Orca 5.0.2 RELEASE 1 2 3 4 5 5s2p1d 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 3s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 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 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 1 2 2 2 2 3 2 2 1 2 4 3 3 3 2 2 2 1 1 1 1 1 2 1 4 5 1 2 2 1 2 2 1 2 1 2 1 1 2 1 1 1 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.3373,-2.4008,-1.1237;.5096,-1.7346,-.2889;1.7896,-1.304,.0239;2.9723,-1.7302,-.7923;1.9598,-.4355,1.0931;3.1853,.0241,1.3805;.8931,-.0229,1.8558;-.3859,-.4598,1.5443;-1.2023,-.1146,2.1631;-.5838,-1.3096,.4612;-1.7917,-1.7725,.0557;2.6443,-2.6354,-1.7165;3.9348,-2.2766,-.0415;3.5284,-.6955,-1.4377;-2.9668,-1.1827,.5875;-4.1649,-1.9781,.0816;-4.3579,-2.0004,-1.4272;-5.0518,-1.5619,.5645;-4.0649,-2.9979,.4609;-3.4852,-2.3919,-1.9507;-4.5781,-1.0114,-1.8295;-5.2001,-2.6443,-1.6813;-3.0662,.3033,.2334;-2.9651,-1.2449,1.681;-3.624,1.0767,.999;-2.5311,.6676,-.9397;.3316,4.2038,1.9411;.3128,3.6108,1.0354;-.9057,3.2575,.4681;-1.8293,3.5773,.9357;-.9483,2.5005,-.698;.2506,2.0943,-1.2811;.2321,1.5016,-2.189;1.4677,2.4431,-.7156;2.3903,2.1198,-1.1805;1.5013,3.2041,.4465;2.4502,3.4773,.8902;1.0499,.6489,2.689;-2.261,2.05,-1.2885;-2.0628,-.0328,-1.4945;-3.0823,2.6785,-.9482;-2.2364,2.1167,-2.3759; 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 1412 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 1013 ENuc 2375.9573575720 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 6.074e-06 Time for diagonalization 0.579 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.402 sec Total time needed 0.990 sec 1 6 6 6 6 9 6 6 1 6 8 9 9 9 6 6 6 1 1 1 1 1 6 1 8 7 1 6 6 1 6 6 1 6 1 6 1 1 6 1 1 1 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.3373,-2.4008,-1.1237;.5096,-1.7346,-.2889;1.7896,-1.304,.0239;2.9723,-1.7302,-.7923;1.9598,-.4355,1.0931;3.1853,.0241,1.3805;.8931,-.0229,1.8558;-.3859,-.4598,1.5443;-1.2023,-.1146,2.1631;-.5838,-1.3096,.4612;-1.7917,-1.7725,.0557;2.6443,-2.6354,-1.7165;3.9348,-2.2766,-.0415;3.5284,-.6955,-1.4377;-2.9668,-1.1827,.5875;-4.1649,-1.9781,.0816;-4.3579,-2.0004,-1.4272;-5.0518,-1.5619,.5645;-4.0649,-2.9979,.4609;-3.4852,-2.3919,-1.9507;-4.5781,-1.0114,-1.8295;-5.2001,-2.6443,-1.6813;-3.0662,.3033,.2334;-2.9651,-1.2449,1.681;-3.624,1.0767,.9989;-2.5311,.6676,-.9397;.3316,4.2038,1.9411;.3128,3.6108,1.0354;-.9057,3.2575,.4681;-1.8293,3.5773,.9357;-.9483,2.5005,-.698;.2506,2.0943,-1.2811;.2321,1.5016,-2.189;1.4677,2.4431,-.7156;2.3903,2.1198,-1.1805;1.5013,3.2041,.4465;2.4502,3.4773,.8902;1.0499,.6489,2.689;-2.261,2.05,-1.2885;-2.0628,-.0328,-1.4945;-3.0823,2.6785,-.9482;-2.2364,2.1167,-2.3759; 