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:-5.2966,2.5392,.7481;2.5878,-.5761,-1.5463;1.5104,-2.4334,.3326;1.4628,-3.1546,-.7912;-.2467,-3.7361,.4223;2.3855,-.1593,-.2079;3.5019,.857,.2198;.9744,.4435,.0041;2.5444,-1.447,.611;3.5517,2.0161,-.783;3.2326,1.4319,1.6138;4.8867,.1983,.2295;-.1065,.0474,-1.0096;-1.4201,.6537,-.6048;.4593,-2.8031,1.0454;-2.314,-.0497,.1973;-1.7503,1.9538,-.9772;.3957,-3.9275,-.7178;-3.5077,.519,.6167;-2.9372,2.5421,-.5667;-3.8067,1.8159,.2314;1.0335,1.5326,-.0184;.6302,.1999,1.0135;3.4997,-1.9324,.4177;2.4788,-1.251,1.6782;3.9071,1.7028,-1.7662;4.2522,2.7718,-.4247;2.5892,2.5128,-.9153;2.3216,2.029,1.6554;4.0572,2.0873,1.8996;3.1615,.6601,2.3819;5.1016,-.3296,-.7006;5.6528,.9663,.3485;5.0162,-.5021,1.0563;-.2275,-1.0323,-1.0982;.1632,.4113,-2.0028;2.3935,.1541,-2.1441;.2488,-2.3844,2.0166;-2.0795,-1.0631,.5015;-1.0715,2.5213,-1.6026;.1236,-4.6148,-1.5021;-4.1929,-.0453,1.2347;-3.1784,3.552,-.8698;2.1462,-3.0361,-1.5333; 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 1865.3644090501 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 7.421e-06 Time for diagonalization 0.439 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.308 sec Total time needed 0.764 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:-5.2966,2.5392,.7481;2.5878,-.5761,-1.5463;1.5104,-2.4334,.3326;1.4628,-3.1546,-.7912;-.2467,-3.7361,.4223;2.3855,-.1593,-.2079;3.5019,.857,.2198;.9744,.4435,.0041;2.5444,-1.447,.611;3.5517,2.0161,-.783;3.2326,1.4319,1.6138;4.8867,.1983,.2295;-.1065,.0474,-1.0096;-1.4201,.6537,-.6048;.4593,-2.8031,1.0454;-2.314,-.0497,.1973;-1.7503,1.9538,-.9772;.3957,-3.9275,-.7178;-3.5077,.519,.6167;-2.9372,2.5421,-.5667;-3.8067,1.8159,.2314;1.0335,1.5326,-.0184;.6302,.1999,1.0135;3.4997,-1.9324,.4177;2.4788,-1.251,1.6782;3.9071,1.7028,-1.7662;4.2522,2.7718,-.4247;2.5892,2.5128,-.9153;2.3216,2.029,1.6554;4.0572,2.0873,1.8996;3.1615,.6601,2.3819;5.1016,-.3296,-.7006;5.6528,.9663,.3485;5.0162,-.5021,1.0563;-.2275,-1.0323,-1.0982;.1632,.4113,-2.0028;2.3935,.1541,-2.1441;.2488,-2.3844,2.0166;-2.0795,-1.0631,.5015;-1.0715,2.5213,-1.6026;.1236,-4.6148,-1.5021;-4.1929,-.0453,1.2347;-3.1784,3.552,-.8698;2.1462,-3.0361,-1.5333; 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:-5.2966,2.5392,.7481;2.5878,-.5761,-1.5463;1.5104,-2.4334,.3326;1.4628,-3.1546,-.7912;-.2467,-3.7361,.4223;2.3855,-.1593,-.2079;3.5019,.857,.2198;.9744,.4435,.0041;2.5444,-1.447,.611;3.5517,2.0161,-.783;3.2326,1.4319,1.6138;4.8867,.1983,.2295;-.1065,.0474,-1.0096;-1.4201,.6537,-.6048;.4593,-2.8031,1.0454;-2.314,-.0497,.1973;-1.7503,1.9538,-.9772;.3957,-3.9275,-.7178;-3.5077,.519,.6167;-2.9372,2.5421,-.5667;-3.8067,1.8159,.2314;1.0335,1.5326,-.0184;.6302,.1999,1.0135;3.4997,-1.9324,.4177;2.4788,-1.251,1.6782;3.9071,1.7028,-1.7662;4.2522,2.7718,-.4247;2.5892,2.5128,-.9153;2.3216,2.029,1.6554;4.0572,2.0873,1.8996;3.1615,.6601,2.3819;5.1016,-.3296,-.7006;5.6528,.9663,.3485;5.0162,-.5021,1.0563;-.2275,-1.0323,-1.0982;.1632,.4113,-2.0028;2.3935,.1541,-2.1441;.2488,-2.3844,2.0166;-2.0795,-1.0631,.5015;-1.0715,2.5213,-1.6026;.1236,-4.6148,-1.5021;-4.1929,-.0453,1.2347;-3.1784,3.552,-.8698;2.1462,-3.0361,-1.5333; 