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:5.2262,-.4799,-1.4094;-2.27,.7975,.9341;-3.7066,-1.0027,-1.376;-2.1379,-.9033,-.2704;1.6781,2.7715,.4006;-1.8292,-2.1181,.7199;-.7168,-.8783,-.9874;-.2138,3.4654,1.4187;.4087,1.2398,1.3545;1.4732,.5681,.769;-.7602,.691,1.9698;2.2579,1.5505,.1901;.5286,2.5748,1.1019;1.8414,-.7587,.7019;3.4207,1.2882,-.4893;3.0132,-1.0613,.0157;3.7767,-.0552,-.5628;-2.802,-2.5172,1.7134;-.51,-.339,-2.3091;-3.5252,-3.7676,1.2833;-.6955,1.1561,-2.3891;-.5671,-.3361,2.2689;-.9983,1.2499,2.8733;1.2472,-1.5445,1.1468;4.0155,2.0724,-.9366;3.3274,-2.0926,-.0655;-2.2375,-2.6802,2.6298;-3.5085,-1.7066,1.9067;.5145,-.6145,-2.5533;-1.1732,-.852,-3.008;-4.2102,-4.0687,2.0763;-4.1102,-3.6008,.3794;-2.8341,-4.5917,1.1087;-.4381,1.4788,-3.3985;-1.7266,1.4567,-2.2027;-.0446,1.6887,-1.6964; 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 2469.7283354458 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 7.242e-06 Time for diagonalization 0.341 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.181 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:5.2262,-.4799,-1.4094;-2.27,.7975,.9341;-3.7066,-1.0027,-1.376;-2.1379,-.9033,-.2704;1.6781,2.7715,.4006;-1.8292,-2.1181,.7199;-.7168,-.8783,-.9874;-.2138,3.4654,1.4187;.4087,1.2398,1.3545;1.4732,.5681,.769;-.7602,.691,1.9698;2.2579,1.5505,.1901;.5286,2.5748,1.1019;1.8414,-.7587,.7019;3.4207,1.2882,-.4893;3.0132,-1.0613,.0157;3.7767,-.0552,-.5629;-2.802,-2.5172,1.7134;-.51,-.339,-2.3091;-3.5252,-3.7676,1.2833;-.6955,1.1561,-2.3891;-.5671,-.3361,2.2689;-.9983,1.2499,2.8733;1.2472,-1.5445,1.1468;4.0155,2.0724,-.9366;3.3274,-2.0926,-.0655;-2.2375,-2.6802,2.6298;-3.5085,-1.7066,1.9067;.5145,-.6145,-2.5533;-1.1732,-.852,-3.008;-4.2102,-4.0687,2.0763;-4.1102,-3.6008,.3794;-2.8341,-4.5917,1.1087;-.4381,1.4788,-3.3985;-1.7266,1.4567,-2.2027;-.0446,1.6887,-1.6964; 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:5.2262,-.4799,-1.4094;-2.27,.7975,.9341;-3.7066,-1.0027,-1.376;-2.1379,-.9033,-.2704;1.6781,2.7715,.4006;-1.8292,-2.1181,.7199;-.7168,-.8783,-.9874;-.2138,3.4654,1.4187;.4087,1.2398,1.3545;1.4732,.5681,.769;-.7602,.691,1.9698;2.2579,1.5505,.1901;.5286,2.5748,1.1019;1.8414,-.7587,.7019;3.4207,1.2882,-.4893;3.0132,-1.0613,.0157;3.7767,-.0552,-.5628;-2.802,-2.5172,1.7134;-.51,-.339,-2.3091;-3.5252,-3.7676,1.2833;-.6955,1.1561,-2.3891;-.5671,-.3361,2.2689;-.9983,1.2499,2.8733;1.2472,-1.5445,1.1468;4.0155,2.0724,-.9366;3.3274,-2.0926,-.0655;-2.2375,-2.6802,2.6298;-3.5085,-1.7066,1.9067;.5145,-.6145,-2.5533;-1.1732,-.852,-3.008;-4.2102,-4.0687,2.0763;-4.1102,-3.6008,.3794;-2.8341,-4.5917,1.1087;-.4381,1.4788,-3.3985;-1.7266,1.4567,-2.2027;-.0446,1.6887,-1.6964; 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 2070 GEPOL Volume 2506.2151 GEPOL Surface-area 1300.1474 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2420.15535111 2469.72833545 -4889.88368655 -8244.15218041 3354.26849386 -0.03746125 -4834.10927723 2413.95392613 2.00256899 95.000055037113 95.000055037113 190.000110074226 -154.008638193358 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 -2765.3389 -2420.9099 -2419.4536 -2103.1761 -525.7001 -524.4983 -524.4780 -523.3771 -394.5196 -284.4159 -281.9873 -281.8800 -281.6564 -281.3646 -281.2283 -281.2236 -280.3706 -280.2859 -280.1621 -279.2609 -279.2260 -260.6108 -219.4565 -218.0411 -199.4454 -199.2105 -199.2036 -184.4503 -163.7695 -163.6696 -163.5438 -162.3460 -162.1965 -162.1893 -134.1846 -134.1809 -134.1357 -34.9595 -32.7831 -32.0695 -31.6095 -30.2313 -27.8360 -26.3271 -25.2774 -24.4302 -24.2508 -23.6986 -23.4755 -23.1477 -21.9767 -20.9176 -20.9034 -20.2125 -20.0476 -19.5487 -18.1304 -17.8095 -17.7453 -17.2403 -16.9749 -16.3172 -16.1410 -16.0970 -15.5827 -15.4703 -15.3429 -15.2959 -14.9820 -14.7815 -14.6824 -14.2009 -14.1364 -13.9146 -13.6375 -13.5005 -13.1360 -13.0389 -12.9533 -12.7621 -12.6969 -12.5117 -12.2353 -11.8275 -11.6115 -11.4271 -11.3359 -11.2998 -10.9574 -10.7349 -10.0822 -9.6060 -9.3448 -9.2579 -8.4356 1.2030 1.6290 2.0396 2.3016 2.6769 2.9483 3.0787 3.2530 3.6153 3.7076 4.1044 4.2244 4.4184 4.5457 4.6882 4.7588 4.9300 5.0745 5.3271 5.3898 5.4894 5.7075 5.7429 5.8881 5.9363 6.0977 6.1894 6.2569 6.3213 6.4913 6.5720 6.8037 6.8593 7.1353 7.3528 7.4357 7.6335 7.6726 7.8449 7.9581 8.1190 8.3061 8.3245 8.3880 8.5125 8.6575 8.8147 8.9392 9.1353 9.2508 9.3111 9.4388 9.7642 9.8976 9.9559 10.0878 10.2759 10.3173 10.3603 10.6217 10.7784 10.8228 10.9841 11.0789 11.2852 11.4411 11.6074 11.7718 12.0119 12.0713 12.2118 12.3283 12.4386 12.6201 12.6645 12.8813 13.0049 13.0363 13.1301 13.3220 13.4169 13.4831 13.5183 13.7460 13.8733 14.0065 14.0586 14.1448 14.1848 14.3996 14.4869 14.5846 14.6463 14.6900 14.8849 15.0888 15.1510 15.2347 15.3141 15.3942 15.4912 15.5545 15.6384 16.0245 16.0966 16.2301 16.4073 16.5015 16.7453 16.9781 17.1090 17.2547 17.2568 17.4130 17.6233 17.8620 17.9694 18.0817 18.1858 18.3686 18.4780 18.5102 18.5655 18.8084 19.0275 19.2640 19.5231 19.8080 19.9250 20.0267 20.1683 20.2158 20.3668 20.6593 20.7339 20.7661 20.9531 21.1852 21.3494 21.5934 21.7687 21.8265 21.9841 22.3187 22.4559 22.6667 22.8284 23.0640 23.2271 23.3677 23.6601 23.6914 24.0231 24.1646 24.4105 24.6159 24.7882 24.8860 24.9700 25.0488 25.2893 25.6397 25.7381 25.8671 25.9014 26.3194 26.5896 26.7842 26.9986 27.1399 27.1880 27.2797 27.5350 27.6745 27.8306 28.0687 28.2933 28.3825 28.4099 28.7245 29.0417 29.1563 29.2989 29.4400 29.6501 29.8654 30.1146 30.2867 30.4915 30.7741 30.9619 30.9941 31.1337 31.4069 31.5208 31.6726 31.8652 32.0876 32.2075 32.3787 32.4668 32.5728 32.7930 33.0541 33.2865 33.4126 33.5771 33.8324 33.9654 34.3557 34.5131 34.6449 34.9315 35.0729 35.4416 35.4915 35.6575 35.9744 36.0926 36.1927 36.4153 36.4907 36.7292 37.1478 37.4046 37.5246 37.6255 37.9272 38.0424 38.2368 38.4400 38.6383 38.8216 39.2462 39.3431 39.5630 39.7965 39.8878 40.1682 40.4043 40.4459 40.6797 40.8142 40.9910 41.0815 41.3493 41.3619 41.6953 41.8585 42.0003 42.0255 42.1217 42.2756 42.4764 42.6340 42.6789 42.9437 43.0972 43.2094 43.2818 43.5736 43.6703 43.9352 44.0270 44.2086 44.2995 44.6808 44.6854 45.0214 45.1438 45.3282 45.4319 45.5387 45.6477 45.8918 46.1665 46.2259 46.3572 46.4703 46.6191 46.7072 46.8299 46.8935 46.9963 47.3538 47.4008 47.5132 47.6698 47.9409 48.2905 48.3387 48.4686 48.5452 49.0335 49.3339 49.6570 49.7191 49.9603 50.2719 50.3882 50.5726 50.6804 51.0167 51.1650 51.3882 51.4798 51.7216 