Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s5p3d1f 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 36 37 Cl S P O O O O O C C 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 H 1 2 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.9326,-.0137,.3222;-2.4237,1.7341,1.3857;-3.0519,.2906,.2986;-1.9954,-.2543,-.8228;2.3863,1.4173,-.5047;-3.4496,-.9915,1.1404;-4.317,.5374,-.6272;4.3681,2.3409,-.3849;2.0293,-.905,-.052;1.5498,.356,-.3986;3.4473,-1.0741,.1857;-.6708,-.4585,-.5388;.2099,.5989,-.6464;1.1017,-1.9489,.0447;-.2393,-1.7339,-.1877;4.2315,.0213,.0695;3.9594,-2.4256,.54;3.7148,1.3347,-.2791;-4.0596,-2.1717,.5604;-4.5413,1.7761,-1.3366;-3.7702,-3.3393,1.4656;-3.5848,1.9851,-2.4855;-.1304,1.5883,-.9229;1.4323,-2.9429,.3105;-.9483,-2.548,-.1132;3.7316,-3.135,-.2569;3.47,-2.79,1.4442;5.0314,-2.4384,.7081;-3.6645,-2.3539,-.4403;-5.1324,-1.9952,.4775;-4.4915,2.6046,-.6278;-5.5654,1.7023,-1.696;-4.1575,-3.1728,2.4709;-4.2565,-4.2281,1.0641;-2.7009,-3.5409,1.53;-3.9047,2.8657,-3.0432;-3.5847,1.1386,-3.1718;-2.5635,2.1679,-2.1509; 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 1260 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 188 Dim 939 ENuc 2315.3269317918 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 5.574e-06 Time for diagonalization 0.260 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.139 sec Total time needed 0.405 sec 17 16 15 8 8 8 8 8 6 6 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 1 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.9326,-.0137,.3222;-2.4237,1.7341,1.3857;-3.0519,.2906,.2986;-1.9954,-.2543,-.8228;2.3863,1.4173,-.5047;-3.4496,-.9915,1.1404;-4.317,.5374,-.6272;4.3681,2.3409,-.3849;2.0293,-.905,-.052;1.5498,.356,-.3986;3.4473,-1.0741,.1857;-.6708,-.4585,-.5388;.2099,.5989,-.6464;1.1017,-1.9489,.0447;-.2393,-1.7339,-.1877;4.2315,.0213,.0695;3.9594,-2.4256,.54;3.7148,1.3347,-.2791;-4.0596,-2.1717,.5604;-4.5413,1.7761,-1.3366;-3.7702,-3.3393,1.4656;-3.5848,1.9851,-2.4855;-.1304,1.5883,-.9229;1.4323,-2.9429,.3105;-.9483,-2.548,-.1132;3.7316,-3.135,-.2569;3.47,-2.79,1.4442;5.0314,-2.4384,.7081;-3.6645,-2.3539,-.4403;-5.1324,-1.9952,.4775;-4.4915,2.6046,-.6278;-5.5654,1.7023,-1.696;-4.1575,-3.1728,2.4709;-4.2565,-4.2281,1.0641;-2.7009,-3.5409,1.53;-3.9047,2.8657,-3.0432;-3.5847,1.1386,-3.1718;-2.5635,2.1679,-2.1509; 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" 346.6385609999998 AuxInfo=1/0/N:21,22,17,19,20,15,14,13,11,12,9,10,16,18,1,8,6,7,5,4,3,2/E:(1,2)(4,5)(17,18)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,21.4,22.1/rA:38nClS1P4OOOOO1C3C3C3C3C3C3C3C3CC3CCCCHHHHHHHHHHHHHHHH/rB:;s2;s3;;s3;s3;;;s5s9;s9;s4;s10s12;s9;s12s14;s1s11;s11;s5s8s16;s6;s7;s19;s20;s13;s14;s15;s17;s17;s17;s19;s19;s20;s20;s21;s21;s21;s22;s22;s22;/rC:5.9326,-.0137,.3222;-2.4237,1.7341,1.3857;-3.0519,.2906,.2986;-1.9954,-.2543,-.8228;2.3863,1.4173,-.5047;-3.4496,-.9915,1.1404;-4.