Orca 4.2.1 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 42 43 Cl O N N N C 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 H 1 2 3 3 3 4 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 5 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:5.0068,2.9955,1.3806;-2.5405,-1.6194,.9661;-1.027,-2.7788,-1.0677;.2968,-2.6119,-1.1435;-.1848,-4.6794,-.4277;-2.1507,-.7954,-.1159;-3.2957,.2506,-.3181;-.9218,.0307,.3248;-2.8635,1.4424,.5823;-1.5656,1.0331,1.2848;-1.9487,-1.7012,-1.3382;-.1294,.7302,-.7921;-4.6599,-.2984,.1062;-3.4289,.7084,-1.776;1.1542,1.3136,-.2716;-1.296,-4.0167,-.632;1.2915,2.674,-.0227;2.2409,.4843,-.0042;2.4702,3.201,.4847;3.425,.9918,.5026;.7597,-3.7768,-.7545;3.5315,2.3526,.7473;-.209,-.6232,.8417;-3.6434,1.7071,1.2978;-2.7005,2.3337,-.0293;-.9155,1.8815,1.5015;-1.7827,.5552,2.2403;-1.5863,-1.1608,-2.2098;-2.9047,-2.1537,-1.6092;-.7207,1.5248,-1.251;.1142,.0156,-1.5793;-5.4294,.4482,-.0997;-4.9312,-1.2002,-.4475;-4.703,-.5346,1.1668;-2.4967,1.074,-2.2057;-3.8061,-.083,-2.4268;-4.1468,1.5279,-1.8324;-1.7566,-2.0109,1.3622;-2.3001,-4.3847,-.4893;.4654,3.3432,-.2328;2.1585,-.5773,-.2063;2.5612,4.2621,.6713;4.262,.3369,.702;1.8178,-3.9828,-.7119; 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 Number of auxiliary basis functions 1322 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1001 ENuc 1985.5798980853 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.755e-06 Time for diagonalization 0.315 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.234 sec Total time needed 0.552 sec 17 8 7 7 7 6 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 1 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:5.0068,2.9955,1.3806;-2.5405,-1.6194,.9661;-1.027,-2.7788,-1.0677;.2968,-2.6119,-1.1435;-.1848,-4.6794,-.4277;-2.1507,-.7954,-.1159;-3.2957,.2506,-.3181;-.9218,.0307,.3248;-2.8635,1.4424,.5823;-1.5656,1.0331,1.2848;-1.9487,-1.7012,-1.3382;-.1294,.7302,-.7921;-4.6599,-.2984,.1062;-3.4289,.7084,-1.776;1.1542,1.3136,-.2716;-1.296,-4.0167,-.632;1.2915,2.674,-.0227;2.2409,.4843,-.0042;2.4702,3.201,.4847;3.425,.9918,.5026;.7597,-3.7768,-.7545;3.5315,2.3526,.7473;-.209,-.6232,.8417;-3.6434,1.7071,1.2978;-2.7005,2.3337,-.0293;-.9155,1.8815,1.5015;-1.7827,.5552,2.2403;-1.5863,-1.1608,-2.2098;-2.9047,-2.1537,-1.6092;-.7207,1.5248,-1.2511;.1142,.0156,-1.5793;-5.4294,.4482,-.0997;-4.9312,-1.2002,-.4475;-4.703,-.5346,1.1668;-2.4967,1.074,-2.2057;-3.8061,-.083,-2.4268;-4.1468,1.5279,-1.8324;-1.7566,-2.0109,1.3622;-2.3001,-4.3847,-.4893;.4654,3.3432,-.2328;2.1585,-.5773,-.2063;2.5612,4.2621,.6713;4.262,.3369,.702;1.8178,-3.9828,-.7119; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 297.6543999999998 