Orca 5.0.3 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 Cl F F F F F F F O O 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 1 2 2 2 2 2 2 2 3 3 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 5 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.9035,2.2138,.5223;-4.2885,3.3805,-2.1789;-5.8551,1.9217,-2.3281;-3.918,1.5025,-3.1646;2.953,1.6014,.334;3.4639,-3.0477,-.0713;5.6679,-2.9327,1.4206;5.1613,1.7192,1.8213;.8034,-.7789,.1559;-.6196,-.7921,-1.5584;-2.6824,-1.6232,.6712;-2.8083,-.1292,.5386;-1.4352,-.7714,.7067;-2.9951,-2.5271,-.4946;-3.0973,-2.2116,1.998;-3.2312,.4884,-.7173;-.421,-.7825,-.3669;-4.1137,1.4749,-.8262;1.9051,-.7653,-.7593;-4.5403,2.0678,-2.1309;3.1493,-.7211,.0692;3.6168,.474,.5896;3.8691,-1.8615,.3825;5.014,-1.8005,1.1531;4.7628,.5324,1.3583;5.4992,-.6036,1.6544;6.7416,-.5584,2.4866;-3.139,.3808,1.4355;-1.0136,-.6303,1.6945;-4.0692,-2.7193,-.5256;-2.7062,-2.1339,-1.4649;-2.4939,-3.488,-.3674;-2.5702,-3.1489,2.1861;-2.8876,-1.5381,2.8298;-4.168,-2.4243,2.0028;-2.8121,.1106,-1.6392;1.8455,.1053,-1.4139;1.8853,-1.6516,-1.3938;7.4886,-1.2599,2.1196;7.1923,.4309,2.4832;6.5233,-.8206,3.5231; 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 1479 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1044 ENuc 2688.1475864224 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 1.155e-05 Time for diagonalization 0.879 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.604 sec Total time needed 1.499 sec 17 9 9 9 9 9 9 9 8 8 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 1 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.9035,2.2138,.5223;-4.2885,3.3805,-2.1789;-5.8551,1.9217,-2.3281;-3.918,1.5025,-3.1646;2.953,1.6014,.334;3.4639,-3.0477,-.0713;5.6679,-2.9327,1.4206;5.1613,1.7192,1.8213;.8034,-.7789,.1559;-.6196,-.7921,-1.5584;-2.6824,-1.6232,.6712;-2.8083,-.1292,.5386;-1.4352,-.7714,.7067;-2.9951,-2.5271,-.4946;-3.0973,-2.2116,1.998;-3.2312,.4884,-.7173;-.421,-.7825,-.3669;-4.1137,1.4749,-.8262;1.9051,-.7653,-.7593;-4.5403,2.0678,-2.1309;3.1493,-.7211,.0692;3.6168,.474,.5896;3.8692,-1.8615,.3825;5.014,-1.8005,1.1531;4.7628,.5324,1.3583;5.4992,-.6036,1.6544;6.7416,-.5584,2.4866;-3.139,.3808,1.4355;-1.0136,-.6303,1.6945;-4.0692,-2.7193,-.5256;-2.7062,-2.1339,-1.4649;-2.4939,-3.488,-.3674;-2.5702,-3.1489,2.1861;-2.8876,-1.5381,2.8298;-4.168,-2.4243,2.0028;-2.8121,.1106,-1.6392;1.8455,.1053,-1.4139;1.8853,-1.6516,-1.3938;7.4886,-1.2599,2.1196;7.1923,.4309,2.4832;6.5233,-.8206,3.5231; 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" 404.62252239999975 