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 2505 GEPOL Volume 2276.2800 GEPOL Surface-area 1261.1176 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1323.17737707 1865.36440905 -3188.54178612 -5489.94826141 2301.40647529 -0.12300534 -2641.65578977 1318.47841271 2.00356393 81.999886704375 81.999886704375 163.999773408750 -106.541774005173 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 -2765.2452 -523.6178 -396.4071 -396.1101 -393.3965 -282.7012 -282.6377 -281.6711 -281.3998 -281.3109 -280.0738 -280.0438 -279.9662 -279.9653 -279.8243 -279.8218 -279.6441 -279.5882 -279.0833 -279.0829 -279.0587 -260.5186 -199.3497 -199.1199 -199.1131 -34.8922 -31.5634 -29.4203 -28.2194 -27.6262 -26.2729 -25.8188 -24.6385 -24.2274 -23.7730 -22.8782 -21.9981 -21.6925 -21.6589 -21.4795 -21.2519 -19.9151 -19.8596 -18.9595 -18.7724 -18.2856 -17.6044 -17.1318 -16.7562 -16.5234 -16.2640 -16.0520 -15.6750 -15.4455 -15.3007 -14.9263 -14.6583 -14.3852 -14.3147 -14.1189 -13.8682 -13.8137 -13.7826 -13.1959 -12.8749 -12.7832 -12.6975 -12.3995 -12.3330 -12.1198 -11.9929 -11.9172 -11.7785 -11.6538 -11.5971 -11.5317 -11.3138 -11.1789 -10.6398 -10.1983 -9.5616 -8.8282 0.7686 1.4861 1.5387 2.4209 2.8581 3.1384 3.6070 3.6876 4.0009 4.1395 4.3377 4.4334 4.6247 4.7120 4.7329 4.8348 4.8810 5.0906 5.1881 5.3212 5.5358 5.5681 5.7138 5.9363 6.0198 6.0245 6.1162 6.3387 6.4517 6.5277 6.6056 6.6834 6.9855 7.0406 7.1518 7.2878 7.3868 7.5360 7.6944 7.8154 7.9128 8.0515 8.0981 8.3361 8.3647 8.6011 8.6608 8.8281 8.9986 9.0142 9.1940 9.2303 9.5394 9.6595 9.7264 9.9139 10.0018 10.1709 10.3979 10.4711 10.6279 10.6591 10.6977 10.8825 10.9158 10.9835 11.1621 11.4391 11.5138 11.5673 11.6308 11.9081 11.9967 12.1358 12.2502 12.2948 12.4279 12.5620 12.6669 12.7381 12.8821 13.0310 13.0869 13.2028 13.2735 13.3008 13.3915 13.5117 13.7375 13.8791 13.9906 14.0582 14.1499 14.3683 14.4134 14.5003 14.5907 14.7225 14.7699 14.8163 14.9421 14.9732 15.0112 15.1121 15.2886 15.4239 15.4602 15.7082 15.7840 15.8431 16.0259 16.0982 16.2654 16.3191 16.5023 16.5873 16.6414 16.8118 16.9624 17.1978 17.4028 17.4346 17.5432 17.7216 17.8561 18.0559 18.0814 18.2902 18.4420 18.6805 18.7258 18.8989 19.1231 19.2424 19.4119 19.7577 19.9043 20.0163 20.2034 20.2916 20.4603 20.6137 20.7301 20.7576 20.9856 21.0928 21.3638 21.6777 21.8043 22.0242 22.1269 22.2550 22.4462 22.6226 22.7135 22.8897 23.0442 23.1121 23.2966 23.3309 23.5696 23.7950 23.8161 24.0757 24.2875 24.4340 24.6417 24.8470 25.0204 25.2276 25.5278 25.5586 25.6626 25.9609 26.1553 