AuxInfo=1/0/N:13,14,17,18,19,20,10,9,12,11,21,16,15,8,22,7,6,1,5,4,3,2/E:(1,2)(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,11.3,12.3,13.3,15.3,19.2,20.2/rA:44nClONN2N2CCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s3s6;s8;s7;s7;s12;s3s5;s15;s15;s17;s18;s4s5;s1s19s20;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s2;s16;s17;s18;s19;s20;s21;/rC:5.0068,2.9955,1.3806;-2.5405,-1.6194,.9661;-1.027,-2.7788,-1.0677;.2968,-2.6119,-1.1435;-.1848,-4.6794,-.4277;-2.1507,-.7954,-.1159;-3.2957,.2506,-.3181;-.9218,.0307,.3248;-2.8635,1.4424,.5823;-1.5656,1.0331,1.2848;-1.9487,-1.7012,-1.3382;-.1294,.7302,-.7921;-4.6599,-.2984,.1062;-3.4289,.7084,-1.776;1.1542,1.3136,-.2716;-1.296,-4.0167,-.632;1.2915,2.674,-.0227;2.2409,.4843,-.0042;2.4702,3.201,.4847;3.425,.9918,.5026;.7597,-3.7768,-.7545;3.5315,2.3526,.7473;-.209,-.6232,.8417;-3.6434,1.7071,1.2978;-2.7005,2.3337,-.0293;-.9155,1.8815,1.5015;-1.7827,.5552,2.2403;-1.5863,-1.1608,-2.2098;-2.9047,-2.1537,-1.6092;-.7207,1.5248,-1.251;.1142,.0156,-1.5793;-5.4294,.4482,-.0997;-4.9312,-1.2002,-.4475;-4.703,-.5346,1.1668;-2.4967,1.074,-2.2057;-3.8061,-.083,-2.4268;-4.1468,1.5279,-1.8324;-1.7566,-2.0109,1.3622;-2.3001,-4.3847,-.4893;.4654,3.3432,-.2328;2.1585,-.5773,-.2063;2.5612,4.2621,.6713;4.262,.3369,.702;1.8178,-3.9828,-.7119; -1360.82213411 1985.57989809 -3346.40203219 -5803.20888342 2456.80685123 -2716.96824193 1356.14610782 2.00344803 85.000200108298 85.000200108298 170.000400216597 -110.256711397681 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.1366 -523.7189 -395.1103 -393.3040 -392.3253 -281.6435 -281.5949 -281.3907 -281.2269 -281.0171 -280.3212 -280.1264 -280.0576 -280.0314 -280.0142 -279.9686 -279.8846 -279.8561 -279.6259 -279.5954 -279.5416 -279.3358 -260.4368 -199.2718 -199.0406 -199.0340 -33.2178 -31.7024 -28.2049 -27.6273 -26.7560 -26.4055 -26.1420 -24.8646 -23.9122 -23.8522 -23.6531 -22.2968 -22.0071 -21.3568 -20.6940 -20.4028 -20.0067 -19.4883 -19.2018 -18.7004 -17.8977 -17.7666 -16.9843 -16.9274 -16.4570 -16.2165 -15.8594 -15.6097 -15.3919 -15.3606 -14.7836 -14.6630 -14.4656 -14.4601 -14.2518 -14.1605 -14.0035 -13.7460 -13.5978 -13.2483 -13.1414 -12.7867 -12.6952 -12.4449 -12.3090 -11.9553 -11.8174 -11.7066 -11.5656 -11.2948 -11.2367 -11.1240 -11.0520 -10.8671 -10.4646 -10.2850 -9.9140 -9.5964 -8.8278 1.4034 1.4997 1.9841 2.6464 2.8355 2.9952 3.2759 3.4992 3.7149 3.8116 4.0021 4.0867 4.2366 4.4475 4.5789 4.7300 4.8533 4.9480 4.9806 5.2030 5.2664 5.3753 5.4915 5.6662 5.7968 5.8905 5.9404 6.0292 6.1441 6.2532 6.2794 6.5423 6.8865 6.9986 7.1677 7.2142 7.4482 7.5308 7.6315 7.8098 7.9825 8.0079 8.0899 8.2467 8.3260 8.5305 8.6495 8.8555 8.8779 9.0651 9.1300 9.2299 9.2938 9.4510 9.6035 9.8123 9.9676 10.0030 10.1509 10.2974 10.4833 10.5307 10.6015 10.7236 10.8627 11.0351 11.2314 11.4767 11.4854 11.5928 11.7192 11.7679 11.8795 12.0046 12.0624 12.3845 12.3898 12.5116 12.6207 12.7032 12.7723 12.8273 12.8873 13.0421 13.2060 13.2531 13.3788 13.4461 13.4844 13.5345 13.6146 13.8769 13.9502 14.0209 14.1612 14.3310 14.4671 14.4999 14.5319 14.5894 14.7463 14.7749 14.9799 15.0176 15.1083 15.1664 15.2670 15.4065 15.4871 15.6000 15.7791 15.9014 16.0483 16.1461 16.2783 16.4038 16.4952 16.6194 16.7049 16.7700 16.9723 17.1314 17.2496 17.3604 17.4433 17.7054 17.7553 17.9075 18.0342 18.1271 18.3259 18.5265 18.6723 18.7574 19.1848 19.2376 19.3715 19.6396 19.7985 19.8413 20.1436 20.2882 20.5054 20.5635 20.6170 20.8165 20.9494 21.0910 21.1438 21.5429 21.7307 21.8149 21.9458 