Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 11s6p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H 1 1 1 1 1 1 1 2 1 3 4 4 3 1 5 4 1 4 4 4 1 1 3 1 4 1 4 1 4 1 1 1 1 4 4 4 4 4 4 5 4 331.20400959999984 AuxInfo=1/0/N:17,32,33,26,24,28,3,2,9,14,4,22,1,30,7,21,5,6,31,23,10,13,8,40,15/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:41nC3C3C3C3C3C3C3N2C3FHHFC3OHCHHHC3C3FC3HC3HC3HC3CCCHHHHHHOH/rB:s1;s2;s3;s1;s4s5;;s6;s4s7;s1;s2;s3;s5;s7s8;s7;s9;s14;s17;s17;s17;;s21;s22;s22;s24;s24;s26;s26;s28;s15s21s28;s21;s31;s31;s32;s32;s32;s33;s33;s33;s31;s40;/rC:4.623,-.8914,-.6007;3.7905,-1.9972,-.8072;2.4539,-1.901,-.5275;1.9136,-.6972,-.0297;4.1258,.2869,-.1226;2.7564,.4155,.1805;.1172,.6661,.7587;2.3088,1.5945,.661;.5432,-.5354,.2757;5.9273,-.9929,-.8764;4.2182,-2.9159,-1.1873;1.8043,-2.7518,-.6863;4.9293,1.3322,.0637;1.0461,1.7347,.9476;-1.1621,.967,1.0808;-.1321,-1.368,.123;.5752,3.046,1.4846;1.4182,3.7253,1.5914;.0978,2.9331,2.4594;-.1575,3.5106,.8214;-2.9587,-.1359,-.0845;-3.8714,-1.1942,.0038;-4.6902,-1.4549,-1.0244;-3.9798,-2.0426,1.0862;-4.7196,-2.8323,1.0731;-3.1367,-1.8621,2.1685;-3.2097,-2.5119,3.0298;-2.1955,-.853,2.1321;-1.5173,-.6974,2.9613;-2.1147,-.0191,1.0238;-2.9548,.7559,-1.3344;-2.1838,2.0737,-1.2308;-2.3824,-.0377,-2.513;-1.1033,1.9477,-1.2163;-2.4909,2.6762,-.3764;-2.4086,2.6498,-2.1335;-2.4161,.5668,-3.4237;-2.9272,-.961,-2.7064;-1.3373,-.2942,-2.3324;-4.3224,1.0829,-1.5409;-4.3851,1.5742,-2.3696; 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 1401 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 999 ENuc 2211.0355728039 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 6.915e-06 Time for diagonalization 0.600 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.091 sec Total time needed 1.701 sec 6 6 6 6 6 6 6 7 6 9 1 1 9 6 8 1 6 1 1 1 6 6 9 6 1 6 1 6 1 6 6 6 6 1 1 1 1 1 1 8 1 331.20400959999984 AuxInfo=1/0/N:17,32,33,26,24,28,3,2,9,14,4,22,1,30,7,21,5,6,31,23,10,13,8,40,15/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:41nC3C3C3C3C3C3C3N2C3FHHFC3OHCHHHC3C3FC3HC3HC3HC3CCCHHHHHHOH/rB:s1;s2;s3;s1;s4s5;;s6;s4s7;s1;s2;s3;s5;s7s8;s7;s9;s14;s17;s17;s17;;s21;s22;s22;s24;s24;s26;s26;s28;s15s21s28;s21;s31;s31;s32;s32;s32;s33;s33;s33;s31;s40;/rC:4.623,-.8914,-.6007;3.7905,-1.9972,-.8072;2.4539,-1.901,-.5275;1.9136,-.6972,-.0297;4.1258,.2869,-.1226;2.7564,.4155,.1805;.1172,.6661,.7587;2.3088,1.5945,.661;.5432,-.5354,.2757;5.9273,-.9929,-.8764;4.2182,-2.9159,-1.1873;1.8043,-2.7518,-.6863;4.9293,1.3322,.0637;1.0461,1.7347,.9476;-1.1621,.967,1.0808;-.1321,-1.368,.123;.5752,3.046,1.4846;1.4182,3.7253,1.5914;.0978,2.9331,2.4594;-.1575,3.5106,.8214;-2.9587,-.1359,-.0845;-3.8714,-1.1942,.0038;-4.6