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 44 45 46 Cl O N N N 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 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 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.3132,3.1829,-.6224;-2.0184,-1.1947,1.4463;-.731,-2.7567,-.5639;.3554,-2.6088,-1.3279;.7607,-4.0632,.3298;-1.9673,-.7121,.1183;-3.1929,.1536,-.2445;-.7608,.2512,-.1212;-2.8103,1.5213,.3145;-1.3604,1.6779,-.1365;-4.5887,-.3841,.1109;-1.9183,-1.9562,-.7635;.3716,.0909,.9007;-5.013,-.1772,1.5626;-5.6276,.2464,-.8146;1.5978,.8739,.5211;-.4708,-3.6168,.42;1.942,2.0491,1.1818;2.4279,.4338,-.5091;3.078,2.7688,.8361;3.5672,1.1358,-.8688;1.2181,-3.4078,-.7529;3.8836,2.3021,-.1882;-3.1608,.2512,-1.3385;-.3476,.0326,-1.1088;-2.8759,1.5323,1.4075;-3.4551,2.3252,-.0427;-1.3325,2.0856,-1.1484;-.803,2.3718,.4948;-4.5984,-1.4625,-.0848;-1.9481,-1.674,-1.8137;-2.784,-2.5914,-.5706;.6478,-.9608,1.0035;.037,.4201,1.8877;-2.0715,-.4515,2.0566;-4.3465,-.6603,2.2747;-5.0695,.8821,1.8212;-6.0081,-.5967,1.7228;-5.6691,1.3306,-.6865;-6.6263,-.1435,-.6101;-5.4047,.0464,-1.8641;-1.2002,-3.9055,1.159;1.3215,2.4134,1.9915;2.1862,-.4801,-1.0393;3.329,3.6776,1.3662;4.2023,.7729,-1.6655;2.2173,-3.5317,-1.1403; 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 1393 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 1060 ENuc 2117.5095055788 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 7.030e-06 Time for diagonalization 0.899 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.520 sec Total time needed 2.423 sec 17 8 7 7 7 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 1 1 1 1 1 1 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.3132,3.1829,-.6224;-2.0184,-1.1947,1.4463;-.731,-2.7567,-.5639;.3554,-2.6088,-1.3279;.7607,-4.0632,.3298;-1.9673,-.7121,.1183;-3.1929,.1536,-.2445;-.7608,.2512,-.1212;-2.8103,1.5213,.3145;-1.3604,1.6779,-.1365;-4.5887,-.3841,.1109;-1.9183,-1.9562,-.7635;.3716,.0909,.9007;-5.013,-.1772,1.5626;-5.6276,.2464,-.8146;1.5978,.8739,.5211;-.4708,-3.6168,.42;1.942,2.0491,1.1818;2.4279,.4338,-.5091;3.078,2.7688,.8361;3.5672,1.1358,-.8688;1.2181,-3.4078,-.7529;3.8836,2.3021,-.1882;-3.1608,.2512,-1.3385;-.3476,.0326,-1.1088;-2.8759,1.5323,1.4075;-3.4551,2.3252,-.0427;-1.3325,2.0856,-1.1484;-.803,2.3718,.4948;-4.5984,-1.4625,-.0848;-1.9481,-1.674,-1.8137;-2.784,-2.5914,-.5706;.6478,-.9608,1.0035;.037,.4201,1.8877;-2.0715,-.4515,2.0566;-4.3465,-.6603,2.2747;-5.0695,.8821,1.8212;-6.0081,-.5967,1.7228;-5.6691,1.3306,-.6865;-6.6263,-.1435,-.6101;-5.4047,.0464,-1.8641;-1.2002,-3.9055,1.159;1.3215,2.4134,1.9915;2.1862,-.4801,-1.0393;3.329,3.6776,1.3662;4.2023,.7729,-1.6655;2.2173,-3.5317,-1.1403; 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 cpcm smd true