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:-4.7975,.2589,-1.478;1.5237,.2425,-1.2079;.6937,-1.5393,.7158;-.0312,-1.6967,-.3964;-1.0219,-2.8186,1.1842;2.1909,.399,.0365;3.7269,.6322,-.2218;1.5947,1.5707,.8379;2.0331,-.9504,.7567;4.2618,-.332,-1.2882;3.9714,2.0561,-.7347;4.5458,.4321,1.0576;.272,1.3944,1.5842;-.9757,1.118,.7871;.0724,-2.2389,1.6523;-1.1979,1.6585,-.4778;-1.9841,.3369,1.3458;-1.0704,-2.4449,-.0852;-2.3668,1.4009,-1.1777;-3.1614,.0668,.6631;-3.3391,.5977,-.6028;1.5163,2.431,.1685;2.321,1.8663,1.5962;2.7023,-1.6992,.3354;2.2693,-.8539,1.8143;5.3379,-.1832,-1.3925;3.819,-.157,-2.2681;4.1156,-1.3838,-1.0378;5.0177,2.1585,-1.0277;3.7756,2.8165,.0209;3.3703,2.2927,-1.6156;4.5468,-.6046,1.3983;5.586,.7015,.8675;4.199,1.0549,1.8834;.1157,2.329,2.1321;.3747,.6349,2.3628;1.4317,1.1003,-1.6381;.4516,-2.3132,2.6591;-.458,2.2991,-.9398;-1.8493,-.0794,2.3372;-1.8338,-2.6994,-.8019;-2.5136,1.8254,-2.1618;-3.9219,-.5555,1.1153;.2105,-1.1506,-1.2245; 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 1965.0674532356 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 6.208e-06 Time for diagonalization 0.442 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.431 sec Total time needed 0.888 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:-4.7975,.2589,-1.478;1.5237,.2425,-1.2079;.6937,-1.5393,.7158;-.0312,-1.6967,-.3964;-1.0219,-2.8186,1.1842;2.1909,.399,.0365;3.7269,.6322,-.2218;1.5947,1.5707,.8379;2.0331,-.9504,.7567;4.2618,-.332,-1.2882;3.9714,2.0561,-.7347;4.5458,.4321,1.0576;.272,1.3944,1.5842;-.9757,1.118,.7871;.0724,-2.2389,1.6523;-1.1979,1.6585,-.4778;-1.9841,.3369,1.3458;-1.0704,-2.4449,-.0852;-2.3668,1.4009,-1.1777;-3.1614,.0668,.6631;-3.3391,.5977,-.6028;1.5163,2.431,.1685;2.321,1.8663,1.5962;2.7023,-1.6992,.3354;2.2693,-.8539,1.8143;5.3379,-.1832,-1.3925;3.819,-.157,-2.2681;4.1156,-1.3838,-1.0378;5.0177,2.1585,-1.0277;3.7756,2.8165,.0209;3.3703,2.2927,-1.6156;4.5468,-.6046,1.3983;5.586,.7015,.8675;4.199,1.0549,1.8834;.1157,2.329,2.1321;.3747,.6349,2.3628;1.4317,1.1003,-1.6381;.4516,-2.3132,2.6591;-.458,2.2991,-.9398;-1.8493,-.0794,2.3372;-1.8338,-2.6994,-.8019;-2.5136,1.8254,-2.1618;-3.9219,-.5555,1.1153;.2105,-1.1506,-1.2245; 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:-4.7975,.2589,-1.478;1.5237,.2425,-1.2079;.6937,-1.5393,.7158;-.0312,-1.6967,-.3964;-1.0219,-2.8186,1.1842;2.1909,.399,.0365;3.7269,.6322,-.2218;1.5947,1.5707,.8379;2.0331,-.9504,.7567;4.2618,-.332,-1.2882;3.9714,2.0561,-.7347;4.5458,.4321,1.0576;.272,1.3944,1.5842;-.9757,1.118,.7871;.0724,-2.2389,1.6523;-1.1979,1.6585,-.4778;-1.9841,.3369,1.3458;-1.0704,-2.4449,-.0852;-2.3668,1.4009,-1.1777;-3.1614,.0668,.6631;-3.3391,.5977,-.6028;1.5163,2.431,.1685;2.321,1.8663,1.5962;2.7023,-1.6992,.3354;2.2693,-.8539,1.8143;5.3379,-.1832,-1.3925;3.819,-.157,-2.2681;4.1156,-1.3838,-1.0378;5.0177,2.1585,-1.0277;3.7756,2.8165,.0209;3.3703,2.2927,-1.6156;4.5468,-.6046,1.3983;5.586,.7015,.8675;4.199,1.0549,1.8834;.1157,2.329,2.1321;.3747,.6349,2.3628;1.4317,1.1003,-1.6381;.4516,-2.3132,2.6591;-.458,2.2991,-.9398;-1.8493,-.0794,2.3372;-1.8338,-2.6994,-.8019;-2.5136,1.8254,-2.1618;-3.9219,-.5555,1.1153;.2105,-1.1506,-1.2245; 