Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 38 39 40 41 Cl N N N N C C 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 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.3731,-.1448,1.0772;.4958,1.6016,.3823;1.5694,2.2369,.8729;.3461,3.7215,-.1464;.6006,.2419,-2.8375;1.188,-.6419,-.4511;.9007,-2.1658,-.3497;.2637,.1682,.4937;2.6435,-.3593,-.0888;-.3569,-2.6881,-1.0511;-1.6436,-2.0952,-.5483;.8874,-.1725,-1.8042;3.5412,.2037,-.9879;3.0801,-.6533,1.2056;-2.0908,-2.3682,.7429;-2.3965,-1.2294,-1.3367;4.8468,.4776,-.5994;4.3822,-.3719,1.5931;-.2235,2.5336,-.2342;5.2695,.1995,.6899;-3.2342,-1.7737,1.2497;-3.546,-.6264,-.844;1.4549,3.515,.5341;-3.9555,-.8939,.4537;.878,-2.4321,.7102;1.7689,-2.6764,-.7694;-.786,.017,.2539;.4073,-.1316,1.5311;-.3676,-3.7711,-.9067;-.2687,-2.5344,-2.1282;3.2368,.4327,-2.0013;2.4175,-1.1278,1.9208;2.3262,1.7241,1.3179;-2.0881,-1.0215,-2.3543;5.5346,.9072,-1.3151;4.7071,-.6154,2.5958;-1.1573,2.3071,-.7272;6.2868,.4124,.9884;-3.5746,-2.0031,2.2501;-4.13,.0319,-1.4731;2.1886,4.2602,.8008;-1.5464,-3.068,1.3673; 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 1376 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 176 Dim 1007 ENuc 2137.1593370933 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 1 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 6.432e-06 Time for diagonalization 0.547 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.221 sec Total time needed 0.778 sec 17 7 7 7 7 6 6 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 1 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.3731,-.1448,1.0772;.4958,1.6016,.3823;1.5694,2.2369,.8729;.3461,3.7215,-.1464;.6006,.2419,-2.8375;1.188,-.6419,-.4511;.9007,-2.1658,-.3497;.2637,.1682,.4937;2.6435,-.3593,-.0888;-.3569,-2.6881,-1.0511;-1.6436,-2.0952,-.5483;.8874,-.1725,-1.8042;3.5412,.2037,-.9879;3.0801,-.6533,1.2056;-2.0908,-2.3682,.743;-2.3965,-1.2294,-1.3367;4.8468,.4776,-.5994;4.3822,-.3719,1.5931;-.2235,2.5336,-.2342;5.2695,.1995,.6899;-3.2342,-1.7737,1.2497;-3.546,-.6264,-.844;1.4549,3.515,.5341;-3.9555,-.8939,.4537;.878,-2.4321,.7102;1.7689,-2.6764,-.7694;-.786,.017,.2539;.4073,-.1316,1.5311;-.3676,-3.7711,-.9067;-.2687,-2.5344,-2.1282;3.2368,.4327,-2.0013;2.4175,-1.1278,1.9208;2.3262,1.7241,1.3179;-2.0881,-1.0215,-2.3543;5.5346,.9072,-1.3151;4.7071,-.6154,2.5958;-1.1573,2.3071,-.7272;6.2868,.4124,.9884;-3.5746,-2.0031,2.2501;-4.13,.0319,-1.4731;2.1886,4.2602,.8008;-1.5464,-3.068,1.3673; 1 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 8 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2/rA:42nClNNN2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s3;s16;s17;s18;s19;s20;s21;s22;s23;s15;/rC:-5.3731,-.1448,1.0772;.4958,1.6016,.3823;1.5694,2.2369,.8729;.3461,3.7215,-.1464;.6006,.2419,-2.8375;1.188,-.6419,-.4511;.9007,-2.1658,-.3497;.2637,.1682,.4937;2.6435,-.3593,-.0888;-.3569,-2.6881,-1.0511;-1.6436,-2.0952,-.5483;.8874,-.1725,-1.8042;3.5412,.2037,-.9879;3.0801,-.6533,1.2056;-2.0908,-2.3682,.7429;-2.3965