smdsolvent "WATER" 309.66509999999977 AuxInfo=1/0/N:14,15,18,19,10,20,21,9,13,12,22,17,11,16,8,23,7,6,1,5,4,3,2/E:(1,2)(3,4)(6,7)/CRV:3.3,4.3,6.3,7.3,11.3,12.3,14.3,16.3,20.2,21.2/rA:47nClONN2N2CCCCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s7;s8s9;s7;s3s6;s8;s11;s11;s13;s3s5;s16;s16;s18;s19;s4s5;s1s20s21;s7;s8;s9;s9;s10;s10;s11;s12;s12;s13;s13;s2;s14;s14;s14;s15;s15;s15;s17;s18;s19;s20;s21;s22;/rC:5.3132,3.1829,-.6224;-2.0184,-1.1947,1.4463;-.731,-2.7567,-.5639;.3554,-2.6088,-1.3279;.7607,-4.0632,.3298;-1.9673,-.7121,.1183;-3.1929,.1536,-.2445;-.7608,.2512,-.1212;-2.8103,1.5213,.3145;-1.3604,1.6779,-.1365;-4.5887,-.3841,.1109;-1.9183,-1.9562,-.7635;.3716,.0909,.9007;-5.013,-.1772,1.5626;-5.6276,.2464,-.8146;1.5978,.8739,.5211;-.4708,-3.6168,.42;1.942,2.0491,1.1818;2.4279,.4338,-.5091;3.078,2.7688,.8361;3.5672,1.1358,-.8688;1.2181,-3.4078,-.7529;3.8836,2.3021,-.1882;-3.1608,.2512,-1.3385;-.3476,.0326,-1.1088;-2.8759,1.5323,1.4075;-3.4551,2.3252,-.0427;-1.3325,2.0856,-1.1484;-.803,2.3718,.4948;-4.5984,-1.4625,-.0848;-1.9481,-1.674,-1.8137;-2.784,-2.5914,-.5706;.6478,-.9608,1.0035;.037,.4201,1.8877;-2.0715,-.4515,2.0566;-4.3465,-.6603,2.2747;-5.0695,.8821,1.8212;-6.0081,-.5967,1.7228;-5.6691,1.3306,-.6865;-6.6263,-.1435,-.6101;-5.4047,.0464,-1.8641;-1.2002,-3.9055,1.159;1.3215,2.4134,1.9915;2.1862,-.4801,-1.0393;3.329,3.6776,1.3662;4.2023,.7729,-1.6655;2.2173,-3.5317,-1.1403; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.7s) GEPOL surface points 1819 GEPOL Volume 2554.1905 GEPOL Surface-area 1247.4997 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 1.3s -1400.15849267 2117.50950558 -3517.66799825 -6119.10591898 2601.43792073 -0.03046325 -2795.41935619 1395.26086352 2.00351019 88.999783625559 88.999783625559 177.999567251118 -114.437943818765 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 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.2644 -523.4824 -394.8551 -393.1656 -392.3114 -281.3689 -281.3469 -281.2473 -280.8414 -280.7073 -280.0035 -279.9315 -279.9254 -279.7856 -279.7776 -279.6128 -279.5377 -279.5314 -279.4646 -279.2343 -279.2105 -278.9604 -278.9258 -260.5658 -199.3972 -199.1716 -199.1648 -33.0676 -31.3828 -28.0616 -27.6047 -26.4207 -26.2383 -25.9658 -24.8225 -23.9669 -23.7521 -23.5739 -22.4687 -21.5809 -21.4461 -20.7480 -20.2117 -19.8603 -19.3237 -19.2310 -18.8948 -18.4499 -17.8104 -17.2268 -16.8430 -16.5818 -16.2763 -15.8152 -15.5856 -15.4007 -15.2289 -14.9690 -14.6387 -14.5605 -14.2972 -14.1938 -14.0309 -13.8426 -13.7154 -13.5638 -13.3926 -13.3693 -13.0332 -12.6836 -12.4728 -12.2542 -12.0951 -11.9003 -11.8422 -11.7224 -11.6516 -11.4946 -11.2542 -11.1624 -11.0405 -10.9703 -10.7732 -10.5851 -10.4181 -9.8379 -9.7150 -9.5271 -8.7797 1.4616 1.5801 2.2560 2.9135 