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 29 30 31 32 33 34 35 Cl S S P O O O O N C 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 4 4 4 4 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9165,-1.9108,-.9161;-1.1289,.7324,2.159;-3.2454,-1.6615,1.3662;-1.988,-.4042,.6379;1.0828,1.3624,-1.9243;-.6861,-.9823,-.074;-2.5319,.5966,-.4841;-.6448,2.7572,-1.5504;.5213,1.7295,.1771;1.5908,.8473,.1962;-.2864,2.1172,1.2874;1.9228,.6327,-1.1291;.2087,2.0281,-1.122;2.2801,.2193,1.2095;2.9325,-.2025,-1.5305;3.3163,-.6345,.8383;3.6257,-.8342,-.5004;-.7335,-2.0357,-1.0619;-3.8759,1.1172,-.5022;.2909,-3.0783,-.6966;-4.0967,2.1944,.5303;.3232,2.5811,2.0622;-1.0226,2.8446,.9589;2.0418,.3691,2.2531;3.1715,-.3586,-2.5736;3.8797,-1.147,1.6058;-1.7328,-2.4736,-1.1057;-.5199,-1.5837,-2.0304;-4.0059,1.5097,-1.5089;-4.5804,.2941,-.3708;1.294,-2.653,-.6402;.0561,-3.5469,.2593;.3012,-3.8568,-1.4596;-5.09,2.6197,.3851;-4.0521,1.8061,1.5481;-3.3707,3.0016,.4301; 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 1202 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 190 Dim 905 ENuc 2522.6489125011 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 7.122e-06 Time for diagonalization 0.342 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.179 sec Total time needed 0.525 sec 17 16 16 15 8 8 8 8 7 6 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 1 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9165,-1.9108,-.9161;-1.1289,.7324,2.159;-3.2454,-1.6615,1.3662;-1.988,-.4042,.6379;1.0828,1.3624,-1.9243;-.6861,-.9823,-.074;-2.5319,.5966,-.4841;-.6448,2.7572,-1.5504;.5213,1.7295,.1771;1.5908,.8473,.1962;-.2864,2.1172,1.2874;1.9228,.6327,-1.1291;.2087,2.0281,-1.122;2.2801,.2193,1.2095;2.9325,-.2025,-1.5305;3.3163,-.6345,.8383;3.6257,-.8342,-.5004;-.7335,-2.0357,-1.0619;-3.8759,1.1172,-.5022;.2909,-3.0783,-.6966;-4.0967,2.1944,.5303;.3232,2.5811,2.0622;-1.0226,2.8446,.9589;2.0418,.3691,2.2531;3.1715,-.3586,-2.5736;3.8797,-1.147,1.6058;-1.7328,-2.4736,-1.1057;-.5199,-1.5837,-2.0304;-4.0059,1.5097,-1.5089;-4.5804,.2941,-.3708;1.294,-2.653,-.6402;.0561,-3.5469,.2593;.3012,-3.8568,-1.4596;-5.09,2.6197,.3851;-4.0521,1.8061,1.5481;-3.3707,3.0016,.4301; 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" 352.6894609999999 AuxInfo=1/0/N:20,21,18,19,16,14,15,11,17,10,12,13,1,9,8,6,7,5,4,3,2/E:(1,2)(3,4)(16,17)/CRV:5.3,6.3,7.3,9.3,10.3,11.3,12.3,15.1,19.4,20.1/rA:36nClSS1P4OOOO1NC3CC3C3C3C3C3C3CCCCHHHHHHHHHHHHHHH/rB:;;s2s3;;s4;s4;;;s9;s2s9;s5s10;s5s8s9;s10;s12;s14;s1s15s16;s6;s7;s18;s19;s11;s11;s14;s15;s16;s18;s18;s19;s19;s20;s20;s20;s21;s21;s21;/rC:4.9165,-1.9108,-.9161;-1.1289,.7324,2.159;-3.2454,-1.6615,1.3662;-1.988,-.4042,.6379;1.0828,1.3624,-1.9243;-.6861,-.9823,-.074;-2.5319,.5966,-.4841