26.3320 26.7252 26.7714 26.9201 27.0590 27.1211 27.3527 27.8213 28.0474 28.1521 28.2779 28.4191 28.5169 28.5801 28.7654 28.9310 29.0222 29.1658 29.3618 29.3939 29.4909 29.7459 30.0407 30.1486 30.3000 30.3625 30.4455 30.6442 30.8741 31.1136 31.2140 31.5770 31.7091 31.9005 31.9913 32.1310 32.2240 32.4588 32.8661 33.0015 33.1529 33.3172 33.5189 33.5626 33.7046 33.8210 34.0732 34.1410 34.3393 34.6067 34.8062 34.8987 34.9376 35.1109 35.2869 35.4055 35.5971 35.9211 36.0118 36.1795 36.2011 36.4176 36.8131 36.9215 37.0559 37.1576 37.3156 37.5558 37.6752 37.8324 37.8515 37.9584 38.1630 38.2425 38.4762 38.6067 38.7485 38.9033 39.0270 39.1731 39.2635 39.4021 39.6222 39.7795 39.9794 40.0740 40.2040 40.5270 40.8037 40.8786 40.9793 41.1803 41.3071 41.4562 41.6913 41.7462 41.8733 41.9543 42.1589 42.3981 42.6092 42.8330 42.9453 43.0304 43.1392 43.4513 43.5516 43.8031 43.8604 43.9789 44.0230 44.3343 44.4876 44.6404 44.7487 44.8774 44.9759 45.0674 45.2696 45.3599 45.6309 45.8994 46.0052 46.0794 46.1292 46.2188 46.6268 46.8418 47.1464 47.2056 47.3775 47.4401 47.7201 47.8306 48.0757 48.2661 48.3499 48.5982 48.6581 48.9414 49.0309 49.2635 49.3845 49.6168 49.8177 50.0903 50.1629 50.4967 50.6649 50.8432 51.1568 51.4611 51.5233 51.6531 51.7750 51.9333 52.0705 52.3671 52.4831 52.6172 52.8289 53.0377 53.3997 53.8486 54.2664 54.5849 54.7682 55.0338 55.2344 55.4844 55.7999 56.0458 56.1192 56.4336 56.5953 57.0635 57.3126 57.6153 57.9328 58.0660 58.1893 58.3902 58.5583 58.6959 59.1201 59.2837 59.5429 59.7233 59.9682 60.0172 60.0866 60.4139 60.5356 61.1086 61.3164 61.5388 61.8652 61.9140 62.3312 62.7501 62.8980 63.0155 63.4255 63.7431 63.8516 64.2646 64.4617 64.7119 64.7333 65.0497 65.3255 65.4015 65.5752 65.7436 65.8795 66.5287 66.7482 66.8985 67.0624 67.7223 67.9008 68.0988 68.3000 68.6571 69.1999 69.5194 69.5617 70.0286 70.7680 70.8645 71.1644 71.6378 71.9103 72.3138 72.7601 72.9402 73.1064 73.4233 73.5344 73.6993 73.9194 74.3317 74.7430 74.9416 75.2766 75.3606 75.7809 75.8306 75.9829 76.2357 76.5340 76.6788 77.0027 77.1572 77.3328 77.5996 77.7541 77.8255 77.9942 78.2835 78.3909 78.7912 78.9371 79.3412 79.5058 79.5699 79.6777 79.7693 79.8737 79.9748 80.0615 80.2482 80.4893 80.6613 80.8820 81.0196 81.1401 81.3342 81.4204 81.4858 81.7532 81.8652 82.0274 82.0936 82.2875 82.3748 82.5945 82.7956 82.8817 83.1643 83.2002 83.3547 83.4813 83.6432 83.9187 84.2638 84.4355 84.5995 84.6954 84.8036 84.9042 85.1925 85.2337 85.3812 85.6081 85.8207 85.9944 86.1182 86.2490 86.3517 86.5543 86.5879 87.0285 87.1378 87.2247 87.5322 87.6176 87.7508 88.0858 88.1663 88.3289 88.5692 88.6313 88.7319 88.8899 89.0717 89.3303 89.3798 89.4963 89.6619 89.8373 90.0553 90.1056 90.1695 90.4662 90.6470 90.7255 90.8777 91.0838 91.1998 91.3557 91.4814 91.6632 91.8427 92.0888 92.2110 92.3660 92.5998 92.6473 92.8450 92.9664 93.2145 93.3037 93.4387 93.5318 