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" 338.19171279999983 AuxInfo=1/0/N:17,16,36,28,34,29,32,8,7,2,39,31,10,3,5,15,23,4,6,12,13,14,26,25,11/E:(4,5)(6,7)(20,21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,17.3,24.1/rA:42nHC3C3CC3FC3C3HC3OFFFCCCHHHHHC3HO1NHC3C3HC3C3HC3HC3HHCHHH/rB:s1;s2;s3;s3;s5;s5;s7;s8;s2s8;s10;s4;s4;s4;s11;s15;s16;s16;s16;s17;s17;s17;s15;s15;s23;s23;;s27;s28;s29;s29;s31;s32;s32;s34;s28s34;s36;s7;s26s31;s26;s39;s39;/rC:.3373,-2.4008,-1.1237;.5096,-1.7346,-.2889;1.7896,-1.304,.0239;2.9723,-1.7302,-.7923;1.9598,-.4355,1.0931;3.1853,.0241,1.3805;.8931,-.0229,1.8558;-.3859,-.4598,1.5443;-1.2023,-.1146,2.1631;-.5838,-1.3096,.4612;-1.7917,-1.7725,.0557;2.6443,-2.6354,-1.7165;3.9348,-2.2766,-.0415;3.5284,-.6955,-1.4377;-2.9668,-1.1827,.5875;-4.1649,-1.9781,.0816;-4.3579,-2.0004,-1.4272;-5.0518,-1.5619,.5645;-4.0649,-2.9979,.4609;-3.4852,-2.3919,-1.9507;-4.5781,-1.0114,-1.8295;-5.2001,-2.6443,-1.6813;-3.0662,.3033,.2334;-2.9651,-1.2449,1.681;-3.624,1.0767,.999;-2.5311,.6676,-.9397;.3316,4.2038,1.9411;.3128,3.6108,1.0354;-.9057,3.2575,.4681;-1.8293,3.5773,.9357;-.9483,2.5005,-.698;.2506,2.0943,-1.2811;.2321,1.5016,-2.189;1.4677,2.4431,-.7156;2.3903,2.1198,-1.1805;1.5013,3.2041,.4465;2.4502,3.4773,.8902;1.0499,.6489,2.689;-2.261,2.05,-1.2885;-2.0628,-.0328,-1.4945;-3.0823,2.6785,-.9482;-2.2364,2.1167,-2.3759; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H C F O N 1.2000 1.8500 1.7300 1.6280 1.8900 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 2457 GEPOL Volume 2278.3846 GEPOL Surface-area 1284.9525 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1300.92797646 2375.95735757 -3676.88533403 -6507.56743657 2830.68210254 -0.02857432 -2596.71296524 1295.78498878 2.00396901 91.999943406584 91.999943406584 183.999886813167 -118.327034543164 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.5468 -675.4548 -675.4543 -675.0965 -524.5616 -522.6987 -393.2429 -286.7858 -282.6316 -282.3687 -281.8017 -281.5348 -280.7786 -280.6319 -280.3166 -280.2063 -280.1784 -279.9680 -279.7079 -279.7002 -279.6930 -279.6828 -279.6732 -279.6556 -279.1857 -39.3551 -37.0183 -36.8077 -36.7434 -32.8784 -31.7575 -28.6483 -27.4055 -26.6504 -25.3043 -24.9223 -24.1560 -23.7558 -23.4984 -22.6257 -22.4842 -21.8077 -20.7778 -20.3187 -19.7169 -19.5407 -19.3257 -19.2972 -19.2368 -18.8354 -18.6646 -18.0009 -17.4208 -17.2050 -16.9744 -16.5524 -16.2852 -15.9342 -15.8025 -15.6374 -15.5138 -15.2347 -15.1643 -15.0877 -14.9480 -14.7830 -14.7668 -14.6150 -14.4400 -14.1958 -14.1728 -14.1078 -14.0464 -13.8027 -13.7465 -13.3414 -13.1146 -12.9899 -12.9419 -12.4913 -12.2814 -12.0644 -11.9698 -11.8838 -11.6945 -11.4224 -10.0620 -10.0348 -9.8706 -9.3617 -9.1904 -8.6146 0.8660 1.5783 1.6352 1.8035 2.4561 3.1937 3.6880 3.7728 3.9927 4.1019 4.3748 4.5992 4.7982 4.8548 5.0633 5.2134 5.2510 5.3508 5.4887 5.5676 5.5906 5.7593 5.8888 6.0569 6.0902 6.3497 6.3875 6.5650 6.7635 6.8817 6.9760 7.1786 7.3534 7.4067 7.5304 7.6026 7.7977 7.9934 8.0299 8.1611 8.2639 8.3928 8.6773 8.7399 8.8041 8.9071 8.9848 9.1036 9.1207 9.3825 9.4599 9.5911 9.7423 9.8579 9.9651 10.0833 10.1388 10.2345 10.3542 10.4735 10.7266 10.7656 10.8183 10.8865 11.0855 11.2692 11.5119 11.6078 11.6790 11.8459 11.9292 12.2055 12.2284 12.4205 12.5839 12.6714 12.7881 12.8313 13.0674 13.1308 13.2159 13.3025 13.5291 13.6547 13.6855 13.7437 13.7945 13.9815 14.0493 14.1103 14.2122 14.3395 14.4071 14.5510 14.6283 14.6859 14.8962 15.0741 15.1836 15.2401 15.3484 15.4984 15.6182 15.7401 15.7692 15.9730 16.1088 16.2104 16.3590 16.4503 16.6074 16.7490 16.8743 17.0001 17.1351 17.3077 17.3766 17.5820 17.8420 17.8962 18.0835 18.1489 18.3280 18.4474 18.5888 18.7507 19.0495 19.3391 19.3649 19.4981 19.5900 19.9125 20.1576 20.2699 20.2989 20.4559 20.5097 20.5884 20.7770 20.9238 20.9562 21.1864 21.4531 21.4910 21.5902 21.9143 22.1678 22.3039 22.4807 22.5967 22.6445 22.7787 22.9735 23.1632 23.3141 23.4143 23.4897 23.6289 23.7623 23.9357 24.0867 24.2768 24.4017 24.5601 24.8385 24.9333 25.1015 25.1259 25.3408 25.5085 25.7107 25.9412 26.0114 26.1728 26.3627 26.6538 26.7931 26.8888 27.1507 27.2151 27.4392 27.5327 27.7048 27.8905 28.0341 28.2446 28.2823 28.4352 28.5871 28.8437 29.0422 29.1492 29.1941 29.3993 29.4375 29.5425 29.8177 29.8991 30.0939 30.2553 30.3993 30.5467 30.6998 30.8353 30.9989 31.3595 31.5293 31.6122 31.7296 31.9636 32.0950 32.2297 32.2552 32.4897 32.7026 32.7585 32.8897 33.0474 33.0798 33.2816 33.4995 33.6413 33.6718 33.7828 34.2472 34.2820 34.3792 34.6372 34.7827 34.8970 35.1820 35.4630 35.5912 35.7534 35.8815 36.1443 36.2035 36.3390 36.3583 36.5368 36.7297 37.0362 37.2252 37.3155 37.4742 37.6184 37.9388 37.9851 38.1740 38.3460 38.4104 38.8850 38.9183 39.2225 39.2424 39.4540 39.5802 39.7409 39.8684 40.0099 40.2160 40.2579 40.4792 40.5579 40.6597 40.9038 40.9736 41.0349 41.2069 41.5500 41.6446 41.9747 42.0699 42.2141 42.3936 42.4512 42.8342 43.0753 43.2671 43.4359 43.5399 43.7322 44.0598 44.1285 44.3766 44.5222 44.6780 44.6962 44.9258 45.1458 45.2528 45.5820 45.6470 45.9410 45.9926 46.2757 46.3818 46.7157 46.8659 46.9062 47.1759 47.3836 47.5029 47.6027 47.7457 47.9821 48.1479 48.3859 48.5610 48.7402 48.8393 49.0360 49.1243 49.2380 49.6376 49.9781 50.1442 50.2810 50.6657 50.8240 50.9038 51.1825 51.6048 52.0238 52.2279 