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:1.197,-1.8991,-1.2257;1.1098,-1.8832,-.1473;2.1832,-2.225,.6575;3.5092,-2.5915,.0639;2.0232,-2.1897,2.037;3.0528,-2.5162,2.8299;.8293,-1.8189,2.6076;-.2431,-1.4675,1.799;-1.1659,-1.1756,2.2812;-.1047,-1.4995,.4165;-1.0738,-1.1699,-.4672;3.47,-2.6283,-1.2694;3.9309,-3.7921,.4767;4.4579,-1.7086,.4012;-2.3258,-.7093,.0041;-3.2887,-.705,-1.178;-3.5217,-2.0865,-1.7675;-2.9187,-.0189,-1.9451;-4.2367,-.295,-.8239;-3.8956,-2.7817,-1.0136;-2.6146,-2.5114,-2.1966;-4.265,-2.0352,-2.5635;-2.254,.6975,.5993;-2.7197,-1.3775,.7787;-3.1099,1.0568,1.3965;-1.2626,1.4749,.1504;-4.0814,4.6167,-2.6128;-3.0779,4.6313,-2.2069;-2.7463,3.7863,-1.1592;-3.4989,3.1213,-.7511;-1.4596,3.7944,-.6227;-.5159,4.6655,-1.1542;.4893,4.6789,-.7489;-.8467,5.5162,-2.2024;-.0997,6.1876,-2.6065;-2.1274,5.4988,-2.7331;-2.387,6.158,-3.5515;.7283,-1.7959,3.6846;-1.0958,2.8668,.5087;-.6384,1.1095,-.5538;-.0586,3.0316,.8054;-1.7118,3.0696,1.384; 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 2191.8485683350 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 7.953e-06 Time for diagonalization 0.430 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.302 sec Total time needed 0.740 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:1.197,-1.8991,-1.2257;1.1098,-1.8832,-.1473;2.1832,-2.225,.6575;3.5092,-2.5915,.0639;2.0232,-2.1897,2.037;3.0528,-2.5162,2.8299;.8293,-1.8189,2.6076;-.2431,-1.4675,1.799;-1.1659,-1.1756,2.2812;-.1047,-1.4995,.4165;-1.0738,-1.1699,-.4672;3.47,-2.6283,-1.2694;3.9309,-3.7921,.4767;4.4579,-1.7086,.4012;-2.3258,-.7093,.0041;-3.2887,-.705,-1.178;-3.5217,-2.0865,-1.7675;-2.9187,-.0189,-1.9451;-4.2367,-.295,-.8239;-3.8956,-2.7817,-1.0136;-2.6146,-2.5114,-2.1966;-4.265,-2.0352,-2.5635;-2.254,.6975,.5993;-2.7197,-1.3775,.7787;-3.1099,1.0568,1.3965;-1.2626,1.4749,.1504;-4.0814,4.6167,-2.6128;-3.0779,4.6313,-2.2069;-2.7463,3.7863,-1.1592;-3.4989,3.1213,-.7511;-1.4596,3.7944,-.6227;-.5159,4.6655,-1.1542;.4893,4.6789,-.7489;-.8467,5.5162,-2.2024;-.0997,6.1876,-2.6065;-2.1274,5.4988,-2.7331;-2.387,6.158,-3.5515;.7283,-1.7959,3.6846;-1.0958,2.8668,.5087;-.6385,1.1095,-.5538;-.0586,3.0316,.8054;-1.7117,3.0696,1.384; 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:1.197,-1.8991,-1.2257;1.1098,-1.8832,-.1473;2.1832,-2.225,.6575;3.5092,-2.5915,.0639;2.0232,-2.1897,2.037;3.0528,-2.5162,2.8299;.8293,-1.8189,2.6076;-.2431,-1.4675,1.799;-1.1659,-1.1756,2.2812;-.1047,-1.4995,.4165;-1.0738,-1.1699,-.4672;3.47,-2.6283,-1.2694;3.9309,-3.7921,.4767;4.4579,-1.7086,.4012;-2.3258,-.7093,.0041;-3.2887,-.705,-1.178;-3.5217,-2.0865,-1.7675;-2.9187,-.0189,-1.9451;-4.2367,-.295,-.8239;-3.8956,-2.7817,-1.0136;-2.6146,-2.5114,-2.1966;-4.265,-2.0352,-2.5635;-2.254,.6975,.5993;-2.7197,-1.3775,.7787;-3.1099,1.0568,1.3965;-1.2626,1.4749,.1504;-4.0814,4.6167,-2.6128;-3.0779,4.6313,-2.2069;-2.7463,3.7863,-1.1592;-3.4989,3.1213,-.7511;-1.4596,3.7944,-.6227;-.5159,4.6655,-1.1542;.4893,4.6789,-.7489;-.8467,5.5162,-2.2024;-.0997,6.1876,-2.6065;-2.1274,5.4988,-2.7331;-2.387,6.158,-3.5515;.7283,-1.7959,3.6846;-1.0958,2.8668,.5087;-.6384,1.1095,-.5538;-.0586,3.0316,.8054;-1.7118,3.0696,1.384; 