902,-1.4549,-1.0244;-3.9798,-2.0426,1.0862;-4.7196,-2.8323,1.0731;-3.1367,-1.8621,2.1685;-3.2097,-2.5119,3.0298;-2.1955,-.853,2.1321;-1.5173,-.6974,2.9613;-2.1147,-.0191,1.0238;-2.9548,.7559,-1.3344;-2.1838,2.0737,-1.2308;-2.3824,-.0377,-2.513;-1.1033,1.9477,-1.2163;-2.4909,2.6762,-.3764;-2.4086,2.6498,-2.1335;-2.4161,.5668,-3.4237;-2.9272,-.961,-2.7064;-1.3373,-.2942,-2.3324;-4.3224,1.0829,-1.5409;-4.3851,1.5742,-2.3696; 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" 331.20400959999984 AuxInfo=1/0/N:17,32,33,26,24,28,3,2,9,14,4,22,1,30,7,21,5,6,31,23,10,13,8,40,15/E:(2,3)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,23.2/rA:41nC3C3C3C3C3C3C3N2C3FHHFC3OHCHHHC3C3FC3HC3HC3HC3CCCHHHHHHOH/rB:s1;s2;s3;s1;s4s5;;s6;s4s7;s1;s2;s3;s5;s7s8;s7;s9;s14;s17;s17;s17;;s21;s22;s22;s24;s24;s26;s26;s28;s15s21s28;s21;s31;s31;s32;s32;s32;s33;s33;s33;s31;s40;/rC:4.623,-.8914,-.6007;3.7905,-1.9972,-.8072;2.4539,-1.901,-.5275;1.9136,-.6972,-.0297;4.1258,.2869,-.1226;2.7564,.4155,.1805;.1172,.6661,.7587;2.3088,1.5945,.661;.5432,-.5354,.2757;5.9273,-.9929,-.8764;4.2182,-2.9159,-1.1873;1.8043,-2.7518,-.6863;4.9293,1.3322,.0637;1.0461,1.7347,.9476;-1.1621,.967,1.0808;-.1321,-1.368,.123;.5752,3.046,1.4846;1.4182,3.7253,1.5914;.0978,2.9331,2.4594;-.1575,3.5106,.8214;-2.9587,-.1359,-.0845;-3.8714,-1.1942,.0038;-4.6902,-1.4549,-1.0244;-3.9798,-2.0426,1.0862;-4.7196,-2.8323,1.0731;-3.1367,-1.8621,2.1685;-3.2097,-2.5119,3.0298;-2.1955,-.853,2.1321;-1.5173,-.6974,2.9613;-2.1147,-.0191,1.0238;-2.9548,.7559,-1.3344;-2.1838,2.0737,-1.2308;-2.3824,-.0377,-2.513;-1.1033,1.9477,-1.2163;-2.4909,2.6762,-.3764;-2.4086,2.6498,-2.1335;-2.4161,.5668,-3.4237;-2.9272,-.961,-2.7064;-1.3373,-.2942,-2.3324;-4.3224,1.0829,-1.5409;-4.3851,1.5742,-2.3696; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM C N F H O 1.8500 1.8900 1.7300 1.2000 1.6280 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 2338 GEPOL Volume 2219.6761 GEPOL Surface-area 1234.6171 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -1238.51697706 2211.03557280 -3449.55254986 -6088.98679211 2639.43424225 -0.02893651 -2472.05527308 1233.53829602 2.00403610 90.000040273515 90.000040273515 180.000080547030 -114.397890036448 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -675.1236 -675.0987 -674.8014 -524.7774 -523.2691 -392.6140 -282.2906 -282.2482 -282.2426 -281.8373 -281.7845 -281.6892 -281.2620 -281.0030 -280.4240 -280.4174 -280.2098 -280.1538 -280.0828 -280.0336 -279.8607 -279.8317 -279.4108 -279.2101 -279.1611 -37.2137 -36.8202 -36.7501 -33.2890 -31.2168 -29.5273 -27.1038 -26.9606 -25.4780 -24.9055 -24.6656 -23.9556 -23.5060 -23.3228 -22.6554 -21.8622 -21.3671 -20.5105 -20.3808 -20.0579 -19.7890 -19.1473 -18.5148 -18.3307 -17.8175 -17.5201 -17.1343 -16.9236 -16.5813 -16.4329 -16.2607 -16.1438 -15.9745 -15.7836 -15.5618 -15.4219 -15.1044 -15.0519 -14.8909 -14.4973 -14.4129 -14.2577 -13.9711 -13.8610 -13.8072 -13.5933 -13.2356 -13.1458 -13.0882 -13.0485 -12.9911 -12.7892 -12.6675 -12.4798 -12.1624 -12.1393 -11.8518 -11.4581 -10.5433 -10.2213 -10.0176 -9.3945 -9.2011 -8.9952 -8.3646 0.2951 1.2736 1.5026 1.6908 2.3979 3.0743 3.4693 3.7386 3.8723 3.9388 4.3182 4.4428 4.6436 4.7784 4.8805 5.0032 5.1520 5.2467 5.3709 5.5012 5.7452 5.8708 6.0137 6.0929 6.2041 6.3334 6.4669 6.6088 6.7132 6.8749 6.9897 7.2754 7.3675 7.6255 7.6913 7.7449 7.7963 7.9174 7.9923 8.1999 8.2866 8.3676 8.4477 8.5267 8.7226 8.8612 8.8911 9.0533 9.0954 9.2037 9.3554 9.5137 9.5552 9.8854 9.9688 10.2283 10.3316 10.5525 10.5914 10.8310 10.8657 10.9945 11.0664 11.2080 11.3075 11.3383 11.4798 11.5934 11.6455 11.7691 11.8668 11.9345 12.0382 12.2265 12.2750 12.3510 12.4524 12.8346 12.9303 12.9952 13.0780 13.1126 13.3651 13.4349 13.5873 13.7196 13.7662 13.8501 13.9957 14.1832 14.2423 14.3326 14.3563 14.3924 14.5903 14.6252 14.7660 14.8286 15.0134 15.1271 15.2891 15.4179 15.4988 15.5822 15.7165 15.7417 15.8407 16.0391 16.0771 16.2611 16.4992 16.6659 16.7627 16.8587 16.9806 17.1058 17.1875 17.3360 17.5116 17.6644 17.8388 17.9079 18.1458 18.3827 18.4051 18.6461 18.8541 18.8942 19.1298 19.1769 19.5088 19.5898 19.7770 19.9991 20.0286 20.1960 20.3277 20.4132 20.5141 20.7531 20.9719 21.1321 21.2238 21.3117 21.4261 21.6564 21.6743 21.9410 22.0600 22.1093 22.1879 22.4213 22.6743 22.7759 22.8196 22.9138 23.0999 23.2354 23.5871 23.7341 23.9049 24.1006 24.1865 24.4384 24.5655 24.6758 24.9542 25.2066 25.2402 25.3357 25.4085 25.4853 25.5566 25.8890 26.0260 26.1802 26.2533 26.4825 26.5826 26.6800 26.8867 26.9128 27.0753 27.3761 27.3970 27.6370 27.8562 27.8887 28.0992 28.3012 28.4345 28.6022 28.7579 28.7981 28.9903 29.0935 29.4278 29.5936 29.7484 29.7772 29.8692 30.0748 30.2272 30.4377 30.6746 30.8275 31.0019 31.0856 31.1891 31.2214 31.3207 31.5051 31.7796 32.0772 32.1729 32.4841 32.5503 32.7151 32.9012 32.9244 33.1530 33.3394 33.5011 33.7994 33.9876 34.3247 34.3531 34.5356 34.6797 34.8455 34.9279 35.0225 35.1849 35.4346 35.5437 35.8036 36.0865 36.1690 36.3274 36.4470 36.5971 36.6067 36.9468 37.0519 37.2064 37.2696 37.4686 37.8045 37.9123 38.1321 38.2979 38.4597 38.6384 38.7079 38.8335 39.1648 39.3585 39.5434 39.6293 39.7655 39.9187 40.1482 40.1942 40.4051 40.6106 40.7955 40.8817 41.2572 41.3996 41.4848 41.6312 41.8713 41.9405 42.3063 42.4674 42.4891 42.6462 42.7732 42.8734 43.0425 43.3230 43.3492 43.5509 43.8684 44.0732 44.1305 44.3309 44.4134 44.6920 44.8841 