,-1.2294,-1.3367;4.8468,.4776,-.5994;4.3822,-.3719,1.5931;-.2235,2.5336,-.2342;5.2695,.1995,.6899;-3.2342,-1.7737,1.2497;-3.546,-.6264,-.844;1.4549,3.515,.5341;-3.9555,-.8939,.4537;.878,-2.4321,.7102;1.7689,-2.6764,-.7694;-.786,.017,.2539;.4073,-.1316,1.5311;-.3676,-3.7711,-.9067;-.2687,-2.5344,-2.1282;3.2368,.4327,-2.0013;2.4175,-1.1278,1.9208;2.3262,1.7241,1.3179;-2.0881,-1.0215,-2.3543;5.5346,.9072,-1.3151;4.7071,-.6154,2.5958;-1.1573,2.3071,-.7272;6.2868,.4124,.9884;-3.5746,-2.0031,2.2501;-4.13,.0319,-1.4731;2.1886,4.2602,.8008;-1.5464,-3.068,1.3673; -1413.87395722 2137.15933709 -3551.03329431 -6151.06056618 2600.02727187 -2822.93004828 1409.05609106 2.00341922 88.000051933731 88.000051933731 176.000103867462 -115.514640599590 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 1001 1002 1003 1004 1005 1006 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 -2767.6473 -400.6576 -400.4329 -397.3625 -396.0685 -286.9607 -286.8579 -285.9137 -285.5353 -284.2618 -284.2207 -284.1624 -283.7339 -283.7124 -283.5434 -283.5240 -283.4199 -283.3753 -283.1030 -283.0351 -282.8986 -282.8804 -282.8784 -282.8428 -262.9170 -201.7569 -201.5155 -201.5045 -39.0820 -33.6692 -32.5825 -31.7407 -30.8564 -30.4405 -29.8444 -29.0433 -27.9262 -27.5704 -27.3741 -26.7407 -26.4851 -26.2187 -25.7195 -25.3861 -24.0181 -23.5722 -23.2492 -22.9733 -22.8079 -21.9467 -21.8223 -21.5170 -21.1823 -20.9473 -19.9958 -19.7231 -19.6042 -19.4208 -19.1208 -18.8195 -18.6068 -18.3814 -18.1067 -17.9756 -17.8965 -17.5854 -17.2595 -17.2109 -16.6920 -16.4799 -16.3473 -16.2755 -16.1749 -15.8838 -15.7473 -15.6505 -15.5952 -15.5685 -15.3486 -15.0840 -14.9234 -14.8264 -14.2702 -13.5767 -13.1857 -13.0486 -12.5415 -11.6607 -3.5766 -2.3471 -2.1370 -1.6385 -1.5314 -1.4425 -0.9422 -0.7248 -0.5406 -0.2384 0.1151 0.4576 0.5360 0.6425 0.8646 0.9357 1.1098 1.3207 1.4346 1.5698 1.7813 1.8259 1.9584 2.1589 2.2667 2.3889 2.3943 2.6520 2.6962 2.8412 2.8783 2.9540 2.9704 3.2564 3.3687 3.4943 3.7716 3.8678 4.0359 4.1875 4.3251 4.4796 4.6398 4.8276 4.8502 4.9836 5.0444 5.1239 5.2519 5.3768 5.5103 5.6946 5.8327 5.8977 6.0122 6.0930 6.1831 6.3782 6.4438 6.5807 6.7815 6.8861 7.0451 7.1352 7.1996 7.3436 7.3836 7.4540 7.5263 7.6949 7.7569 7.9686 8.1380 8.1996 8.4413 8.6591 8.7068 8.8840 8.9021 8.9871 9.0189 9.2058 9.2590 9.3052 9.3954 9.4855 9.5201 9.7021 9.7943 9.9763 10.1032 10.1732 10.2261 10.3964 10.5390 10.5778 10.6647 10.7206 10.8153 10.9360 11.0582 11.1337 11.2536 11.2622 11.3184 11.3625 11.5484 11.6806 11.7233 11.8267 11.9391 12.1302 12.2236 12.3230 12.4518 12.4628 12.5374 12.6563 12.7189 12.8484 12.8969 13.0079 13.2008 13.3212 13.5171 13.6018 13.7583 13.8858 14.0357 14.1986 14.3915 14.6606 14.9179 15.0020 15.1558 15.2435 15.2906 15.5164 15.5881 15.8791 15.9492 16.1631 16.2614 16.3610 16.4279 16.6026 16.9030 17.0175 17.1672 17.3466 17.4204 17.6224 17.7153 17.8367 17.9914 18.0990 18.3018 18.4268 18.5170 18.7066 18.8450 19.0286 19.1364 19.2385 19.3783 19.4185 19.5539 19.6962 19.8959 20.0178 20.1702 