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 2467 GEPOL Volume 2278.1579 GEPOL Surface-area 1315.6056 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1300.93107881 2191.84856833 -3492.77964715 -6138.74614129 2645.96649414 -0.02868607 -2596.71378840 1295.78270959 2.00397317 92.000037036294 92.000037036294 184.000074072588 -118.323234624256 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 -675.5521 -675.4615 -675.4547 -675.1008 -524.5982 -522.6478 -393.2949 -286.7876 -282.6417 -282.3905 -281.8325 -281.5492 -280.7982 -280.6291 -280.3281 -280.2352 -280.2099 -280.0036 -279.7197 -279.7171 -279.7000 -279.6950 -279.6902 -279.6777 -279.1868 -39.3594 -37.0281 -36.8155 -36.7554 -32.9364 -31.7402 -28.6672 -27.4289 -26.6826 -25.3376 -24.9420 -24.2212 -23.7687 -23.5182 -22.6649 -22.5325 -21.7303 -20.8037 -20.3416 -19.5676 -19.5132 -19.3577 -19.3332 -19.2489 -18.9123 -18.7866 -17.9950 -17.4736 -17.2999 -16.9380 -16.7646 -16.2823 -15.9377 -15.7975 -15.7015 -15.4348 -15.2441 -15.1653 -14.9970 -14.8076 -14.7953 -14.6862 -14.6042 -14.4898 -14.2172 -14.1966 -14.1441 -14.0725 -13.8300 -13.7813 -13.4667 -13.2057 -12.9177 -12.7995 -12.4748 -12.2810 -12.1779 -11.9611 -11.9217 -11.7329 -11.5112 -10.1314 -10.0675 -9.8307 -9.3727 -9.1179 -8.7005 0.9030 1.5505 1.6953 1.7525 2.6150 3.2959 3.7678 3.8845 3.9667 4.2235 4.2490 4.5834 4.7349 4.8865 4.9676 5.0914 5.2783 5.3978 5.5450 5.6579 5.6801 5.7328 5.9198 6.0244 6.0816 6.0887 6.4549 6.5482 6.6558 6.6783 6.9307 6.9900 7.1916 7.3377 7.4838 7.5722 7.7122 7.8451 7.9419 8.0200 8.1013 8.1540 8.3492 8.5056 8.8133 8.8469 8.9173 8.9429 9.0470 9.1322 9.2747 9.4075 9.4830 9.5399 9.6612 9.7456 9.9016 10.1141 10.3425 10.3951 10.4537 10.5154 10.5842 10.7375 10.8995 11.0372 11.2825 11.3921 11.5337 11.6606 11.7653 11.9062 11.9412 12.0407 12.1345 12.3012 12.4769 12.6309 12.7427 12.8678 12.9296 13.0315 13.0942 13.3790 13.4343 13.5282 13.6122 13.7625 13.8691 13.9203 14.0703 14.2235 14.3490 14.3785 14.4916 14.6410 14.6698 14.7638 14.8844 15.0950 15.1385 15.3108 15.3892 15.4134 15.5148 15.6440 15.7939 15.8346 15.9339 16.0423 16.0439 16.1771 16.3314 16.5502 16.5581 16.8101 16.8846 17.0372 17.0620 17.2504 17.4961 17.5542 17.7195 17.7495 18.2256 18.5590 18.6281 18.7218 19.0384 19.0634 19.3454 19.4452 19.5590 19.7686 19.9673 20.2050 20.3529 20.4684 20.6160 20.6547 20.7626 20.8268 21.0302 21.2048 21.3083 21.4509 21.4977 21.6748 21.9265 22.2045 22.2768 22.3266 22.5247 22.7345 22.7979 23.0026 23.0786 23.1233 23.2797 23.5994 23.6253 23.8342 23.8855 24.0109 24.2520 24.6100 24.7506 24.7779 24.8812 25.1223 25.2752 25.3493 25.4140 25.4880 