22.2068 22.3452 22.5257 22.6118 22.6661 22.8356 23.1124 23.3197 23.5691 23.6360 23.7305 23.8977 24.1823 24.2512 24.4393 24.6102 24.7580 24.9164 25.1802 25.2260 25.5647 25.7232 25.8618 25.9180 26.1483 26.2771 26.3505 26.4967 26.8886 26.9887 27.3244 27.4599 27.6099 27.6558 27.7514 28.1368 28.1833 28.4902 28.7190 28.8459 29.0855 29.2595 29.3565 29.4946 29.6207 29.7361 29.8743 30.0046 30.0422 30.2246 30.4563 30.6152 30.7580 30.9439 31.0051 31.1376 31.4032 31.4549 31.5746 31.7171 31.9903 32.1691 32.3124 32.5825 32.8127 32.9565 33.1693 33.2372 33.3604 33.5568 33.6405 33.7646 33.9804 34.0472 34.2700 34.4554 34.7711 34.8825 34.9972 35.2932 35.3994 35.4341 35.6491 35.8441 36.0010 36.0895 36.2295 36.6279 36.7960 37.0228 37.1168 37.2385 37.3211 37.4361 37.6893 37.7937 37.9456 38.0958 38.2240 38.2662 38.3520 38.5190 38.7595 38.8984 39.1919 39.2933 39.3794 39.5027 39.6909 39.8575 40.0338 40.0499 40.2629 40.3885 40.6057 40.8399 40.9160 41.1662 41.3929 41.7202 41.7800 41.9107 41.9710 42.1451 42.2767 42.4371 42.8190 42.8367 42.9990 43.1093 43.1877 43.3096 43.5582 43.7694 43.8339 44.0048 44.1720 44.2869 44.4537 44.5499 44.6713 44.7767 45.0480 45.0670 45.3000 45.5169 45.6036 45.7110 46.0693 46.1714 46.2446 46.3510 46.5402 46.7481 46.9313 47.2086 47.2593 47.4257 47.5630 47.7781 47.8301 47.9960 48.3059 48.3631 48.6027 48.9393 49.0817 49.1348 49.3481 49.4360 49.6584 49.8389 50.0818 50.2012 50.3196 50.5217 50.5880 50.8459 51.1432 51.2460 51.4326 51.4773 51.6939 51.9087 52.1847 52.3973 52.4432 52.7226 52.9735 53.1716 53.4967 53.7876 54.0480 54.4018 54.5625 54.6825 55.0603 55.6185 55.7732 56.0569 56.3407 56.4168 56.7152 57.1495 57.3967 57.6403 57.8833 58.0750 58.2477 58.4543 58.7133 58.7486 59.0385 59.2070 59.5993 59.7328 59.7825 60.0397 60.1523 60.2128 60.7216 61.0227 61.3645 61.5507 61.8456 62.0149 62.4220 62.8447 62.9776 63.1224 63.3342 63.7121 63.8930 64.0750 64.1144 64.6441 64.8490 65.1007 65.2160 65.3941 65.7125 65.7896 65.9551 66.1392 66.3870 66.7441 67.0014 67.1376 67.3641 67.5504 67.8669 68.3372 68.5587 68.9745 69.2259 70.0469 70.1746 70.3397 70.9545 71.1332 71.3194 71.4825 72.0167 72.0832 72.3834 72.8045 72.8998 73.3553 73.4815 73.5923 73.7976 73.9782 74.4069 74.6165 74.9095 74.9604 75.3159 75.7356 75.8650 76.1959 76.2788 76.5480 76.6848 76.8050 77.1496 77.4202 77.5629 77.7142 77.8313 77.9915 78.4282 78.5468 78.7985 78.8609 78.9614 79.1397 79.2851 79.4484 79.7387 79.8094 79.9436 80.0867 80.3192 80.5228 80.7718 81.0201 81.1902 81.2411 81.4750 81.5073 81.6219 81.9748 82.1112 82.1978 82.4949 82.6291 82.8613 82.9500 83.0717 83.1008 83.2209 83.3425 83.4702 83.6985 83.8082 84.1857 84.2722 84.4000 84.6081 84.6843 84.8376 85.1165 85.1569 85.2409 85.3844 85.4537 85.5452 85.9002 86.0860 86.2333 86.2851 86.4202 86.6764 87.0438 87.1552 87.4467 87.6624 87.7082 87.9629 88.1760 88.2296 88.4978 88.5638 88.7588 88.8977 89.1663 89.3058 89.4929 89.6943 89.7920 89.8363 89.8864 90.0378 90.1363 90.1827 90.2769 90.5523 90.8439 90.9031 91.1878 91.3374 91.4883 91.5375 91.7938 91.9251 92.1312 92.2601 92.4733 92.5245 92.7510 92.8418 92.9973 93.2109 93.3647 93.4415 93.4676 