824,.7213,-.1879;.5677,-1.2799,-.3956;-1.4911,-1.9733,2.2864;1.2405,-.0771,-.5972;1.3316,-2.3813,-.0475;-1.7756,1.9002,.5162;2.6124,-.0266,-.4451;-3.4598,-.4034,-1.92;3.2555,-1.205,-.0965;-1.1813,-1.1988,-1.5901;-1.2424,-2.4177,-.3486;-.3105,-.2095,1.9517;-2.009,.0893,2.2834;-1.3398,-1.9474,3.3653;-2.4929,-2.3597,2.0998;-.7676,-2.6787,1.8792;-3.0298,1.6409,-1.6557;.7042,.8218,-.8762;.8578,-3.3424,.118;-1.0748,1.8778,1.332;3.1613,.892,-.5939;-3.608,-1.2047,-1.2009;-2.9239,-.8009,-2.782;-4.4369,-.0672,-2.2598; 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 1448.6548058839 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 2.426e-05 Time for diagonalization 0.236 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.166 sec Total time needed 0.404 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:4.9785,-1.1824,.1049;-1.9251,4.087,.9443;-3.0279,3.3283,-.7334;-1.6457,-.4682,.3214;-2.7769,.7212,-1.3206;2.6548,-2.3517,.0969;-2.266,3.1381,.23;-.9257,-1.3944,-.5517;-1.3256,-.5656,1.7457;-2.0824,.7213,-.1879;.5677,-1.2799,-.3956;-1.4911,-1.9733,2.2864;1.2405,-.0771,-.5972;1.3316,-2.3813,-.0475;-1.7756,1.9002,.5162;2.6124,-.0266,-.4451;-3.4598,-.4034,-1.92;3.2555,-1.2051,-.0965;-1.1813,-1.1988,-1.5901;-1.2424,-2.4177,-.3486;-.3105,-.2095,1.9517;-2.009,.0893,2.2834;-1.3398,-1.9474,3.3653;-2.4929,-2.3597,2.0998;-.7676,-2.6787,1.8792;-3.0298,1.6409,-1.6557;.7042,.8218,-.8762;.8578,-3.3424,.118;-1.0748,1.8778,1.332;3.1613,.892,-.5939;-3.608,-1.2047,-1.2009;-2.9239,-.8009,-2.782;-4.4369,-.0672,-2.2598; 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:4.9785,-1.1824,.1049;-1.9251,4.087,.9443;-3.0279,3.3283,-.7335;-1.6457,-.4682,.3214;-2.7769,.7212,-1.3206;2.6548,-2.3517,.0969;-2.266,3.1381,.23;-.9257,-1.3944,-.5517;-1.3256,-.5656,1.7457;-2.0824,.7213,-.1879;.5677,-1.2799,-.3956;-1.4911,-1.9733,2.2864;1.2405,-.0771,-.5972;1.3316,-2.3813,-.0475;-1.7756,1.9002,.5162;2.6124,-.0266,-.4451;-3.4598,-.4034,-1.92;3.2555,-1.205,-.0965;-1.1813,-1.1988,-1.5901;-1.2424,-2.4177,-.3486;-.3105,-.2095,1.9517;-2.009,.0893,2.2834;-1.3398,-1.9474,3.3653;-2.4929,-2.3597,2.0998;-.7676,-2.6787,1.8792;-3.0298,1.6409,-1.6557;.7042,.8218,-.8762;.8578,-3.3424,.118;-1.0748,1.8778,1.332;3.1613,.892,-.5939;-3.608,-1.2047,-1.2009;-2.9239,-.8009,-2.782;-4.4369,-.0672,-2.2598; 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 1920 GEPOL Volume 1881.5155 GEPOL Surface-area 1059.2510 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1257.86015551 1448.65480588 -2706.51496139 -4595.82434515 1889.30938376 -0.05294580 -2511.73537201 1253.87521651 2.00317810 71.000127259039 71.000127259039 142.000254518078 -97.125327085432 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 -2765.3255 -523.5150 -523.3744 -398.5207 -393.4601 -393.4488 -392.8417 -282.7690 -282.3839 -280.8676 -280.7978 -280.4528 -280.3938 -280.3707 -280.2870 -280.2545 -280.2164 -279.2133 -260.6086 -199.4376 -199.2129 -199.1993 -36.2103 -31.1583 -30.5314 -29.8718 -28.4872 -26.7238 -25.8388 -25.5583 -24.2643 -23.9317 -22.9812 -22.0875 -20.7037 -20.5172 -20.2553 -19.4799 -18.5200 -17.6988 -17.4360 -17.2663 -17.0699 -16.8912 -16.5607 -16.0947 -15.9148 -15.5522 -15.0506 -14.8005 -14.6921 -14.3523 -14.1241 -13.9616 -13.5866 -13.2709 -13.1891 -12.8325 -12.6863 -12.2217 -11.9519 -11.9322 -11.4203 -11.2134 -10.9174 -10.5898 -10.3366 -10.2912 -9.4048 -9.1706 -8.5012 0.2509 0.9045 1.3460 3.0630 3.3477 3.5297 3.7975 3.9267 4.3892 4.5216 4.7473 4.8079 4.9092 5.1498 5.4338 5.4714 5.6628 5.9764 6.0373 6.1264 6.2334 6.3691 6.5859 6.7524 6.9850 7.1269 7.2560 7.4557 7.5737 7.7227 8.0507 8.0951 8.2557 8.5765 8.7285 8.9300 8.9950 9.1571 9.4708 9.5876 9.6714 9.7300 10.1110 10.1873 10.3996 10.4619 10.5310 10.7150 10.8032 10.9457 11.2299 11.3320 11.4006 11.5204 11.8283 11.9369 12.0552 12.1440 12.2464 12.3940 12.6103 12.8165 12.9399 13.0209 13.2118 13.2935 13.5960 13.6578 13.7227 13.7935 14.0517 14.1506 14.2176 14.2672 14.4376 14.6512 14.7737 14.7942 15.0062 15.1574 15.2189 15.3441 15.4260 15.6409 15.7374 15.9776 16.1940 16.2678 16.3250 16.3537 16.6447 16.7389 17.1159 17.1302 17.2386 17.3956 17.5279 17.6091 17.8362 17.8989 18.2547 18.3027 18.5900 18.6577 19.0375 19.1257 19.2618 19.6285 19.8485 19.9381 20.0546 20.2463 20.4299 20.5674 20.5968 20.7355 21.0275 21.3915 21.4912 21.7451 22.0141 22.2432 22.4000 22.5085 22.7059 22.7665 22.9485 23.3303 23.6167 23.8131 24.0685 24.4061 24.7384 24.9630 25.0955 25.4982 25.7269 25.9149 26.0960 26.4062 26.6825 26.8967 27.1236 27.1691 27.5268 27.7692 28.1798 28.2627 28.6496 28.8170 28.9631 29.1582 29.3433 29.7090 29.9791 30.1553 30.4637 30.6464 30.8806 30.9210 31.1677 31.2279 31.2854 31.5891 31.9266 32.1760 32.2633 32.6286 32.7618 32.8254 32.9293 33.2261 33.4349 33.9423 34.0076 34.4990 34.6714 34.7921 35.0814 35.2275 35.3913 35.6040 35.7099 36.1945 36.2289 36.7910 36.9004 36.9854 37.1762 37.4519 37.6251 37.7699 37.9891 38.1155 38.5034 38.8895 39.2329 39.3756 39.5484 39.8848 40.0561 40.3531 40.6460 40.8153 40.9383 41.3031 41.3635 41.5754 41.6474 41.7039 41.9713 42.3326 42.3997 42.4773 42.7077 42.8675 42.9893 43.0845 43.2819 43.3901 43.6696 43.7425 43.9563 44.1934 44.2941 44.5782 44.8918 45.3674 45.4750 45.6469 45.7586 45.9137 46.1405 46.3831 46.6478 47.0063 47.3188 47.5445 47.6264 47.8744 47.9649 48.2998 48.7613 49.0264 49.2840 49.5807 49.7772 49.8543 50.0635 50.4383 50.5739 50.6331 51.0681 51.1191 51.3179 51.6769 51.8888 51.9406 52.4340 52.5884 52.6744 53.0823 53.7500 53.9829 54.3031 54.3762 54.7803 55.0432 55.2611 55.5767 56.1660 56.2113 56.8205 57.0028 57.3924 57.5767 57.7026 58.2342 58.5638 58.7042 58.9708 59.3468 