25.6452 25.8098 26.0669 26.2490 26.2735 26.4984 26.7642 27.0698 27.2480 27.3886 27.4523 27.5791 27.8324 27.9146 28.0872 28.2811 28.3740 28.5911 28.7577 28.8043 28.9340 28.9785 29.1699 29.2105 29.2651 29.4503 29.5435 29.7472 29.7703 30.0780 30.1361 30.3732 30.4876 30.8017 31.0052 31.0541 31.2854 31.5254 31.6853 31.8285 31.9203 32.2579 32.4206 32.4521 32.6322 32.7947 32.9796 33.2389 33.3064 33.4826 33.5572 33.7771 33.9293 34.0537 34.3082 34.4446 34.9569 35.0185 35.1543 35.3143 35.3784 35.5664 35.7002 35.7167 35.9076 36.1024 36.2845 36.3863 36.5714 36.9047 37.0091 37.0569 37.4525 37.5355 37.5873 37.7835 37.9756 38.1836 38.2216 38.4161 38.6075 38.6714 38.8612 38.9994 39.1151 39.3089 39.5460 39.7261 39.8605 40.1685 40.2508 40.3336 40.5086 40.7493 40.8260 40.8561 41.0312 41.4188 41.4705 41.7066 41.8953 42.0511 42.2459 42.4176 42.6636 42.7139 42.8653 42.9242 43.1294 43.2463 43.4326 43.6861 43.8043 44.0668 44.1442 44.2628 44.3588 44.5964 44.6677 44.9547 45.1420 45.4246 45.7331 45.8286 45.8960 45.9374 46.1065 46.5895 46.6726 46.8958 47.0455 47.1877 47.2010 47.4426 47.6440 47.7638 47.9669 48.1232 48.3881 48.7287 48.7982 49.0997 49.4385 49.6046 49.9804 50.1259 50.2339 50.5645 50.8460 51.1098 51.4265 51.7212 51.7775 52.0138 52.5456 52.7824 53.1302 53.4276 53.6712 53.7843 53.9844 54.2027 54.6443 54.7990 55.1226 55.5622 55.6325 55.6464 55.9408 56.0162 56.1374 56.5870 56.9191 56.9601 57.2118 57.2554 57.6420 58.0204 58.1301 58.3370 58.4989 59.0821 59.4251 59.5756 59.6920 59.9104 60.0861 60.4455 60.6704 60.8287 60.9507 61.2631 61.2967 61.7549 61.9898 62.3318 62.8849 63.2563 63.3304 63.7967 63.8499 64.4703 64.7900 64.9901 65.0406 65.2081 65.3730 65.4500 65.5191 65.7137 66.4888 66.6307 66.7487 67.0218 67.3730 67.5045 67.5841 67.7636 67.9139 68.2645 68.6551 68.7547 69.1571 69.4837 69.5661 69.9685 70.7409 70.8407 71.0417 71.2595 71.4618 71.7161 71.8762 72.0799 72.3380 72.5759 73.0512 73.1469 73.6440 73.7649 74.0049 74.3110 74.5104 74.7693 75.0236 75.1566 75.4249 75.5661 75.8296 76.0610 76.1335 76.2167 76.6980 76.9044 77.3847 77.5866 77.9109 78.0025 78.0880 78.1834 78.3805 78.4730 78.6063 78.8628 79.0781 79.2034 79.2799 79.4097 79.6804 79.7083 79.8239 79.9580 80.1391 80.3312 80.4756 80.5957 80.8140 81.0506 81.2016 81.5446 81.7009 81.7697 81.9282 82.0019 82.2254 82.3681 82.5960 82.6724 82.8818 82.9754 83.1148 83.2541 83.3442 83.6211 83.7168 84.0251 84.3367 84.5051 84.5744 84.7763 84.8252 84.9022 84.9725 85.1443 85.2713 85.4275 85.5761 85.7481 85.8198 85.8949 86.0164 86.2071 86.3806 86.4556 86.5290 86.8273 86.9635 87.1807 87.2217 87.5173 87.8567 87.8896 88.0528 88.1202 88.2717 88.4158 88.5995 88.6931 88.8637 89.0468 89.0700 89.2031 89.2086 89.3283 89.4685 89.5826 89.6251 89.9581 90.0836 90.2650 90.3894 90.4938 90.7172 90.7886 90.9243 91.0468 91.1976 91.5289 91.7752 91.9098 92.0208 92.1995 92.3688 92.5421 92.6378 92.9819 93.0635 93.1884 93.3004 