20.4735 20.5513 20.7746 20.9035 21.0900 21.3025 21.4687 21.5376 21.6797 21.7459 21.8790 21.9867 22.5009 22.6712 22.8981 22.9256 23.1624 23.2238 23.3787 23.5778 23.7619 23.9620 24.0018 24.0972 24.1423 24.3450 24.4257 24.7755 24.8880 25.0955 25.3381 25.5174 25.7244 25.7966 25.9479 26.1824 26.2102 26.2980 26.6103 26.7222 26.9333 27.0814 27.2391 27.4923 27.5905 27.6630 27.9084 28.0668 28.1360 28.3271 28.4475 28.6419 28.7337 28.9091 29.0487 29.1612 29.3800 29.4866 29.7419 29.8264 30.0634 30.2559 30.2878 30.4416 30.6900 30.7791 30.8867 31.1284 31.2230 31.5344 31.7394 31.9186 32.1498 32.2070 32.3985 32.5865 32.6156 32.8253 32.8955 33.0650 33.1944 33.3464 33.3863 33.6682 33.8401 34.0268 34.3104 34.3926 34.6665 34.7324 34.8876 35.0355 35.0634 35.2273 35.3036 35.5491 35.6630 35.6885 35.7945 35.9156 36.1529 36.3854 36.4087 36.5510 36.7546 36.7974 37.0299 37.1722 37.2755 37.3770 37.5426 37.6164 37.8137 38.0167 38.0556 38.1359 38.2946 38.3742 38.6927 38.9873 39.1401 39.2610 39.3570 39.4280 39.7077 39.8242 39.8795 40.3128 40.3480 40.6699 40.7018 40.8081 41.0129 41.0798 41.3766 41.4656 41.4906 41.6336 41.8629 41.9601 42.2678 42.3656 42.3888 42.5653 42.8567 43.1514 43.2121 43.4423 43.5439 43.7386 43.8826 44.0436 44.1317 44.4608 44.6758 44.8555 44.9763 45.1752 45.3501 45.5698 45.8088 45.8269 45.9649 46.2073 46.3561 46.7658 46.8780 46.9175 47.2414 47.4757 47.8324 47.9601 48.1249 48.2532 48.4814 48.6465 48.7282 49.1243 49.4286 49.6252 49.7130 50.0480 50.1734 50.3009 50.4672 50.4871 50.6067 51.0183 51.2893 51.4926 51.7470 51.9585 52.0448 52.2329 52.4286 52.5384 53.2364 53.4244 53.5019 53.6350 53.7384 54.1539 54.4246 54.6947 55.0798 55.4181 55.6529 55.7521 55.9008 56.2085 56.4017 56.5607 56.6867 56.9467 57.1284 57.2690 57.3028 57.5941 57.8187 57.9067 58.4832 58.5363 58.9089 59.1632 59.6015 59.8446 60.0507 60.4385 60.6404 60.8501 61.1241 61.4143 61.7053 61.8374 62.0343 62.3929 62.6404 62.6969 62.8061 63.0752 63.1655 63.3708 63.6943 63.8319 63.9507 63.9864 64.3241 64.5904 65.0970 65.4090 65.6600 65.6950 65.9378 66.4007 66.8261 67.2477 67.8397 68.0085 68.1316 68.2873 68.7323 68.9513 69.3041 69.6452 69.7191 69.9268 70.1320 70.4257 70.5138 70.6276 71.3710 71.4368 71.6774 71.8201 72.0825 72.3523 72.5614 72.6016 72.8557 73.1060 73.2781 73.4053 74.0732 74.1403 74.1589 74.3193 74.4857 74.6293 74.9218 75.0208 75.1017 75.3375 75.4795 75.7567 75.8111 75.9992 76.1963 76.3719 76.5165 76.7099 76.8134 77.0132 77.0656 77.3048 77.4361 77.4888 77.6268 77.9169 78.1234 78.2794 78.4716 78.6972 78.7611 78.9370 79.0954 79.2690 79.6517 79.6603 79.7150 79.8105 79.9018 80.2471 80.3886 80.6967 80.8657 80.9146 81.0232 81.1175 81.4080 81.5168 81.6869 81.8960 82.0601 82.2343 82.3263 82.3958 82.5467 82.6513 82.7639 82.8713 82.9246 83.1306 83.3464 83.4856 83.5222 83.5717 83.8078 83.9325 84.1074 84.2841 84.4964 84.6121 84.6856 84.9334 85.1399 85.2641 85.4921 85.5998 85.8085 85.9897 86.0836 86.2347 86.3814 86.5387 86.6055 86.6913 87.0221 87.0644 87.1150 87.2635 87.4705 87.5446 87.6335 87.7212 