AuxInfo=1/0/N:27,14,15,16,19,26,21,12,18,13,24,25,23,22,17,11,20,1,7,8,6,5,2,3,4,10,9/E:(2,3)(11,12)(13,14)(19,20)(21,22)(23,24,25)/CRV:4.3,6.3,7.3,9.3,11.3,12.3,13.3,14.3,15.3,26.1/rA:41nClFFFFFFFOO1CCCCCC3C3C3CCC3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:;;;;;;;;;;s11;s11s12;s11;s11;s12;s9s10s13;s1s16;s9;s2s3s4s18;s19;s5s21;s6s21;s7s23;s8s22;s24s25;s26;s12;s13;s14;s14;s14;s15;s15;s15;s16;s19;s19;s27;s27;s27;/rC:-4.9035,2.2138,.5223;-4.2885,3.3805,-2.1789;-5.8551,1.9217,-2.3281;-3.918,1.5025,-3.1646;2.953,1.6014,.334;3.4639,-3.0477,-.0713;5.6679,-2.9327,1.4206;5.1613,1.7192,1.8213;.8034,-.7789,.1559;-.6196,-.7921,-1.5584;-2.6824,-1.6232,.6712;-2.8083,-.1292,.5386;-1.4352,-.7714,.7067;-2.9951,-2.5271,-.4946;-3.0973,-2.2116,1.998;-3.2312,.4884,-.7173;-.421,-.7825,-.3669;-4.1137,1.4749,-.8262;1.9051,-.7653,-.7593;-4.5403,2.0678,-2.1309;3.1493,-.7211,.0692;3.6168,.474,.5896;3.8691,-1.8615,.3825;5.014,-1.8005,1.1531;4.7628,.5324,1.3583;5.4992,-.6036,1.6544;6.7416,-.5584,2.4866;-3.139,.3808,1.4355;-1.0136,-.6303,1.6945;-4.0692,-2.7193,-.5256;-2.7062,-2.1339,-1.4649;-2.4939,-3.488,-.3674;-2.5702,-3.1489,2.1861;-2.8876,-1.5381,2.8298;-4.168,-2.4243,2.0028;-2.8121,.1106,-1.6392;1.8455,.1053,-1.4139;1.8853,-1.6516,-1.3938;7.4886,-1.2599,2.1196;7.1923,.4309,2.4832;6.5233,-.8206,3.5231; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O C H 2.3800 1.7300 1.6280 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 2387 GEPOL Volume 2581.0942 GEPOL Surface-area 1449.2823 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.4s) Overall time for CPCM initialization 1.7s -1965.99365892 2688.14758642 -4654.14124534 -8056.18523270 3402.04398736 -0.01943400 -3925.80573709 1959.81207817 2.00315417 105.999982706686 105.999982706686 211.999965413372 -152.598446659406 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.6024 -675.6126 -675.4749 -675.4718 -675.3670 -675.3630 -675.2816 -675.2812 -524.9304 -523.2235 -286.8140 -283.5632 -282.6294 -282.6124 -282.5028 -282.4871 -281.7819 -281.6514 -280.8253 -280.7332 -280.6571 -280.6231 -280.4356 -280.3558 -279.7332 -279.3243 -279.2957 -260.8709 -199.7109 -199.4673 -199.4613 -39.3960 -37.4665 -37.4464 -37.0418 -37.0300 -36.8981 -36.7729 -33.8563 -31.2747 -27.9777 -27.7813 -27.4560 -25.6059 -24.6100 -24.1286 -24.0281 -23.4346 -22.9104 -22.1917 -21.9372 -21.0058 -20.8314 -20.4426 -19.9688 -19.4221 -19.3618 -18.9169 -18.6065 -18.5002 -18.4016 -18.0171 -17.8325 -17.5436 -17.0493 -16.9499 -16.9127 -16.4861 -16.2476 -16.0613 -15.9814 -15.9726 -15.8367 -15.6977 -15.6538 -15.4689 -15.0783 -14.9458 -14.9237 -14.7741 -14.6521 -14.4309 -14.2332 -14.1437 -14.1340 -14.0816 -13.9744 -13.7364 -13.4946 -13.2888 -13.2657 -13.0513 -13.0420 -12.9502 -12.8586 -12.6760 -12.4011 -12.0316 -11.5350 -11.3854 -11.2964 -10.6398 -10.3913 -9.5189 -9.2777 -9.1668 1.0754 1.2292 1.8635 2.2472 2.6768 2.9891 3.4245 3.9430 4.1151 4.3735 4.5870 4.7373 4.9026 4.9257 5.0147 5.1840 5.2902 5.4897 5.5053 5.5880 5.7657 5.9886 6.2112 6.2524 6.2947 6.3855 6.4735 6.6307 6.6675 6.8534 6.9591 6.9642 7.2698 7.3082 7.3479 7.4097 7.5852 7.6926 7.8847 7.9311 8.0631 8.2368 8.3303 8.4614 8.7400 8.8367 8.9028 9.0804 9.1619 9.2499 9.3048 9.5680 9.6214 9.6611 9.7576 9.8286 10.0763 10.2978 10.4708 10.6068 10.6633 10.7571 10.9815 11.0514 11.2180 11.3653 11.3738 11.5335 11.5938 11.7785 11.9868 12.0529 12.2213 12.2597 12.3310 12.4456 12.6507 12.7408 12.7930 12.9625 13.0843 13.1510 13.1717 13.2820 13.3985 13.5436 13.5729 13.6749 13.7311 13.8608 13.9843 14.0326 14.1694 14.3417 14.4351 14.5038 14.7136 14.7962 14.8728 15.0365 15.1589 15.2427 15.2851 15.2996 15.4110 15.4561 15.6050 15.8628 15.9727 16.0934 16.2096 16.5190 16.6064 16.6336 16.8706 16.9108 16.9797 17.1503 17.2931 17.4002 17.4964 17.6614 17.7932 17.9080 18.1000 18.2732 18.5287 18.6820 18.9145 19.0281 19.2080 19.4327 19.5819 19.6547 19.8465 20.0163 20.1914 20.3091 20.7027 20.7686 20.8729 21.0521 21.0889 21.3255 21.4485 21.5243 21.7961 21.9428 21.9726 22.1495 22.3781 22.5258 22.5840 22.9030 22.9697 23.1119 23.2535 23.5040 23.6302 23.7894 23.9948 24.1356 24.2079 24.2936 24.3595 24.5164 24.6335 24.8504 25.0223 25.0714 25.2140 25.3449 25.4456 25.8047 25.8303 25.9880 26.1357 26.3182 26.5524 26.6822 26.7906 26.9618 27.1205 27.1900 27.4029 27.5047 27.6817 27.8122 28.0209 28.0288 28.2552 28.3831 28.4939 28.6589 28.8267 28.8504 28.8816 29.1360 29.2941 29.4486 29.6593 29.7981 30.2001 30.2278 30.3249 30.4438 30.6117 30.7762 31.0182 31.1605 31.2626 31.3217 31.5452 31.7726 31.7817 32.0567 32.1000 32.2898 32.3501 32.6520 32.7164 33.0213 33.2852 33.3962 33.4730 33.7086 33.7801 33.9401 34.0396 34.1939 34.4602 34.5965 34.8489 35.0273 35.2954 35.4283 35.5977 35.9475 36.1418 36.2851 36.3607 36.5151 36.6451 37.0081 37.1331 37.2607 37.4263 37.5161 37.7759 38.0118 38.1389 38.2544 38.5423 38.7307 38.9071 39.2676 39.3383 39.5948 39.7797 40.0023 40.1560 40.2761 40.6890 40.9351 41.0439 41.2065 41.3782 41.7011 41.9646 42.0194 42.1167 42.3145 42.4560 42.6484 42.6962 42.9959 43.0664 43.0956 43.1968 43.3492 43.5587 43.6990 43.7410 43.8908 44.0024 44.1916 44.4050 44.4457 44.5663 44.6875 44.9195 45.0759 45.4372 45.5535 45.7647 45.9242 46.1059 46.5093 46.7165 47.2149 47.3599 47.6249 47.7029 47.8937 48.1300 48.5547 48.7436 49.1396 49.3473 49.6326 49.8765 50.1376 50.3706 50.4622 50.7001 50.9676 51.1538 51.4035 51.4936 52.0399 52.1887 52.2977 52.5776 52.6774 52.7255 