93.4899 93.7198 93.8304 93.9194 94.0581 94.1494 94.5436 94.7624 94.8092 94.9389 94.9948 95.2196 95.3158 95.3862 95.7368 95.7691 95.7959 95.8940 95.9875 96.1386 96.2954 96.4530 96.6065 96.7106 96.9444 97.0673 97.3082 97.4600 97.6072 97.7655 97.9067 98.1025 98.1591 98.7307 98.7898 98.8870 98.9476 99.2511 99.4236 99.5188 99.6404 99.8971 100.1558 100.3608 100.5782 100.7250 101.0125 101.5395 101.6972 101.8002 102.1136 102.3676 102.7801 102.8080 103.0172 103.0442 103.2506 103.4002 103.6066 103.8746 104.1005 104.3105 104.4300 104.7868 104.9558 105.2831 105.3593 105.5672 105.6428 105.6775 105.8031 105.9310 106.0680 106.2482 106.5673 106.6344 106.6572 106.7657 106.8248 107.0851 107.2750 107.4518 107.5458 107.7625 107.9738 108.2911 108.4166 108.7751 108.9709 109.1649 109.4967 109.6431 109.7438 109.8277 110.0695 110.0995 110.3338 110.5260 110.6371 110.7244 110.8999 111.1719 111.5349 111.6521 111.7527 111.8039 111.9049 112.1675 112.5550 112.7151 112.8556 112.8920 113.0176 113.0879 113.5192 113.7133 113.8523 113.9904 114.0543 114.1789 114.5167 114.6574 114.8411 114.9530 115.1802 115.4472 115.4854 115.9187 116.1167 116.1921 116.4308 116.5539 116.7331 117.0038 117.3530 117.5275 117.5929 117.8233 118.0058 118.1422 118.2686 118.4124 118.4959 118.6806 118.8132 119.0488 119.2052 119.3220 119.6301 119.7068 119.7909 119.9905 120.1729 120.3170 120.5558 120.6792 120.8298 121.0456 121.2279 121.4164 121.7622 121.9930 122.4306 122.5470 122.8521 123.1688 123.7982 124.1289 124.5524 124.5928 125.1053 125.3700 125.7963 126.0352 126.2139 126.4424 126.8653 126.9940 127.5063 127.7729 128.2789 128.4425 128.6780 128.8268 129.1618 129.5409 129.6844 129.8048 130.2476 130.6666 130.7408 131.0575 131.1677 131.3222 131.6573 131.9020 132.2558 132.6272 132.9812 133.0943 133.2035 133.8387 134.0968 134.3161 134.6536 134.7900 134.8584 135.4048 135.6308 135.7457 136.0121 136.2104 136.4130 136.6670 137.3614 137.6361 138.0332 138.4317 138.6657 138.7200 138.9902 139.0985 139.5465 140.0731 140.5226 140.9104 141.4021 141.8004 142.1336 142.5605 142.9232 143.0745 143.3424 143.8774 144.0550 144.3624 144.6657 144.9288 145.4012 145.9244 146.5095 146.8374 147.0939 147.2160 147.3653 147.7420 148.1483 148.3389 148.5792 148.9133 148.9519 149.2759 149.8432 149.8711 150.2987 150.4026 150.6911 150.8071 151.0441 151.4367 151.4592 152.2451 152.5682 152.8590 153.1329 153.3814 153.5824 154.2618 154.4358 154.6879 155.0321 155.7254 155.9115 156.3212 156.5322 156.5802 157.4862 158.1753 158.3476 158.5134 158.8086 158.9395 159.1076 159.6432 160.6325 161.4761 161.6087 162.7464 164.0997 164.6130 167.2540 167.9112 168.3186 168.5403 170.3256 171.6971 171.8527 172.3780 173.2144 178.1539 178.4650 180.0332 181.2293 183.7895 184.9797 187.3549 187.3784 188.0658 188.4580 188.5512 188.7760 188.9160 188.9887 189.1787 189.2721 189.2974 189.5481 189.6327 189.7414 189.9938 190.7347 192.1832 192.2825 192.6817 