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 42 43 Cl O N N 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 H H 1 2 3 3 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 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;s4;/rC:-5.1299,3.2453,.4348;2.3755,-.4891,-1.5085;1.6046,-2.6537,.0784;1.5055,-2.9994,-1.2076;.2498,-4.3664,-.0709;2.2501,-.222,-.1182;3.4073,.7482,.3346;.8719,.3907,.1841;2.4557,-1.5791,.5775;4.7798,.2125,-.0954;3.2347,2.125,-.3208;3.4285,.9399,1.8541;-.3792,-.3919,-.2394;-1.5933,.4821,-.0915;.841,-3.5044,.7429;-1.9827,1.3466,-1.1112;-2.3255,.4874,1.0921;.6733,-4.0203,-1.2757;-3.0684,2.1962,-.9606;-3.4151,1.3291,1.2634;-3.7742,2.1817,.2323;.8272,1.3594,-.319;.7999,.6019,1.2523;3.4829,-1.9239,.4743;2.2301,-1.5105,1.6383;4.8454,.0447,-1.17;5.0592,-.7133,.4093;5.5447,.9458,.1643;3.1492,2.0651,-1.4075;4.112,2.7364,-.1041;2.3699,2.67,.0567;4.2247,1.6377,2.1192;2.4978,1.3572,2.2392;3.6306,.0133,2.3939;-.5207,-1.276,.3817;-.2982,-.7224,-1.2771;1.9272,.2011,-2.0107;.7407,-3.4667,1.8158;-1.4314,1.3599,-2.0439;-2.0444,-.1791,1.8987;.4018,-4.482,-2.211;-3.3578,2.859,-1.7649;-3.9735,1.3164,2.1896;1.9339,-2.4143,-1.9239; 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 1284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 164 Dim 984 ENuc 1850.5663226856 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 7.799e-06 Time for diagonalization 0.483 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.498 sec Total time needed 0.988 sec 17 8 7 7 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 1 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;s4;/rC:-5.1299,3.2453,.4348;2.3755,-.4891,-1.5085;1.6046,-2.6537,.0784;1.5055,-2.9994,-1.2076;.2498,-4.3664,-.0709;2.2501,-.222,-.1182;3.4073,.7482,.3346;.8719,.3907,.1841;2.4557,-1.5791,.5775;4.7798,.2125,-.0954;3.2347,2.125,-.3208;3.4285,.9399,1.8541;-.3792,-.3919,-.2394;-1.5933,.4821,-.0915;.841,-3.5044,.7429;-1.9827,1.3466,-1.1112;-2.3255,.4874,1.0921;.6733,-4.0203,-1.2757;-3.0683,2.1962,-.9606;-3.4151,1.3291,1.2634;-3.7742,2.1817,.2323;.8272,1.3594,-.319;.7999,.6019,1.2523;3.4829,-1.9239,.4743;2.2301,-1.5105,1.6383;4.8454,.0447,-1.17;5.0592,-.7133,.4093;5.5447,.9458,.1643;3.1492,2.0651,-1.4075;4.112,2.7364,-.1041;2.3699,2.67,.0567;4.2247,1.6377,2.1192;2.4978,1.3572,2.2392;3.6306,.0133,2.3939;-.5207,-1.276,.3817;-.2982,-.7224,-1.2771;1.9272,.2011,-2.0107;.7407,-3.4667,1.8158;-1.4314,1.3599,-2.0439;-2.0444,-.1791,1.8987;.4018,-4.482,-2.211;-3.3578,2.859,-1.7649;-3.9735,1.3164,2.1896;1.9339,-2.4143,-1.9239; 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 cpcm smd true smdsolvent "WATER" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2/rA:44nClONNN2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;s4;/rC:-5.1299,3.2453,.4348;2.3755,-.4891,-1.5085;1.6046,-2.6537,.0784;1.5055,-2.9994,-1.2076;.2498,-4.3664,-.0709;2.2501,-.222,-.1182;3.4073,.7482,.3346;.8719,.3907,.1841;2.4557,-1.5791,.5775;4.7798,.2125,-.0954;3.2347,2.125,-.3208;3.4285,.9399,1.8541;-.3792,-.3919,-.2394;-1.5933,.4821,-.0915;.841,-3.5044,.7429;-1.9827,1.3466,-1.1112;-2.3255,.4874,1.0921;.6733,-4.0203,-1.2757;-3.0684,2.1962,-.9606;-3.4151,1.3291,1.2634;-3.7742,2.1817,.2323;.8272,1.3594,-.319;.7999,.6019,1.2523;3.4829,-1.9239,.4743;2.2301,-1.5105,1.6383;4.8454,.0447,-1.17;5.0592,-.7133,.4093;5.5447,.9458,.1643;3.1492,2.0651,-1.4075;4.112,2.7364,-.1041;2.3699,2.67,.0567;4.2247,1.6377,2.1192;2.4978,1.3572,2.2392;3.6306,.0133,2.3939;-.5207,-1.276,.3817;-.2982,-.7224,-1.2771;1.9272,.2011,-2.0107;.7407,-3.4667,1.8158;-1.4314,1.3599,-2.0439;-2.0444,-.1791,1.8987;.4018,-4.482,-2.211;-3.3578,2.859,-1.7649;-3.9735,1.3164,2.1896;1.9339,-2.4143,-1.9239; 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 2473 GEPOL Volume 2272.4496 GEPOL Surface-area 1257.6826 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -1323.17564696 1850.56632269 -3173.74196965 -5460.16666070 2286.42469105 -0.12130917 -2641.66640836 1318.49076140 2.00355322 81.999801589892 81.999801589892 163.999603179784 -106.545991980175 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2475 -523.7370 -396.3407 -395.9621 -393.3536 -282.6303 -282.5686 -281.7696 -281.4026 -281.3342 -280.0907 -280.0496 -279.9686 -279.9659 -279.8270 -279.8246 -279.6395 -279.6061 -279.0923 -279.0551 -279.0299 -260.5207 -199.3518 -199.1221 -199.1152 -34.8339 -31.6514 -29.3599 -28.1409 -27.6270 -26.2782 -25.8251 -24.6564 -24.1644 -23.7731 -22.8957 -21.9804 -21.6754 -21.6284 -21.4084 -21.2644 -19.9369 -19.8609 -18.9472 -18.8195 -18.0844 -17.7124 -17.0777 -16.6487 -16.5243 -16.2420 -16.0589 -15.7073 -15.4135 -15.2308 -15.0884 -14.7196 -14.4230 -14.3329 -14.1288 -13.8840 -13.8465 -13.7596 -13.1443 -12.9715 -12.7519 -12.6821 -12.4456 -12.2818 -12.1094 -11.9850 -11.9549 -11.7922 -11.7050 -11.6180 -11.3982 -11.2381 -11.1823 -10.6233 -10.2437 -9.5635 -8.8395 0.8160 1.4818 1.5408 2.4062 2.8172 3.1698 3.6259 3.7756 4.0765 4.2103 4.4292 4.5225 4.6116 4.6748 4.7418 4.8909 4.9282 5.0087 5.1276 5.3116 5.5005 5.6987 5.8063 5.8388 5.8728 6.0015 6.2036 6.3871 6.4474 6.5464 6.6947 6.7053 6.7946 6.9772 7.1275 7.2184 7.3865 7.5774 7.6468 7.7349 7.7640 8.0283 8.2001 8.2926 8.3543 8.5606 8.7182 8.7655 8.8772 8.9545 9.0923 9.2251 9.3828 9.4438 9.7383 9.9119 9.9824 10.1095 10.2460 10.3344 10.4456 10.5985 10.7653 10.8554 11.0298 11.0420 11.2626 11.3799 11.4725 11.6743 11.8344 12.0331 12.0588 12.1764 12.2677 12.3491 12.4243 12.5603 12.6078 12.6755 12.7279 12.9562 13.0814 13.1566 13.1894 13.5383 13.5532 13.6202 13.7372 13.7678 13.9261 14.0927 14.1381 14.2191 14.2574 14.4452 14.5470 14.6702 14.6736 14.7580 14.8393 14.8847 14.9902 15.0759 15.1858 15.3590 15.5137 15.7320 15.8277 15.8926 15.9817 16.0998 16.2878 16.5261 16.5587 16.6511 16.7860 16.8980 16.9934 17.0899 17.2551 17.4614 17.6761 17.7157 17.8034 17.9344 18.2877 18.3027 18.4183 18.4854 18.7825 18.9545 19.0767 19.3390 19.4630 19.6196 19.9774 20.0892 20.2104 20.4492 20.5717 20.6293 20.6656 20.8938 21.1626 21.2431 21.3339 21.4871 21.6917 21.7288 