Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 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 Cl S S F O O O N N N 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 1 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 388.7602031999998 AuxInfo=1/0/N:25,11,12,13,14,21,18,23,22,19,17,20,24,15,16,1,4,10,8,9,7,5,6,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:40nClSSFO1OO1NNN2CCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s11;s8s11;s9s12;s2s8s10;s2s5s9;s10;s17;s4s17;s3s18;s19;s1s20s21;s3;s6s7s23;s6;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s25;s25;s25;/rC:-4.2532,-.2216,.9631;1.967,-2.3886,.0965;-3.2599,.7551,-1.9418;.555,-.5694,2.3106;4.1214,-3.9328,.1089;-5.1845,2.9785,-.4607;-3.1938,3.2264,.5216;3.6827,-.5142,-.2994;4.4198,-1.6735,-.0786;1.5285,.2928,-.1374;5.7262,.8082,-.4684;6.5212,-.4384,-.1163;4.3308,.7281,.1192;5.7867,-1.6777,-.5909;2.343,-.6783,-.1256;3.7009,-2.804,.0511;.1767,.1133,.0978;-.7634,.427,-.8785;-.3173,-.294,1.3369;-2.1311,.34,-.6449;-1.6635,-.4078,1.6035;-2.5717,-.089,.6065;-3.2841,2.5712,-1.7755;-3.8629,2.9702,-.448;-5.8482,3.2848,.7655;6.2124,1.7033,-.079;5.6619,.9203,-1.5539;7.5052,-.4192,-.5861;6.6772,-.4942,.9642;4.3644,.7712,1.2127;3.7077,1.5445,-.2351;5.7586,-1.7184,-1.6836;6.265,-2.5831,-.226;-.4084,.756,-1.8467;-1.9937,-.7295,2.5825;-2.2753,2.9665,-1.8795;-3.8907,2.9337,-2.6065;-5.6277,4.3003,1.0937;-5.5785,2.584,1.5553;-6.9109,3.1987,.5589; 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 1396 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1018 ENuc 2702.7807830395 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 7.260e-06 Time for diagonalization 0.367 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.168 sec Total time needed 0.540 sec 17 16 16 9 8 8 8 7 7 7 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 1 388.7602031999998 AuxInfo=1/0/N:25,11,12,13,14,21,18,23,22,19,17,20,24,15,16,1,4,10,8,9,7,5,6,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:40nClSSFO1OO1NNN2CCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s11;s8s11;s9s12;s2s8s10;s2s5s9;s10;s17;s4s17;s3s18;s19;s1s20s21;s3;s6s7s23;s6;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s25;s25;s25;/rC:-4.2532,-.2216,.9631;1.967,-2.3886,.0965;-3.2599,.7551,-1.9418;.555,-.5694,2.3106;4.1214,-3.9328,.1089;-5.1845,2.9785,-.4607;-3.1938,3.2264,.5216;3.6827,-.5142,-.2994;4.4198,-1.6735,-.0786;1.5285,.2928,-.1374;5.7262,.8082,-.4684;6.5212,-.4384,-.1163;4.3308,.7281,.1192;5.7867,-1.6777,-.5909;2.343,-.6783,-.1256;3.7009,-2.804,.0511;.1767,.1133,.0978;-.7634,.427,-.8785;-.3173,-.294,1.3369;-2.1311,.34,-.6449;-1.6635,-.4078,1.6035;-2.5717,-.089,.6065;-3.2841,2.5712,-1.7755;-3.8629,2.9702,-.448;-5.8482,3.2848,.7655;6.2124,1.7033,-.079;5.6619,.9203,-1.5539;7.5052,-.4192,-.5861;6.6772,-.4942,.9642;4.3644,.7712,1.2127;3.7077,1.5445,-.2351;5.7586,-1.7184,-1.6836;6.265,-2.5831,-.226;-.4084,.756,-1.8467;-1.9937,-.7295,2.5825;-2.2753,2.9665,-1.8795;-3.8907,2.9337,-2.6065;-5.6277,4.3003,1.0937;-5.5785,2.584,1.5553;-6.9109,3.1987,.5589; 