;-.6448,2.7572,-1.5504;.5213,1.7295,.1771;1.5908,.8473,.1962;-.2864,2.1172,1.2874;1.9228,.6327,-1.1291;.2087,2.0281,-1.122;2.2801,.2193,1.2095;2.9325,-.2025,-1.5305;3.3163,-.6345,.8383;3.6257,-.8342,-.5004;-.7335,-2.0357,-1.0619;-3.8759,1.1172,-.5022;.2909,-3.0783,-.6966;-4.0967,2.1944,.5303;.3232,2.5811,2.0622;-1.0226,2.8446,.9589;2.0418,.3691,2.2531;3.1715,-.3586,-2.5736;3.8797,-1.147,1.6058;-1.7328,-2.4736,-1.1057;-.5199,-1.5837,-2.0304;-4.0059,1.5097,-1.5089;-4.5804,.2941,-.3708;1.294,-2.653,-.6402;.0561,-3.5469,.2593;.3012,-3.8568,-1.4596;-5.09,2.6197,.3851;-4.0521,1.8061,1.5481;-3.3707,3.0016,.4301; 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 2054 GEPOL Volume 2494.7680 GEPOL Surface-area 1296.4405 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2420.15302466 2522.64891250 -4942.80193716 -8351.09702620 3408.29508904 -0.03354320 -4834.11487405 2413.96184939 2.00256474 94.999884483471 94.999884483471 189.999768966942 -154.009874529597 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.3488 -2420.9375 -2419.4680 -2103.1986 -525.7063 -524.4918 -524.4176 -523.3611 -394.5589 -284.4773 -282.0144 -281.8817 -281.6721 -281.3397 -281.2045 -281.1840 -280.3851 -280.3068 -280.1812 -279.2522 -279.2406 -260.6199 -219.4864 -218.0541 -199.4545 -199.2201 -199.2124 -184.4694 -163.8057 -163.7017 -163.5653 -162.3590 -162.2072 -162.2050 -134.2036 -134.1969 -134.1588 -34.9716 -32.7306 -32.0556 -31.5899 -30.2731 -27.8471 -26.3283 -25.3300 -24.4397 -24.2706 -23.7671 -23.4402 -23.1225 -21.9746 -20.9300 -20.7256 -20.2150 -20.1970 -19.6239 -18.1854 -17.8234 -17.7754 -17.3052 -17.0392 -16.3145 -16.0742 -16.0078 -15.6388 -15.5988 -15.3413 -15.2335 -14.9739 -14.7505 -14.5525 -14.3125 -14.2033 -13.9305 -13.5278 -13.5005 -13.1096 -13.0416 -12.9433 -12.8026 -12.7375 -12.2757 -12.2468 -11.7184 -11.6699 -11.4189 -11.3339 -11.3014 -11.0367 -10.8594 -9.9690 -9.5892 -9.3971 -9.2586 -8.4849 1.1665 1.5406 1.9575 2.2836 2.7291 2.9393 3.1098 3.2480 3.6672 3.6993 4.1259 4.1722 4.3153 4.5848 4.6219 4.7916 4.9946 5.1239 5.2133 5.3961 5.5100 5.6493 5.6976 5.7418 5.8233 6.0623 6.0782 6.2315 6.4805 6.5447 6.6953 6.8924 7.0681 7.1898 7.2290 7.4301 7.4718 7.6023 7.8391 7.9832 8.0977 8.2970 8.4291 8.4822 8.4926 8.7050 8.7621 8.9819 9.0718 9.2317 9.2878 9.3906 9.5679 9.8859 10.0343 10.1032 10.2161 10.2848 10.5271 10.6839 10.8037 10.9051 11.1641 11.2509 11.3447 11.6051 11.6389 11.8866 11.9409 12.1264 12.1941 12.4923 12.5540 12.6836 12.7695 12.9768 13.0461 13.0857 13.1352 13.2652 13.4120 13.5294 13.5965 13.7287 13.8054 13.8872 14.0441 14.0598 14.1600 14.3055 14.4141 14.5075 14.6386 14.7907 14.9207 14.9446 15.1287 15.2236 15.2934 15.3954 15.5738 15.6754 15.7320 15.8885 15.9437 16.2682 16.3432 16.4395 16.7177 16.7951 16.9332 