Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 1 2 3 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9436,.6349,.5306;1.7004,.6753,-2.0913;2.3143,1.2537,-.1982;-.4908,-1.8813,1.1913;1.0611,1.0975,.7834;3.2324,.047,.2629;1.5649,-2.6042,.6336;2.8924,2.6109,-.2717;.281,-1.3007,-.7991;-1.6341,-.0204,-1.5323;-.9788,-.7518,-.6759;1.2028,-1.078,-1.8675;-1.436,-1.1259,.5787;.5807,-1.985,.354;-2.6663,-.7307,1.0197;-3.3739,.0585,.1083;-2.8417,.3859,-1.1296;.0726,2.1329,.8402;3.6704,-.1041,1.6238;2.0809,-1.6991,-1.7123;.7506,-1.3551,-2.8194;-3.0602,-.9987,1.9907;-3.4054,.9965,-1.8233;-.749,1.7526,1.4416;-.3037,2.3871,-.1513;.4767,3.0274,1.3122;4.244,.7654,1.9467;4.3096,-.9828,1.6461;2.8295,-.2584,2.2982; 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 1047 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 166 Dim 762 ENuc 2047.5876485898 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 1.758e-05 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.335 sec Total time needed 0.768 sec 17 16 15 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9436,.6349,.5306;1.7004,.6753,-2.0913;2.3143,1.2537,-.1982;-.4908,-1.8813,1.1913;1.0611,1.0975,.7834;3.2324,.047,.2629;1.5649,-2.6042,.6336;2.8924,2.6109,-.2717;.281,-1.3007,-.7991;-1.6341,-.0204,-1.5323;-.9788,-.7518,-.6759;1.2028,-1.078,-1.8675;-1.436,-1.1259,.5787;.5807,-1.985,.354;-2.6663,-.7307,1.0197;-3.3739,.0585,.1083;-2.8417,.3859,-1.1296;.0726,2.1329,.8402;3.6704,-.1041,1.6238;2.0809,-1.6991,-1.7123;.7506,-1.3551,-2.8194;-3.0602,-.9987,1.9907;-3.4054,.9965,-1.8233;-.749,1.7526,1.4416;-.3037,2.3871,-.1513;.4767,3.0274,1.3122;4.244,.7654,1.9467;4.3096,-.9828,1.6461;2.8295,-.2584,2.2982; 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" 314.5984609999999 AuxInfo=1/0/N:18,19,15,17,12,16,13,11,14,1,10,9,7,8,5,6,4,3,2/E:(1,2)(15,16)/CRV:3.3,4.3,6.3,7.3,8.3,9.3,11.2,13.1,14.1,18.4/rA:29nClSP4OOOO1O1NN2C3CC3C3C3C3C3CCHHHHHHHHHH/rB:;s2;;s3;s3;;s3;;;s9s10;s2s9;s4s11;s4s7s9;s13;s1s15;s10s16;s5;s6;s12;s12;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9436,.6349,.5306;1.7004,.6753,-2.0913;2.3143,1.2537,-.1982;-.4908,-1.8813,1.1913;1.0611,1.0975,.7834;3.2324,.047,.2629;1.5649,-2.6042,.6336;2.8924,2.6109,-.2717;.281,-1.3007,-.7991;-1.6341,-.0204,-1.5323;-.9788,-.7518,-.6759;1.2028,-1.078,-1.8675;-1.436,-1.1259,.5787;.5807,-1.985,.354;-2.6663,-.7307,1.0197;-3.3739,.0585,.1083;-2.8417,.3859,-1.1296;.0726,2.1329,.8402;3.6704,-.1041,1.6238;2.0809,-1.6991,-1.7123;.7506,-1.3551,-2.8194;-3.0602,-.9987,1.9907;-3.4054,.9965,-1.8233;-.749,1.7526,1.4416;-.3037,2.3871,-.1513;.4767,3.0274,1.3122;4.244,.7654,1.9467;4.3096,-.9828,1.6461;2.8295,-.2584,2.2982; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 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 1694 GEPOL Volume 2062.5643 GEPOL Surface-area 1093.0952 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2034.60705923 