52.4270 52.5713 52.8893 53.2920 53.5231 53.5634 53.9369 54.1099 54.4588 54.7680 54.9468 55.0385 55.3378 55.5887 55.6324 55.9708 56.2041 56.5136 56.5962 56.8349 57.1722 57.2080 57.6453 57.7807 58.2270 58.6279 58.7018 58.9817 59.0833 59.3056 59.6898 59.8656 59.9808 60.2151 60.2641 60.4463 60.5613 60.8929 61.1668 61.3735 61.7735 62.2931 62.5307 62.6002 62.9186 63.0390 63.2485 63.8066 64.1478 64.4681 64.5036 64.7874 64.8749 65.1346 65.5166 65.5772 65.6611 65.8799 66.1140 66.7284 66.9090 67.1442 67.4069 67.4703 67.7398 67.9724 68.0007 68.3516 68.4419 68.9143 69.2047 69.2637 69.9248 70.0614 70.1805 70.6686 70.9107 71.1358 71.5217 71.9766 72.0886 72.2648 72.2862 72.3725 72.7951 73.3763 73.7327 74.0488 74.1866 74.3352 74.7700 74.9951 75.0691 75.2156 75.3380 75.4669 75.6423 75.7044 76.0536 76.2043 76.7602 76.8446 77.3314 77.6915 77.8071 77.8974 78.1618 78.2593 78.4547 78.5448 78.6519 78.9608 79.0117 79.1620 79.2523 79.4606 79.6287 79.7130 79.9794 80.1061 80.1641 80.2430 80.2656 80.6920 80.8978 81.2290 81.3671 81.5578 81.6238 81.7060 82.1218 82.3808 82.5457 82.6145 82.7635 82.9494 83.1236 83.2180 83.5538 83.6750 83.9597 83.9864 84.1640 84.2051 84.5254 84.6532 84.6916 84.9864 85.1588 85.2209 85.5471 85.6701 85.7877 85.8632 85.9945 86.0742 86.3000 86.5203 86.5621 86.6534 86.8364 86.9716 87.2060 87.2779 87.4709 87.5910 87.6804 87.8192 87.8782 88.0908 88.2605 88.4896 88.6560 88.8683 88.9649 88.9800 89.0497 89.2924 89.3333 89.5921 89.6990 89.7806 89.8541 90.0161 90.1631 90.3632 90.5541 90.7008 90.7730 90.8598 90.9823 91.0629 91.3296 91.3838 91.5462 91.8952 92.0214 92.3122 92.3489 92.4270 92.6744 92.8232 93.0509 93.2743 93.3182 93.5067 93.7437 93.7873 93.9824 94.1203 94.2521 94.3434 94.6428 94.8745 94.9889 95.2171 95.2262 95.3941 95.4711 95.6462 95.7861 95.8277 96.1272 96.2064 96.4519 96.4927 96.6345 96.8225 96.9787 97.0204 97.2705 97.4509 97.5940 97.7357 97.8462 97.8912 98.1531 98.4184 98.6490 98.7868 98.9165 99.1125 99.1514 99.2601 99.6190 99.6451 99.8377 100.0135 100.0601 100.3337 100.5909 100.7335 101.0121 101.1273 101.5447 101.9078 101.9910 102.2238 102.3361 102.5732 102.7654 103.0118 103.3300 103.4889 103.6381 103.8121 103.8720 104.0183 104.2282 104.5605 104.8220 104.9728 104.9914 105.4599 105.5511 105.6584 105.6936 105.7753 105.8252 105.9973 106.0246 106.1137 106.5461 106.5663 106.8448 106.9112 107.0105 107.0802 107.4302 107.6132 107.6907 108.2428 108.3140 108.3851 108.5832 109.0149 109.1559 109.3892 109.6315 109.9446 109.9931 110.1469 110.2785 110.3459 110.7213 110.8493 110.9545 111.1761 111.4141 111.6449 111.7726 111.9031 112.0706 112.1217 112.4304 112.5427 112.7475 112.9353 113.0719 113.2526 113.5137 