93.6943 93.8055 94.0136 94.2040 94.4118 94.6117 94.7509 94.8570 94.9818 95.2826 95.5736 95.6322 95.8135 95.9582 96.1299 96.2925 96.6517 96.7953 97.0098 97.1370 97.3378 97.4482 97.5898 97.7329 97.8832 98.0391 98.1589 98.2090 98.4825 98.6117 98.9586 98.9695 99.2414 99.4817 99.5630 99.6820 99.7950 99.8936 100.1005 100.1935 100.2702 100.5257 100.6900 100.8381 101.0097 101.2228 101.5145 101.7305 101.7779 101.9735 102.0167 102.3795 102.6918 102.8123 103.1346 103.2071 103.3005 103.3975 103.6012 103.8346 103.8758 104.0996 104.1775 104.4282 104.6615 104.9141 105.0595 105.2338 105.2782 105.4959 105.7584 105.9422 106.1126 106.2468 106.4764 106.5182 106.5521 106.6995 106.8826 107.1473 107.2638 107.4766 107.6447 107.9828 108.3512 108.4982 108.5931 108.7024 108.7819 109.0921 109.1244 109.3356 109.4046 109.4995 109.7028 109.8876 110.0007 110.2222 110.3779 110.7376 110.8673 111.0009 111.2494 111.3424 111.4320 111.4929 111.8422 112.2892 112.4730 112.5967 112.8276 112.9765 113.1364 113.2576 113.4963 113.5726 113.8474 113.9333 114.1557 114.3205 114.5015 114.5729 114.7972 114.9730 115.2676 115.3152 115.5880 115.8255 116.2759 116.3495 116.4543 116.6280 116.7092 116.7704 116.9250 117.1304 117.3865 117.6474 117.7914 117.9968 118.0986 118.2535 118.3657 118.4974 118.6731 118.9301 119.1218 119.2723 119.3770 119.5192 119.7634 119.9002 120.2615 120.3485 120.6452 120.8405 120.9227 121.0639 121.3036 121.4692 121.5491 121.7198 121.9793 122.2884 122.4966 122.7598 122.8146 122.9465 123.1577 123.3568 123.7686 123.8714 124.2669 124.3749 124.9852 125.1398 125.3689 125.5178 126.0246 126.3620 126.4225 126.8912 126.9757 127.3890 127.6057 127.9695 128.2551 128.3576 128.4756 128.8325 129.3051 129.3598 129.4814 129.6587 129.9904 130.0604 130.2166 130.3301 130.4991 130.8131 131.2453 131.3216 131.4786 131.6645 131.8321 132.0084 132.2282 132.3337 132.5419 132.8635 133.0939 133.1220 133.3699 133.4371 133.7752 133.9290 134.2392 134.3715 134.4981 134.9816 135.1849 135.3050 135.5029 135.8477 136.1227 136.2083 136.3962 136.6596 136.8908 137.0488 137.3938 137.6584 137.8775 138.0088 138.3186 138.4745 138.7140 138.9355 139.1488 139.3697 139.7119 139.7939 139.9451 140.0612 140.3645 140.6463 140.9049 140.9847 141.1919 141.6457 141.9898 142.2455 142.6491 143.0030 143.1613 143.2138 143.7428 143.7751 144.1950 144.3080 144.9166 145.0746 145.4875 145.6182 146.0641 146.1386 146.4447 146.5138 146.8253 147.0564 147.2787 147.3519 147.5818 147.6131 148.0255 148.1381 148.3902 148.5894 148.9352 149.0486 149.3064 149.6049 149.7766 150.2005 150.5622 150.6522 151.1311 151.4175 151.4590 151.8510 151.9364 152.3961 152.7329 152.9320 153.3803 153.4461 154.0149 154.1191 154.2492 154.7193 154.9016 155.4344 155.8320 155.9218 156.2952 156.3738 156.8889 157.0434 157.1232 157.3803 157.7219 157.9029 158.0799 158.4743 158.8629 159.1000 159.4383 159.5960 159.8814 160.1919 160.6530 161.0132 161.4847 161.6026 162.1049 163.1837 163.4400 163.7232 164.0434 165.3101 167.4877 170.0635 171.0036 171.4264 172.7052 176.2930 178.9007 181.5359 183.0911 185.2968 186.2150 189.8948 194.0961 196.4586 197.5584 205.1293 209.0124 