59.4128 59.8761 60.0188 60.0450 60.3083 60.3882 60.7379 61.0356 61.6277 61.7622 62.0762 62.4867 62.5266 62.8049 63.5149 63.7671 64.1057 64.2851 64.7640 64.9171 65.0851 65.2075 65.3726 65.9993 66.2671 66.5225 67.1481 67.4475 67.5155 68.0237 68.4089 68.7743 69.4970 69.9272 70.3272 70.4698 70.7553 71.3246 71.7763 72.1101 72.2452 72.3908 72.9106 73.2554 73.4759 73.8061 74.4104 74.6684 74.9113 75.2588 76.0167 76.2117 76.4126 76.8997 76.9757 77.1449 77.4317 77.4712 77.6987 77.9613 78.3184 78.6591 78.7407 78.9976 79.2841 79.3973 79.7579 79.9441 80.1763 80.2382 80.5779 80.6291 80.7957 81.1295 81.2067 81.6204 81.8695 82.0817 82.2486 82.4204 82.6342 82.7803 82.9655 83.3146 83.4451 83.6394 83.8699 84.1608 84.3439 84.5616 84.9557 85.1949 85.2831 85.4221 85.5928 85.6969 86.0224 86.0615 86.4321 86.6365 86.8339 86.8738 87.0751 87.4120 87.6966 87.9180 88.0772 88.3591 88.4635 88.6659 88.8193 89.1133 89.2084 89.4389 89.6757 90.0320 90.0698 90.3407 90.6997 90.8364 91.0431 91.1459 91.3460 91.6131 91.7989 92.1598 92.3988 92.6905 92.8238 93.0228 93.2290 93.3507 93.5928 93.7721 93.8829 94.3243 94.5583 94.7769 94.9619 95.2453 95.5430 95.7681 95.9839 96.0363 96.3782 96.4204 96.9119 96.9733 97.1989 97.5294 97.6165 97.7576 98.1234 98.2863 98.5838 99.0084 99.0627 99.2610 99.8124 100.2117 100.4396 100.6006 100.7786 100.9172 101.0963 101.5580 101.6840 101.9927 102.5219 102.5998 102.8185 102.9845 103.1318 103.5898 103.8592 104.2197 104.5274 104.8326 104.9288 105.2572 105.4357 105.6445 105.8089 106.2255 106.4092 106.5795 106.6892 107.2332 107.4770 107.6495 108.2002 108.3893 108.5419 109.0336 109.1080 109.3844 109.7431 109.8797 110.1373 110.4156 110.5311 110.8851 111.0166 111.3056 111.3788 111.6797 111.8554 112.0117 112.2565 112.4645 112.6588 112.7806 113.1499 113.3509 113.7773 113.9831 114.0667 114.3038 114.4003 114.8347 115.1174 115.2401 115.5914 115.6696 116.0030 116.1406 116.1675 116.5069 116.8173 116.9946 117.2397 117.5839 117.6700 118.0656 118.3241 118.6692 118.8970 119.2268 119.5368 120.0349 120.2361 120.5444 120.7025 120.9978 121.2084 121.4294 121.5874 122.1088 122.2434 122.3904 122.7433 123.0241 123.3102 123.3760 123.7985 123.9373 124.4688 124.9657 125.6373 125.9071 126.3877 126.7534 127.0697 127.8016 128.0125 128.1817 128.6008 129.1600 129.6248 129.7875 130.1123 130.5667 130.7583 130.9755 131.1243 131.5837 131.9573 132.1167 132.2574 132.6019 132.7365 133.0909 133.5512 133.8554 134.3064 134.4461 134.5177 135.2243 135.8578 136.3430 136.5007 136.6409 136.8822 136.9747 137.3860 137.6894 137.9958 138.2099 138.5068 138.8419 139.4336 139.5848 139.9527 140.1217 140.7566 140.9302 141.3184 141.4779 141.8000 142.1705 142.5002 142.7477 143.0889 143.1361 143.2862 143.7430 144.0959 144.2584 144.4440 144.8206 145.1260 145.4278 145.7714 146.0604 146.2427 146.5167 147.0133 