3.1563 3.3503 3.5949 3.7739 3.9268 4.2693 4.3487 4.4402 4.5987 4.6846 4.8566 4.9169 5.1107 5.1951 5.3155 5.3743 5.3974 5.6199 5.7666 5.8141 5.9495 6.0820 6.1923 6.2644 6.4347 6.5330 6.5963 6.6443 6.9715 7.0707 7.1573 7.1920 7.3982 7.5314 7.6180 7.7235 7.8840 7.8976 8.0135 8.0764 8.1795 8.3892 8.4114 8.5092 8.7431 8.8718 8.9699 9.0325 9.0922 9.1828 9.3654 9.5816 9.7310 9.7970 9.8923 10.1072 10.2597 10.5070 10.5597 10.7026 10.8268 10.8832 10.9895 11.0312 11.2443 11.3103 11.5299 11.5934 11.6524 11.7971 11.8961 11.9421 12.0064 12.0758 12.2090 12.3702 12.3901 12.6074 12.6525 12.8643 12.9096 13.0193 13.0511 13.2267 13.2984 13.4627 13.4702 13.5433 13.6372 13.7383 13.8845 13.9459 14.0575 14.1005 14.2952 14.4239 14.4559 14.5584 14.5758 14.7230 14.8163 14.9184 14.9898 15.1297 15.1873 15.3517 15.3982 15.5032 15.5627 15.7055 15.7112 15.8529 16.0008 16.0925 16.1664 16.2563 16.4109 16.4816 16.6070 16.7291 16.8271 16.9729 17.1303 17.1743 17.3105 17.5074 17.7219 17.8691 17.8953 17.9789 18.0232 18.1832 18.3855 18.4955 18.5793 18.6556 18.8773 18.9939 19.0511 19.2549 19.5026 19.5393 20.1043 20.1344 20.2349 20.3620 20.5943 20.7019 20.8851 20.9490 21.1116 21.2202 21.4030 21.5586 21.5807 21.9452 22.0799 22.2037 22.4492 22.5715 22.6406 22.8554 23.0343 23.0762 23.3611 23.6016 23.7561 23.8747 24.0075 24.0697 24.2343 24.4023 24.6057 24.7367 24.7921 25.0925 25.3778 25.3808 25.6970 25.7719 25.9820 26.0788 26.2971 26.5143 26.6003 26.7112 26.9378 27.1380 27.2292 27.3189 27.3640 27.4142 27.6541 28.0453 28.2257 28.5407 28.6211 28.8044 28.9817 29.0444 29.2018 29.2653 29.4010 29.4470 29.5665 29.8243 29.8397 30.0154 30.1596 30.2124 30.3761 30.6841 30.7990 30.8919 30.9078 31.0913 31.5536 31.6458 31.7593 32.0288 32.0985 32.2296 32.3607 32.5449 32.5554 32.6704 32.8938 33.1761 33.3879 33.4719 33.6595 33.7121 33.9461 34.1046 34.3055 34.5350 34.7132 34.7691 34.8376 35.0436 35.2463 35.3466 35.6044 35.7623 35.9209 35.9934 36.1901 36.3718 36.5066 36.5802 36.7356 36.8901 37.1070 37.2560 37.5651 37.6370 37.7641 37.7951 37.9667 38.0874 38.1281 38.3042 38.4563 38.6445 38.7792 38.9214 39.1120 39.1708 39.3726 39.4525 39.6165 39.8979 39.9722 40.1179 40.2673 40.4561 40.5315 40.6572 40.7514 40.8865 41.1300 41.2637 41.4001 41.6064 41.7037 41.8280 42.0088 42.0559 42.2409 42.4989 42.6882 42.7797 42.8127 42.9028 42.9374 43.1273 43.4067 43.4868 43.6192 43.6666 43.8922 43.9554 44.1578 44.1736 44.4465 44.5241 44.6077 44.6708 44.8642 45.0485 45.1861 45.3131 45.4439 45.8928 45.9248 46.0507 46.1762 46.3061 46.3880 46.5546 46.6724 46.9201 47.0590 47.1747 47.1956 47.4508 47.7137 47.9336 48.0366 48.2217 48.2718 48.4046 48.6541 48.6666 48.9293 49.2057 49.2751 49.3945 49.4825 49.5250 50.0424 50.1095 50.2109 50.3604 50.6337 51.0213 51.1361 51.4676 51.6308 51.6650 