2047.58764859 -4082.19470782 -6872.20712975 2790.01242193 -0.03434210 -4063.77934796 2029.17228873 2.00267832 83.000019288982 83.000019288982 166.000038577963 -133.587642586013 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5622 -2420.9957 -2103.0525 -525.9004 -524.6110 -524.5991 -523.4824 -522.7665 -394.6897 -393.1955 -284.6359 -282.2871 -282.1562 -282.1374 -281.9075 -281.1837 -281.0838 -281.0781 -280.9179 -260.8305 -219.5481 -199.6697 -199.4276 -199.4216 -184.3103 -163.8632 -163.7631 -163.6311 -134.0612 -134.0495 -133.9876 -35.2226 -33.0391 -32.2515 -31.7162 -30.8796 -29.9201 -29.5391 -27.4869 -25.6339 -25.2955 -23.8913 -23.2684 -22.3195 -22.1467 -21.5182 -20.8893 -20.0008 -18.7105 -18.5097 -17.9654 -17.5969 -17.1593 -16.9258 -16.3659 -16.0162 -15.8412 -15.5947 -15.4562 -15.1945 -15.0847 -14.9067 -14.7890 -14.7411 -14.3419 -14.1939 -14.0392 -13.2831 -13.1313 -12.9147 -12.5304 -12.4050 -11.8906 -11.7493 -11.5003 -11.3925 -11.3247 -11.0818 -10.9597 -10.7366 -10.4148 -9.8096 -8.7764 0.6073 1.3416 1.9778 2.7321 2.8609 3.1319 3.2969 3.5912 3.7920 4.2721 4.3898 4.6571 4.7607 4.7849 5.0353 5.1368 5.4434 5.5664 5.6904 5.7115 5.8881 6.1069 6.1882 6.4074 6.6178 6.7312 6.8566 7.1172 7.1263 7.3854 7.7384 7.8531 8.0099 8.1583 8.3989 8.5239 8.5675 8.8760 8.9899 9.0922 9.2843 9.3550 9.5045 9.5847 10.0912 10.2019 10.2132 10.3683 10.6301 10.7123 10.7879 11.0451 11.0845 11.2134 11.4024 11.4797 11.6981 11.7876 12.0733 12.2216 12.4064 12.5196 12.5844 12.7891 12.9702 13.1108 13.3032 13.3677 13.5700 13.6631 13.6804 13.8294 13.9175 14.1185 14.3525 14.5729 14.6435 14.7354 14.8960 15.1002 15.2806 15.4286 15.5414 15.6209 15.8123 15.8953 16.0768 16.3317 16.3984 16.7710 16.8589 17.0942 17.3177 17.3731 17.5508 17.8472 18.0248 18.1849 18.2246 18.4050 18.5521 18.6653 18.8884 19.1280 19.3652 19.5678 19.7806 19.8700 20.2686 20.7082 20.7503 20.9399 21.1811 21.4581 21.5670 21.5859 21.8048 22.0361 22.3151 22.6971 22.7533 22.9230 23.0237 23.2451 23.3564 23.3729 23.7200 24.0227 24.0791 24.6996 24.8487 25.0431 25.2372 25.5476 25.6961 25.9275 26.1138 26.3254 26.4205 26.6056 26.8062 27.0322 27.3841 27.5991 27.7719 27.9732 28.4284 28.4499 28.6367 28.8588 28.9207 29.0457 29.5407 29.6486 29.8181 29.9081 30.2985 30.5414 30.9067 31.0087 31.3183 31.5062 31.7127 31.9196 32.0234 32.1310 32.2874 32.5485 32.8349 33.1275 33.2115 33.2637 33.9324 34.0763 34.1323 34.8407 35.1194 35.1571 35.5369 35.7860 36.1584 36.3309 36.6859 36.7608 36.9426 37.1570 37.6163 37.6777 38.1806 38.3676 38.4530 38.7376 39.0380 39.3308 39.3639 39.5093 39.7352 40.1909 40.2751 40.5251 40.7167 41.0207 41.2275 41.4476 41.5351 41.7150 41.9575 42.1130 42.2270 42.5940 42.7545 42.9461 43.2630 43.5474 43.6240 43.7377 43.9533 44.2588 44.3807 44.4238 44.8943 44.9732 45.4543 45.5571 45.6902 45.8525 46.1829 46.3383 46.6026 47.1096 47.2252 47.4148 47.6713 47.6946 47.9115 48.2062 