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 2496 GEPOL Volume 2256.7621 GEPOL Surface-area 1200.9953 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1323.17251374 1965.06745324 -3288.23996698 -5688.14039411 2399.90042713 -0.11387084 -2641.67800720 1318.50549346 2.00353963 82.000054511009 82.000054511009 164.000109022018 -106.555453979732 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 -2765.2619 -523.7256 -396.2956 -395.8739 -393.3050 -282.5924 -282.5410 -281.7614 -281.4055 -281.3537 -280.0893 -280.0733 -279.9764 -279.9737 -279.8336 -279.8127 -279.6617 -279.5710 -279.1016 -279.0653 -279.0317 -260.5347 -199.3658 -199.1366 -199.1289 -34.7657 -31.6639 -29.3022 -28.0896 -27.6407 -26.2724 -25.8520 -24.6435 -24.1010 -23.7905 -22.9457 -21.9525 -21.6880 -21.6299 -21.4022 -21.2110 -20.1335 -19.7116 -19.0089 -18.6591 -18.1262 -17.7283 -17.0569 -16.7907 -16.5292 -16.2369 -15.8108 -15.6470 -15.3830 -15.1994 -15.1118 -14.6380 -14.4075 -14.3813 -14.2289 -14.0298 -13.8295 -13.5249 -13.1878 -13.0501 -12.9314 -12.5197 -12.4546 -12.4098 -12.2105 -11.9777 -11.8086 -11.7394 -11.7147 -11.5584 -11.4292 -11.2432 -11.1822 -10.5899 -10.2156 -9.5378 -8.7964 0.7897 1.4656 1.4934 2.4402 2.8491 3.1833 3.6444 3.6927 4.0590 4.1061 4.3352 4.4384 4.5517 4.6520 4.7619 4.8323 5.0737 5.1603 5.2805 5.3700 5.5672 5.6440 5.8187 5.9574 6.1572 6.2022 6.2868 6.5100 6.5941 6.6653 6.7736 6.8857 6.9219 7.0529 7.1980 7.3024 7.4433 7.5080 7.6619 7.7638 7.9936 8.2157 8.3808 8.4190 8.4423 8.5817 8.6038 8.7750 8.8853 9.0279 9.1829 9.2367 9.6010 9.6968 9.8106 9.8940 9.9914 10.2213 10.2968 10.3732 10.5894 10.6505 10.9918 11.1078 11.2001 11.3002 11.3353 11.4692 11.6629 11.7285 11.8765 12.0342 12.0930 12.1758 12.2461 12.4400 12.4821 12.5706 12.7205 12.8508 13.0258 13.2095 13.2649 13.3290 13.3753 13.5079 13.6184 13.8177 13.8344 14.0002 14.0770 14.1319 14.3471 14.3849 14.4948 14.5703 14.6315 14.7762 14.8454 14.8757 14.9499 15.1084 15.2435 15.3704 15.4135 15.5811 15.7024 15.8152 15.9149 16.0848 16.1997 16.3434 16.4178 16.5528 16.5766 16.7417 16.8377 17.0162 17.1339 17.1943 17.3688 17.5686 17.8372 17.9283 18.2505 18.3566 18.4626 18.5502 18.7152 18.7621 18.9323 19.0103 19.3312 19.4249 19.7824 19.9831 20.0627 20.3571 20.4625 20.5705 20.8031 21.0485 21.2933 21.3736 21.6020 21.7253 21.7996 21.8745 21.8941 22.0152 22.1667 22.4450 22.6316 22.7065 22.9844 23.1792 23.4073 23.4693 23.5970 23.6879 23.9984 24.0370 24.0644 24.4283 24.6416 24.8138 24.8542 25.1802 25.4736 25.7222 26.0612 26.0951 26.3658 26.5052 26.5457 