193.0347 194.1408 194.5303 195.2960 195.9155 196.1331 196.7651 199.1485 199.7335 202.9323 203.1647 204.1572 204.6872 205.9277 206.4013 209.0629 209.2385 210.0937 212.1858 227.6164 228.5093 228.9248 229.7149 232.6715 233.2939 235.3037 236.4773 238.6515 240.7984 241.0521 241.5549 244.4627 246.0689 247.0240 247.3097 248.0119 248.5722 249.9836 251.7325 616.1921 617.1116 625.7862 631.1410 632.0997 632.6738 632.9199 633.8979 634.8358 636.0061 636.8050 637.0788 640.7750 642.6743 645.6652 646.4467 654.9115 659.1776 902.5674 1201.4046 1217.6822 1556.6685 1559.8694 1562.7080 1563.4031 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 0.140194 -0.203538 -0.093062 0.536043 0.259722 -0.211996 -0.227190 -0.129155 0.140512 0.261842 -0.337695 -0.176514 -0.176974 -0.177077 0.152703 -0.103996 -0.278115 0.081184 0.084510 0.083182 0.083812 0.095539 0.271193 0.115212 -0.522549 -0.158853 0.157006 -0.156787 -0.197395 0.148291 0.016694 -0.198619 0.141267 -0.142311 0.157258 -0.168124 0.157282 0.152494 0.023914 0.176465 0.109721 0.113907 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 0.8598 6.2035 6.0931 5.4640 5.7403 9.2120 6.2272 6.1292 0.8595 5.7382 8.3377 9.1765 9.1770 9.1771 5.8473 6.1040 6.2781 0.9188 0.9155 0.9168 0.9162 0.9045 5.7288 0.8848 8.5225 7.1589 0.8430 6.1568 6.1974 0.8517 5.9833 6.1986 0.8587 6.1423 0.8427 6.1681 0.8427 0.8475 5.9761 0.8235 0.8903 0.8861 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 0.1402 -0.2035 -0.0931 0.5360 0.2597 -0.2120 -0.2272 -0.1292 0.1405 0.2618 -0.3377 -0.1765 -0.1770 -0.1771 0.1527 -0.1040 -0.2781 0.0812 0.0845 0.0832 0.0838 0.0955 0.2712 0.1152 -0.5225 -0.1589 0.1570 -0.1568 -0.1974 0.1483 0.0167 -0.1986 0.1413 -0.1423 0.1573 -0.1681 0.1573 0.1525 0.0239 0.1765 0.1097 0.1139 1.0267 4.0375 3.6395 4.4433 4.0277 1.0782 3.9683 3.8515 1.0179 3.8637 2.0504 1.1276 1.1226 1.1193 3.7679 3.8609 3.9508 1.0165 1.0218 1.0008 1.0095 1.0042 4.1478 1.0106 1.9902 3.1917 0.9921 3.9080 3.9130 1.0106 3.6556 3.9640 1.0039 3.8913 0.9907 3.9051 0.9905 0.9998 3.7909 1.0151 1.0042 1.0245 1.0267 4.0375 3.6395 4.4433 4.0277 1.0782 3.9683 3.8515 1.0179 3.8637 2.0504 1.1276 1.1226 1.1193 3.7679 3.8609 3.9508 1.0165 1.0218 1.0008 1.0095 1.0042 4.1478 1.0106 1.9902 3.1917 0.9921 3.9080 3.9130 1.0106 3.6556 3.9640 1.0039 3.8913 0.9907 3.9051 0.9905 0.9998 3.7909 1.0151 1.0042 1.0245 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9505 1.3904 1.4124 0.9894 1.3481 1.1330 1.1352 1.1345 1.0417 1.4795 1.3780 0.9751 0.9630 1.3461 1.0180 0.8767 0.9385 0.9314 1.0083 0.9410 0.9910 0.9933 0.9925 0.9957 0.9979 1.8462 1.2998 0.8621 0.9533 0.9814 1.4504 1.4001 0.9729 1.3503 1.3865 0.9130 0.9798 1.4362 0.9823 1.4151 0.9800 0.9970 0.9999 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 -0.019536324 -1300.950615137903 -43.75504 43.07612 -0.67892 26.61452 -25.99098 0.62354 -13.10560 12.15471 -0.95089 1.32436 3.36626