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:-4.802,1.2758,-.9686;1.4079,.0752,2.2665;2.2059,1.0538,.6225;-.4473,-1.3759,-1.7555;2.9744,-.0205,-.2663;.9212,1.3388,-.2695;1.4522,-2.4307,-1.1671;2.9967,2.223,1.0676;.0493,-1.4441,.4025;-1.8879,-.2517,1.2244;-1.1464,-.7615,.2814;.8545,-1.5397,1.5789;-1.4331,-.7303,-1.0735;.4774,-1.8105,-.85;-2.5561,-.1093,-1.5381;-3.351,.4513,-.5345;-2.9997,.3597,.8027;4.2111,-.5953,.1752;1.0347,1.9019,-1.5885;.2907,-1.9946,2.3918;1.7137,-2.171,1.3708;-2.8106,-.0543,-2.5874;-3.6336,.7926,1.565;4.073,-1.1626,1.0967;4.9672,.1728,.3325;4.5413,-1.2688,-.6103;1.6448,2.8047,-1.5793;.0265,2.1573,-1.902;1.4575,1.1799,-2.2849; 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 2046.0146201598 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 1.817e-05 Time for diagonalization 0.255 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.347 sec Total time needed 0.605 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:-4.802,1.2758,-.9686;1.4079,.0752,2.2665;2.2059,1.0538,.6225;-.4473,-1.3759,-1.7555;2.9744,-.0205,-.2663;.9212,1.3388,-.2695;1.4522,-2.4307,-1.1671;2.9967,2.223,1.0676;.0493,-1.4441,.4025;-1.8879,-.2517,1.2244;-1.1464,-.7615,.2814;.8545,-1.5397,1.5789;-1.4331,-.7303,-1.0735;.4774,-1.8105,-.85;-2.5561,-.1093,-1.5381;-3.351,.4513,-.5345;-2.9997,.3597,.8027;4.2111,-.5953,.1752;1.0347,1.9019,-1.5885;.2907,-1.9946,2.3918;1.7137,-2.171,1.3708;-2.8106,-.0543,-2.5874;-3.6336,.7926,1.565;4.073,-1.1626,1.0967;4.9672,.1728,.3325;4.5413,-1.2688,-.6103;1.6448,2.8047,-1.5793;.0265,2.1573,-1.902;1.4575,1.1799,-2.2849; 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" 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:-4.802,1.2758,-.9686;1.4079,.0752,2.2665;2.2059,1.0538,.6225;-.4473,-1.3759,-1.7555;2.9744,-.0205,-.2663;.9212,1.3388,-.2695;1.4522,-2.4307,-1.1671;2.9967,2.223,1.0676;.0493,-1.4441,.4025;-1.8879,-.2517,1.2244;-1.1464,-.7615,.2814;.8545,-1.5397,1.5789;-1.4331,-.7303,-1.0735;.4774,-1.8105,-.85;-2.5561,-.1093,-1.5381;-3.351,.4513,-.5345;-2.9997,.3597,.8027;4.2111,-.5953,.1752;1.0347,1.9019,-1.5885;.2907,-1.9946,2.3918;1.7137,-2.171,1.3708;-2.8106,-.0543,-2.5874;-3.6336,.7926,1.565;4.073,-1.1626,1.0967;4.9672,.1728,.3325;4.5413,-1.2688,-.6103;1.6448,2.8047,-1.5793;.0265,2.1573,-1.902;1.4575,1.1799,-2.2849; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O N C H 2.3800 2.4900 2.1200 1.5200 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 1695 GEPOL Volume 2024.2172 GEPOL Surface-area 1091.2843 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -2034.60345439 2046.01462016 -4080.61807455 -6869.40409773 2788.78602318 -0.04363318 -4063.75591018 2029.15245579 2.00268634 82.999939177190 82.999939177190 165.999878354380 -133.585123077038 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 -2765.5178 -2421.0493 -2103.1357 -525.8845 -524.6361 -524.6162 -523.5191 -522.8770 -394.6941 -393.1562 -284.6659 -282.2469 -282.1447 -282.1005 -281.8484 -281.1266 -281.0662 -281.0550 -280.8569 -260.7868 -219.6007 -199.6257 -199.3839 -199.3782 -184.3906 -163.9153 -163.8172 -163.6826 -134.1415 -134.1314 -134.0672 -35.1620 -33.0711 -32.2519 -31.7355 -30.8450 -30.0122 -29.5041 -27.4438 -25.5909 -25.2779 -23.8624 -23.2822 -22.3563 -22.1098 -21.4597 -20.8701 -19.9584 -18.7051 -18.4756 -17.9534 -17.5634 -17.1653 -16.8835 -16.3876 -16.0422 -15.8661 -15.5573 -15.4737 -15.2070 -15.0510 -14.9225 -14.7494 -14.7248 -14.3576 -14.1606 -14.0087 -13.3491 -13.1268 -12.8989 -12.5634 -12.3657 -11.9303 -11.7370 -11.5484 -11.4879 -11.3394 -11.2056 -10.9076 -10.7104 -10.3777 -9.8625 -8.7577 0.6642 1.3830 1.9018 2.7031 2.9137 3.0907 3.1529 3.6418 3.9709 4.2821 4.4375 4.5814 4.8272 4.8770 5.0881 5.1193 5.2221 5.4648 5.6714 5.9051 5.9688 6.1675 6.3006 6.4634 6.5945 6.8308 7.0226 7.0765 7.2953 7.5409 7.7329 7.8750 8.0067 8.1428 8.2429 8.3443 8.4764 8.5589 8.9230 9.1692 9.2499 9.3088 9.5095 9.6496 9.9121 10.1101 10.2862 10.4345 10.4735 10.6769 10.9002 11.0681 11.1463 11.1795 11.3274 11.5435 11.8424 11.8752 12.1371 12.3171 12.4208 12.5176 12.6560 12.7571 12.9933 13.0721 13.2047 13.3189 13.4798 13.4965 13.7614 13.8512 14.0114 14.1923 14.3381 14.5650 14.6744 14.6985 14.8470 15.0200 15.1672 15.1812 15.2887 15.5909 15.6373 15.7840 15.9698 16.1954 16.3769 16.7487 16.8086 16.9456 17.2703 17.4725 17.6115 17.6866 17.9954 18.0741 18.1608 18.2296 18.6539 18.8705 18.9655 19.1841 19.2403 19.6640 19.9229 20.0189 20.1087 20.1621 20.5798 20.8117 20.8509 21.1807 21.4667 21.5317 21.6997 21.8624 22.1809 22.4130 22.7403 22.8485 22.8703 23.2552 23.2999 23.5238 23.8640 24.0863 24.5088 24.6423 24.6619 24.8371 25.1080 25.4713 25.5252 25.9437 26.2151 26.3360 26.6646 26.8384 26.8861 27.2191 27.4158 27.5806 27.8052 28.0452 28.3749 28.5026 28.6938 28.8290 28.8816 29.1159 29.3111 29.5013 29.6205 29.8516 30.2561 30.3912 30.7328 31.1052 31.1802 31.4121 31.4462 31.6601 32.0179 32.2422 32.4246 32.6701 32.7426 33.1419 33.2050 33.3662 33.6150 33.8367 33.8747 34.3223 34.9772 35.1313 35.2824 35.5103 35.9537 36.3999 36.4974 36.6881 36.7569 36.9551 37.4823 37.7059 38.1376 38.3360 38.5699 38.7125 39.1024 39.2575 39.5102 39.5344 39.9408 39.9633 40.3096 40.5204 40.6877 40.8766 41.1758 41.4426 41.6330 41.7349 41.9028 42.0077 42.2256 42.6301 42.7077 42.9274 43.1071 43.2151 43.4889 43.8064 44.0309 44.0928 44.3687 44.6487 44.8150 44.9808 45.1657 45.2230 45.5213 45.8475 46.0766 46.2565 46.2865 46.4405 46.9423 47.0752 47.4623 47.5715 48.1323 48.1988 48.3546 48.6101 48.8126 49.1021 49.4368 