Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 36 37 38 39 40 41 Cl Cl O O N C C 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 H H H H H 1 1 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1203,-.4021,-2.0059;4.6236,.6165,.5564;-1.3474,-2.2073,-.0602;-1.4098,-1.7975,2.1356;-2.513,.533,-.6827;-2.7425,1.3408,.5168;-1.4658,2.1147,.8512;-2.1295,1.3318,-1.8349;-.9904,2.9713,-.3151;-.8533,2.1143,-1.5653;-3.5777,-.4025,-.9996;-3.9616,2.2672,.4545;-3.7446,-1.5376,.0055;-2.7154,-2.649,-.0915;-.8358,-1.7707,1.0696;.5404,-1.23,.9103;1.1451,-1.1195,-.337;1.2119,-.7766,2.0416;2.4022,-.5525,-.4496;2.4702,-.2169,1.93;3.0676,-.0978,.6842;-2.9157,.6499,1.3458;-.6809,1.4004,1.117;-1.6402,2.7298,1.7374;-2.9241,2.026,-2.1554;-1.966,.6544,-2.6768;-.0386,3.4478,-.0699;-1.7013,3.782,-.5015;-.6181,2.7303,-2.4362;-.0214,1.4133,-1.441;-4.5509,.0964,-1.1244;-3.3524,-.8406,-1.9767;-4.0744,2.7944,1.4032;-3.8873,3.0213,-.3301;-4.8862,1.7124,.2887;-3.824,-1.1595,1.0254;-4.7031,-2.0239,-.1961;-2.8004,-3.1488,-1.0554;-2.8796,-3.3977,.6861;.6431,-1.4563,-1.2329;.7567,-.8519,3.019;2.9876,.1364,2.8111; 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 1264 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 967 ENuc 2076.1745536625 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 6.908e-06 Time for diagonalization 0.413 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.223 sec Total time needed 0.640 sec 17 17 8 8 7 6 6 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 1 1 1 1 1 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1203,-.4021,-2.0059;4.6236,.6165,.5564;-1.3474,-2.2073,-.0602;-1.4098,-1.7975,2.1356;-2.513,.533,-.6827;-2.7425,1.3408,.5168;-1.4658,2.1147,.8512;-2.1295,1.3318,-1.8349;-.9904,2.9713,-.3151;-.8533,2.1143,-1.5653;-3.5777,-.4025,-.9996;-3.9616,2.2672,.4545;-3.7446,-1.5376,.0055;-2.7154,-2.649,-.0915;-.8358,-1.7707,1.0696;.5404,-1.23,.9103;1.1451,-1.1195,-.337;1.2119,-.7766,2.0416;2.4022,-.5525,-.4496;2.4702,-.2169,1.93;3.0676,-.0978,.6842;-2.9157,.6499,1.3458;-.6809,1.4004,1.117;-1.6402,2.7298,1.7374;-2.9241,2.026,-2.1554;-1.966,.6544,-2.6768;-.0386,3.4478,-.0699;-1.7013,3.782,-.5015;-.6181,2.7303,-2.4362;-.0214,1.4133,-1.441;-4.5509,.0964,-1.1244;-3.3524,-.8406,-1.9767;-4.0744,2.7944,1.4032;-3.8873,3.0213,-.3301;-4.8862,1.7124,.2887;-3.824,-1.1595,1.0254;-4.7031,-2.0239,-.1961;-2.8004,-3.1488,-1.0554;-2.8796,-3.3977,.6861;.6431,-1.4563,-1.233;.7567,-.8519,3.019;2.9876,.1364,2.8111; 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" 309.08269999999976 AuxInfo=1/0/N:12,9,10,13,7,18,20,8,11,14,17,6,16,21,19,15,2,1,5,4,3/CRV:6.3,7.3,11.3,13.3,14.3,15.3,16.3,20.1/rA:42nClClOO1NCCCCCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s7;s8s9;s5;s6;s11;s3s13;s3s4;s15;s16;s16;s1s17;s18;s2s19s20;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s13;s13;s14;s14;s17;s18;s20;/rC:3.1203,-.4021,-2.0059;4.6236,.6165,.5564;-1.3474,-2.2073,-.0602;-1.4098,-1.7975,2.1356;-2.513,.533,-.6827;-2.7425,1.3408,.5168;-