44.9883 45.0987 45.3787 45.6139 45.9095 45.9671 46.1052 46.1345 46.4163 46.5630 46.6863 46.9451 47.3042 47.4197 47.5353 47.6978 47.7810 47.9613 48.0837 48.3596 48.6452 48.7031 48.8606 48.9595 49.3023 49.7149 49.8403 50.2274 50.3732 50.4234 50.6720 50.7784 51.0542 51.1108 51.3282 51.9427 52.0571 52.2724 52.4549 52.7915 53.1595 53.2931 53.5707 53.9625 54.1631 54.6840 54.8136 54.9792 55.1722 55.5857 56.1064 56.1776 56.5736 56.8356 57.0707 57.2291 57.3308 57.8139 57.9055 58.0395 58.2954 58.4210 58.6085 58.8937 59.1292 59.2087 59.6594 59.8420 60.3050 60.3915 60.5384 60.8186 60.9395 61.1422 61.4282 61.5011 61.7053 61.7766 62.0861 62.5052 62.7578 62.9596 63.3433 63.7752 64.0480 64.1893 64.6177 64.6293 64.9235 65.1596 65.3014 65.6786 65.8877 66.0799 66.2882 66.5972 66.7444 66.9977 67.2328 67.5037 67.7954 68.1499 68.2770 68.5219 68.9270 69.1517 69.3112 69.8822 70.1895 70.5725 70.6201 71.1084 71.3826 71.8892 71.9299 72.1675 72.3804 72.6726 73.0007 73.2847 73.6611 73.8283 74.0291 74.1485 74.4673 75.0316 75.1893 75.4125 75.5903 75.9595 75.9809 76.1475 76.3075 76.5576 76.6475 76.8055 77.0156 77.2455 77.3177 77.5638 77.8002 78.1569 78.3269 78.4116 78.5599 78.6496 78.9747 79.2101 79.3209 79.4033 79.5821 79.7563 79.8034 80.0727 80.2282 80.3981 80.4410 80.5224 80.6314 80.8699 81.1018 81.1531 81.3623 81.4526 81.6420 81.7358 81.8720 82.0239 82.1718 82.3404 82.5207 82.6941 83.0011 83.1964 83.3158 83.4612 83.5200 83.7456 83.7991 83.8859 84.0966 84.1911 84.3505 84.4195 84.7325 84.7602 85.0067 85.0857 85.2128 85.4914 85.5305 85.8041 85.9334 86.0370 86.0639 86.2523 86.4115 86.4420 86.6353 86.8316 87.0708 87.1013 87.2569 87.6055 87.6683 87.8031 88.0398 88.1098 88.2593 88.2821 88.5837 88.5945 88.7409 88.7814 88.9093 89.3463 89.5253 89.5987 89.7503 89.8864 89.9671 90.1662 90.2981 90.3855 90.5385 90.7226 90.8757 91.0701 91.2087 91.4573 91.5707 91.7249 91.9577 92.2238 92.2768 92.4571 92.7130 92.8226 92.8638 93.1325 93.1820 93.6202 93.7203 93.9233 94.1635 94.2438 94.2942 94.4586 94.5159 94.6326 94.8316 94.9449 95.1151 95.2411 95.3981 95.4939 95.6272 95.7927 95.9537 96.0296 96.1895 96.2483 96.4793 96.6129 96.7086 97.0425 97.0611 97.2914 97.3452 97.4116 97.5947 97.6702 97.8611 97.9425 98.0691 98.2481 98.3596 98.4977 98.8148 98.8604 98.9870 99.0620 99.2024 99.2985 99.5210 99.7020 99.8939 100.0401 100.2064 100.3935 100.6146 100.9157 100.9904 101.1896 101.6419 101.9342 101.9786 102.1955 102.4780 102.8133 103.0611 103.2611 103.3498 103.5592 103.8185 103.9077 104.1412 104.1644 104.6385 104.7155 104.8518 104.9706 105.1424 105.4444 105.6189 105.9413 105.9488 106.1334 106.2817 106.7567 106.8990 106.9670 107.1921 107.3393 107.4635 107.6187 107.8722 108.0280 108.4225 108.7496 