317,.5374,-.6272;4.3681,2.3409,-.3849;2.0293,-.905,-.052;1.5498,.356,-.3986;3.4473,-1.0741,.1857;-.6708,-.4585,-.5388;.2099,.5989,-.6464;1.1017,-1.9489,.0447;-.2393,-1.7339,-.1877;4.2315,.0213,.0695;3.9594,-2.4256,.54;3.7148,1.3347,-.2791;-4.0596,-2.1717,.5604;-4.5413,1.7761,-1.3366;-3.7702,-3.3393,1.4656;-3.5848,1.9851,-2.4855;-.1304,1.5883,-.9229;1.4323,-2.9429,.3105;-.9483,-2.548,-.1132;3.7316,-3.135,-.2569;3.47,-2.79,1.4442;5.0314,-2.4384,.7081;-3.6645,-2.3539,-.4403;-5.1324,-1.9952,.4775;-4.4915,2.6046,-.6278;-5.5654,1.7023,-1.696;-4.1575,-3.1728,2.4709;-4.2565,-4.2281,1.0641;-2.7009,-3.5409,1.53;-3.9047,2.8657,-3.0432;-3.5847,1.1386,-3.1718;-2.5635,2.1679,-2.1509; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S P O C H 2.3800 2.4900 2.1200 1.5200 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 2223 GEPOL Volume 2396.6321 GEPOL Surface-area 1326.4956 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 22.6s) Overall time for CPCM initialization 22.7s -2119.24545725 2315.32693179 -4434.57238904 -7517.95972453 3083.38733549 -0.04153908 -4232.50880845 2113.26335120 2.00283074 93.999909804081 93.999909804081 187.999819608163 -143.912005742057 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5015 -2419.4539 -2103.5254 -525.6661 -524.8197 -524.5194 -524.5111 -523.3086 -283.9312 -282.1929 -282.0432 -281.7462 -281.3211 -281.2422 -281.2386 -280.5439 -280.2914 -280.1266 -280.0164 -279.6508 -279.2671 -279.2632 -260.7701 -218.0439 -199.6117 -199.3690 -199.3565 -184.7335 -162.3525 -162.1965 -162.1907 -134.4871 -134.4697 -134.4167 -34.4824 -33.4596 -32.1262 -31.8495 -31.6627 -27.8608 -27.2107 -25.6469 -24.6405 -24.3524 -23.8615 -23.5989 -23.1016 -22.9530 -21.3318 -21.1094 -20.3983 -20.2017 -19.7734 -19.4058 -18.1256 -17.6362 -17.2906 -17.1947 -17.0566 -16.6240 -16.0907 -15.9743 -15.7330 -15.5729 -15.2963 -14.9594 -14.8128 -14.6314 -14.5408 -14.4510 -14.2706 -14.0266 -13.8136 -13.6560 -13.3411 -13.1817 -12.9364 -12.8914 -12.7993 -12.6541 -12.5155 -12.1938 -12.0720 -11.9164 -11.6269 -11.5253 -11.3586 -11.1415 -10.9676 -10.5858 -9.6545 -9.5254 -9.2300 -8.6995 -0.1034 1.3719 1.8443 3.1258 3.1806 3.3849 3.4773 3.5702 3.7072 3.7803 4.1016 4.2998 4.3962 4.5591 4.7914 4.8907 4.9635 5.2477 5.3039 5.5096 5.5750 5.6927 5.7091 5.7579 5.9533 6.0005 6.3605 6.4129 6.5828 6.6589 6.7834 6.9622 6.9736 7.1633 7.2005 7.4840 7.5493 7.6299 7.7771 7.8888 7.9700 8.0525 8.1847 8.3217 8.4343 8.4974 8.5813 8.7642 9.1093 9.1739 9.3114 9.3814 9.5045 9.5941 9.6320 9.8482 9.8961 10.0463 10.1633 10.2269 10.4264 10.5404 10.8601 10.9737 11.0569 11.2113 11.4072 11.4652 11.6529 11.8233 12.0251 12.0745 12.2616 12.4176 12.4398 12.6797 12.8579 12.9355 13.0574 13.1105 13.2841 13.3815 13.4360 13.5516 13.6168 13.7265 13.8003 13.9079 13.9856 14.0482 14.1136 14.2344 14.3992 14.5019 14.5828 14.7125 14.8183 14.9412 14.9721 15.0882 15.1475 15.3289 15.3969 15.4672 15.6950 15.8086 