1.4658,2.1147,.8512;-2.1295,1.3318,-1.8349;-.9904,2.9713,-.3151;-.8533,2.1143,-1.5653;-3.5777,-.4025,-.9996;-3.9616,2.2672,.4545;-3.7446,-1.5376,.0055;-2.7154,-2.649,-.0915;-.8358,-1.7707,1.0696;.5404,-1.23,.9103;1.1451,-1.1195,-.337;1.2119,-.7766,2.0416;2.4022,-.5525,-.4496;2.4702,-.2169,1.93;3.0676,-.0978,.6842;-2.9157,.6499,1.3458;-.6809,1.4004,1.117;-1.6402,2.7298,1.7374;-2.9241,2.026,-2.1554;-1.966,.6544,-2.6768;-.0386,3.4478,-.0699;-1.7013,3.782,-.5015;-.6181,2.7303,-2.4362;-.0214,1.4133,-1.441;-4.5509,.0964,-1.1244;-3.3524,-.8406,-1.9767;-4.0744,2.7944,1.4032;-3.8873,3.0213,-.3301;-4.8862,1.7124,.2887;-3.824,-1.1595,1.0254;-4.7031,-2.0239,-.1961;-2.8004,-3.1488,-1.0554;-2.8796,-3.3977,.6861;.6431,-1.4563,-1.2329;.7567,-.8519,3.019;2.9876,.1364,2.8111; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 2445 GEPOL Volume 2380.1127 GEPOL Surface-area 1309.9667 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1748.07271781 2076.17455366 -3824.24727147 -6525.17895370 2700.93168223 -0.01984988 -3491.08261988 1743.00990207 2.00290464 86.999964756094 86.999964756094 173.999929512188 -123.688810030212 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5999 -2765.5547 -524.7531 -523.2161 -391.8353 -283.5871 -282.0257 -281.9219 -281.0430 -280.5689 -280.4926 -280.3262 -280.2960 -279.9847 -279.9010 -279.7616 -279.3886 -279.0901 -279.0844 -279.0496 -278.8564 -260.8719 -260.8250 -199.7105 -199.6642 -199.4738 -199.4571 -199.4250 -199.4124 -33.7588 -31.2164 -28.5859 -28.2658 -26.8813 -26.5395 -25.0269 -24.4360 -23.8648 -23.8301 -23.5234 -22.2454 -21.6139 -20.6465 -20.3065 -19.6941 -19.6675 -18.9413 -18.0844 -17.5297 -17.0756 -16.7826 -16.4597 -16.3111 -15.9873 -15.8032 -15.4229 -15.2735 -15.0577 -14.8135 -14.6912 -14.5812 -14.3616 -13.9207 -13.7910 -13.5835 -13.4217 -13.2218 -12.9706 -12.8589 -12.4595 -12.4525 -12.4036 -12.2573 -12.0204 -11.9435 -11.8449 -11.5873 -11.4725 -11.1597 -11.1132 -10.8495 -10.6694 -10.5796 -10.3915 -9.6568 -9.2889 -7.9855 0.2020 1.1284 2.3825 3.0907 3.3060 3.6662 3.7231 3.8191 4.0921 4.3278 4.5055 4.5453 4.6465 4.8697 4.9643 5.1621 5.2049 5.4120 5.5142 5.6784 5.7544 5.8739 5.9245 6.1674 6.2090 6.3119 6.4618 6.5765 6.8151 6.9990 7.0765 7.1404 7.3162 7.4566 7.6837 7.7390 7.8199 7.9431 8.0916 8.1855 8.3204 8.4479 8.4942 8.6808 8.7636 8.8899 8.8961 9.1200 9.1661 9.3001 9.5253 9.7053 9.7325 9.8421 10.0560 10.2599 10.3739 10.4308 10.6548 10.8328 10.8635 10.9699 11.1773 11.2478 11.3898 11.4891 11.5742 11.7010 11.8854 12.0423 12.1323 12.2740 12.3598 12.5248 12.6047 12.7773 12.8511 12.9620 13.0078 13.0886 13.2441 13.2857 13.4706 13.5411 13.6382 13.7668 13.8355 13.8932 14.0052 14.1468 14.2098 14.2450 14.4409 14.5758 14.6453 14.7211 14.7351 14.8864 14.9203 15.0424 15.1155 15.1577 15.2875 15.3610 15.4994 15.6345 15.8521 15.8677 16.0966 16.1742 16.2856 16.3549 16.5517 16.6167 16.8858 16.9246 17.1796 17.3194 17.4551 17.6744 17.7595 17.8951 18.0616 18.1040 18.3143 18.4324 18.7474 18.7840 18.8857 19.0285 19.3019 19.3951 