21.9975 22.1248 22.3737 22.5392 22.6610 22.8736 23.0262 23.1360 23.2354 23.3684 23.5066 23.5559 23.7841 23.9034 24.1031 24.3085 24.5206 24.7829 25.0309 25.0403 25.1652 25.4088 25.5143 25.7348 25.8464 26.0395 26.2625 26.3904 26.8117 26.8511 27.0829 27.5548 27.6953 27.7744 28.0581 28.3732 28.5395 28.7507 28.8904 28.9804 29.0282 29.1386 29.2469 29.3602 29.5487 29.7002 29.8054 29.9717 30.1397 30.2312 30.5257 30.6595 30.7358 30.9155 31.0338 31.2339 31.3267 31.7709 31.8178 32.0313 32.1096 32.3198 32.4404 32.6313 32.8944 33.0780 33.3664 33.4286 33.5540 33.7292 33.8404 34.1547 34.1594 34.2831 34.5321 34.7921 34.9945 35.0133 35.1912 35.4005 35.4382 35.5597 35.7835 36.0690 36.1275 36.3919 36.6488 36.8159 36.9583 37.0433 37.3020 37.3408 37.5125 37.7023 37.7484 37.8564 37.9769 38.2160 38.3643 38.5034 38.7298 38.8358 38.9861 39.2798 39.4459 39.4802 39.5764 39.6773 39.8003 40.0043 40.1801 40.4413 40.6800 40.7339 40.8067 41.2065 41.3176 41.3635 41.6176 41.6532 41.9302 42.1250 42.3295 42.3733 42.4885 42.6341 42.7309 42.8654 43.1617 43.3346 43.4052 43.5693 43.6409 43.6991 43.9705 44.0925 44.2618 44.3855 44.5141 44.6264 44.7482 44.8073 45.0960 45.1872 45.3961 45.4897 45.6335 45.8759 46.1021 46.1670 46.5665 46.7282 46.8319 46.9458 47.1751 47.3402 47.3523 47.6210 47.8591 48.0889 48.1788 48.2933 48.4109 48.5996 48.7882 49.1254 49.1400 49.4465 49.5810 49.8986 50.0007 50.1633 50.4231 50.7238 50.8576 51.0534 51.1119 51.4618 51.6972 51.7753 51.9000 52.0577 52.1729 52.3858 52.7200 52.9134 53.2295 53.3288 53.4219 53.8884 54.1472 54.5127 54.8903 55.1764 55.6603 55.7516 55.9053 56.1171 56.2793 56.8162 57.0523 57.3958 57.5686 57.7387 58.0784 58.4027 58.5521 58.8043 58.9221 59.0859 59.3981 59.5182 59.5570 59.8130 59.9510 60.1394 60.5177 60.8481 60.9611 61.4695 61.5403 61.7379 62.1111 62.2284 62.7709 62.8254 62.9688 63.2594 63.4913 63.8230 64.1965 64.3397 64.5477 64.7872 64.8645 65.1635 65.2498 65.4626 65.9220 66.0108 66.1033 66.3117 66.5789 67.0381 67.3668 67.5847 67.8567 67.9962 68.5075 68.8823 69.3437 69.8146 70.0306 70.5419 70.9109 71.2963 71.6525 72.4643 72.6320 72.8340 73.1258 73.2564 73.3882 73.7476 73.9119 74.2026 74.3323 74.5409 74.9038 75.1369 75.4168 75.7046 76.0043 76.2822 76.5602 76.9136 76.9653 76.9984 77.3574 77.4808 77.5204 77.7023 77.8672 78.2400 78.5041 78.6811 78.7792 78.9437 79.1730 79.3281 79.4919 79.5780 79.6849 79.7057 79.8767 80.1204 80.2878 80.4023 80.7102 80.8491 81.0450 81.1553 81.3968 81.4614 81.7554 81.9446 82.0839 82.3150 82.3574 82.6354 82.6713 82.8405 82.9579 83.1961 83.2589 83.2912 83.3380 83.5570 83.9821 84.0491 84.3543 84.6164 84.6855 84.7555 84.9653 85.1670 85.1969 85.2856 85.3482 85.5846 85.6841 85.7842 85.8353 85.9553 86.1632 86.4456 86.6886 86.8302 87.1180 87.2126 87.4078 87.6353 87.7164 87.7724 87.9860 88.3529 88.4475 88.5774 88.7419 88.9491 89.0979 89.1239 89.3435 89.3579 89.4751 89.7733 90.0651 90.2042 90.3624 90.4184 90.6692 90.8457 90.9422 91.1726 91.3290 91.3554 91.5670 91.7532 91.8706 91.9610 92.1866 92.2558 92.4108 