15.8154 16.2250 16.2503 16.2756 16.5059 16.6567 16.8194 17.0132 17.1572 17.3353 17.4585 17.6226 17.8050 17.8960 18.1468 18.2470 18.3874 18.4395 18.6981 18.7730 18.8928 19.1734 19.2611 19.5452 19.6174 19.7560 20.0020 20.1565 20.4207 20.5579 20.6596 20.8719 20.8784 20.9717 21.2826 21.4347 21.5993 21.7096 21.7564 21.9164 22.1022 22.4178 22.5201 22.5781 22.6314 22.8973 23.1572 23.3525 23.6414 23.7474 23.7903 24.0483 24.2762 24.3734 24.5053 24.7251 24.7798 24.9808 25.1158 25.1923 25.3629 25.5305 25.7517 25.8012 25.8878 26.0486 26.1968 26.2698 26.4866 26.5837 26.8527 27.0322 27.3956 27.5027 27.6305 27.7744 27.9473 28.0025 28.2685 28.4856 28.6459 28.7783 28.8691 28.9936 29.1698 29.3595 29.5320 29.5797 29.8669 29.9623 30.2925 30.3675 30.4421 30.6278 30.9834 31.1842 31.3467 31.4170 31.5813 31.8551 31.9176 32.1677 32.5954 32.7670 32.8409 32.9456 33.1589 33.6028 33.6502 33.8535 33.9367 34.2319 34.3705 34.6609 34.7597 34.8510 35.1327 35.4754 35.6664 35.8000 35.8669 36.0716 36.1312 36.3042 36.6031 36.8237 37.0726 37.2898 37.3291 37.5600 37.6506 37.8336 38.1385 38.3353 38.5696 38.8541 38.9523 39.1704 39.3202 39.5401 39.6825 39.8268 40.3169 40.4017 40.5209 40.7122 40.8440 41.0489 41.2618 41.4264 41.5668 41.5734 41.8202 42.0369 42.0680 42.1615 42.2660 42.4230 42.4862 42.5320 42.7749 42.9675 42.9734 43.1639 43.3136 43.5441 43.7424 43.8903 44.0526 44.2202 44.3961 44.5047 44.7804 44.9497 45.1256 45.2825 45.3872 45.6143 45.7053 45.7909 45.8493 45.9658 46.0668 46.2361 46.3036 46.6537 46.7964 47.0146 47.1845 47.3068 47.4115 47.6221 47.6998 48.1156 48.6606 48.7225 48.8631 48.9075 49.1340 49.4444 49.7267 49.9727 50.3878 50.5717 50.6628 50.8244 51.0335 51.4811 51.7253 51.7443 52.0611 52.1431 52.1978 52.4572 52.6417 52.8041 53.2020 53.3819 53.8989 54.2931 54.4377 54.6713 54.9856 55.0062 55.0786 55.4396 55.7333 56.2093 56.5593 56.7947 57.0673 57.2891 57.3871 57.7250 57.8447 57.8865 58.0475 58.2858 58.6372 58.9095 58.9759 59.1163 59.3531 59.4782 59.7348 59.8177 60.0186 60.0695 60.2231 60.3915 60.7465 60.9943 61.0777 61.7153 62.0705 62.2750 62.7437 62.8889 63.1231 63.2415 63.3528 63.6339 63.7825 64.0071 64.0983 64.4121 64.6577 65.1757 65.4760 65.5694 65.8614 65.9715 66.2514 66.4193 67.0284 67.1099 67.3042 67.5163 67.7777 68.0378 68.2808 68.5231 68.5421 69.5079 69.6298 70.0226 70.4193 70.6671 71.0117 71.1543 71.4454 71.8419 72.0186 72.2206 72.5016 72.8004 72.8481 73.0492 73.4709 73.6566 73.7255 73.9183 74.2492 74.4534 74.6851 74.8519 75.2257 75.4443 75.6142 75.7719 76.6480 77.0006 77.0624 77.1646 77.2686 77.4221 77.6279 78.0082 78.1635 78.3191 78.5472 78.9450 79.1682 79.2131 79.2542 79.5268 79.5513 79.7591 80.0639 80.1152 80.4505 80.5626 80.7176 80.9087 81.2398 81.3149 81.4837 81.5799 81.8514 81.9880 82.1889 82.2829 82.4756 82.6375 82.8511 82.9451 83.3082 83.5277 83.6329 83.9524 83.9779 84.1621 84.4891 84.6808 84.8382 85.0331 85.1232 85.2458 85.3275 85.4360 85.5602 85.7450 