0 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 4 cpcm smd true smdsolvent "1-OCTANOL" 388.7602031999998 AuxInfo=1/0/N:25,11,12,13,14,21,18,23,22,19,17,20,24,15,16,1,4,10,8,9,7,5,6,3,2/CRV:6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,21.1,22.1/rA:40nClSSFO1OO1NNN2CCCCC3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHHH/rB:;;;;;;;s8;;;s11;s8s11;s9s12;s2s8s10;s2s5s9;s10;s17;s4s17;s3s18;s19;s1s20s21;s3;s6s7s23;s6;s11;s11;s12;s12;s13;s13;s14;s14;s18;s21;s23;s23;s25;s25;s25;/rC:-4.2532,-.2216,.9631;1.967,-2.3886,.0965;-3.2599,.7551,-1.9418;.555,-.5694,2.3106;4.1214,-3.9328,.1089;-5.1845,2.9785,-.4607;-3.1938,3.2264,.5216;3.6827,-.5142,-.2994;4.4198,-1.6735,-.0786;1.5285,.2928,-.1374;5.7262,.8082,-.4684;6.5212,-.4384,-.1163;4.3308,.7281,.1192;5.7867,-1.6777,-.5909;2.343,-.6783,-.1256;3.7009,-2.804,.0511;.1767,.1133,.0978;-.7634,.427,-.8785;-.3173,-.294,1.3369;-2.1311,.34,-.6449;-1.6635,-.4078,1.6035;-2.5717,-.089,.6065;-3.2841,2.5712,-1.7755;-3.8629,2.9702,-.448;-5.8482,3.2848,.7655;6.2124,1.7033,-.079;5.6619,.9203,-1.5539;7.5052,-.4192,-.5861;6.6772,-.4942,.9642;4.3644,.7712,1.2127;3.7077,1.5445,-.2351;5.7586,-1.7184,-1.6836;6.265,-2.5831,-.226;-.4084,.756,-1.8467;-1.9937,-.7295,2.5825;-2.2753,2.9665,-1.8795;-3.8907,2.9337,-2.6065;-5.6277,4.3003,1.0937;-5.5785,2.584,1.5553;-6.9109,3.1987,.5589; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl S F O N C H 2.3800 2.4900 1.7300 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2209 GEPOL Volume 2703.7368 GEPOL Surface-area 1376.6721 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2327.14241859 2702.78078304 -5029.92320163 -8576.14837499 3546.22517336 -0.03382737 -4648.01532045 2320.87290185 2.00270136 103.999987013564 103.999987013564 207.999974027127 -159.146311967439 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.4131 -2421.6009 -2420.7443 -675.1517 -524.8451 -523.2525 -523.2253 -394.8414 -394.7291 -392.4243 -283.7503 -283.4810 -283.1691 -282.4271 -281.8163 -281.2431 -280.9839 -280.8819 -280.8336 -280.7703 -280.7469 -280.2967 -280.2465 -279.6691 -279.6533 -260.6846 -220.1535 -219.2489 -199.5221 -199.2861 -199.2722 -164.4655 -164.3570 -164.2513 -163.5840 -163.4802 -163.3087 -37.0849 -33.7757 -33.1403 -31.8530 -31.2266 -29.5400 -28.0668 -27.2277 -26.4117 -26.0457 -25.5562 -24.6594 -24.1984 -23.6771 -22.8978 -22.6881 -21.4133 -21.3346 -20.9367 -20.2436 -19.7434 -19.2217 -18.4920 -18.3222 -17.8917 -17.4150 -17.0213 -16.8525 -16.5202 -16.4989 -16.3138 -16.2726 -16.2161 -15.9619 -15.5542 -15.3365 -15.1033 -14.9779 -14.9352 -14.8676 -14.6792 -14.5055 -14.3356 -13.9450 -13.9012 -13.6339 -13.4545 -13.2363 -13.0096 -12.7394 -12.5376 -12.3864 -12.1156 -11.9779 -11.9095 -11.7163 -11.4255 -11.3046 -11.1822 -11.0597 -10.6339 -10.4104 -10.0828 -9.6196 -9.0360 -8.9328 -8.2682 0.9212 0.9500 1.7612 1.9168 2.0394 2.2987 2.6595 3.3349 3.4721 3.8136 3.9653 4.1179 4.1645 4.3347 4.5096 4.6272 4.7445 4.9081 4.9461 4.9732 5.2056 5.2873 5.3958 5.4640 5.6186 5.6896 5.7334 5.8316 5.9639 6.0779 6.2610 6.3528 6.4788 6.6821 6.8238 6.8609 7.1886 7.3037 7.4677 7.5172 7.6443 7.7900 7.8851 7.9567 8.0769 8.2635 8.3732 8.3897 8.5159 8.6657 8.7823 8.8098 9.0443 9.1160 9.1513 9.2770 9.4585 9.5723 9.6301 9.7091 9.7762 9.9981 10.3063 10.3418 10.4249 10.5402 10.7034 10.8109 10.8967 10.9839 11.1597 11.3384 11.4756 11.5176 11.6735 11.7864 11.9774 12.1877 12.2937 12.4842 12.6630 12.7422 12.8394 12.8809 12.8919 13.0775 13.1699 13.2393 13.2845 13.3277 13.4004 13.4969 13.5544 13.6167 13.7688 13.8723 13.9546 14.0144 14.1220 14.1826 14.2424 14.2696 14.4651 14.5618 14.6228 14.6847 14.8555 14.8922 15.0109 15.0280 15.2130 15.4055 15.4585 15.5999 15.6318 15.7108 15.8282 16.0564 16.1458 16.2541 16.5828 16.6750 16.9090 16.9406 17.0087 17.0705 17.2428 17.4742 17.7215 17.8176 17.9084 18.0609 18.2275 18.2701 18.4429 18.6860 18.8135 18.9371 19.0411 19.1402 19.4457 19.5871 19.7059 19.7272 19.9243 20.2004 20.3911 20.4447 20.5573 20.9421 21.0795 21.2092 21.2517 21.3627 21.4797 21.5952 21.9091 21.9928 22.1149 22.4015 22.4356 22.5086 22.8293 22.8981 23.0947 23.2208 23.4729 23.5976 23.6651 23.9437 24.0498 24.1565 24.2119 24.4303 24.5812 24.7219 24.9704 25.1366 25.1841 25.3244 25.4337 25.5796 25.7140 25.8894 26.2339 26.4324 26.4500 26.5583 26.6146 26.8417 27.0152 27.1984 27.2350 27.3807 27.5314 27.7389 27.9552 28.0156 28.2632 28.4582 28.4967 28.9744 29.0928 29.2160 29.2967 29.6388 29.7095 29.7835 30.2317 30.3563 30.5354 30.6105 30.7546 30.8188 30.8839 31.0037 31.2638 31.3414 31.5276 31.5992 31.7169 31.8783 31.9180 32.1277 32.3038 32.5272 32.7451 33.1518 33.1765 33.2608 33.3742 33.4648 33.9760 34.0449 34.1988 34.2051 34.4094 34.7236 34.8759 35.2340 35.5085 35.5676 35.7308 35.9128 35.9604 36.3498 36.4258 36.6405 36.6923 36.8154 37.0537 37.3260 37.3801 37.6537 37.8227 37.9167 38.0577 38.1841 38.3995 38.5300 38.5948 38.6328 39.0755 39.4136 39.4573 39.6798 39.8733 39.9626 40.2322 40.3939 40.5872 40.9280 41.2465 41.3764 41.5982 41.7208 41.7991 41.9020 41.9662 42.1791 42.3097 