52.7810 53.0965 53.1516 53.6250 53.6380 54.0707 54.6552 55.1393 55.1918 55.3908 55.5303 55.8503 56.1752 56.2730 56.3857 56.4697 56.5497 56.7646 56.9578 57.0920 57.3115 57.6456 57.9636 58.1330 58.8576 58.8730 59.1605 59.2049 59.2826 59.4763 59.6009 59.8425 60.2496 60.3328 60.4109 60.5066 60.6277 61.1268 61.1417 61.2512 61.3388 61.6051 61.8951 62.0580 62.3013 62.5364 62.7772 62.9312 63.0444 63.4262 63.5718 63.7747 63.9705 64.2621 64.3783 64.6228 64.7942 65.0641 65.3116 65.3683 65.7072 66.4354 66.6634 66.7790 66.9724 67.1126 67.2418 67.3541 67.6045 67.9983 68.5788 68.9065 69.2216 69.5000 69.8708 70.0790 70.4254 70.7441 70.9274 70.9802 71.2415 71.2792 71.4062 71.5237 71.6689 71.8128 71.9858 72.2723 72.4466 72.6856 72.8354 72.9448 73.0714 73.1979 73.5356 73.9365 74.2452 74.2802 74.5193 75.0293 75.2078 75.5558 75.6649 76.0928 76.1951 76.5904 76.6531 76.7638 77.0726 77.4726 77.7308 77.7780 78.0347 78.5091 78.5429 78.5974 78.8016 78.8674 79.0486 79.1922 79.2606 79.3735 79.5707 79.6203 79.9064 79.9464 80.1803 80.2824 80.4030 80.6128 80.7320 81.0086 81.0578 81.2667 81.4413 81.5352 81.6679 81.8178 81.9525 81.9741 82.1316 82.3898 82.4433 82.9937 83.0930 83.2863 83.3720 83.4395 83.6742 83.8489 84.0390 84.0838 84.3773 84.4617 84.5348 84.6752 84.7694 84.9287 85.0670 85.1360 85.3855 85.4526 85.5529 85.7146 85.7663 85.9413 86.2029 86.3304 86.5535 86.7371 86.8779 86.9507 87.1221 87.3203 87.6001 87.7156 87.8335 87.9808 88.4889 88.5994 88.6493 88.8460 89.0181 89.2313 89.4649 89.5882 89.7822 89.8482 90.0260 90.0505 90.1549 90.2845 90.3256 90.4896 90.9141 90.9944 91.1654 91.2569 91.4365 91.5965 91.8144 92.0123 92.0786 92.2626 92.3033 92.5268 92.6132 92.9072 93.0521 93.1148 93.4402 93.5095 93.6766 94.1303 94.2177 94.3089 94.3482 94.6739 94.7956 94.9968 95.1080 95.2250 95.3145 95.4879 95.8273 95.8948 95.9489 96.2609 96.3240 96.6601 96.7837 96.8119 97.1199 97.2871 97.3444 97.7332 97.9283 98.0796 98.1151 98.3594 98.5444 98.7461 98.9929 99.0588 99.4629 99.5705 99.6810 99.7858 99.8470 100.0513 100.3091 100.3386 100.4400 100.7249 100.8544 101.1743 101.2928 101.3480 101.5171 101.7699 102.1157 102.4302 102.6895 102.7806 102.9229 103.2731 103.6070 103.8123 104.0838 104.1385 104.2334 104.9083 104.9423 105.1764 105.5118 105.5903 105.7327 105.9463 105.9978 106.3088 106.4265 106.9693 107.0484 107.3492 107.4091 107.9205 108.0043 108.2880 108.5416 108.6171 108.8719 109.0494 109.3059 109.3595 109.5810 109.6969 109.7284 109.8789 110.1023 110.2821 110.4821 110.5947 110.7502 110.9770 111.1508 111.2941 111.4969 111.6213 111.7908 112.1353 112.2140 112.4913 112.7223 112.9530 113.0691 113.2152 113.2732 113.3639 113.3918 113.6456 114.0294 