48.2959 48.6872 48.9276 49.0773 49.4564 49.7509 49.9413 50.1201 50.3176 50.5252 50.6507 50.9101 51.3016 51.4756 52.0144 52.3135 52.5753 52.8032 52.9905 53.0676 53.3475 53.7303 53.8412 54.0475 54.3303 54.5394 54.7420 55.0275 55.1418 55.3338 55.4855 55.7474 56.2330 56.3855 56.4908 57.0438 57.1246 57.8911 58.2433 58.4229 58.9247 58.9930 59.1202 59.2855 59.5006 59.6682 59.7504 60.2749 60.6590 60.9233 61.4008 61.4857 61.5915 61.8715 62.0789 62.2397 62.4734 62.6964 62.9939 63.5358 63.6979 63.8741 64.0615 64.3119 64.7583 65.2019 65.4291 65.6139 65.8959 66.0475 66.3334 66.4212 66.9113 67.2638 67.4629 68.0564 68.3218 68.7790 69.2038 69.5262 69.7584 70.1065 70.3792 70.8050 70.8808 71.7987 72.2241 72.4797 72.7002 72.9155 73.3632 74.0157 74.2733 74.4045 74.5577 74.9768 75.5138 75.7809 76.2483 76.8112 77.0945 77.5417 77.6626 77.9687 78.3038 78.7952 78.9649 79.1397 79.4288 79.6749 80.1524 80.2416 80.2938 80.4550 80.6804 80.9328 81.3193 81.3877 81.8129 82.0103 82.0504 82.2437 82.4644 82.8182 83.0440 83.2263 83.4127 83.6790 83.7268 83.8909 84.1371 84.2338 84.4624 84.5882 84.8970 85.0203 85.2847 85.5380 85.6147 85.9723 86.0550 86.5252 86.6623 86.8398 87.0681 87.4354 87.5535 87.7104 87.9286 88.3964 88.4560 88.9814 89.0422 89.2751 89.3399 89.7032 89.9946 90.3614 90.5389 90.6782 91.0829 91.2549 91.3286 91.7197 91.9311 92.1942 92.7856 93.0102 93.0836 93.5924 93.6780 93.8734 94.3213 94.4451 94.8290 94.9354 95.0519 95.5872 95.7249 96.0802 96.4986 96.5503 96.8355 97.0132 97.0578 97.4610 97.7211 97.8453 98.1720 98.4679 98.6688 99.0804 99.5842 99.7472 99.9743 100.2950 100.5721 100.7580 100.9449 101.3064 101.5010 101.5556 101.9607 102.4452 102.5726 102.8324 103.1263 103.5140 103.7658 104.1694 104.4583 104.9736 105.4470 105.6602 106.2842 106.5879 106.6548 106.9467 107.0167 107.3148 107.5423 107.7529 108.3292 108.6552 109.0366 109.7566 110.4279 110.6139 110.9191 111.2860 111.7048 112.3756 112.6001 112.9049 113.2979 113.6168 113.6984 113.9371 114.1335 114.2986 114.4811 114.6755 114.8539 115.0045 115.7598 116.0183 116.4302 116.8194 117.1876 117.4195 117.8250 117.9749 118.3231 118.6925 118.8391 119.0566 119.4304 119.9724 120.3725 121.0732 121.2273 122.1134 122.9011 123.1888 123.8302 124.3226 124.4463 124.9633 125.3568 125.7568 126.0190 126.6712 126.7587 127.0750 127.3469 129.7404 129.8598 131.4699 132.1025 132.5607 132.7703 132.9374 133.1198 133.9036 134.5028 134.7270 135.2522 135.8917 136.5409 136.9000 136.9408 137.1693 137.3256 137.5271 138.3614 138.4541 139.2278 139.5070 139.8319 139.9883 140.2699 140.3291 141.1621 141.2952 141.6854 141.9640 142.2647 142.5217 143.0802 143.3095 143.3447 143.4352 143.6117 143.8244 144.6983 144.9655 145.0094 145.7128 145.8924 146.0565 146.2957 146.4164 146.7501 146.8016 147.2114 147.4108 147.7228 147.7964 148.1900 148.3415 148.4892 148.9503 149.4555 150.0507 150.5030 151.1278 151.3622 151.9059 152.1151 152.6029 