19.5092 19.7476 19.9652 20.4246 20.5492 20.6233 20.8234 21.1256 21.2503 21.5007 21.5492 21.7305 21.7904 21.8654 22.0724 22.2214 22.5300 22.7318 22.9205 23.0630 23.0910 23.2964 23.4354 23.6871 23.7796 23.9604 24.1475 24.2930 24.5285 24.6116 24.6501 24.7877 25.1955 25.3353 25.4713 25.6363 25.8808 25.9508 26.1788 26.3009 26.4249 26.6537 26.7347 26.8532 26.8788 27.0792 27.5892 27.6781 27.8421 28.0014 28.1769 28.3842 28.4192 28.8907 28.9740 29.3419 29.3769 29.6950 29.9166 29.9585 30.2119 30.3427 30.4213 30.5515 30.7066 30.9704 31.1407 31.2120 31.4311 31.5573 31.7895 31.9410 32.0412 32.3238 32.4583 32.6010 32.7695 32.7975 33.0439 33.2192 33.4081 33.4908 33.5500 33.5643 33.9584 34.1493 34.4066 34.4561 34.7038 34.7065 34.9715 35.4273 35.5071 35.7206 35.8873 36.0564 36.0663 36.1889 36.2656 36.3588 36.5213 36.7114 36.8173 37.0544 37.1848 37.4443 37.5845 37.5989 37.7226 38.0332 38.0631 38.5355 38.5945 38.6931 38.8201 38.9589 39.1677 39.3222 39.5148 39.6885 39.9210 40.1016 40.1498 40.4384 40.5732 40.9187 40.9607 41.2332 41.3619 41.5356 41.6843 41.9358 42.0398 42.3088 42.5452 42.5844 42.7081 42.9319 43.1738 43.3731 43.5660 43.6031 43.7089 43.9166 44.1064 44.2271 44.2670 44.4205 44.8689 45.0018 45.1654 45.2684 45.3863 45.6296 45.6849 45.9152 46.0602 46.4087 46.5043 46.6526 46.7315 47.0651 47.1232 47.4638 47.5787 47.6754 47.9550 48.2324 48.2661 48.4832 48.6695 48.8038 49.0008 49.3723 49.6073 49.7241 49.7357 49.9072 50.1091 50.3728 50.6024 50.6876 50.8757 50.9970 51.2217 51.3522 51.6066 51.6293 51.8468 52.0905 52.2788 52.4465 52.7015 53.0771 53.2147 53.3927 53.7320 53.8281 54.3679 54.5817 54.7392 55.0985 55.2075 55.3238 55.7714 55.9069 56.2922 56.4076 56.6466 57.2407 57.4080 57.5540 57.8581 58.0124 58.1367 58.3679 58.6593 58.7817 59.0275 59.0973 59.3505 59.5935 59.7850 59.9887 60.0319 60.3878 60.4202 60.7805 61.1206 61.2208 61.7097 61.8206 61.9925 62.2094 62.3840 62.6501 62.8572 63.1006 63.3026 63.4606 63.7877 63.9949 64.0679 64.2155 64.3028 64.3710 64.4667 64.8314 65.2268 65.3496 65.4612 65.8415 66.1350 66.2559 66.4487 67.1094 67.1850 67.5179 67.6878 68.0137 68.2456 68.5203 68.8719 68.9418 69.2154 69.5201 70.2881 70.4983 70.5667 70.9255 71.1592 71.2626 71.8253 72.0352 72.1911 72.3471 72.4291 72.9575 73.1298 73.8230 74.2617 74.3007 74.5106 74.6342 74.9827 75.3737 75.6422 75.6820 75.8779 76.0813 76.2803 76.6684 76.7761 77.1705 77.3456 77.7520 78.0979 78.3728 78.4370 78.5387 78.7435 78.9225 79.1299 79.2142 79.6353 79.6935 79.8589 80.1070 80.2949 80.4822 80.5769 80.8531 80.9198 81.0334 81.1506 81.3823 81.5440 81.6430 82.0012 82.0481 82.2639 82.3499 82.6141 82.7464 82.8966 83.0202 83.1006 83.3027 83.5190 83.6209 83.8047 84.2732 84.4244 84.6216 84.8152 85.1227 85.2056 85.2694 85.4016 85.5016 85.7329 85.8775 85.9771 86.1180 86.3017 86.6490 86.8153 87.1265 87.1719 87.2271 87.4259 87.7276 87.8539 88.0539 88.2980 88.4790 88.5294 88.5868 88.7993 88.9072 88.9742 89.2160 89.2708 89.4518 89.5140 89.6173 89.8894 90.0032 90.0570 90.2049 90.3822 90.7059 90.7745 