16.9992 17.3282 17.4003 17.6865 17.7735 17.9939 18.2121 18.3223 18.4101 18.6307 18.6794 18.8653 19.1680 19.2854 19.4846 19.6690 19.7401 19.9212 19.9335 20.2288 20.4961 20.5236 20.6725 20.7471 21.0380 21.1883 21.3407 21.4613 21.6612 21.7242 21.8315 22.1778 22.2859 22.4145 22.7084 23.0185 23.2080 23.4769 23.5640 23.7195 23.9277 24.0941 24.2541 24.3548 24.5058 24.7355 24.9790 25.0957 25.2374 25.5279 25.6327 26.0135 26.0703 26.3101 26.4823 26.7611 26.8458 26.9139 27.0748 27.2594 27.4750 27.6329 27.9370 28.2101 28.3272 28.4613 28.6979 28.7474 29.0595 29.2253 29.3314 29.4851 29.5951 29.8496 29.9882 30.2610 30.4101 30.4942 30.5954 30.8897 31.1671 31.2858 31.3800 31.4594 31.8511 31.9988 32.1919 32.2261 32.6809 32.7739 32.8939 33.2219 33.3376 33.5723 33.6848 33.9420 34.0815 34.3734 34.4735 34.5901 34.9494 35.0609 35.1734 35.3270 35.7624 35.9251 36.0174 36.2540 36.5090 36.6378 36.7102 36.9004 36.9957 37.2055 37.4347 37.5299 37.8150 38.1220 38.1780 38.2917 38.4337 38.8096 38.9562 39.1074 39.3041 39.6392 39.7445 40.1030 40.2513 40.7348 40.7959 40.8534 41.1679 41.2727 41.4295 41.5614 41.7127 41.8224 41.9114 42.0827 42.4160 42.5459 42.6141 42.7181 42.8839 42.9094 43.0228 43.3555 43.5720 43.7843 43.9999 44.1236 44.1883 44.4240 44.4524 44.7586 44.8159 44.9582 45.1355 45.1657 45.2550 45.4191 45.6960 45.8287 46.0965 46.1961 46.2546 46.5234 46.6640 46.7117 46.7730 47.0386 47.1220 47.2990 47.4795 47.6559 47.9435 48.2606 48.3524 48.4446 48.6851 48.7713 48.9940 49.0868 49.4237 49.5982 49.8158 49.9630 50.1822 50.4477 50.6657 50.9645 51.0446 51.3798 51.6466 51.6942 51.7690 51.8964 52.0813 52.8959 52.9822 53.3340 53.5197 53.6914 54.0143 54.1331 54.5077 54.7185 54.8018 55.0392 55.0607 55.2270 55.5513 55.6687 55.8547 55.9559 56.3820 56.5113 56.8521 57.0363 57.0913 57.1853 57.4026 57.5715 57.7086 57.9555 58.3290 58.6562 58.9043 59.2499 59.4797 59.7264 59.8311 59.8875 60.1660 60.2711 60.6686 60.9772 61.0152 61.2487 61.4637 61.8434 62.0884 62.2398 62.6488 62.9337 62.9961 63.1927 63.3673 63.8182 64.0740 64.1774 64.8115 64.8995 65.1450 65.2239 65.4357 65.7771 65.8206 66.1492 66.2622 66.6139 66.6916 67.0794 67.2349 67.3887 67.8192 68.2865 68.2895 68.3584 68.9921 69.3433 69.8066 70.2324 70.5192 70.7343 70.9497 71.3145 71.8555 72.0609 72.3649 72.6251 72.8131 73.0019 73.4009 73.6052 73.7687 74.2776 74.4767 74.6025 74.9590 75.5380 75.8349 76.1644 76.2897 76.4323 76.7137 77.1742 77.4253 77.5271 77.6097 78.2897 78.4117 78.8208 79.0265 79.0501 79.4442 79.5737 79.7308 79.9113 80.0328 80.3825 80.5862 80.7166 80.9016 80.9740 81.0961 81.3942 81.4961 81.5875 81.8701 82.0946 82.3396 82.4927 82.6570 82.9036 82.9677 83.5052 83.6618 83.9240 84.0472 84.0991 84.2219 84.3455 84.6739 84.7212 84.8510 85.1430 85.3909 85.5677 85.8890 86.0360 86.2686 