51.8583 52.0616 52.2400 52.3077 52.8108 52.8469 52.9268 52.9989 53.2438 53.6363 54.1135 54.2327 54.3213 54.4329 54.5939 54.9435 55.2592 55.7096 56.0412 56.2069 56.5365 56.5848 57.0531 57.4724 57.5365 57.8318 57.9243 58.1516 58.3889 58.6878 58.7728 58.9683 59.2153 59.4563 59.5655 59.7791 59.8912 59.9673 60.1772 60.3423 60.5115 61.1501 61.2153 61.6328 61.9068 62.0908 62.2215 62.6734 62.9402 63.0467 63.0868 63.5159 63.5651 63.7407 63.9784 64.4338 64.4446 64.7113 65.1210 65.1990 65.3646 65.6593 65.8643 65.9485 66.0736 66.1389 66.3105 67.0631 67.1858 67.5542 67.6964 67.9622 68.4599 68.7143 68.8560 69.2646 69.5512 69.9084 70.1544 70.3394 70.9304 71.2248 71.6271 71.6931 72.2181 72.2654 72.7923 73.1019 73.2158 73.4811 73.5960 73.8928 74.0160 74.2685 74.3887 74.5152 74.6810 75.0723 75.2181 75.3598 75.4580 75.6184 76.2791 76.5213 76.7727 76.7865 77.1897 77.2458 77.4459 77.5855 77.8561 78.0206 78.2198 78.3452 78.3684 78.5260 78.6953 78.9393 79.1512 79.3729 79.4496 79.6213 79.7500 79.9061 80.2046 80.2689 80.4598 80.5523 81.0046 81.0207 81.1350 81.3443 81.3684 81.5425 81.6471 81.8132 81.9856 82.1423 82.3539 82.5726 82.7445 82.8726 82.9253 83.1314 83.3001 83.3688 83.4555 83.5759 83.8085 83.8788 84.0029 84.2352 84.4762 84.5869 84.6758 84.8548 84.9301 85.1907 85.3824 85.4705 85.4950 85.6053 85.9578 86.0649 86.1659 86.3352 86.5064 86.6404 86.7749 87.2549 87.3642 87.4301 87.4468 87.6452 87.7532 88.1003 88.2279 88.3426 88.4547 88.6534 88.7674 88.8338 89.0335 89.2642 89.3398 89.4443 89.5163 89.6052 89.6725 89.7855 90.0016 90.0872 90.2400 90.3576 90.5062 90.6903 90.9302 91.0480 91.1899 91.3518 91.5405 91.5874 91.7817 91.8750 92.2186 92.2471 92.3436 92.6081 92.6745 92.7772 92.9196 93.0525 93.1560 93.2359 93.3011 93.5668 93.7697 93.9493 94.1063 94.1866 94.2385 94.4880 94.6467 94.9115 94.9469 95.2505 95.3241 95.6366 95.7530 95.8201 96.0303 96.2189 96.3435 96.4883 96.7195 96.9221 96.9568 97.2411 97.4826 97.6567 97.8008 97.8882 97.9473 98.2298 98.3279 98.4259 98.7312 98.8718 98.9886 99.2514 99.2914 99.3947 99.5188 99.7581 99.8374 100.0031 100.0815 100.2546 100.4755 100.6935 100.6979 100.8144 101.0768 101.4253 101.5216 101.5781 101.6702 101.8579 102.1034 102.2473 102.3561 102.7479 102.8599 102.9692 102.9878 103.3472 103.6006 103.6433 103.7714 103.9846 104.1614 104.4206 104.4516 104.5611 104.8995 105.2486 105.4070 105.4703 105.6903 105.8176 105.9104 106.2480 106.3383 106.5412 106.6327 106.7490 106.9690 107.1040 107.2772 107.3777 107.4454 107.5926 107.8148 107.9435 108.0921 108.2915 108.5587 108.6356 108.6957 108.9698 109.1813 109.2673 109.4043 109.4773 109.6293 109.8156 109.8820 110.0919 110.2213 110.3673 110.4680 110.7049 110.7708 110.8722 110.9348 111.3549 111.7334 111.8921 112.0288 112.0906 112.1195 112.4781 112.7237 112.8125 