42.5295 42.6320 42.7917 42.9458 43.1874 43.2252 43.3147 43.4453 43.5256 43.6332 43.8811 44.0172 44.0418 44.1567 44.3924 44.4948 44.6654 44.8238 45.0129 45.0540 45.2401 45.3375 45.4283 45.6657 45.8541 45.9777 46.2335 46.2468 46.4861 46.6110 46.7300 46.9889 47.1953 47.3630 47.3796 47.4479 47.5094 47.6900 47.8130 47.9937 48.3024 48.3710 48.5315 48.6509 48.9059 49.0630 49.1912 49.5317 49.6588 50.0710 50.1552 50.3204 50.7132 50.9073 51.1409 51.3378 51.5518 51.8687 52.1020 52.2825 52.4304 52.6265 52.7405 52.8675 53.0192 53.2096 53.3930 53.5592 53.7876 53.8760 54.0069 54.5288 54.6207 54.7829 54.8953 54.9755 55.2777 55.4786 55.6361 55.9921 56.1795 56.6609 56.6880 56.9712 57.0326 57.2894 57.5902 57.6291 57.9642 58.1153 58.1829 58.7516 58.9931 59.2341 59.2883 59.5147 59.6139 59.6530 59.9129 60.2316 60.4446 60.5398 60.7002 60.8142 61.0274 61.3100 61.5214 61.8002 62.0949 62.2812 62.3958 63.0674 63.2717 63.4334 63.4882 63.6850 63.7638 64.0464 64.3717 64.5763 64.7083 64.7549 65.1305 65.2535 65.3449 65.6118 65.8134 65.8398 66.0562 66.5275 66.6080 66.8975 67.1055 67.3239 67.9723 68.1776 68.6136 68.7670 69.0560 69.0882 69.2507 69.5611 70.2990 70.3801 71.0198 71.1526 71.2851 71.5323 71.6230 71.7661 72.4380 72.5380 72.8395 73.1636 73.3263 73.5361 74.1517 74.3237 74.4065 75.0996 75.2527 75.2973 75.3370 76.0692 76.2297 76.3680 76.4427 76.6722 76.8064 76.9945 77.3303 77.4511 77.5163 77.8814 78.0675 78.1897 78.3412 78.5655 78.8566 78.8592 78.9945 79.4058 79.5994 79.8454 79.8967 80.1331 80.3393 80.4438 80.7777 81.0099 81.2765 81.3128 81.4327 81.6676 81.8338 81.9623 82.0320 82.2028 82.2552 82.4165 82.4918 82.7072 82.9781 83.1220 83.2756 83.3903 83.4739 83.7543 83.7780 83.9017 84.0103 84.2251 84.5386 84.7194 84.8318 84.9948 85.3108 85.4187 85.5937 85.7581 85.9333 86.1573 86.3071 86.4456 86.7677 86.9299 87.0606 87.1721 87.2606 87.4093 87.4845 87.7928 87.9852 88.1607 88.2565 88.3236 88.4940 88.7309 88.9395 89.1378 89.1777 89.3581 89.4282 89.5815 89.6776 89.8719 89.9020 90.0343 90.2588 90.3121 90.4702 90.6787 90.9649 90.9910 91.1433 91.4568 91.5781 91.8352 91.8972 92.0940 92.2405 92.3420 92.5389 92.7433 92.8493 93.0230 93.2368 93.2797 93.3591 93.7262 93.8418 93.9923 94.1428 94.3042 94.5625 94.7125 94.7413 94.9674 95.2608 95.4226 95.4378 95.8609 96.1300 96.2985 96.4215 96.5108 96.7078 96.8896 97.0803 97.2660 97.3247 97.5208 97.7752 97.8184 98.0918 98.3761 98.4814 98.5888 98.6216 98.7230 99.0719 99.2668 99.4477 99.6074 100.0183 100.3359 100.4555 100.6267 101.0104 101.2257 101.4117 101.8388 101.9255 102.0702 102.1151 102.2277 102.4622 102.5857 102.7164 102.8994 103.0873 103.2091 103.2603 103.4875 103.6684 103.9091 104.2111 104.3317 104.5924 104.6713 104.8635 105.1052 