147.3477 147.5878 147.6190 148.0339 148.3295 148.6477 149.2953 149.3908 149.6897 149.7567 150.0786 150.2145 150.5022 150.6403 151.1549 151.4594 151.6368 152.0386 152.2737 152.9796 153.4838 154.1135 154.2948 154.6051 154.7232 154.9763 155.3804 155.8382 155.9414 156.4999 156.9963 157.0662 157.5143 157.7303 158.2722 158.4280 158.6340 158.8405 159.1806 159.6987 160.0447 160.5986 161.4680 161.6701 161.9501 162.6683 163.4446 165.4140 166.0946 167.1961 167.6720 168.0759 169.5329 172.3299 173.2349 174.0182 174.9797 175.7474 176.6529 176.8876 177.9570 179.8152 183.6961 186.8738 188.3408 189.1068 189.5465 192.0075 198.2029 200.8386 204.1058 207.5579 210.0191 221.5267 222.7015 223.3327 226.5411 228.7632 294.7893 296.7130 312.0071 621.7113 629.0981 634.1991 634.9949 638.8902 639.8626 641.1901 642.6542 646.9015 647.9301 649.4733 707.9578 886.4466 888.5700 899.5334 907.8246 1201.4439 1204.6833 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 -0.091266 -0.542950 -0.529443 -0.122442 -0.178215 -0.333656 0.510010 -0.025669 -0.074729 0.235595 -0.014942 -0.275115 -0.161681 0.010737 -0.221203 -0.152394 -0.159779 0.191561 0.153344 0.127581 0.106463 0.118631 0.100269 0.092187 0.089857 0.197247 0.168513 0.136618 0.136858 0.150038 0.121670 0.111399 0.124904 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 17.0913 8.5430 8.5294 7.1224 7.1782 7.3337 6.4900 6.0257 6.0747 5.7644 6.0149 6.2751 6.1617 5.9893 6.2212 6.1524 6.1598 5.8084 0.8467 0.8724 0.8935 0.8814 0.8997 0.9078 0.9101 0.8028 0.8315 0.8634 0.8631 0.8500 0.8783 0.8886 0.8751 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 -0.0913 -0.5430 -0.5294 -0.1224 -0.1782 -0.3337 0.5100 -0.0257 -0.0747 0.2356 -0.0149 -0.2751 -0.1617 0.0107 -0.2212 -0.1524 -0.1598 0.1916 0.1533 0.1276 0.1065 0.1186 0.1003 0.0922 0.0899 0.1972 0.1685 0.1366 0.1369 0.1500 0.1217 0.1114 0.1249 1.2114 1.6671 1.7039 3.0998 3.2681 3.0515 4.0544 3.7809 3.8591 4.0520 3.5849 3.9431 3.9830 4.0534 3.8563 3.9572 3.8720 4.1293 0.9875 0.9913 0.9875 0.9911 1.0043 1.0062 1.0018 1.0342 0.9846 1.0084 1.0266 1.0042 1.0001 0.9855 0.9978 1.2114 1.6671 1.7039 3.0998 3.2681 3.0515 4.0544 3.7809 3.8591 4.0520 3.5849 3.9431 3.9830 4.0534 3.8563 3.9572 3.8720 4.1293 0.9875 0.9913 0.9875 0.9911 1.0043 1.0062 1.0018 1.0342 0.9846 1.0084 1.0266 1.0042 1.0001 0.9855 0.9978 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 1.1136 1.3501 0.1277 1.3692 0.1236 0.8692 0.9073 1.2590 1.3698 0.8818 0.9260 1.4649 1.4975 1.2961 0.8419 0.9913 1.0257 0.9457 0.9806 0.9803 1.2781 1.3337 1.4051 0.9933 0.9992 0.9855 1.4804 0.9782 0.9903 1.0061 1.3874 0.9666 0.9825 0.9768 0.9814 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 -0.016121334 -1257.876276839779 -25.07700 23.96674 -1.11025 -8.52798 4.76825 -3.75974 1.32800 -2.41011 -1.08211 4.06685 10.33711