113.1994 113.2932 113.5898 113.6351 113.9346 114.0450 114.1723 114.4048 114.4619 114.5987 114.7497 114.8234 114.8980 115.0302 115.1976 115.3546 115.7555 115.8260 115.9651 116.1462 116.3463 116.4253 116.6820 116.7848 116.8040 116.9752 117.2100 117.4338 117.5690 117.6391 117.7801 117.9925 118.1170 118.2999 118.4822 118.5811 118.8584 119.0071 119.1527 119.2845 119.3741 119.5085 119.7738 120.0387 120.2280 120.3790 120.4807 120.7859 120.9357 121.1070 121.3393 121.4595 121.7081 121.9349 122.0746 122.4109 122.5586 122.6624 122.8308 123.0004 123.1410 123.2239 123.5165 123.8369 123.9467 124.2457 124.3761 124.5061 124.8670 125.1923 125.3659 125.6655 125.8874 126.2933 126.5803 126.7197 126.8848 127.2568 127.4154 127.9011 127.9900 128.2173 128.3592 128.4639 128.8663 128.9894 129.2109 129.4402 129.5960 129.8307 129.9616 130.1737 130.3878 130.5614 130.6897 131.1305 131.2650 131.5495 131.5825 131.7877 131.9456 132.0254 132.1199 132.4943 132.5277 132.8163 133.0436 133.1990 133.3220 133.3746 133.6248 133.9090 134.0380 134.1340 134.5196 134.5555 134.8929 135.0676 135.4184 135.5370 135.8148 136.0817 136.2047 136.3945 136.7006 136.8754 137.2428 137.4662 137.5975 137.7391 137.9874 138.2266 138.5638 138.6427 138.8285 139.1364 139.4439 139.7133 139.7527 140.0672 140.2861 140.4755 140.6635 140.8696 141.1104 141.2966 141.5387 141.7900 141.9529 142.1061 142.3475 142.7668 142.8708 143.2416 143.4505 143.5866 143.9542 144.1964 144.2346 144.6044 145.1441 145.2928 145.4184 145.9906 146.0985 146.2669 146.6102 146.8597 146.9728 147.0640 147.4769 147.6534 147.9036 148.2675 148.2846 148.4922 148.8022 149.0310 149.2413 149.3461 149.5305 149.8427 150.0038 150.2520 150.7107 150.7355 150.9338 151.1391 151.3318 151.4562 151.9789 152.2812 152.6929 152.8436 153.2014 153.5099 153.6274 154.0222 154.3824 154.5529 154.8373 155.1977 155.5784 155.7023 155.8652 156.0721 156.2410 156.5714 156.6936 156.7684 157.2890 157.5213 157.7270 157.9080 158.0489 158.4536 158.7892 158.8516 159.1099 159.3447 159.8922 160.1487 160.3632 160.8185 160.8989 161.0529 161.1898 161.9941 162.2831 162.6946 163.2470 163.5808 164.1787 164.6175 166.5868 168.1160 170.1006 171.2262 171.5427 172.8928 176.3742 179.0181 180.7917 183.3436 186.7581 186.9810 190.1324 192.8943 196.9329 197.6588 205.9969 210.8285 221.6178 222.9780 223.4571 227.3311 229.5228 294.8560 297.4291 312.5042 616.8673 626.7810 628.4027 633.9612 634.5459 635.2410 635.6730 637.1509 638.9472 640.9560 642.2267 643.6704 644.6313 645.2672 647.0504 649.3243 649.9635 656.1069 711.9902 879.5143 884.6145 902.3007 1214.8174 -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 44 45 46 Cl O N N N 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 H H H H H H -0.108325 -0.432222 0.116939 -0.366820 -0.414621 0.494970 -0.095394 -0.114164 -0.225312 -0.150844 0.036571 -0.171838 -0.120826 -0.322747 -0.300164 0.064424 0.065192 -0.224576 -0.240676 -0.154313 -0.172143 0.061944 0.096898 0.083342 0.085137 0.079958 0.086118 0.093793 0.078127 0.037512 0.118492 0.135337 0.109834 0.102240 0.217152 0.091639 0.084940 0.097102 0.084043 0.091383 0.089942 0.168607 0.144214 0.147234 0.144877 0.142373 0.164652 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 Cl O N N N 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 H H H H H H 17.1083 8.4322 6.8831 7.3668 7.4146 5.5050 6.0954 6.1142 6.2253 6.1508 5.9634 6.1718 6.1208 6.3227 6.3002 5.9356 5.9348 6.2246 6.2407 6.1543 6.1721 5.9381 5.9031 0.9167 0.9149 0.9200 0.9139 0.9062 0.9219 0.9625 0.8815 0.8647 0.8902 0.8978 0.7828 0.9084 0.9151 0.9029 0.9160 0.9086 0.9101 0.8314 0.8558 0.8528 0.8551 0.8576 0.8353 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 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 1.0000 -0.1083 -0.4322 0.1169 -0.3668 -0.4146 0.4950 -0.0954 -0.1142 -0.2253 -0.1508 0.0366 -0.1718 -0.1208 -0.3227 -0.3002 0.0644 0.0652 -0.2246 -0.2407 -0.1543 -0.1721 0.0619 0.0969 0.0833 0.0851 0.0800 0.0861 0.0938 0.0781 0.0375 0.1185 0.1353 0.1098 0.1022 0.2172 0.0916 0.0849 0.0971 0.0840 0.0914 0.0899 0.1686 0.1442 0.1472 0.1449 0.1424 0.1647 1.1962 2.0105 3.3528 2.8445 3.0280 3.7411 3.8719 3.9023 4.0290 3.9340 3.8296 3.8931 3.7736 3.9155 3.9222 3.4590 4.0584 3.9899 3.9851 3.9905 4.0501 4.0221 3.8028 1.0104 1.0272 1.0042 1.0141 1.0050 1.0191 1.0229 1.0145 1.0024 1.0121 1.0173 1.0201 1.0224 0.9952 1.0040 1.0015 1.0048 1.0042 1.0069 1.0041 1.0099 1.0051 1.0075 0.9957 1.1962 2.0105 3.3528 2.8445 3.0280 3.7411 3.8719 3.9023 4.0290 3.9340 3.8296 3.8931 3.7736 3.9155 3.9222 3.4590 4.0584 3.9899 3.9851 3.9905 4.0501 4.0221 3.8028 1.0104 1.0272 1.0042 1.0141 1.0050 1.0191 1.0229 1.0145 1.0024 1.0121 1.0173 1.0201 1.0224 0.9952 1.0040 1.0015 1.0048 1.0042 1.0069 1.0041 1.0099 1.0051 1.0075 0.9957 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9854 0.8813 0.9839 1.0516 0.8644 1.3601 1.6073 1.5738 1.3842 0.9622 1.0079 0.8119 0.9216 0.9324 1.0037 0.9327 0.8725 1.0028 0.9509 1.0264 0.9983 1.0100 1.0209 0.9196 0.9248 1.0138 1.0187 1.0017 0.7830 1.0349 1.0163 0.9963 0.9894 0.9969 0.9846 1.0037 0.9990 1.3260 1.3199 0.9568 1.4648 0.9937 1.5036 0.9825 1.3787 0.9819 1.3644 0.9823 0.9646 0 22 1 5 1 34 2 3 2 11 2 16 3 21 4 16 4 21 5 6 5 7 5 11 6 8 6 10 6 23 7 9 7 12 7 24 8 9 8 25 8 26 9 27 9 28 10 13 10 14 10 29 11 30 11 31 12 15 12 32 12 33 13 35 13 36 13 37 14 38 14 39 14 40 15 17 15 18 16 41 17 19 17 42 18 20 18 43 19 22 19 44 20 22 20 45 21 46 -0.027292490 -1400.185785163480 -48.32613 45.60187 -2.72425 -2.91491 3.81791 0.90300 4.53420 -4.30966 0.22454 2.87878 7.31729