114.2057 114.6215 114.9346 115.1273 115.1550 115.3424 115.4873 115.6535 115.6778 115.7530 116.0608 116.1933 116.3705 116.5184 116.6168 116.8136 117.0126 117.2535 117.3593 117.4874 117.6293 118.0183 118.2484 118.3563 118.6495 118.8359 119.0161 119.1291 119.4308 119.5375 120.1463 120.3601 120.6099 120.7461 121.2415 121.3371 121.5173 121.6690 121.8695 122.3867 122.8111 122.8818 123.2831 123.4598 123.6357 123.7326 124.1442 124.5507 124.9823 125.3101 125.5930 125.7593 126.0725 126.1662 126.5422 126.9949 127.1235 127.4972 128.0543 128.5341 129.0543 129.3564 129.7604 130.3279 130.3879 130.4909 130.7517 131.1455 131.8886 132.3720 132.6188 132.9407 133.0734 133.4105 133.8242 133.9003 134.2014 134.3280 134.5830 135.0241 135.2119 136.3041 136.4649 136.9016 137.0357 137.1325 137.7053 137.9814 138.3575 138.4930 138.7375 139.4178 139.6512 139.8889 140.4348 140.5318 141.2544 141.6693 141.8054 141.9393 142.1800 142.7837 142.9885 143.5077 144.0285 144.5112 144.8818 145.1407 145.4583 145.8194 146.0244 146.1102 146.5399 146.7924 147.0105 147.4046 147.5705 148.2672 149.0616 149.2273 149.4584 149.7490 149.8398 149.9036 150.1223 150.4653 150.7429 150.8663 151.3631 151.9669 152.2562 152.6027 152.6956 153.0078 153.1617 153.7247 153.9048 154.2016 154.3620 154.5740 154.9529 155.5449 157.0375 157.1942 157.3426 157.7104 158.0982 158.5625 159.3968 159.6088 160.3048 160.9078 161.9750 162.6177 164.0957 165.1153 167.7660 168.4561 171.9064 172.4667 175.7332 178.1787 178.7085 182.2536 186.4536 186.8623 187.3259 188.4087 188.5246 188.7533 188.7804 188.8507 188.9104 188.9166 188.9775 189.0221 189.1218 189.1594 189.1694 189.4036 189.4086 189.5131 189.5543 189.7522 191.2969 191.3289 192.0455 192.3117 192.4697 192.8524 192.9879 193.0499 193.1394 193.7587 194.0190 194.4106 195.0212 195.8619 196.2177 196.6206 197.4721 197.9318 198.0351 199.3375 200.7526 201.4174 201.8840 202.6285 202.8853 202.9004 204.0541 205.0833 205.5240 205.9711 206.4927 206.7522 206.8756 207.5707 209.1704 209.4811 213.4483 218.1629 221.9250 223.3720 223.5966 226.9078 227.7174 228.4951 228.5282 228.7938 228.8515 229.2037 229.8476 230.9110 232.5354 233.2568 233.4063 234.8674 235.0243 235.7763 238.7042 239.2685 239.5584 239.5599 240.8171 241.4942 241.7670 242.6748 243.5408 244.2470 244.3776 245.6166 246.8057 246.9344 247.3793 247.4479 247.8859 248.4371 249.8233 250.3009 251.3573 254.5087 294.9136 297.8125 312.3601 605.6708 615.7154 625.1153 625.2757 627.3252 628.5786 631.3359 631.3979 632.3068 636.8776 637.8118 639.8628 643.4752 645.5487 647.3677 650.4857 651.2945 708.1012 1200.1960 1210.9440 1556.9588 1557.8534 1559.1050 1560.9852 1561.2423 1565.7932 1567.4760 -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 Cl F F F F F F F O O 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 -0.074392 -0.174181 -0.174241 -0.170836 -0.203280 -0.203456 -0.206303 -0.206451 -0.269993 -0.466986 0.079330 0.039392 -0.087751 -0.266100 -0.251786 -0.167840 0.413751 -0.086057 0.064943 0.510332 -0.229577 0.264050 0.274872 0.215034 0.222321 -0.135978 -0.209878 0.094279 0.101702 0.102472 0.096090 0.101977 0.096679 0.089929 0.096682 0.151098 0.123678 0.119313 0.107277 0.103984 0.115902 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 Cl F F F F F F F O O 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 17.0744 9.1742 9.1742 9.1708 9.2033 9.2035 9.2063 9.2065 8.2700 8.4670 5.9207 5.9606 6.0878 6.2661 6.2518 6.1678 5.5862 6.0861 5.9351 5.4897 6.2296 5.7360 5.7251 5.7850 5.7777 6.1360 6.2099 0.9057 0.8983 0.8975 0.9039 0.8980 0.9033 0.9101 0.9033 0.8489 0.8763 0.8807 0.8927 0.8960 0.8841 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 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 -0.0744 -0.1742 -0.1742 -0.1708 -0.2033 -0.2035 -0.2063 -0.2065 -0.2700 -0.4670 0.0793 0.0394 -0.0878 -0.2661 -0.2518 -0.1678 0.4138 -0.0861 0.0649 0.5103 -0.2296 0.2640 0.2749 0.2150 0.2223 -0.1360 -0.2099 0.0943 0.1017 0.1025 0.0961 0.1020 0.0967 0.0899 0.0967 0.1511 0.1237 0.1193 0.1073 0.1040 0.1159 1.2607 1.1254 1.1234 1.1324 1.0980 1.0985 1.0927 1.0913 2.1422 2.0283 3.7823 3.7586 3.9459 3.9019 3.9106 3.8448 4.0845 4.0105 3.8352 4.4831 3.7511 3.9107 3.8829 3.9365 3.9158 3.7341 3.9150 1.0276 1.0271 1.0004 1.0145 0.9994 1.0023 1.0054 1.0020 1.0306 1.0019 1.0081 1.0026 1.0086 0.9953 1.2607 1.1254 1.1234 1.1324 1.0980 1.0985 1.0927 1.0913 2.1422 2.0283 3.7823 3.7586 3.9459 3.9019 3.9106 3.8448 4.0845 4.0105 3.8352 4.4831 3.7511 3.9107 3.8829 3.9365 3.9158 3.7341 3.9150 1.0276 1.0271 1.0004 1.0145 0.9994 1.0023 1.0054 1.0020 1.0306 1.0019 1.0081 1.0026 1.0086 0.9953 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 1.1374 1.1313 1.1310 1.1272 1.0537 1.0499 1.0521 1.0425 1.1831 0.8683 1.8239 0.8861 0.9053 0.9561 0.9498 0.8909 0.9744 1.0112 1.0133 1.0357 0.9870 0.9880 0.9865 0.9917 0.9829 0.9913 1.8350 0.9449 1.0164 1.0166 0.9683 0.9731 1.3254 1.3188 1.4759 1.4764 1.3392 1.3355 0.9957 0.9815 0.9860 0.9691 0 17 1 19 2 19 3 19 4 21 5 22 6 23 7 24 8 16 8 18 9 16 10 11 10 12 10 13 10 14 11 12 11 15 11 27 12 16 12 28 13 29 13 30 13 31 14 32 14 33 14 34 15 17 15 35 17 19 18 20 18 36 18 37 20 21 20 22 21 24 22 23 23 25 24 25 25 26 26 38 26 39 26 40 -0.018491264 -1966.012150180650 2.77168 -1.31130 1.46037 -24.47685 23.13975 -1.33710 13.84494 -12.17124 1.67370 2.59265 6.58999