26.6430 26.9024 27.1986 27.2812 27.3822 27.8014 27.9121 27.9680 28.2111 28.3029 28.4492 28.5755 29.0314 29.2265 29.2758 29.4323 29.5130 29.6929 29.7901 29.8006 30.0958 30.2991 30.3810 30.5214 30.6907 30.7423 30.9951 31.0774 31.2066 31.4146 31.6017 31.7542 32.0382 32.2838 32.3322 32.8121 32.9331 33.0894 33.2605 33.2733 33.3051 33.5768 33.7840 33.9044 34.1143 34.3284 34.4269 34.6611 34.6956 34.8081 35.0199 35.1030 35.3652 35.5066 35.6088 35.9109 36.1631 36.2671 36.4778 36.5864 36.6330 36.8609 36.9807 37.1316 37.1702 37.3343 37.5450 37.6767 38.0586 38.1010 38.2553 38.3710 38.4904 38.5689 38.6297 38.7307 38.9508 39.2499 39.3196 39.4875 39.5340 39.9050 40.0218 40.1905 40.3759 40.5310 40.6088 40.9437 40.9723 41.1959 41.3985 41.6569 41.7379 41.9717 42.1541 42.2992 42.4721 42.5383 42.7180 42.8649 43.1192 43.2581 43.3208 43.7210 43.8880 44.0485 44.1186 44.2111 44.3931 44.4951 44.5184 44.7474 44.8742 45.0314 45.2202 45.3029 45.3677 45.4241 45.6950 45.7319 46.1432 46.3505 46.4374 46.5427 46.8020 47.0292 47.2173 47.3539 47.5493 47.6467 47.8745 48.0511 48.3010 48.4459 48.7245 48.8303 48.9009 49.1861 49.3546 49.6087 49.8779 49.9796 50.0528 50.1618 50.1950 50.4697 50.5601 50.7061 50.9571 50.9920 51.3925 51.9371 52.0478 52.1226 52.2117 52.6199 52.7468 52.7742 52.8987 53.1370 53.4735 53.5526 53.6766 54.2091 54.3173 54.6906 54.9022 55.3094 55.6675 56.0391 56.4271 56.7369 56.8780 57.0080 57.4324 57.4628 57.5873 57.8858 58.3406 58.5289 58.5964 58.9161 59.0827 59.2704 59.3957 59.4631 59.7842 59.9677 60.2678 60.5703 60.7817 61.1099 61.3758 61.4433 61.6510 61.9974 62.3473 62.4560 62.7617 62.9180 63.1008 63.2659 63.3671 63.8130 64.2290 64.4176 64.8177 64.9579 65.2012 65.2938 65.5441 65.8204 66.2481 66.4372 66.6232 66.9204 67.3430 67.5700 67.8173 68.1267 68.4114 68.7259 68.8742 69.3779 69.5472 69.9266 70.5449 70.6820 71.2391 71.4494 71.8240 72.3057 72.5150 72.6732 72.7645 73.1322 73.2469 73.7183 74.0637 74.1118 74.1754 74.4246 74.9295 75.0352 75.2813 75.7505 75.8879 76.1198 76.4559 76.4770 76.9443 77.1813 77.3424 77.5184 77.7521 77.7871 77.9824 78.1010 78.3394 78.7138 78.7820 78.9341 79.1490 79.3365 79.4327 79.5627 79.6341 79.8348 80.1462 80.3200 80.4502 80.5389 80.6617 80.8157 81.1089 81.2644 81.4195 81.5490 81.8300 81.9988 82.1256 82.1359 82.4142 82.5097 82.5677 82.7469 82.8947 83.0964 83.3956 83.4856 83.6207 83.7361 83.9070 84.1582 84.1879 84.3029 84.3794 84.6437 84.8424 84.8949 85.3779 85.4733 85.6070 85.7123 85.9472 86.0958 86.3273 86.4256 86.6706 86.7763 86.8564 87.0835 87.3539 87.4262 87.8094 87.8584 87.8987 88.1347 88.3869 88.6626 88.6844 88.8961 88.9840 89.1702 89.3710 89.4733 89.5824 89.7070 89.8988 90.1769 90.2596 90.3044 90.4800 90.6182 90.8125 90.9989 91.0090 91.2345 91.4458 91.6286 91.6899 91.8792 92.0718 92.2224 92.2999 92.6051 92.7477 92.8395 93.0725 93.1511 93.3600 93.5200 93.5896 93.7657 93.9869 