85.9369 86.0213 86.2563 86.3418 86.5427 86.7073 86.9715 87.0977 87.2118 87.4419 87.6591 87.8527 87.9147 88.1162 88.4041 88.6392 88.7151 88.9734 89.0587 89.2440 89.5540 89.7355 89.7634 89.9551 90.0441 90.1842 90.4078 90.5916 90.7111 90.8615 90.9461 91.4426 91.7542 91.9617 92.1059 92.2609 92.4804 92.7063 92.8505 93.0395 93.3527 93.6053 93.6887 93.7387 94.0054 94.2673 94.3903 94.7004 94.9581 95.0829 95.1448 95.3809 95.5662 96.1163 96.3555 96.4957 96.6854 97.0086 97.3922 97.4346 97.5767 97.8229 98.0490 98.0704 98.3170 98.3833 98.4861 98.6306 98.8350 99.0568 99.3006 99.4382 100.0400 100.2081 100.2729 100.4376 100.4687 100.5612 101.1302 101.4406 101.5944 101.8567 101.9834 102.2248 102.3506 102.5304 102.8866 103.0032 103.2558 103.3334 103.6731 103.9438 104.0834 104.1709 104.4789 105.1979 105.3254 105.4992 105.7890 105.8367 105.9077 106.0574 106.3685 106.5029 106.8830 107.0127 107.0455 107.7151 107.8901 107.9319 108.4082 108.8202 108.8863 109.0782 109.3386 109.6243 109.7202 109.9501 110.0440 110.2036 110.5258 110.6986 110.8640 111.0883 111.1835 111.8719 111.8962 112.0573 112.5708 112.7124 112.9201 113.1401 113.3652 113.5809 113.6424 113.9119 114.0258 114.1675 114.2131 114.4615 114.7869 114.9028 115.1609 115.3215 115.8218 115.8909 116.1090 116.2852 116.8458 116.9759 117.1298 117.3480 117.5895 117.8772 118.1798 118.4925 118.6452 118.8123 119.2392 119.5030 119.6310 119.8738 120.0484 120.4974 120.6346 120.7743 121.1850 121.2797 121.3904 121.5540 121.7613 121.8386 122.1886 122.5398 122.8814 123.1144 123.5327 124.2470 124.6611 124.9332 125.9160 126.2195 126.3239 126.5890 127.1227 127.2795 127.4959 128.3533 128.4134 128.4666 128.6611 129.4966 129.6915 129.9218 130.1889 130.4500 130.8510 131.6582 131.7289 132.6068 132.9846 133.1868 133.2369 133.5029 133.6856 133.9599 133.9901 134.2663 134.3309 134.7562 135.0464 135.2358 135.4796 136.1549 136.5139 136.8074 137.2110 137.8806 138.3685 138.5963 138.6982 139.4094 140.2974 141.0295 141.3199 141.5045 141.9047 142.1746 142.4377 142.7389 143.0212 143.3721 143.7058 143.8514 143.8841 144.5387 144.6792 145.2800 145.3852 145.6710 145.7881 145.9002 146.5264 147.1360 147.2766 147.6020 147.9074 148.1734 148.3431 148.4642 148.5995 148.7561 148.8638 149.0305 149.0915 149.3720 149.7536 150.0398 150.1294 150.5529 150.6720 150.7920 151.4258 151.6578 152.2414 152.3729 152.5339 152.8272 153.2013 153.3950 154.0646 154.7174 155.1717 155.2686 155.8348 155.9946 156.5042 156.5151 156.7473 157.0228 157.0733 157.9903 158.0564 158.3672 158.4540 159.9192 160.4993 161.2679 161.7773 162.2272 162.6972 162.7111 163.8022 164.3362 164.9007 166.3317 167.4173 168.2253 169.4353 170.5957 171.4848 171.7198 173.1660 174.9755 175.6608 176.3065 177.1514 178.5927 180.1738 180.7363 180.8395 181.5281 182.3144 183.0810 183.6907 184.6990 185.3842 186.5230 187.1094 187.2627 187.5830 187.6879 189.1519 189.3757 189.8817 190.0142 191.1900 191.4838 192.4935 193.5587 