92.5803 92.8579 93.0115 93.0949 93.1459 93.3442 93.4195 93.6375 93.8529 94.0886 94.2424 94.2988 94.6142 94.8246 94.9703 95.2080 95.2632 95.4662 95.7179 95.7513 95.8302 96.0568 96.2815 96.5481 96.7578 96.9040 96.9716 97.2432 97.3559 97.4895 97.6818 97.7800 97.8731 98.2825 98.3088 98.6324 98.8281 98.9376 99.2038 99.2827 99.4249 99.5709 99.6346 99.8036 100.0641 100.0857 100.3474 100.5371 100.7390 101.1219 101.4288 101.5708 101.6445 101.9080 102.2596 102.3303 102.4558 102.6586 102.7525 102.8722 103.0696 103.2884 103.3639 103.4851 103.7175 104.0493 104.0966 104.2234 104.4787 104.5581 104.6268 104.8374 104.9483 105.1503 105.3600 105.4492 105.6518 105.7305 105.7707 106.1530 106.4557 106.4639 106.7740 106.9328 107.0251 107.3297 107.4910 107.8706 107.9660 108.0641 108.3009 108.6335 108.7175 108.8733 108.9870 108.9989 109.2596 109.3172 109.7691 109.8438 110.0117 110.2582 110.3230 110.6800 110.9462 111.0596 111.1355 111.2165 111.5238 111.8464 111.9321 112.2031 112.4103 112.5786 112.8196 113.0117 113.0837 113.2751 113.3705 113.6193 113.8429 114.1560 114.3132 114.4401 114.5594 114.7424 114.7963 115.1525 115.3805 115.5966 115.8145 115.8959 116.1610 116.2891 116.5896 116.6503 116.7212 117.0810 117.1500 117.3248 117.3856 117.6246 117.8406 118.0331 118.0505 118.2530 118.2924 118.3834 118.6831 118.7262 118.8671 119.1828 119.4249 119.5270 119.5925 119.8314 119.9359 120.1877 120.2476 120.4559 120.5577 120.9938 121.1087 121.2918 121.4524 121.7566 122.0054 122.0561 122.3134 122.4656 122.8796 123.0350 123.2151 123.6878 123.9656 124.0346 124.3586 124.7509 124.7996 125.0814 125.8201 125.9574 126.1809 126.3955 126.6356 126.6988 127.2160 127.3046 127.4671 127.7210 127.8578 127.9722 128.3376 128.4818 128.7624 129.0094 129.1809 129.2075 129.6858 130.1393 130.2911 130.5488 130.6981 130.7741 131.2558 131.3431 131.4678 131.5926 131.8487 131.8831 132.1744 132.2587 132.5944 132.7103 133.0085 133.0963 133.3320 133.4890 133.7601 133.8681 133.9733 134.2247 134.3977 134.6788 134.8835 135.0565 135.2417 135.6969 135.7933 136.1426 136.1667 136.5608 136.6694 137.0163 137.1214 137.5776 137.7041 138.3003 138.4240 138.5758 139.0002 139.0653 139.2347 139.7188 139.7807 140.1895 140.4269 140.5565 140.9395 141.1758 141.6759 141.8916 142.0274 142.1950 142.5128 143.0020 143.3230 143.7018 144.0978 144.2752 144.5734 145.0078 145.4276 145.5499 145.7605 145.7892 146.0937 146.1923 146.3810 146.6776 146.8538 147.0949 147.4595 147.8088 147.8341 148.0727 148.3422 148.5387 148.9176 149.0418 149.6343 149.8068 150.0652 150.3573 150.5375 150.9553 151.2163 151.7235 151.8965 152.0299 152.2888 152.6430 152.6659 152.8736 153.4084 153.4692 153.9714 154.2943 154.7099 154.8112 155.3204 155.4681 155.6363 155.9982 156.1256 156.5027 156.9614 157.2533 157.3842 157.6196 157.7288 158.1446 158.3950 158.5720 158.8510 159.1712 159.6280 159.9568 160.5465 160.6199 160.7654 161.1933 161.5873 161.8276 162.0346 162.4557 162.8988 163.2289 163.3136 163.6608 164.1798 165.3708 167.8778 169.1447 171.3303 171.5563 172.5178 