94.2045 94.3434 94.6068 94.8514 95.0137 95.1062 95.2179 95.2842 95.4975 95.6543 95.8335 96.0359 96.1250 96.2648 96.2971 96.8069 96.9548 96.9958 97.1946 97.3760 97.6001 97.7289 97.7996 98.1005 98.2490 98.2682 98.6423 98.7098 98.8063 99.0479 99.1557 99.4323 99.6576 99.7464 99.8033 99.9731 100.1536 100.2488 100.4933 100.9342 101.0353 101.3001 101.4654 101.5244 101.8181 101.9415 102.2148 102.4185 102.6039 102.7131 102.9257 103.0786 103.1455 103.3177 103.3373 103.4746 103.7571 103.8087 103.9299 104.0544 104.3033 104.5372 104.6559 104.9389 105.0046 105.5453 105.6940 105.7416 105.8423 106.0031 106.1276 106.4930 106.5225 106.8423 106.9053 107.0007 107.1329 107.3345 107.4191 107.7973 107.9678 108.1639 108.4201 108.5868 108.6752 108.8788 108.9785 109.1503 109.3972 109.8455 109.9332 110.0649 110.2499 110.2972 110.5685 110.7127 111.0942 111.1942 111.3794 111.6642 111.7602 111.9662 112.0650 112.2749 112.6348 112.6990 112.7542 112.9668 113.2452 113.4200 113.7436 113.8749 113.9562 114.1860 114.3965 114.5221 114.8310 114.8655 115.0798 115.3540 115.5410 115.7675 115.9400 116.0602 116.1929 116.3194 116.6390 116.7767 116.8451 116.9927 117.1904 117.4308 117.6915 117.8077 117.9155 118.0531 118.1581 118.4207 118.6043 118.7506 118.8986 119.0748 119.1086 119.4384 119.6340 119.7029 119.9590 120.0333 120.1178 120.3050 120.6933 120.8408 121.0065 121.1853 121.3029 121.6264 121.8168 121.8358 122.1054 122.1089 122.2193 122.3810 122.9530 123.1128 123.3294 123.3646 123.5435 124.0232 124.2627 124.5801 124.6564 124.9724 125.3914 125.7501 125.9283 126.3726 126.7850 126.9227 127.0870 127.2151 127.4745 127.7356 127.8335 127.9233 128.3854 128.5954 128.9080 129.0754 129.5053 129.5623 129.8184 129.9565 130.1824 130.5476 130.7303 130.8763 131.2980 131.3635 131.4637 131.5587 131.7348 132.0350 132.1342 132.3706 132.6943 132.8400 132.8772 133.0723 133.2484 133.4698 133.6166 133.8120 134.0302 134.2482 134.4294 134.7794 134.8608 135.0447 135.3050 135.5155 135.6725 135.7832 136.1535 136.3027 136.5829 136.7922 136.9771 137.1701 137.5036 137.9918 138.0824 138.2764 138.7131 138.7836 138.9913 139.4138 139.7270 140.0466 140.2733 140.4921 140.8526 140.9157 141.6067 141.7169 141.9606 142.0970 142.2417 142.7287 143.0790 143.5147 143.7862 143.9502 144.1683 144.5687 144.9192 145.0641 145.4913 145.8427 146.0591 146.2658 146.3934 146.7141 146.8131 147.0296 147.3954 147.7778 147.8139 148.1301 148.3930 148.6441 149.0854 149.2359 149.2720 149.8043 150.0304 150.1820 150.5069 150.7582 150.9340 151.0384 151.6328 151.8876 152.3252 152.4248 152.5706 152.8121 153.0416 153.4151 153.5317 153.9017 154.2735 154.3682 154.5926 155.0126 155.2668 155.4260 155.7970 156.0740 156.8620 157.1728 157.5659 157.6621 157.8703 158.0496 158.3965 158.4259 158.8248 159.0628 159.2778 159.6306 159.9290 160.2611 160.3472 160.7776 160.9650 161.0853 161.7356 161.7555 162.2671 