51.8059 52.1442 52.3458 52.6328 52.9128 53.1027 53.1091 53.3237 53.7662 54.0766 54.2528 54.5465 54.7396 54.8523 55.1135 55.1647 55.2414 55.5456 55.7563 55.9361 56.1157 56.5035 56.7039 56.8106 57.1297 57.3622 57.3677 57.6889 57.9183 58.1981 58.4996 58.5868 58.8644 59.1155 59.2068 59.4108 59.4916 59.7427 59.8487 60.0057 60.2193 60.5310 60.7693 61.0046 61.5599 61.6708 62.1260 62.3289 62.4073 62.9091 62.9399 63.2256 63.3513 63.6179 63.7914 64.1833 64.5813 64.8988 64.9899 65.1980 65.3545 65.5535 65.6806 65.8554 66.2394 66.5122 66.7799 67.0474 67.2481 67.7168 67.8522 67.9237 68.2028 68.3876 68.7561 69.6243 70.0299 70.1657 70.4929 70.6026 71.0480 71.4061 71.6387 72.0503 72.2086 72.3708 72.7492 72.8362 73.0068 73.3170 73.5058 73.8436 74.4032 74.5603 74.7963 75.2588 75.4997 76.1542 76.3432 76.6449 76.9618 77.1454 77.4875 77.5808 77.6463 78.1393 78.4550 78.6744 78.8019 79.0254 79.2374 79.5225 79.6641 79.7671 80.1975 80.3449 80.3905 80.6230 80.7156 80.7942 80.9217 81.0448 81.4402 81.5556 81.5804 81.8581 82.0343 82.3658 82.8109 82.9603 83.0928 83.3675 83.4335 83.6139 83.7897 84.0455 84.1037 84.3035 84.5903 84.7530 84.8769 85.2689 85.4584 85.4645 85.7573 85.8384 86.0903 86.2253 86.5661 86.7706 86.7791 86.9147 87.2448 87.3313 87.4729 87.5719 87.8621 88.0950 88.2847 88.5095 88.6810 88.9954 89.0545 89.1887 89.2459 89.4838 89.7411 89.8945 90.1065 90.2039 90.3560 90.3909 90.7177 90.7760 91.1835 91.4853 91.5669 91.8239 92.0463 92.2327 92.7120 92.9023 92.9325 93.2988 93.4470 93.5578 93.7782 93.9002 93.9809 94.2971 94.3574 94.7307 95.0172 95.2714 95.3680 95.5228 95.8427 96.6626 96.9340 97.1709 97.2506 97.3580 97.9027 98.0040 98.1999 98.3097 98.5063 98.7139 98.7550 98.9877 99.3031 99.6344 99.9251 99.9802 100.2171 100.4950 100.5714 100.8521 100.9964 101.2497 101.4665 101.5418 101.6887 101.8270 102.0833 102.3288 102.5906 102.9143 103.1955 103.2651 103.4013 104.0373 104.2281 104.5781 104.9641 105.0170 105.5227 105.8266 105.8922 105.9673 106.1485 106.7501 107.0320 107.1622 107.1918 107.4150 107.6024 107.7137 107.7888 108.0177 108.4758 108.5653 108.8456 109.0684 109.6503 109.9662 110.1636 110.3506 110.7098 110.9810 111.0208 111.2511 111.6499 111.6995 112.1985 112.6343 112.8962 113.1456 113.4805 113.6953 113.8662 114.0348 114.1604 114.4382 114.7258 114.8510 115.0085 115.1858 115.2220 115.4749 115.8144 116.1110 116.4080 116.6952 116.8294 117.2277 117.6437 118.1025 118.3310 118.7762 118.9632 119.0653 119.2825 119.4556 119.6424 119.9933 120.1351 120.5551 120.6652 120.8809 121.5874 121.6252 121.8305 122.0312 122.3485 122.7168 122.9065 123.2700 123.4210 123.7453 124.3157 125.0874 126.3833 126.6093 126.9609 127.1029 127.3892 127.7026 128.2341 128.6275 128.9527 129.2269 129.4689 129.6879 130.0466 130.5458 131.0100 131.5401 131.9482 132.4227 132.5784 133.3092 133.3823 133.4814 134.0515 134.0987 134.5593 134.7250 134.8115 134.9602 135.2230 135.5141 135.6545 135.9940 136.5501 136.9994 137.5235 137.8649 138.3039 139.3491 139.7149 140.5855 141.1749 141.7590 141.9815 142.1322 142.6494 143.0191 143.3885 143.5873 143.7246 143.8824 143.9678 144.3516 144.6515 144.8249 145.8780 146.0010 146.1725 146.4721 147.2376 147.4228 147.6609 147.7600 147.9789 148.2362 148.4251 148.4865 148.7702 