105.4206 105.8125 105.9486 106.1639 106.3942 106.6203 106.8364 107.0049 107.1123 107.5209 107.6604 107.6977 107.8774 108.2801 108.4054 108.5745 108.8460 108.9120 109.2171 109.3546 109.4773 109.5617 109.9865 110.1988 110.3528 110.5832 111.1673 111.4075 111.5888 111.8227 112.1656 112.3206 112.3775 112.7261 112.7669 112.9945 113.2657 113.6086 113.6581 113.7425 113.8891 114.0572 114.1518 114.2937 114.4932 115.0191 115.3105 115.4887 115.7133 115.8292 116.0021 116.2506 116.2963 116.5333 116.6601 116.7605 117.0177 117.2895 117.3405 117.6600 117.9374 117.9731 118.2286 118.2928 118.4859 118.7908 118.8650 119.1043 119.3820 119.4749 119.9288 120.0424 120.0896 120.7751 120.8872 121.1900 121.6946 121.8611 121.9155 122.3918 122.9451 123.0336 123.5216 123.9524 124.0522 124.2128 124.4862 124.6158 125.1521 125.4712 125.6797 125.7061 125.9919 126.3077 126.4886 126.6417 126.9645 128.0863 128.6684 128.9821 129.2928 129.5986 130.0847 130.8076 131.3245 131.8014 132.1495 132.3407 132.4133 132.7562 133.0982 133.2053 133.3449 133.6192 134.1668 134.5091 134.8720 135.2968 135.4629 135.4945 135.7526 136.0856 136.2530 136.6692 136.9626 137.1840 137.4983 137.7262 137.8792 138.3302 138.5199 138.7909 139.1928 139.3902 139.8441 140.0750 140.5137 140.8053 141.0424 141.1311 141.3758 141.8499 142.4381 142.6220 142.9311 143.4651 143.5370 143.6917 144.0111 144.2509 144.3194 144.4582 144.7706 145.0458 145.3571 145.6204 146.4129 146.5564 146.9015 147.5875 147.6176 148.0688 148.4498 148.6376 148.8279 148.9179 148.9900 149.1177 149.4639 149.6696 150.2549 150.4000 150.6315 151.3256 151.3537 151.8217 152.7418 152.9849 153.0284 153.4868 153.7243 153.9352 154.1932 154.2403 154.3642 154.4666 154.6880 154.9323 155.1007 155.1248 155.9144 156.2502 156.4769 156.7469 156.8876 157.1877 157.5979 157.7809 158.4067 158.9601 159.2580 159.4515 160.4750 160.8691 161.3019 162.6213 162.8574 164.4067 164.4643 164.8746 166.3848 168.3818 168.5887 169.8251 170.6558 170.7091 171.0179 172.1512 172.4598 173.9237 175.8746 176.4308 177.7650 178.5007 179.5510 180.6345 184.0558 184.3157 185.6541 186.2813 186.9158 188.0583 188.2033 188.7390 189.1411 189.1707 189.2721 189.7089 190.2941 190.6711 191.1381 192.2661 192.4529 192.6371 194.3498 194.5881 195.4671 195.7630 196.0918 197.6214 199.8697 200.9777 203.2600 203.3722 205.1792 205.5450 211.0785 223.1078 223.4328 224.5680 227.5162 229.9009 230.0664 235.5972 241.1044 244.9334 247.9317 248.1755 249.8195 257.1505 259.6735 259.9474 262.9540 296.4472 298.6131 313.0625 547.1383 549.2850 611.4961 625.0743 627.7370 631.0922 632.0740 632.7501 634.0157 636.2364 639.6384 640.2255 640.7328 641.7445 642.1606 645.1853 648.1953 715.2578 891.6996 896.3899 901.4851 