195.5643 196.0984 196.7901 197.3929 198.8313 199.1951 199.8714 200.6634 203.8377 204.0377 206.5164 216.5517 221.5656 223.5875 223.6628 227.6129 229.0192 229.7002 232.5917 246.8708 247.2547 259.7564 294.8712 297.8319 312.8866 444.2919 525.5377 614.3959 623.7736 630.7429 632.3669 635.9319 636.0639 636.7311 636.8807 637.5085 642.2399 646.6011 646.9244 648.4535 657.2573 712.8639 1197.4034 1203.7839 1204.3266 1208.4756 1212.6739 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 36 37 Cl S P O O O O O C C 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 H -0.068835 -0.429601 0.723303 -0.359272 -0.226934 -0.350777 -0.332658 -0.441865 -0.044424 0.225007 0.040146 0.310571 -0.201333 -0.105441 -0.205315 0.000759 -0.225525 0.361799 0.006334 0.029619 -0.240568 -0.233610 0.137868 0.159939 0.167833 0.119406 0.117649 0.088869 0.116695 0.116793 0.093252 0.110797 0.092311 0.092119 0.083887 0.101723 0.091892 0.077582 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 Cl S P O O O O O C C 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 H 17.0688 16.4296 14.2767 8.3593 8.2269 8.3508 8.3327 8.4419 6.0444 5.7750 5.9599 5.6894 6.2013 6.1054 6.2053 5.9992 6.2255 5.6382 5.9937 5.9704 6.2406 6.2336 0.8621 0.8401 0.8322 0.8806 0.8824 0.9111 0.8833 0.8832 0.9067 0.8892 0.9077 0.9079 0.9161 0.8983 0.9081 0.9224 17.0000 16.0000 15.0000 8.0000 8.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 1.0000 -0.0688 -0.4296 0.7233 -0.3593 -0.2269 -0.3508 -0.3327 -0.4419 -0.0444 0.2250 0.0401 0.3106 -0.2013 -0.1054 -0.2053 0.0008 -0.2255 0.3618 0.0063 0.0296 -0.2406 -0.2336 0.1379 0.1599 0.1678 0.1194 0.1176 0.0889 0.1167 0.1168 0.0933 0.1108 0.0923 0.0921 0.0839 0.1017 0.0919 0.0776 1.2643 2.0172 5.5222 2.0502 2.2084 2.1181 2.0989 2.0705 3.7659 3.9738 3.6925 3.7455 4.0482 3.8976 4.0898 3.6779 3.9417 4.3872 3.8407 3.8553 3.9509 3.8952 1.0204 0.9937 0.9894 0.9949 0.9950 1.0239 0.9897 0.9973 1.0090 0.9899 1.0036 1.0062 1.0060 1.0096 1.0067 1.0074 1.2643 2.0172 5.5222 2.0502 2.2084 2.1181 2.0989 2.0705 3.7659 3.9738 3.6925 3.7455 4.0482 3.8976 4.0898 3.6779 3.9417 4.3872 3.8407 3.8553 3.9509 3.8952 1.0204 0.9937 0.9894 0.9949 0.9950 1.0239 0.9897 0.9973 1.0090 0.9899 1.0036 1.0062 1.0060 1.0096 1.0067 1.0074 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1132 1.8913 1.0406 1.2503 1.1998 0.8270 1.0007 1.1541 0.8330 0.8596 2.0237 1.4083 1.0345 1.2883 1.3902 1.5681 0.9697 1.4403 1.3882 0.9655 1.5239 0.9490 0.9667 1.0584 0.9781 0.9793 0.9859 0.9738 0.9826 0.9776 0.9587 0.9963 0.9780 0.9904 0.9834 0.9898 0.9823 0.9864 0.9832 0 15 1 2 2 3 2 5 2 6 3 11 4 9 4 17 5 18 6 19 7 17 8 9 8 10 8 13 9 12 10 15 10 16 11 12 11 14 12 22 13 14 13 23 14 24 15 17 16 25 16 26 16 27 18 20 18 28 18 29 19 21 19 30 19 31 20 32 20 33 20 34 21 35 21 36 21 37 -0.019180631 -2119.264637883743 -31.05123 28.42989 -2.62134 -16.26092 12.19607 -4.06484 -5.06825 3.89886 -1.16940 4.97613 12.64832