152.6859 153.4540 153.9965 154.2094 154.7068 155.0288 155.0780 155.4704 155.6767 155.8084 156.0253 156.1729 157.1265 158.1632 160.0868 160.3054 160.7167 161.8589 162.7480 163.2233 164.2638 164.6028 165.0251 165.6395 167.0107 167.5341 167.8344 168.4720 169.0955 170.8660 171.6497 172.5278 173.0602 173.9765 175.2425 175.6251 176.5095 176.9458 177.2796 179.3246 179.8874 180.0142 182.5529 183.9154 184.0978 184.3336 185.0261 186.1349 187.1173 187.6281 188.0888 188.1086 188.2749 188.6160 188.9526 190.0811 190.9908 191.4871 191.5485 192.4535 192.7305 194.6750 196.6270 197.4890 197.8713 200.2417 200.8871 202.2024 203.4144 206.7950 214.0378 221.3842 222.6276 223.3908 227.0175 229.2286 231.4733 237.9412 247.2306 255.8152 260.8682 294.7183 297.0257 312.2969 460.2279 527.5430 619.3795 629.3715 633.8930 636.8851 640.0735 642.7471 644.5824 645.0154 649.3885 711.8830 890.0937 904.1005 1194.3112 1199.4272 1201.1054 1202.8060 1208.4109 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H -0.075646 -0.156361 0.806078 -0.242757 -0.327126 -0.334983 -0.410263 -0.610248 -0.075151 -0.338998 0.144147 -0.039627 0.221006 0.406541 -0.179320 0.142220 -0.046437 -0.131361 -0.124269 0.150605 0.165206 0.154449 0.128246 0.127589 0.119557 0.140517 0.133587 0.131582 0.121218 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 Cl S P O O O O O N N C C C C C C C C C H H H H H H H H H H 17.0756 16.1564 14.1939 8.2428 8.3271 8.3350 8.4103 8.6102 7.0752 7.3390 5.8559 6.0396 5.7790 5.5935 6.1793 5.8578 6.0464 6.1314 6.1243 0.8494 0.8348 0.8456 0.8718 0.8724 0.8804 0.8595 0.8664 0.8684 0.8788 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 7.0000 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 -0.0756 -0.1564 0.8061 -0.2428 -0.3271 -0.3350 -0.4103 -0.6102 -0.0752 -0.3390 0.1441 -0.0396 0.2210 0.4065 -0.1793 0.1422 -0.0464 -0.1314 -0.1243 0.1506 0.1652 0.1544 0.1282 0.1276 0.1196 0.1405 0.1336 0.1316 0.1212 1.2235 2.2558 5.5367 2.2066 2.0426 2.0949 2.1082 2.0226 3.2065 3.0663 4.0257 3.8810 3.8749 4.3385 4.0745 3.7945 4.1108 3.8395 3.8288 1.0201 0.9927 1.0073 1.0120 0.9856 0.9923 1.0020 0.9943 0.9874 0.9924 1.2235 2.2558 5.5367 2.2066 2.0426 2.0949 2.1082 2.0226 3.2065 3.0663 4.0257 3.8810 3.8749 4.3385 4.0745 3.7945 4.1108 3.8395 3.8288 1.0201 0.9927 1.0073 1.0120 0.9856 0.9923 1.0020 0.9943 0.9874 0.9924 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 1.0448 1.1341 0.9584 1.1343 1.2126 1.9459 1.0518 1.0969 0.8494 0.8499 2.0125 1.0992 0.9319 1.1535 1.4836 1.4543 1.2807 0.9765 0.9543 1.4880 1.3466 0.9549 1.4094 0.9970 0.9743 0.9715 0.9822 0.9750 0.9748 0.9798 0 15 1 2 1 11 2 4 2 5 2 7 3 12 3 13 4 17 5 18 6 13 8 10 8 11 8 13 9 10 9 16 10 12 11 19 11 20 12 14 14 15 14 21 15 16 16 22 17 23 17 24 17 25 18 26 18 27 18 28 -0.018072626 -2034.625131859380 11.31697 -13.16450 -1.84753 0.99978 -1.89939 -0.89961 4.11355 -3.49414 0.61941 2.14624 5.45531