93.6410 93.8164 93.9333 94.2924 94.3645 94.5311 94.5755 94.9068 95.1271 95.4438 95.5065 95.6572 95.9716 96.1398 96.2565 96.4799 96.5344 96.7073 96.9967 97.1412 97.1820 97.3681 97.5467 97.6358 97.8705 97.9451 98.2273 98.4854 98.6170 98.9287 99.1014 99.1795 99.3038 99.5301 99.6925 99.8584 99.8852 100.2212 100.4357 100.5392 100.7591 100.8895 100.9767 101.3928 101.4988 101.6697 101.8274 102.0413 102.3090 102.4606 102.6841 102.7208 102.8538 103.0617 103.1557 103.3540 103.4775 103.7222 103.8618 103.9067 104.2183 104.4229 104.6735 104.7482 104.7912 104.9381 105.2266 105.4036 105.4960 105.5421 105.7161 106.0519 106.4183 106.5634 106.7197 106.8815 106.9533 107.2107 107.3582 107.4371 107.6671 107.7871 107.8939 108.2983 108.4186 108.6966 108.9184 108.9433 109.1217 109.1603 109.2819 109.6399 109.7822 109.9499 110.2898 110.3455 110.3915 110.8157 110.9508 111.1818 111.3164 111.3608 111.7165 111.8443 112.0589 112.4044 112.5910 112.7011 113.0439 113.1720 113.6109 113.8046 113.9192 114.0325 114.1200 114.2906 114.3379 114.6898 114.7918 114.9599 115.2240 115.3940 115.4839 115.8904 116.0140 116.1922 116.3509 116.5983 116.6603 116.7651 116.9333 117.0396 117.3320 117.4990 117.6125 117.7816 117.9218 117.9464 118.0821 118.2853 118.3865 118.5636 118.8255 119.0227 119.2103 119.3671 119.5004 119.7582 119.8306 119.9572 120.1452 120.2151 120.7648 120.8270 121.0220 121.0769 121.1981 121.5050 121.8469 122.0110 122.2248 122.4812 122.6112 122.8264 123.0243 123.2518 123.3876 123.9479 124.1036 124.4045 124.7218 124.8492 125.3312 125.3910 125.7458 126.1217 126.1920 126.4609 126.6552 127.1488 127.1973 127.3658 127.4930 127.7488 128.1069 128.3912 128.5251 128.8734 128.9552 129.4155 129.5394 129.8126 130.1623 130.1954 130.3141 130.6358 131.0313 131.0586 131.3371 131.4285 131.5483 131.8330 131.9556 132.1584 132.3010 132.4041 132.6355 133.0856 133.2933 133.4204 133.6082 133.7238 134.0465 134.3366 134.4723 134.6727 134.8696 135.1359 135.2570 135.4040 135.6273 135.6498 136.0652 136.2364 136.4800 136.5765 136.9891 137.0351 137.2380 137.6344 137.7239 138.3447 138.4592 138.6605 139.0041 139.2272 139.4889 139.8644 139.9981 140.1328 140.3479 140.6697 141.0048 141.3291 141.6099 142.1060 142.2649 142.2812 142.4931 143.1317 143.2301 143.6765 143.9420 144.6297 144.8771 145.0804 145.5831 145.8294 145.9244 146.1668 146.2758 146.6691 146.6880 147.1433 147.3254 147.3950 147.6042 147.7745 148.0613 148.4063 148.5170 148.7584 149.2811 149.7404 149.8825 150.1426 150.3462 150.4408 150.8410 150.9497 151.1659 151.2921 151.6794 152.2993 152.3589 152.5288 152.7884 153.0450 153.1412 153.6141 153.8987 154.3154 154.5937 154.8111 155.0139 155.2865 155.6003 156.2374 156.4423 156.5802 157.1055 157.2558 157.6328 157.8272 158.2317 158.4741 158.7962 159.1375 159.3098 159.4001 159.5340 159.9244 160.0429 160.3707 160.7819 161.0140 161.5499 161.8907 162.0529 