108.9418 109.1526 109.3808 109.8042 110.0249 110.1919 110.3431 110.3614 110.5551 110.7253 110.9938 111.4364 111.5379 111.6890 111.8917 112.0264 112.2605 112.4671 112.5903 112.8695 113.0668 113.1551 113.4307 113.6577 113.7492 113.8591 114.1016 114.2524 114.3127 114.6487 114.7011 114.8162 114.8941 115.2064 115.3481 115.4133 115.5505 115.8675 116.0094 116.1584 116.2315 116.3167 116.5211 116.7646 116.8497 116.9846 117.0983 117.2434 117.3717 117.5318 117.6428 117.9219 118.1391 118.2845 118.4406 118.4613 118.7225 118.7676 118.9586 119.0266 119.4184 119.5574 119.6741 119.8606 120.2116 120.4406 120.6451 120.6811 120.9908 121.2393 121.3844 121.8162 122.3876 122.5210 122.6725 122.7365 123.0396 123.6515 124.0241 124.2978 124.3815 124.5556 124.6251 125.2449 125.6412 126.1434 126.1980 126.2289 126.3668 126.6535 126.9569 127.2594 127.5050 127.7423 128.0821 128.5107 128.6532 128.7265 129.3594 129.8440 130.0471 130.5769 130.7006 131.0647 131.2464 131.2838 131.3204 131.4418 131.5668 131.6011 132.1670 132.3598 132.5332 132.5672 132.9415 133.2344 133.7276 133.9413 134.3803 134.9837 135.1102 135.1987 135.4754 135.7398 135.8452 136.2673 136.8431 136.9597 137.1429 137.5271 138.2153 138.7079 139.0357 139.2261 139.6977 140.0834 140.0935 141.4039 141.7581 141.8596 142.0046 142.9625 143.4512 143.7404 143.8046 144.1128 144.2553 144.5282 144.7280 144.8550 145.0800 145.5468 145.7438 145.9451 146.4199 146.5706 146.6421 147.0337 147.2969 147.8756 148.1647 148.3334 148.3804 148.7602 149.1005 149.4380 149.7077 149.8058 150.1321 150.4033 150.6041 150.8633 151.0561 151.4897 151.7727 152.3119 152.5573 153.1035 153.7308 154.1120 154.2414 154.4635 154.7101 155.5577 155.7946 156.1846 156.5920 156.8636 156.9241 157.1620 157.6725 158.1508 158.7680 159.1193 159.6734 160.0032 160.1102 160.7957 161.0184 161.6305 163.0133 164.1488 164.3915 164.9965 165.3390 165.8130 166.7651 167.5466 172.0288 172.6744 174.7696 179.0478 179.9602 181.8498 183.9209 185.3627 186.3884 187.0280 187.4242 188.0569 189.1369 189.4038 189.6629 189.6955 190.0229 190.2283 191.4912 192.3857 192.9404 193.1452 193.6651 193.7273 195.9714 195.9985 197.3319 197.4099 197.8250 199.9383 201.7962 202.0871 202.7495 204.2570 205.6928 206.0135 207.2761 208.5760 209.0623 210.7439 216.9467 228.7757 230.4705 230.7422 234.1021 236.2367 237.6703 239.6532 241.4343 242.3212 244.1708 247.2248 248.5896 248.6095 248.8267 252.6310 617.1152 618.3056 624.9890 628.5709 631.4535 631.9068 632.5261 632.9299 633.2946 634.3997 636.0405 636.5436 637.7203 642.5681 647.3133 649.0146 650.4316 654.8834 655.1689 894.0836 1208.5495 1217.7903 1560.1863 1564.8861 1565.9457 -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 