113.6347 113.7981 114.0923 114.1633 114.5426 114.6137 114.7724 115.0471 115.0995 115.3443 115.5704 115.7135 115.9484 116.0013 116.1756 116.2956 116.5598 116.6357 116.9961 117.2441 117.4934 117.8977 118.0366 118.1626 118.2249 118.3546 118.4762 118.6760 118.7127 118.9981 119.1406 119.2341 119.4158 119.5754 119.7392 119.8516 119.9646 120.0745 120.3338 120.4676 120.5723 120.7305 121.0798 121.2093 121.3602 121.4291 121.8324 122.0846 122.5378 122.8571 123.0713 123.4311 123.7689 123.8252 124.1435 124.8784 125.0592 125.4262 125.9263 126.0027 126.2690 126.6500 126.8349 127.1024 127.4824 127.6907 127.7559 128.4073 128.4952 128.8771 129.1661 129.2955 129.5192 129.8939 129.9902 130.1290 131.0068 131.0929 131.2315 131.5513 131.6320 131.8836 132.1718 132.2191 132.2740 132.8446 132.8828 133.4774 133.6237 134.0189 134.2902 134.7663 134.9608 135.2260 135.8136 135.9258 136.0255 136.2458 136.3711 136.4791 136.7270 137.0873 137.4899 137.8457 138.5699 138.6981 138.9724 139.1502 139.4045 139.8564 140.0379 140.2414 140.7941 141.2284 141.5343 142.1843 142.4632 142.6744 142.8329 143.8483 143.9818 144.0955 144.5152 144.6133 144.9369 145.3734 145.8033 146.1971 146.6855 147.0752 147.1786 147.4254 147.6831 148.1105 148.3487 148.6948 148.9851 149.2405 149.4940 149.6279 149.7705 150.3634 150.6819 150.9643 151.2482 151.4629 151.5744 152.0498 152.0863 152.5313 152.6798 152.9900 153.2735 153.6750 154.4305 154.4812 154.7872 155.4109 155.7300 156.0353 156.3162 156.5662 157.6200 157.7313 157.9195 158.8059 158.9320 159.0716 159.1016 159.3103 159.5161 160.8759 161.5645 162.5347 163.0145 163.8494 165.0878 166.7767 167.5470 168.5947 168.6947 170.8059 171.5121 172.1898 172.7719 173.2513 178.0450 178.1519 179.3820 180.8018 184.0722 184.9369 187.2442 187.3761 187.9705 188.4735 188.5781 188.7902 188.9314 188.9964 189.1846 189.2954 189.3191 189.5490 189.7063 189.7635 190.1755 190.6974 192.2016 192.3478 192.7151 193.0488 194.4435 194.5628 195.3118 196.0032 196.2129 196.7893 199.1479 199.8688 202.9150 203.2390 204.1997 204.6600 206.0191 206.3630 208.7791 209.2665 210.0926 212.1799 227.8040 228.5760 228.9331 229.8067 232.7671 233.4117 235.4558 236.5847 238.6692 240.8748 241.2539 241.5648 244.5217 246.1757 247.2593 247.6414 248.1842 248.7329 250.2663 251.8787 617.4656 624.2196 625.9117 631.2686 631.8315 633.2933 633.5155 634.5701 635.3485 636.2347 637.3785 637.6705 641.2884 641.9959 644.6133 648.1552 655.1842 659.5146 901.7112 1201.3462 1217.0138 1557.1440 1559.9703 1563.2914 1565.4704 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.137745 -0.186447 -0.081121 0.534465 0.256025 -0.214552 -0.221564 -0.145419 0.136661 0.244429 -0.335221 -0.176631 -0.176543 -0.175669 0.186274 -0.099473 -0.288210 0.081664 0.084720 0.089354 0.083071 0.101139 0.215456 0.118700 -0.504780 -0.155644 0.155047 -0.154012 -0.166826 0.137763 0.037036 -0.225379 0.139323 -0.124019 0.152217 -0.174817 0.154091 0.152961 -0.008697 0.183768 0.109826 0.123291 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 H C C C C F C C H C O F F F C C C H H H H H C H O N H C C H C C H C H C H H C H H H 0.8623 6.1864 6.0811 5.4655 5.7440 9.2146 6.2216 6.1454 0.8633 5.7556 8.3352 9.1766 9.1765 9.1757 5.8137 6.0995 6.2882 0.9183 0.9153 0.9106 0.9169 0.8989 5.7845 0.8813 8.5048 7.1556 0.8450 6.1540 6.1668 0.8622 5.9630 6.2254 0.8607 6.1240 0.8478 6.1748 0.8459 0.8470 6.0087 0.8162 0.8902 0.8767 1.0000 6.0000 6.0000 6.0000 6.0000 9.0000 6.0000 6.0000 1.0000 6.0000 8.0000 9.0000 9.0000 9.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 6.0000 1.0000 8.0000 7.0000 1.0000 6.0000 6.0000 1.0000 6.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 1.0000 6.0000 1.0000 1.0000 1.0000 0.1377 -0.1864 -0.0811 0.5345 0.2560 -0.2146 -0.2216 -0.1454 0.1367 0.2444 -0.3352 -0.1766 -0.1765 -0.1757 0.1863 -0.0995 -0.2882 0.0817 0.0847 0.0894 0.0831 0.1011 0.2155 0.1187 -0.5048 -0.1556 0.1550 -0.1540 -0.1668 0.1378 0.0370 -0.2254 0.1393 -0.1240 0.1522 -0.1748 0.1541 0.1530 -0.0087 0.1838 0.1098 0.1233 1.0264 4.0079 3.6177 4.4436 3.9741 1.0706 3.8973 3.8118 1.0257 3.8614 2.0728 1.1273 1.1236 1.1159 3.7323 3.8957 3.9307 1.0147 1.0117 1.0087 1.0096 1.0050 4.1896 1.0106 2.0161 3.1693 0.9912 3.8861 3.9034 1.0158 3.5308 3.9014 1.0061 3.8175 0.9994 3.8604 0.9931 0.9997 3.8388 1.0065 1.0177 1.0017 1.0264 4.0079 3.6177 4.4436 3.9741 1.0706 3.8973 3.8118 1.0257 3.8614 2.0728 1.1273 1.1236 1.1159 3.7323 3.8957 3.9307 1.0147 1.0117 1.0087 1.0096 1.0050 4.1896 1.0106 2.0161 3.1693 0.9912 3.8861 3.9034 1.0158 3.5308 3.9014 1.0061 3.8175 0.9994 3.8604 0.9931 0.9997 3.8388 1.0065 1.0177 1.0017 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9594 1.3818 1.4163 0.9962 1.3429 1.1340 1.1376 1.1293 1.0267 1.4386 1.3569 0.9873 0.9801 1.3148 1.0493 0.8974 0.9416 0.8955 1.0074 0.9274 0.9864 1.0053 0.9940 0.9851 0.9941 1.9024 1.2912 0.8770 0.9568 0.9900 1.4236 1.4021 0.9926 1.3473 1.3416 0.8935 1.0066 1.4072 0.9948 1.3570 0.9968 1.0213 1.0035 0 1 1 2 1 9 2 3 2 4 3 11 3 12 3 13 4 5 4 6 6 7 6 37 7 8 7 9 9 10 10 14 14 15 14 22 14 23 15 16 15 17 15 18 16 19 16 20 16 21 22 24 22 25 25 38 25 39 26 27 27 28 27 35 28 29 28 30 30 31 30 38 31 32 31 33 33 34 33 35 35 36 38 40 38 41 -0.025874356 -1300.953850814447 -39.77107 38.76082 -1.01024 11.21209 -11.56559 -0.35350 -0.91472 0.25898 -0.65574 1.25521 3.19048