87.9905 88.1016 88.3146 88.4122 88.6396 88.8036 88.9451 89.2826 89.3501 89.5050 89.6368 89.7845 89.9827 90.0800 90.1851 90.2232 90.4335 90.4872 90.6798 90.9332 91.0031 91.1781 91.2826 91.4004 91.5142 91.8630 91.9239 92.0935 92.1331 92.3550 92.5752 92.7651 92.8247 92.9787 93.1260 93.3944 93.6731 93.8515 94.0017 94.1508 94.3604 94.4092 94.6153 94.8455 95.0685 95.2648 95.4481 95.5370 95.6992 95.8508 95.8900 96.1004 96.2183 96.3630 96.5565 96.7235 97.1080 97.2081 97.4480 97.5749 97.7091 97.9165 98.0860 98.1497 98.5048 98.5964 98.9322 99.1004 99.3995 99.6358 99.7195 100.1187 100.2332 100.4567 100.5745 100.7235 100.9324 101.0299 101.2490 101.4286 101.5815 101.7761 101.8424 102.0743 102.1813 102.2896 102.3583 102.5822 102.7805 103.0007 103.1271 103.2696 103.4173 103.5766 103.6593 103.8742 103.8771 104.2088 104.3396 104.3713 104.5490 104.6672 105.0327 105.1413 105.3102 105.3892 105.4709 105.6032 105.8178 106.1451 106.2094 106.2528 106.5851 106.6904 106.8936 107.0668 107.4170 107.5431 107.6394 107.6810 107.8613 108.0054 108.2591 108.3470 108.4566 108.5261 108.9792 109.4539 109.4812 109.8588 110.1103 110.2554 110.2639 110.4465 110.6695 111.0673 111.2146 111.4361 111.5820 111.9741 112.0700 112.1754 112.4450 112.8610 112.9982 113.0744 113.1623 113.5788 113.6766 113.9774 114.1894 114.2209 114.3991 114.6280 114.6526 114.8129 114.9963 115.1435 115.4064 115.5817 115.7849 116.0032 116.1459 116.1735 116.3075 116.5649 116.7313 116.8111 116.8956 116.9604 117.3153 117.4736 117.6472 117.8212 117.8859 118.2419 118.4826 118.6782 118.7958 118.9294 119.1847 119.4178 119.7400 120.0708 120.1866 120.2999 120.4370 120.8893 121.3365 121.7472 122.2065 122.5169 122.7173 122.8553 123.2382 123.5582 123.6457 123.7361 124.0955 124.2475 124.4397 124.7579 124.9177 125.1607 125.3986 125.5330 126.0041 126.1785 126.3241 126.7356 126.8173 126.8651 126.9473 127.1385 127.5041 127.7266 128.0024 128.3466 128.4834 128.8078 128.9440 129.1051 129.1972 129.2950 129.4556 129.7049 130.2090 130.2989 130.4566 130.5344 130.8869 130.9342 131.2372 131.5542 131.7672 131.7796 132.3884 132.5404 132.9240 132.9439 133.2281 133.3545 133.7031 133.9660 134.1925 134.5920 134.8517 135.0558 135.2067 135.3558 135.6783 135.7760 136.0990 136.2001 136.2734 136.9373 137.0873 137.2192 137.4852 137.7375 138.1386 138.2084 139.1435 139.3415 139.3631 140.4387 140.7383 140.9492 141.0827 141.3988 141.6368 142.2112 142.3686 142.5645 142.8065 142.9530 143.3456 143.5828 144.1212 144.5942 145.0136 145.1771 145.4051 145.5854 145.6275 145.8595 146.2259 146.5790 146.7705 147.0515 147.3490 147.7902 147.9507 148.2595 148.7371 149.1155 149.2546 149.4483 149.8208 150.1148 150.5164 151.2488 151.8272 152.1349 152.6177 152.9945 153.3886 153.4908 154.1176 154.4180 154.6695 154.8213 154.9013 155.2138 155.5519 155.7829 156.0894 156.3157 156.5208 157.9057 158.2431 158.5478 159.1627 159.5320 160.0606 160.7067 161.2184 162.1533 163.3599 163.9652 164.7493 166.6291 167.7131 168.5133 168.7534 170.5807 172.6707 175.8811 181.2492 184.1463 187.2858 