90.8947 91.1612 91.2641 91.3668 91.5254 91.7233 91.8262 91.9480 92.2814 92.3903 92.5688 92.9128 92.9680 93.0828 93.2272 93.3531 93.3778 93.6336 93.7421 93.9923 94.1885 94.2951 94.4341 94.9039 94.9522 95.0403 95.2063 95.3510 95.5366 95.7497 95.9323 96.0422 96.4826 96.5667 96.7637 96.9057 97.0319 97.0679 97.4133 97.5106 97.6323 97.7000 98.0127 98.1792 98.2347 98.4226 98.5987 98.8861 99.1197 99.3054 99.4723 99.6184 99.9015 100.1645 100.3790 100.4434 100.7566 100.8940 101.1683 101.3186 101.6050 101.8592 101.9337 102.2884 102.4846 102.6341 102.8192 102.8966 103.0666 103.2054 103.3437 103.4918 103.6676 103.8631 103.9469 104.0739 104.2184 104.6212 104.8761 104.9656 105.0805 105.2353 105.3405 105.5907 105.9451 106.0363 106.3919 106.5099 106.6456 106.9375 107.1347 107.1698 107.5924 107.6733 107.9778 108.0378 108.1843 108.7078 108.8947 109.0785 109.1878 109.2927 109.6712 109.9617 109.9989 110.0869 110.3759 110.4475 110.7894 111.0564 111.2902 111.4254 111.5816 111.7010 111.8401 112.1293 112.2010 112.4377 112.9112 113.1430 113.2341 113.3510 113.5829 113.8196 113.9948 114.0516 114.1525 114.2902 114.6098 114.8353 114.9887 115.3430 115.5802 115.6766 115.9099 116.0550 116.3164 116.4062 116.5821 116.6798 116.8714 117.1628 117.2300 117.4397 117.5730 117.6643 117.9505 118.0407 118.1881 118.3111 118.5649 118.6992 118.8371 118.9053 119.3341 119.4310 119.5247 119.5570 119.9718 120.0586 120.2914 120.6174 120.8208 120.9273 121.1111 121.3070 121.4381 121.6730 121.9288 121.9961 122.3390 122.5717 122.6518 123.0528 123.2150 123.3980 123.8687 124.0552 124.0854 124.3894 124.6029 125.2356 125.3580 125.5788 125.8006 126.0936 126.1786 126.4553 126.6263 126.7697 127.1564 127.6172 127.8517 128.0718 128.3709 128.8057 129.1851 129.5030 129.8245 130.0219 130.3593 130.8762 130.9959 131.1443 131.2862 131.7353 131.8655 131.9684 132.4340 132.5171 132.6348 132.8116 133.1178 133.3468 133.5575 133.7515 134.3943 134.4792 134.8418 135.1232 135.2704 135.4232 135.7381 135.9179 136.3225 136.4541 136.8368 136.9541 137.2167 137.3445 137.7178 137.9114 138.5193 138.5899 138.8448 139.0798 139.1538 139.8501 140.2899 140.9617 141.0250 141.3871 141.6980 141.9923 142.2497 142.5216 142.7985 143.1109 143.4687 143.6785 144.1187 144.5797 145.0313 145.5595 145.6921 146.2352 146.6826 146.8153 146.9852 147.4154 147.8478 148.0166 148.3644 148.8388 149.1154 149.2107 149.6752 149.7256 149.9307 150.0428 150.3504 150.8235 151.3331 151.6287 151.7443 151.9975 152.4389 152.7046 152.8001 153.2058 153.3264 153.4227 153.6656 153.8635 153.9613 154.2274 154.2602 154.3258 154.9456 155.1709 155.4949 155.6235 155.8862 156.1531 156.3378 156.6556 156.7742 157.3496 157.8604 158.0980 158.3390 158.8675 159.0705 159.2871 159.7856 160.1206 160.5015 160.6363 160.8415 161.4210 162.0933 162.7068 162.7611 163.6911 164.1282 164.4118 164.5644 165.4963 168.8060 169.1547 169.9852 171.5588 172.5066 173.1823 174.1592 177.6113 178.7262 180.6160 181.6916 187.0302 187.6890 188.4387 193.1557 194.0504 195.9633 199.5216 206.2754 