221.7607 223.1295 223.6141 227.5113 229.7724 295.0251 297.6000 312.7393 617.0052 626.8669 627.3925 630.0200 634.0614 635.3337 637.1976 638.0277 640.1191 641.1755 642.7131 643.6419 645.9523 648.7418 649.3490 652.0396 656.1179 712.9954 879.2345 884.1288 903.4327 1214.2372 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 42 43 Cl O N N N C 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 H -0.086286 -0.358028 0.144071 -0.355184 -0.328862 0.398445 0.084405 0.038860 -0.179869 -0.216877 -0.244410 -0.168724 -0.301977 -0.363477 0.048328 0.017815 -0.231711 -0.205750 -0.118125 -0.136036 0.078956 0.088368 0.069252 0.076342 0.077696 0.094528 0.085187 0.133554 0.117401 0.097946 0.114531 0.095126 0.079529 0.104312 0.107290 0.090572 0.101559 0.181926 0.151036 0.117587 0.131534 0.118837 0.118427 0.131894 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 Cl O N N N C 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 H 17.0863 8.3580 6.8559 7.3552 7.3289 5.6016 5.9156 5.9611 6.1799 6.2169 6.2444 6.1687 6.3020 6.3635 5.9517 5.9822 6.2317 6.2058 6.1181 6.1360 5.9210 5.9116 0.9307 0.9237 0.9223 0.9055 0.9148 0.8664 0.8826 0.9021 0.8855 0.9049 0.9205 0.8957 0.8927 0.9094 0.8984 0.8181 0.8490 0.8824 0.8685 0.8812 0.8816 0.8681 17.0000 8.0000 7.0000 7.0000 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 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 1.0000 -0.0863 -0.3580 0.1441 -0.3552 -0.3289 0.3984 0.0844 0.0389 -0.1799 -0.2169 -0.2444 -0.1687 -0.3020 -0.3635 0.0483 0.0178 -0.2317 -0.2058 -0.1181 -0.1360 0.0790 0.0884 0.0693 0.0763 0.0777 0.0945 0.0852 0.1336 0.1174 0.0979 0.1145 0.0951 0.0795 0.1043 0.1073 0.0906 0.1016 0.1819 0.1510 0.1176 0.1315 0.1188 0.1184 0.1319 1.2205 2.0887 3.2882 2.8249 3.0693 3.7292 3.8502 3.9075 3.8959 4.0224 3.9419 3.7388 3.9614 3.9410 3.6123 4.0950 4.0013 4.0109 4.0201 4.0425 4.0251 3.9170 1.0220 1.0153 1.0053 1.0146 1.0295 0.9941 1.0059 1.0132 1.0333 0.9997 1.0102 1.0141 0.9997 1.0014 1.0061 1.0538 1.0044 1.0088 1.0151 1.0129 1.0145 1.0013 1.2205 2.0887 3.2882 2.8249 3.0693 3.7292 3.8502 3.9075 3.8959 4.0224 3.9419 3.7388 3.9614 3.9410 3.6123 4.0950 4.0013 4.0109 4.0201 4.0425 4.0251 3.9170 1.0220 1.0153 1.0053 1.0146 1.0295 0.9941 1.0059 1.0132 1.0333 0.9997 1.0102 1.0141 0.9997 1.0014 1.0061 1.0538 1.0044 1.0088 1.0151 1.0129 1.0145 1.0013 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 1.0000 0.9664 1.0065 1.0057 0.8663 1.3203 0.1115 1.5858 1.6085 1.3843 0.9374 1.0164 0.7915 0.9212 0.9442 0.9166 0.9541 0.8111 0.9952 0.9336 1.0039 1.0299 1.0222 0.9990 1.0182 1.0344 0.8086 1.0296 1.0144 0.9967 0.9824 0.9886 0.9980 0.9884 1.0003 1.3268 1.3674 0.9628 1.4621 0.9925 1.4879 0.9672 1.4058 0.9728 1.3880 0.9736 0.9752 0 21 1 5 1 37 2 3 2 10 2 15 3 15 3 20 4 15 4 20 5 6 5 7 5 10 6 8 6 12 6 13 7 9 7 11 7 22 8 9 8 23 8 24 9 25 9 26 10 27 10 28 11 14 11 29 11 30 12 31 12 32 12 33 13 34 13 35 13 36 14 16 14 17 15 38 16 18 16 39 17 19 17 40 18 21 18 41 19 21 19 42 20 43 -0.025746568 -1360.847880674387 -37.54254 36.25725 -1.28529 -1.76771 2.21038 0.44267 -6.93196 6.46564 -0.46632 1.43714 3.65293