162.5467 163.0564 163.3302 164.1077 164.2637 165.9939 166.8949 168.7642 171.3617 171.5657 172.4564 177.0657 178.9893 180.8020 186.5858 187.1345 188.5403 189.1490 191.4698 192.7544 197.2755 198.5274 205.1979 209.8118 221.6514 223.0187 223.5219 227.3401 229.5586 294.9652 297.4875 312.5930 616.5831 626.6284 626.9179 628.1178 634.1752 635.0368 637.0161 639.5413 641.5398 643.4565 644.8881 647.6507 647.9180 648.8163 653.1993 656.0338 711.9423 880.3937 893.9658 905.1929 1213.2856 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 -0.106546 -0.446275 0.090604 -0.030925 -0.369830 0.450207 0.203094 -0.368725 -0.164299 -0.360672 -0.355063 -0.363533 -0.012880 0.026050 0.163955 -0.219699 -0.239478 0.194450 -0.148440 -0.142814 0.086906 0.123076 0.126059 0.164653 0.138896 0.097276 0.099765 0.109813 0.098410 0.102695 0.102542 0.099095 0.101857 0.097125 0.090930 0.100928 0.232591 0.194245 0.150444 0.145826 0.203326 0.142136 0.143957 0.248268 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 17.1065 8.4463 6.9094 7.0309 7.3698 5.5498 5.7969 6.3687 6.1643 6.3607 6.3551 6.3635 6.0129 5.9739 5.8360 6.2197 6.2395 5.8056 6.1484 6.1428 5.9131 0.8769 0.8739 0.8353 0.8611 0.9027 0.9002 0.8902 0.9016 0.8973 0.8975 0.9009 0.8981 0.9029 0.9091 0.8991 0.7674 0.8058 0.8496 0.8542 0.7967 0.8579 0.8560 0.7517 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 -0.1065 -0.4463 0.0906 -0.0309 -0.3698 0.4502 0.2031 -0.3687 -0.1643 -0.3607 -0.3551 -0.3635 -0.0129 0.0261 0.1640 -0.2197 -0.2395 0.1944 -0.1484 -0.1428 0.0869 0.1231 0.1261 0.1647 0.1389 0.0973 0.0998 0.1098 0.0984 0.1027 0.1025 0.0991 0.1019 0.0971 0.0909 0.1009 0.2326 0.1942 0.1504 0.1458 0.2033 0.1421 0.1440 0.2483 1.1979 1.9793 3.3880 3.4885 3.0063 3.6273 3.8150 3.9167 3.8267 3.9290 3.9378 3.9121 3.7046 3.5997 3.9627 3.9608 4.0080 3.9446 4.0043 3.9715 3.8118 1.0033 0.9983 0.9892 0.9994 1.0089 1.0044 1.0010 1.0025 1.0036 1.0051 1.0215 1.0037 0.9972 1.0164 1.0242 1.0095 0.9834 1.0002 1.0023 0.9739 1.0073 1.0048 0.9806 1.1979 1.9793 3.3880 3.4885 3.0063 3.6273 3.8150 3.9167 3.8267 3.9290 3.9378 3.9121 3.7046 3.5997 3.9627 3.9608 4.0080 3.9446 4.0043 3.9715 3.8118 1.0033 0.9983 0.9892 0.9994 1.0089 1.0044 1.0010 1.0025 1.0036 1.0051 1.0215 1.0037 0.9972 1.0164 1.0242 1.0095 0.9834 1.0002 1.0023 0.9739 1.0073 1.0048 0.9806 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9906 0.8675 0.9774 1.0003 0.8509 1.3937 1.3986 0.9252 1.4432 1.4733 0.9672 0.8912 0.8509 0.9119 0.9199 0.9130 0.8617 1.0222 1.0195 0.9991 0.9898 0.9903 0.9943 0.9889 0.9873 0.9934 0.9917 0.9980 0.9960 0.9874 0.8206 1.0239 1.0127 1.3370 1.3550 0.9511 1.4685 0.9824 1.4682 0.9936 0.9415 1.3725 0.9825 1.3646 0.9827 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 -0.024972437 -1323.202349503134 42.62283 -37.98000 4.64283 0.85608 -4.77725 -3.92117 -1.35978 0.59978 -0.75999 6.12446 15.56714