162.5919 163.0730 163.4168 163.9481 164.6864 165.1342 167.9206 169.6034 171.2677 171.7147 172.5875 177.1660 178.9756 181.5973 186.0307 186.7582 187.7791 191.4149 192.7092 193.7826 197.9452 198.9985 205.5705 210.3567 221.7534 223.0249 223.8268 227.4328 229.6626 295.0602 297.5728 312.6903 618.5279 626.6269 628.2471 629.0155 634.5681 635.6682 638.1118 640.7163 642.0301 643.6597 644.3062 647.9531 648.6816 649.1554 653.5763 655.8078 712.4325 880.9653 895.3586 905.2649 1213.3681 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 -0.105131 -0.459898 0.079744 -0.013280 -0.362811 0.450113 0.208563 -0.247665 -0.192148 -0.350914 -0.361571 -0.360356 -0.089908 0.062230 0.147995 -0.251799 -0.240583 0.171587 -0.128736 -0.140593 0.088669 0.102580 0.106069 0.174402 0.142682 0.100977 0.092071 0.097318 0.101173 0.101211 0.101589 0.098343 0.101059 0.106702 0.108251 0.094608 0.237529 0.190489 0.143354 0.153260 0.202760 0.144087 0.145261 0.250716 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 17.1051 8.4599 6.9203 7.0133 7.3628 5.5499 5.7914 6.2477 6.1921 6.3509 6.3616 6.3604 6.0899 5.9378 5.8520 6.2518 6.2406 5.8284 6.1287 6.1406 5.9113 0.8974 0.8939 0.8256 0.8573 0.8990 0.9079 0.9027 0.8988 0.8988 0.8984 0.9017 0.8989 0.8933 0.8917 0.9054 0.7625 0.8095 0.8566 0.8467 0.7972 0.8559 0.8547 0.7493 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 -0.1051 -0.4599 0.0797 -0.0133 -0.3628 0.4501 0.2086 -0.2477 -0.1921 -0.3509 -0.3616 -0.3604 -0.0899 0.0622 0.1480 -0.2518 -0.2406 0.1716 -0.1287 -0.1406 0.0887 0.1026 0.1061 0.1744 0.1427 0.1010 0.0921 0.0973 0.1012 0.1012 0.1016 0.0983 0.1011 0.1067 0.1083 0.0946 0.2375 0.1905 0.1434 0.1533 0.2028 0.1441 0.1453 0.2507 1.1986 1.9612 3.4107 3.4363 3.0078 3.6091 3.7694 3.9224 3.8731 3.9275 3.9254 3.9423 3.8375 3.5443 3.9992 3.9553 3.8661 3.9622 3.9835 3.9422 3.7952 0.9953 1.0164 0.9850 0.9853 1.0024 1.0181 1.0060 1.0060 0.9983 1.0072 1.0001 1.0037 1.0038 0.9962 1.0047 1.0089 0.9861 1.0080 0.9990 0.9748 1.0049 1.0066 1.0078 1.1986 1.9612 3.4107 3.4363 3.0078 3.6091 3.7694 3.9224 3.8731 3.9275 3.9254 3.9423 3.8375 3.5443 3.9992 3.9553 3.8661 3.9622 3.9835 3.9422 3.7952 0.9953 1.0164 0.9850 0.9853 1.0024 1.0181 1.0060 1.0060 0.9983 1.0072 1.0001 1.0037 1.0038 0.9962 1.0047 1.0089 0.9861 1.0080 0.9990 0.9748 1.0049 1.0066 1.0078 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9857 0.8130 0.9647 0.9880 0.8631 1.4045 1.4149 0.8892 1.4790 1.4416 0.9713 0.9300 0.8581 0.9149 0.9041 0.9236 0.9090 1.0154 1.0005 0.9824 0.9921 0.9966 0.9960 0.9847 0.9978 0.9920 0.9921 0.9892 0.9938 0.9892 0.9128 0.9686 1.0431 1.3113 1.2810 0.9532 1.4740 1.0003 1.4253 1.0144 0.9465 1.3629 0.9826 1.3634 0.9978 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 -0.028560860 -1323.201074600162 44.98466 -41.79653 3.18813 8.41303 -9.37398 -0.96095 6.03804 -5.28951 0.74853 3.41290 8.67491