148.9618 149.2398 149.3643 149.9107 150.1603 150.2015 150.6813 150.7426 151.0804 151.2347 151.9407 152.5405 152.9814 153.6813 153.7140 153.9267 154.1373 154.5197 154.6198 154.7670 155.5798 155.7111 156.0882 156.6332 156.7131 157.2559 157.4469 158.0009 158.0568 159.2384 159.4984 159.6060 159.8437 161.6465 161.9025 162.4742 163.5694 163.9231 164.7561 165.4050 166.1474 166.9658 167.7739 167.8679 169.3020 169.6237 170.3729 171.5726 171.9410 172.2598 174.7815 175.7081 176.8060 178.8231 179.5797 180.8578 182.1504 183.3288 184.0391 184.3433 184.6500 185.5559 186.6185 186.9956 187.6580 187.7578 188.0091 188.6283 188.6838 189.0434 189.4503 190.3873 190.8715 191.3974 191.6430 192.6536 192.9645 194.9831 196.4940 196.9417 197.6795 200.4345 201.3733 202.0515 202.6790 207.0112 211.0690 219.9657 221.6170 223.0091 223.4815 227.5624 229.5401 231.0558 246.4779 247.9125 248.4532 255.1771 260.0176 261.4484 294.8967 297.5087 312.6421 433.5258 525.6980 529.2582 617.5024 626.7207 632.0047 634.3460 636.3105 636.9658 637.3459 639.0833 646.5538 647.1294 649.3409 653.6476 712.8469 905.1614 1198.7690 1201.6953 1205.5103 1208.4484 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 -0.094868 -0.148266 -0.435053 0.603499 -0.260394 -0.346268 -0.322854 -0.461606 -0.036083 0.047568 -0.062993 0.192044 0.434992 -0.228567 -0.176148 -0.117846 0.097053 0.042351 0.029518 -0.237578 -0.258012 0.153742 0.171240 0.153273 0.148643 0.144567 0.110712 0.090048 0.110000 0.111954 0.095684 0.073885 0.090456 0.111704 0.084077 0.089524 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 17.0949 16.1483 16.4351 14.3965 8.2604 8.3463 8.3229 8.4616 7.0361 5.9524 6.0630 5.8080 5.5650 6.2286 6.1761 6.1178 5.9029 5.9576 5.9705 6.2376 6.2580 0.8463 0.8288 0.8467 0.8514 0.8554 0.8893 0.9100 0.8900 0.8880 0.9043 0.9261 0.9095 0.8883 0.9159 0.9105 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 -0.0949 -0.1483 -0.4351 0.6035 -0.2604 -0.3463 -0.3229 -0.4616 -0.0361 0.0476 -0.0630 0.1920 0.4350 -0.2286 -0.1761 -0.1178 0.0971 0.0424 0.0295 -0.2376 -0.2580 0.1537 0.1712 0.1533 0.1486 0.1446 0.1107 0.0900 0.1100 0.1120 0.0957 0.0739 0.0905 0.1117 0.0841 0.0895 1.2050 2.2653 2.0300 5.4802 2.1937 2.0847 2.0986 2.0523 3.1922 3.7679 3.8951 3.8302 4.3095 3.9696 4.0775 3.9733 3.8321 3.8380 3.8104 3.9540 3.8942 1.0054 0.9955 1.0103 1.0096 1.0046 0.9910 1.0070 0.9915 1.0147 1.0067 1.0193 1.0040 1.0111 1.0184 1.0010 1.2050 2.2653 2.0300 5.4802 2.1937 2.0847 2.0986 2.0523 3.1922 3.7679 3.8951 3.8302 4.3095 3.9696 4.0775 3.9733 3.8321 3.8380 3.8104 3.9540 3.8942 1.0054 0.9955 1.0103 1.0096 1.0046 0.9910 1.0070 0.9915 1.0147 1.0067 1.0193 1.0040 1.0111 1.0184 1.0010 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9969 1.1106 0.9531 1.8369 1.1810 1.2026 1.0108 1.1052 0.8296 0.8405 1.9600 1.1022 0.9195 1.1723 1.3046 1.2842 0.9782 0.9533 1.4418 1.4567 0.9809 1.3942 0.9618 1.3773 0.9817 0.9805 0.9763 0.9772 0.9411 0.9823 0.9949 0.9858 0.9837 0.9912 0.9859 0.9870 0.9842 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 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 -0.022685913 -2420.178037018534 -16.87963 17.98591 1.10629 -11.60453 9.53799 -2.06654 2.80835 -1.47976 1.32859 2.69436 6.84853