208.3545 221.1709 221.8147 222.0478 222.8106 223.7235 224.1888 226.2991 227.8233 228.4934 231.0336 294.4935 295.4647 297.2995 298.0208 310.9441 314.4719 612.6083 624.4355 627.7067 634.5012 636.3505 636.8730 638.6013 640.2304 641.7079 642.1151 643.1214 643.6735 644.9075 645.0026 649.2738 653.4878 708.2272 722.0365 902.9574 1200.6036 1211.8394 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 38 39 40 41 Cl Cl O O N C C 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 H H H H H -0.064550 -0.056713 -0.266496 -0.483059 -0.192881 0.091144 -0.160454 -0.134674 -0.116364 -0.132736 -0.118710 -0.331944 -0.130372 -0.000652 0.514732 0.002122 -0.223995 -0.148233 0.086476 -0.121066 0.050106 0.067836 0.052444 0.081207 0.081610 0.086859 0.073907 0.075851 0.079840 0.047634 0.090605 0.088570 0.095527 0.088647 0.095193 0.084532 0.095076 0.110775 0.116528 0.135010 0.142700 0.147968 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 Cl Cl O O N C C 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 H H H H H 17.0645 17.0567 8.2665 8.4831 7.1929 5.9089 6.1605 6.1347 6.1164 6.1327 6.1187 6.3319 6.1304 6.0007 5.4853 5.9979 6.2240 6.1482 5.9135 6.1211 5.9499 0.9322 0.9476 0.9188 0.9184 0.9131 0.9261 0.9241 0.9202 0.9524 0.9094 0.9114 0.9045 0.9114 0.9048 0.9155 0.9049 0.8892 0.8835 0.8650 0.8573 0.8520 17.0000 17.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0645 -0.0567 -0.2665 -0.4831 -0.1929 0.0911 -0.1605 -0.1347 -0.1164 -0.1327 -0.1187 -0.3319 -0.1304 -0.0007 0.5147 0.0021 -0.2240 -0.1482 0.0865 -0.1211 0.0501 0.0678 0.0524 0.0812 0.0816 0.0869 0.0739 0.0759 0.0798 0.0476 0.0906 0.0886 0.0955 0.0886 0.0952 0.0845 0.0951 0.1108 0.1165 0.1350 0.1427 0.1480 1.2518 1.2639 2.1337 2.0131 2.8669 3.8889 3.9415 3.9460 3.8511 3.9206 3.9208 3.9581 3.8261 3.8450 4.0873 3.5175 4.0618 4.0055 3.9012 3.9927 3.9604 1.0041 1.0269 1.0144 0.9994 1.0032 1.0134 1.0072 1.0162 1.0170 1.0003 1.0002 1.0072 0.9978 1.0025 1.0201 1.0180 0.9984 1.0069 1.0376 1.0230 1.0047 1.2518 1.2639 2.1337 2.0131 2.8669 3.8889 3.9415 3.9460 3.8511 3.9206 3.9208 3.9581 3.8261 3.8450 4.0873 3.5175 4.0618 4.0055 3.9012 3.9927 3.9604 1.0041 1.0269 1.0144 0.9994 1.0032 1.0134 1.0072 1.0162 1.0170 1.0003 1.0002 1.0072 0.9978 1.0025 1.0201 1.0180 0.9984 1.0069 1.0376 1.0230 1.0047 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1097 1.1137 0.8519 1.2324 1.8658 0.9436 0.9437 0.9551 0.9374 0.9226 1.0062 0.9249 1.0154 1.0167 0.9463 0.9937 0.9956 0.9211 1.0107 1.0120 1.0121 1.0176 0.9224 0.9996 0.9939 0.9990 0.9937 0.9972 0.9398 1.0107 0.9943 0.9864 1.0022 0.9442 1.3591 1.3353 1.4139 0.9879 1.4798 0.9838 1.3195 1.3845 0.9690 0 18 1 20 2 13 2 14 3 14 4 5 4 7 4 10 5 6 5 11 5 21 6 8 6 22 6 23 7 9 7 24 7 25 8 9 8 26 8 27 9 28 9 29 10 12 10 30 10 31 11 32 11 33 11 34 12 13 12 35 12 36 13 37 13 38 14 15 15 16 15 17 16 18 16 39 17 19 17 40 18 20 19 20 19 41 -0.025115810 -1748.097833614886 -51.14738 50.02393 -1.12345 13.23222 -13.26554 -0.03332 0.06271 -0.53689 -0.47418 1.21988 3.10068