177.2782 178.9315 181.4253 185.8998 186.3504 188.8493 189.5157 192.3111 193.0243 197.4138 199.1445 204.5359 209.9554 221.6533 223.0077 223.5139 227.2976 229.5530 294.9591 297.4352 312.6042 616.9805 625.8565 626.9299 628.1397 634.0315 634.9900 637.0291 640.1051 640.9160 643.8412 644.7020 647.0915 647.8598 648.6878 652.7960 655.9595 711.8579 879.9015 894.5484 905.4677 1213.6585 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 42 43 Cl O N N 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 H H -0.106097 -0.464773 0.070147 -0.025559 -0.368021 0.436279 0.224802 -0.327924 -0.158095 -0.355381 -0.375912 -0.372458 -0.004957 0.009494 0.157397 -0.231388 -0.210981 0.187771 -0.153794 -0.160966 0.096344 0.131197 0.111711 0.179713 0.132045 0.097132 0.097687 0.101240 0.105504 0.103240 0.101061 0.103536 0.103742 0.100584 0.090685 0.107049 0.241703 0.194720 0.144505 0.142445 0.202733 0.143548 0.143039 0.255252 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 H H H H H H H H H H H H H H H H H H H H H H H 17.1061 8.4648 6.9299 7.0256 7.3680 5.5637 5.7752 6.3279 6.1581 6.3554 6.3759 6.3725 6.0050 5.9905 5.8426 6.2314 6.2110 5.8122 6.1538 6.1610 5.9037 0.8688 0.8883 0.8203 0.8680 0.9029 0.9023 0.8988 0.8945 0.8968 0.8989 0.8965 0.8963 0.8994 0.9093 0.8930 0.7583 0.8053 0.8555 0.8576 0.7973 0.8565 0.8570 0.7447 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 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 1.0000 -0.1061 -0.4648 0.0701 -0.0256 -0.3680 0.4363 0.2248 -0.3279 -0.1581 -0.3554 -0.3759 -0.3725 -0.0050 0.0095 0.1574 -0.2314 -0.2110 0.1878 -0.1538 -0.1610 0.0963 0.1312 0.1117 0.1797 0.1320 0.0971 0.0977 0.1012 0.1055 0.1032 0.1011 0.1035 0.1037 0.1006 0.0907 0.1070 0.2417 0.1947 0.1445 0.1424 0.2027 0.1435 0.1430 0.2553 1.1988 1.9603 3.4326 3.4495 3.0384 3.6805 3.7401 3.9300 3.8679 3.9083 3.9235 3.9482 3.7089 3.6287 3.9881 3.9831 3.9726 3.9546 3.9804 3.9941 3.8118 0.9878 1.0097 0.9805 0.9909 1.0218 1.0034 1.0033 1.0094 1.0052 0.9978 1.0021 1.0026 0.9999 1.0136 1.0245 1.0004 0.9827 1.0040 1.0033 0.9745 1.0055 1.0060 0.9963 1.1988 1.9603 3.4326 3.4495 3.0384 3.6805 3.7401 3.9300 3.8679 3.9083 3.9235 3.9482 3.7089 3.6287 3.9881 3.9831 3.9726 3.9546 3.9804 3.9941 3.8118 0.9878 1.0097 0.9805 0.9909 1.0218 1.0034 1.0033 1.0094 1.0052 0.9978 1.0021 1.0026 0.9999 1.0136 1.0245 1.0004 0.9827 1.0040 1.0033 0.9745 1.0055 1.0060 0.9963 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9967 0.8547 0.9655 0.9977 0.8860 1.4046 1.4081 0.8970 1.4748 1.4753 0.9565 0.9359 0.8725 0.9162 0.9031 0.9193 0.9093 1.0217 0.9922 0.9790 0.9820 0.9945 0.9854 0.9984 0.9902 0.9980 0.9937 0.9927 0.9910 0.9905 0.8264 0.9911 1.0052 1.3524 1.3478 0.9483 1.4684 0.9981 1.4669 0.9934 0.9407 1.3656 0.9821 1.3734 0.9825 0 20 1 5 1 36 2 3 2 8 2 14 3 17 3 43 4 14 4 17 5 6 5 7 5 8 6 9 6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024153976 -1323.199800938954 40.55702 -36.31504 4.24197 -2.22793 -1.64035 -3.86829 1.87550 -2.78206 -0.90656 5.81204 14.77304