86.3260 86.7167 86.8152 87.0701 87.1510 87.4047 87.4502 87.8557 87.9165 87.9677 88.3716 88.5794 88.8032 88.8946 89.0088 89.1092 89.4261 89.5910 89.7306 89.8547 90.1425 90.2769 90.4688 90.6717 90.8020 90.8625 91.1870 91.3651 91.4567 91.8523 91.9394 92.0813 92.4160 92.6087 92.7749 93.1607 93.5038 93.5385 93.8020 93.9377 94.2209 94.3404 94.6272 94.7366 95.1466 95.2149 95.4162 95.5139 95.8633 96.3298 96.6717 96.8190 97.0721 97.2703 97.5756 97.6923 98.0194 98.1235 98.3412 98.4557 98.6350 99.0235 99.0611 99.1727 99.5482 99.6219 100.1613 100.3701 100.4092 100.6440 101.0320 101.1320 101.2359 101.4085 101.5710 101.7392 102.1884 102.4765 102.5879 102.6688 102.9143 102.9903 103.2050 103.6236 103.8784 104.1396 104.5535 104.7494 105.1477 105.5423 105.8970 105.9861 106.3400 106.4175 106.7234 106.7742 106.8915 107.3586 107.5121 107.7268 107.8528 108.1931 108.6248 108.7244 109.0182 109.1867 109.4518 109.7574 109.9730 110.3317 110.4065 110.7035 111.0107 111.3317 111.4791 111.9293 112.0580 112.2045 112.4881 112.8436 113.3599 113.4185 113.6128 113.8794 113.9403 114.2417 114.4550 114.4871 114.7425 115.0363 115.1940 115.4919 115.5309 115.6696 115.9090 116.0790 116.5055 116.7195 117.3890 117.5902 118.0774 118.2126 118.6625 118.8307 119.1020 119.2428 119.3912 119.8108 119.9629 120.0852 120.2828 120.6987 120.7366 121.2792 121.4983 121.7535 122.0680 122.4625 122.5722 122.8338 122.9738 123.4976 123.7426 124.2879 125.3381 126.1667 126.3152 126.7956 127.0375 127.3273 127.5759 127.8116 128.4111 128.5764 129.1012 129.6919 130.0681 130.3022 130.7161 131.0312 131.4770 132.2739 132.7602 133.0789 133.4211 133.5966 133.6673 133.9873 134.0127 134.5089 134.6179 135.0148 135.0650 135.1554 135.3789 135.7239 136.4305 136.8247 136.8563 137.6325 137.9853 138.5983 139.0370 139.3310 139.8581 141.4853 141.6539 142.3617 142.6920 142.9120 143.2790 143.3695 143.7016 143.8611 143.9771 144.2872 144.3050 144.6918 145.5522 145.7846 145.8389 146.3742 146.6523 146.8654 147.4028 147.6415 147.8361 148.2187 148.3749 148.5529 148.7295 148.7541 148.7856 149.2069 149.3002 149.9477 150.2102 150.2701 150.5584 150.8037 150.9013 151.0554 151.9068 152.2653 152.8866 153.2231 153.3698 154.2944 154.6252 154.6597 154.9366 155.1673 155.4870 155.8637 156.3818 156.6382 156.8906 157.0584 157.4942 157.9296 158.3336 158.9090 159.5265 159.9412 160.0395 161.3399 161.5765 162.3275 162.9874 163.5334 164.8670 165.7516 166.4123 167.0360 167.2888 168.5903 169.4693 170.0021 171.1643 171.4131 172.0592 172.4872 173.9873 175.8851 177.2824 178.8890 179.4224 179.7362 182.2580 183.1626 183.4736 183.9844 184.8773 186.5297 186.6636 187.3177 188.0435 188.1873 188.2168 188.5374 188.6659 189.1619 189.4398 190.0729 190.4202 191.7755 192.1762 192.5565 192.7430 194.7098 196.6949 197.4704 