1197.1056 1197.9687 1205.8512 1564.3443 -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 Cl S S F O O O N N N 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 -0.070249 0.008618 -0.104035 -0.205613 -0.453083 -0.269879 -0.440334 -0.050191 -0.030750 -0.367194 -0.115957 -0.112559 -0.059323 -0.064998 0.221979 0.272334 0.030440 -0.135876 0.232139 0.014649 -0.136181 0.054599 -0.118906 0.370439 -0.111196 0.083918 0.077752 0.083958 0.079497 0.113454 0.104983 0.118960 0.102293 0.119928 0.136151 0.126386 0.142480 0.120174 0.102221 0.128969 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 Cl S S F O O O N N N 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 17.0702 15.9914 16.1040 9.2056 8.4531 8.2699 8.4403 7.0502 7.0308 7.3672 6.1160 6.1126 6.0593 6.0650 5.7780 5.7277 5.9696 6.1359 5.7679 5.9854 6.1362 5.9454 6.1189 5.6296 6.1112 0.9161 0.9222 0.9160 0.9205 0.8865 0.8950 0.8810 0.8977 0.8801 0.8638 0.8736 0.8575 0.8798 0.8978 0.8710 17.0000 16.0000 16.0000 9.0000 8.0000 8.0000 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 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 -0.0702 0.0086 -0.1040 -0.2056 -0.4531 -0.2699 -0.4403 -0.0502 -0.0308 -0.3672 -0.1160 -0.1126 -0.0593 -0.0650 0.2220 0.2723 0.0304 -0.1359 0.2321 0.0146 -0.1362 0.0546 -0.1189 0.3704 -0.1112 0.0839 0.0778 0.0840 0.0795 0.1135 0.1050 0.1190 0.1023 0.1199 0.1362 0.1264 0.1425 0.1202 0.1022 0.1290 1.2515 2.5112 2.2054 1.0856 2.0669 2.1153 2.0452 3.0943 3.1037 2.9672 3.9119 3.9075 3.8931 3.9030 4.1952 4.3624 3.8931 4.0655 4.0270 3.8294 3.9943 3.8512 3.8877 4.1740 3.8504 1.0149 1.0167 1.0158 1.0161 1.0049 1.0196 1.0012 1.0195 1.0293 1.0124 1.0174 1.0143 0.9940 1.0025 0.9938 1.2515 2.5112 2.2054 1.0856 2.0669 2.1153 2.0452 3.0943 3.1037 2.9672 3.9119 3.9075 3.8931 3.9030 4.1952 4.3624 3.8931 4.0655 4.0270 3.8294 3.9943 3.8512 3.8877 4.1740 3.8504 1.0149 1.0167 1.0158 1.0161 1.0049 1.0196 1.0012 1.0195 1.0293 1.0124 1.0174 1.0143 0.9940 1.0025 0.9938 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0816 1.1468 1.1546 0.9797 0.9782 1.0208 1.9015 1.2125 0.8685 1.9231 0.8498 0.9052 1.2238 0.9078 1.2459 1.7212 1.0312 0.9455 0.9472 1.0023 1.0014 0.9429 1.0011 1.0022 0.9863 0.9827 0.9923 0.9811 1.4131 1.3463 1.4370 0.9587 1.4712 1.2920 1.3611 0.9641 0.9382 0.9948 0.9696 0.9823 0.9775 0.9790 0 21 1 14 1 15 2 19 2 22 3 18 4 15 5 23 5 24 6 23 7 8 7 12 7 14 8 13 8 15 9 14 9 16 10 11 10 12 10 25 10 26 11 13 11 27 11 28 12 29 12 30 13 31 13 32 16 17 16 18 17 19 17 33 18 20 19 21 20 21 20 34 22 23 22 35 22 36 24 37 24 38 24 39 -0.020996305 -2327.163414897342 23.41159 -21.70637 1.70522 15.27924 -13.37639 1.90285 -6.11641 5.37911 -0.73730 2.65936 6.75956