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H 0.231310 -0.173751 -0.170741 -0.001021 0.138365 0.093853 0.209599 -0.355097 -0.057027 -0.210678 0.152497 0.149689 -0.197594 0.114447 -0.318411 0.140688 -0.261034 0.101298 0.104661 0.105889 -0.138607 0.264116 -0.211475 -0.233668 0.146538 -0.112459 0.161998 -0.158270 0.152198 0.230039 0.370169 -0.348353 -0.325287 0.088441 0.112768 0.104589 0.103872 0.105656 0.093110 -0.423104 0.220787 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 C C C C C C C N C F H H F C O H C H H H C C F C H C H C H C C C C H H H H H H O H 5.7687 6.1738 6.1707 6.0010 5.8616 5.9061 5.7904 7.3551 6.0570 9.2107 0.8475 0.8503 9.1976 5.8856 8.3184 0.8593 6.2610 0.8987 0.8953 0.8941 6.1386 5.7359 9.2115 6.2337 0.8535 6.1125 0.8380 6.1583 0.8478 5.7700 5.6298 6.3484 6.3253 0.9116 0.8872 0.8954 0.8961 0.8943 0.9069 8.4231 0.7792 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 6.0000 9.0000 1.0000 1.0000 9.0000 6.0000 8.0000 1.0000 6.0000 1.0000 1.0000 1.0000 6.0000 6.0000 9.0000 6.0000 1.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 0.2313 -0.1738 -0.1707 -0.0010 0.1384 0.0939 0.2096 -0.3551 -0.0570 -0.2107 0.1525 0.1497 -0.1976 0.1144 -0.3184 0.1407 -0.2610 0.1013 0.1047 0.1059 -0.1386 0.2641 -0.2115 -0.2337 0.1465 -0.1125 0.1620 -0.1583 0.1522 0.2300 0.3702 -0.3484 -0.3253 0.0884 0.1128 0.1046 0.1039 0.1057 0.0931 -0.4231 0.2208 3.9250 3.9012 3.8854 3.8229 4.0753 3.7256 3.7483 3.0744 3.7997 1.0747 0.9974 1.0044 1.0985 3.9361 2.0681 1.0100 3.8998 1.0212 1.0000 0.9973 3.5986 3.9586 1.0711 3.9488 1.0025 3.8683 0.9876 3.9793 0.9997 3.6100 3.7774 3.9931 3.9517 0.9957 1.0039 1.0076 1.0024 1.0119 1.0028 1.9933 1.0148 3.9250 3.9012 3.8854 3.8229 4.0753 3.7256 3.7483 3.0744 3.7997 1.0747 0.9974 1.0044 1.0985 3.9361 2.0681 1.0100 3.8998 1.0212 1.0000 0.9973 3.5986 3.9586 1.0711 3.9488 1.0025 3.8683 0.9876 3.9793 0.9997 3.6100 3.7774 3.9931 3.9517 0.9957 1.0039 1.0076 1.0024 1.0119 1.0028 1.9933 1.0148 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2972 1.5401 1.0201 1.5466 0.9795 1.2325 0.9672 1.2660 1.2330 1.2097 1.1104 1.1915 1.4988 1.1995 1.0188 1.6916 0.9692 0.9558 0.8804 1.0029 0.9757 0.9732 1.3525 1.2688 0.8801 -0.1201 1.0208 1.4633 0.9892 1.3771 0.9737 1.4250 0.9806 1.4064 0.9328 0.9511 1.0213 0.9737 1.0103 0.9905 0.9840 0.9927 0.9811 0.9810 0 1 0 4 0 9 1 2 1 10 2 3 2 11 3 5 3 8 4 5 4 12 5 7 6 8 6 13 6 14 7 13 8 15 13 16 14 29 16 17 16 18 16 19 20 21 20 29 20 30 20 39 21 22 21 23 23 24 23 25 25 26 25 27 27 28 27 29 30 31 30 32 30 39 31 33 31 34 31 35 32 36 32 37 32 38 39 40 -0.021859426 -1238.538836484632 -23.72573 22.46532 -1.26041 5.96601 -7.16701 -1.20101 -2.27449 2.09905 -0.17544 1.74981 4.44765