49.6268 49.6894 49.9655 50.1908 50.3787 50.5489 50.7129 50.9680 51.2748 51.5227 52.1639 52.2330 52.4100 52.9518 53.0755 53.4117 53.5965 53.6987 54.0185 54.4170 54.6130 54.7661 54.9117 55.0006 55.1661 55.5405 55.6740 55.9777 56.4748 56.9089 57.0596 57.2464 57.3069 58.3062 58.5518 58.6715 58.7360 59.2075 59.2807 59.5526 59.7099 59.7894 60.2463 60.5233 60.8671 61.3734 61.4990 61.6921 61.7869 61.8661 62.1466 62.4182 62.7046 62.7915 63.2079 63.7304 63.8385 64.0318 64.4134 64.5581 64.6396 64.9380 65.5767 65.7836 65.9387 66.0890 66.4478 66.7780 67.0580 67.4486 68.1375 68.2574 69.1378 69.2597 69.3980 69.8032 70.0254 70.4474 70.7568 71.0024 71.8389 71.9245 72.3577 72.5472 72.9662 73.3494 73.4896 73.6762 74.3235 74.5002 74.7847 75.4521 75.7576 76.1870 76.7894 77.1166 77.4866 77.7453 77.9959 78.6646 78.8585 78.9534 79.1520 79.3473 79.5299 79.8597 80.1189 80.2176 80.3428 80.7280 80.8864 81.2122 81.3445 81.5223 81.7332 82.0507 82.2249 82.5274 82.6843 82.8635 83.0414 83.1939 83.5898 83.7709 83.8013 83.8806 84.2355 84.3788 84.6801 84.8151 84.8926 85.1999 85.5112 85.7205 85.7900 85.9293 86.2573 86.5154 86.6883 87.1901 87.2718 87.6627 87.9264 87.9891 88.1197 88.3763 88.7740 89.0840 89.1513 89.3162 89.4235 89.8952 90.1763 90.5889 90.9350 91.0865 91.4017 91.6212 91.8597 92.3307 92.4228 92.7994 92.9079 93.1193 93.2782 93.6238 93.8419 94.2768 94.2794 94.6795 94.8507 95.2204 95.5202 95.7825 95.8579 96.2833 96.5946 96.8299 97.0374 97.3540 97.5221 97.7468 97.8415 98.0882 98.2527 98.6842 99.0648 99.4073 99.7997 99.9211 100.1762 100.6164 100.6931 101.0373 101.3713 101.5663 101.8018 101.9738 102.1039 102.2694 102.4556 102.6266 102.9235 103.6515 104.2376 104.5720 104.9739 105.4041 105.6569 106.0992 106.4245 106.7899 106.8712 107.0542 107.2384 107.7381 107.9269 108.0962 108.5280 109.0488 109.7405 110.1581 110.5600 110.5987 111.5205 111.7997 112.1755 112.3938 112.6312 113.1964 113.3236 113.5760 113.7954 113.9752 114.2954 114.4221 114.8336 114.9604 115.1292 115.3893 115.7848 116.3054 116.6598 117.0920 117.4776 117.5826 117.8306 118.1955 118.3746 118.5694 119.0072 119.3855 119.9731 120.5188 121.0924 121.1681 122.0760 122.8037 123.3198 123.8255 124.2615 124.6969 124.9301 125.1212 125.7078 126.3727 126.5945 126.7188 127.0470 127.2671 129.7724 129.9121 131.5245 132.0909 132.5814 132.7795 132.9840 133.1810 133.8955 134.4093 134.7392 135.2927 136.1204 136.6215 136.8740 137.0267 137.0825 137.2769 137.7300 138.4180 138.5437 139.2096 139.4676 139.6909 139.7655 140.3650 140.6424 140.9982 141.2838 141.3951 141.9625 142.0841 142.6124 143.0731 143.2313 143.3108 143.5238 143.5742 143.6629 144.7489 144.9427 145.0802 145.5583 145.8314 145.8854 146.1199 146.5019 146.6281 146.8782 147.1837 147.3358 147.4767 147.5820 147.9854 148.0625 