199.0167 200.0313 200.7297 202.1822 203.0730 207.0178 212.5623 219.6733 221.6044 223.0414 224.0978 227.5544 229.7880 230.7699 246.4965 246.9478 248.4783 256.2266 260.2131 261.3485 295.1803 297.5137 312.9834 434.4203 525.0920 529.0371 618.3315 627.1332 632.2073 634.3438 636.3819 637.3302 637.6510 639.0080 646.8816 646.9994 648.9312 653.8091 713.9575 904.8670 1199.1013 1204.6582 1205.2598 1208.7139 -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 33 34 35 Cl S S P O O O O N C 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 -0.097069 -0.153677 -0.438403 0.608047 -0.255409 -0.321508 -0.325355 -0.460257 -0.076909 0.015669 -0.068958 0.241751 0.420429 -0.169634 -0.209642 -0.144350 0.126662 0.022322 0.023190 -0.240098 -0.248189 0.177657 0.156318 0.155111 0.145112 0.142351 0.103881 0.110682 0.111671 0.100051 0.080675 0.088380 0.099289 0.108407 0.081574 0.090229 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 Cl S S P O O O O N C 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 17.0971 16.1537 16.4384 14.3920 8.2554 8.3215 8.3254 8.4603 7.0769 5.9843 6.0690 5.7582 5.5796 6.1696 6.2096 6.1443 5.8733 5.9777 5.9768 6.2401 6.2482 0.8223 0.8437 0.8449 0.8549 0.8576 0.8961 0.8893 0.8883 0.8999 0.9193 0.9116 0.9007 0.8916 0.9184 0.9098 17.0000 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.0971 -0.1537 -0.4384 0.6080 -0.2554 -0.3215 -0.3254 -0.4603 -0.0769 0.0157 -0.0690 0.2418 0.4204 -0.1696 -0.2096 -0.1443 0.1267 0.0223 0.0232 -0.2401 -0.2482 0.1777 0.1563 0.1551 0.1451 0.1424 0.1039 0.1107 0.1117 0.1001 0.0807 0.0884 0.0993 0.1084 0.0816 0.0902 1.1994 2.2468 2.0344 5.4504 2.1939 2.0855 2.0833 2.0469 3.1926 3.8223 3.9066 3.7845 4.3316 3.9951 4.0821 4.0030 3.7673 3.8295 3.8438 3.9567 3.8928 0.9848 1.0012 1.0025 1.0122 1.0065 1.0115 0.9954 0.9917 1.0136 0.9954 1.0091 1.0097 1.0132 1.0145 1.0053 1.1994 2.2468 2.0344 5.4504 2.1939 2.0855 2.0833 2.0469 3.1926 3.8223 3.9066 3.7845 4.3316 3.9951 4.0821 4.0030 3.7673 3.8295 3.8438 3.9567 3.8928 0.9848 1.0012 1.0025 1.0122 1.0065 1.0115 0.9954 0.9917 1.0136 0.9954 1.0091 1.0097 1.0132 1.0145 1.0053 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9871 1.1122 0.9551 1.8574 1.1867 1.1518 1.0066 1.1162 0.8312 0.8579 1.9586 1.0737 0.9334 1.1705 1.2986 1.3386 0.9517 0.9772 1.4282 0.1018 1.4629 0.9657 1.3709 0.9719 1.3812 0.9846 0.9748 0.9733 0.9834 0.9523 0.9797 0.9931 0.9868 0.9876 0.9907 0.9851 0.9839 0.9858 0 16 1 3 1 10 2 3 3 5 3 6 4 11 4 12 5 17 6 18 7 12 8 9 8 10 8 12 9 11 9 13 10 21 10 22 11 14 13 14 13 15 13 23 14 16 14 24 15 16 15 25 17 19 17 26 17 27 18 20 18 28 18 29 19 30 19 31 19 32 20 33 20 34 20 35 -0.024120002 -2420.177144663985 -17.47900 18.28541 0.80641 2.40271 -1.77074 0.63197 0.05757 0.34107 0.39865 1.09936 2.79436