193.7983 219.3375 220.6423 221.4857 225.0795 227.4921 292.7247 295.1917 310.4198 616.1557 619.7899 625.7897 626.3961 630.3294 631.3081 631.6027 632.2930 632.9368 634.0346 634.1099 635.3363 637.6179 639.1461 641.7223 643.7420 644.2212 652.5423 655.5738 711.8739 876.1619 879.9634 889.5980 901.1575 1.0000000 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 N N N N C C 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 -0.031666 0.078474 -0.063863 -0.268335 0.052812 0.849267 -0.236040 -0.213655 -0.296012 -0.107652 0.092466 -0.509908 -0.121981 -0.289791 -0.251384 -0.222513 -0.097441 -0.138497 0.184911 -0.104910 -0.085712 -0.138753 0.185393 0.052051 0.108278 0.129377 0.116433 0.171025 0.124348 0.113273 0.151305 0.133376 0.241223 0.138504 0.157626 0.157848 0.181521 0.158574 0.140668 0.145700 0.189221 0.124441 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 N N N N C C 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 17.0317 6.9215 7.0639 7.2683 6.9472 5.1507 6.2360 6.2137 6.2960 6.1077 5.9075 6.5099 6.1220 6.2898 6.2514 6.2225 6.0974 6.1385 5.8151 6.1049 6.0857 6.1388 5.8146 5.9479 0.8917 0.8706 0.8836 0.8290 0.8757 0.8867 0.8487 0.8666 0.7588 0.8615 0.8424 0.8422 0.8185 0.8414 0.8593 0.8543 0.8108 0.8756 17.0000 7.0000 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 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 -0.0317 0.0785 -0.0639 -0.2683 0.0528 0.8493 -0.2360 -0.2137 -0.2960 -0.1077 0.0925 -0.5099 -0.1220 -0.2898 -0.2514 -0.2225 -0.0974 -0.1385 0.1849 -0.1049 -0.0857 -0.1388 0.1854 0.0521 0.1083 0.1294 0.1164 0.1710 0.1243 0.1133 0.1513 0.1334 0.2412 0.1385 0.1576 0.1578 0.1815 0.1586 0.1407 0.1457 0.1892 0.1244 1.2767 3.3723 3.4633 3.0738 3.0523 3.1257 3.9065 3.8830 3.5561 3.8128 3.4804 3.9984 3.9207 3.9983 4.0059 3.9170 3.9578 3.9980 3.9865 3.9367 3.9408 3.9486 3.9568 4.0003 1.0019 1.0086 1.0650 0.9927 1.0042 1.0090 1.0158 1.0216 0.9889 1.0146 0.9970 0.9983 0.9882 0.9949 1.0072 1.0069 0.9787 1.0140 1.2767 3.3723 3.4633 3.0738 3.0523 3.1257 3.9065 3.8830 3.5561 3.8128 3.4804 3.9984 3.9207 3.9983 4.0059 3.9170 3.9578 3.9980 3.9865 3.9367 3.9408 3.9486 3.9568 4.0003 1.0019 1.0086 1.0650 0.9927 1.0042 1.0090 1.0158 1.0216 0.9889 1.0146 0.9970 0.9983 0.9882 0.9949 1.0072 1.0069 0.9787 1.0140 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0999 0.9988 0.8651 1.3775 1.3682 0.9215 1.4770 1.4879 2.9857 0.8637 0.7240 0.7795 0.7947 0.9119 0.9945 0.9917 0.9831 0.9945 0.1006 1.3456 1.2973 0.8468 1.0114 1.0297 1.3254 1.2966 1.4472 0.9680 1.5114 1.0093 1.4591 1.0039 1.4400 0.9953 1.4344 0.9694 1.4114 0.9704 0.9452 0.9681 1.3809 0.9691 1.3845 0.9778 0.9423 0 23 1 2 1 7 1 18 2 22 2 32 3 18 3 22 4 11 5 6 5 7 5 8 5 11 6 9 6 24 6 25 7 26 7 27 8 11 8 12 8 13 9 10 9 28 9 29 10 14 10 15 12 16 12 30 13 17 13 31 14 20 14 41 15 21 15 33 16 19 16 34 17 19 17 35 18 36 19 37 20 23 20 38 21 23 21 39 22 40 -0.025700726 -1413.899657947026 22.08681 -18.97511 3.11171 -7.89594 9.00967 1.11373 0.47596 1.37147 1.84743 3.78631 9.62402