148.4201 149.1584 149.3623 149.9352 150.2174 151.1555 151.3045 151.6815 151.9764 152.3597 152.5301 153.3128 153.8332 154.0558 154.4464 154.8625 155.0364 155.3113 155.6185 155.8436 155.9484 156.1202 156.9501 158.0244 159.7694 160.0744 160.7022 161.6787 162.6358 163.0887 164.2236 164.2910 164.5416 165.5392 166.9447 167.5242 167.6671 168.4634 169.2959 170.5703 171.4438 172.3719 173.0225 173.6074 175.1730 175.7883 176.2623 176.9479 177.0338 179.0692 179.7620 179.9345 182.8539 183.6506 183.7491 184.5174 185.1462 186.3360 186.8841 187.6051 187.8389 188.0553 188.2316 188.4315 188.8267 190.1083 190.6623 191.1782 191.4383 192.6387 192.7864 194.5181 196.6375 197.6818 198.0294 199.9971 200.6429 201.9208 203.4672 206.7179 214.6249 221.4256 222.6646 223.3061 227.0764 229.2273 231.3209 237.5921 247.3158 255.8949 260.7506 294.7309 297.0797 312.3358 459.9210 527.3621 619.1488 629.0308 633.8066 636.7420 640.1090 642.8757 643.4170 644.7949 649.0162 711.7773 889.7511 903.7998 1194.4434 1198.9834 1201.7740 1202.3186 1208.7651 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 -0.078503 -0.157881 0.816262 -0.247711 -0.326744 -0.333108 -0.436397 -0.640959 -0.079443 -0.359464 0.191164 -0.036271 0.198005 0.421440 -0.167156 0.137021 -0.039305 -0.115864 -0.114376 0.166599 0.153967 0.157219 0.130284 0.114257 0.131118 0.130629 0.136648 0.122499 0.126070 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 17.0785 16.1579 14.1837 8.2477 8.3267 8.3331 8.4364 8.6410 7.0794 7.3595 5.8088 6.0363 5.8020 5.5786 6.1672 5.8630 6.0393 6.1159 6.1144 0.8334 0.8460 0.8428 0.8697 0.8857 0.8689 0.8694 0.8634 0.8775 0.8739 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 -0.0785 -0.1579 0.8163 -0.2477 -0.3267 -0.3331 -0.4364 -0.6410 -0.0794 -0.3595 0.1912 -0.0363 0.1980 0.4214 -0.1672 0.1370 -0.0393 -0.1159 -0.1144 0.1666 0.1540 0.1572 0.1303 0.1143 0.1311 0.1306 0.1366 0.1225 0.1261 1.2207 2.2555 5.5260 2.1950 2.0731 2.0770 2.0719 1.9863 3.2058 3.0719 4.0030 3.8881 3.8658 4.3195 4.0717 3.8042 4.1247 3.8377 3.8207 0.9953 1.0083 1.0057 1.0111 0.9875 0.9984 0.9896 0.9955 0.9875 0.9931 1.2207 2.2555 5.5260 2.1950 2.0731 2.0770 2.0719 1.9863 3.2058 3.0719 4.0030 3.8881 3.8658 4.3195 4.0717 3.8042 4.1247 3.8377 3.8207 0.9953 1.0083 1.0057 1.0111 0.9875 0.9984 0.9896 0.9955 0.9875 0.9931 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0408 1.1436 0.9517 1.1631 1.1895 1.9152 1.0292 1.1024 0.8554 0.8495 1.9798 1.0910 0.9362 1.1595 1.4761 1.4611 1.2807 0.9521 0.9786 1.4954 1.3441 0.9532 1.4195 0.9922 0.9745 0.9782 0.9755 0.9731 0.9752 0.9794 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 -0.017601079 -2034.621055472170 16.11360 -17.14136 -1.02776 -2.65640 1.38704 -1.26936 -1.57273 0.76169 -0.81104 1.82356 4.63511