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:1.184,-2.0861,-1.255;1.1942,-1.9882,-.1774;2.3059,-2.3597,.5593;3.5264,-2.9144,-.1077;2.2725,-2.2211,1.9408;3.3418,-2.5778,2.6656;1.1633,-1.7225,2.5805;.0503,-1.3475,1.8402;-.8049,-.9584,2.375;.0634,-1.4796,.4566;-.9572,-1.1424,-.3637;3.7822,-4.1652,.2946;4.6166,-2.1865,.1627;3.4018,-2.9494,-1.436;-2.1915,-.7227,.1878;-3.2549,-.8525,-.8997;-3.0486,.032,-2.1204;-4.2195,-.6315,-.4388;-3.2947,-1.9028,-1.1976;-3.1235,1.0934,-1.8795;-3.8162,-.1805,-2.8648;-2.083,-.1377,-2.5979;-2.1519,.708,.7206;-2.4784,-1.373,1.0217;-3.0202,1.0758,1.501;-1.1662,1.4888,.2667;-.8067,5.6429,-3.1896;-1.4438,5.1496,-2.4664;-.8764,4.4006,-1.4429;.202,4.314,-1.375;-1.677,3.7592,-.504;-3.0621,3.8858,-.6015;-3.701,3.3998,.1258;-3.6309,4.6314,-1.6234;-4.7079,4.722,-1.6872;-2.8229,5.2641,-2.5603;-3.2681,5.8456,-3.3576;1.1594,-1.6201,3.6576;-1.0561,2.9025,.5699;-.5464,1.1277,-.4426;.0025,3.1417,.6738;-1.522,3.0886,1.5366; 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 2204.3696804155 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 7.581e-06 Time for diagonalization 0.546 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 2.259 sec Total time needed 2.813 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:1.184,-2.0861,-1.255;1.1942,-1.9882,-.1774;2.3059,-2.3597,.5593;3.5264,-2.9144,-.1077;2.2725,-2.2211,1.9408;3.3418,-2.5778,2.6656;1.1633,-1.7225,2.5805;.0503,-1.3475,1.8402;-.8049,-.9584,2.375;.0634,-1.4796,.4566;-.9572,-1.1424,-.3637;3.7822,-4.1652,.2946;4.6166,-2.1865,.1627;3.4018,-2.9494,-1.436;-2.1915,-.7227,.1878;-3.2549,-.8525,-.8997;-3.0486,.032,-2.1204;-4.2195,-.6315,-.4388;-3.2947,-1.9028,-1.1976;-3.1235,1.0934,-1.8795;-3.8162,-.1805,-2.8648;-2.083,-.1377,-2.5979;-2.1519,.708,.7206;-2.4784,-1.373,1.0217;-3.0202,1.0758,1.501;-1.1662,1.4888,.2667;-.8067,5.6429,-3.1896;-1.4438,5.1496,-2.4664;-.8764,4.4006,-1.4429;.202,4.314,-1.375;-1.677,3.7592,-.504;-3.0621,3.8858,-.6015;-3.701,3.3998,.1258;-3.6309,4.6314,-1.6234;-4.7079,4.722,-1.6872;-2.8229,5.2641,-2.5603;-3.2681,5.8456,-3.3576;1.1594,-1.6201,3.6576;-1.0561,2.9025,.5699;-.5464,1.1277,-.4426;.0025,3.1417,.6738;-1.522,3.0886,1.5366; 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:1.184,-2.0861,-1.255;1.1942,-1.9882,-.1774;2.3059,-2.3597,.5593;3.5264,-2.9144,-.1077;2.2725,-2.2211,1.9408;3.3418,-2.5778,2.6656;1.1633,-1.7225,2.5805;.0503,-1.3475,1.8402;-.8049,-.9584,2.375;.0634,-1.4796,.4566;-.9572,-1.1424,-.3637;3.7822,-4.1652,.2946;4.6166,-2.1865,.1627;3.4018,-2.9494,-1.436;-2.1915,-.7227,.1878;-3.2549,-.8525,-.8997;-3.0486,.032,-2.1204;-4.2195,-.6315,-.4388;-3.2947,-1.9028,-1.1976;-3.1235,1.0934,-1.8795;-3.8162,-.1805,-2.8648;-2.083,-.1377,-2.5979;-2.1519,.708,.7206;-2.4784,-1.373,1.0217;-3.0202,1.0758,1.501;-1.1662,1.4888,.2667;-.8067,5.6429,-3.1896;-1.4438,5.1496,-2.4664;-.8764,4.4006,-1.4429;.202,4.314,-1.375;-1.677,3.7592,-.504;-3.0621,3.8858,-.6015;-3.701,3.3998,.1258;-3.6309,4.6314,-1.6234;-4.7079,4.722,-1.6872;-2.8229,5.2641,-2.5603;-3.2681,5.8456,-3.3576;1.1594,-1.6201,3.6576;-1.0561,2.9025,.5699;-.5464,1.1277,-.4426;.0025,3.1417,.6738;-1.522,3.0886,1.5366; 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 2460 GEPOL Volume 2286.8331 GEPOL Surface-area 1304.8534 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1300.93007940 2204.36968042 -3505.29975981 -6163.92632205 2658.62656224 -0.02816069 -2596.71837974 1295.78830034 2.00396807 91.999946021022 91.999946021022 183.999892042045 -118.325550492592 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 -675.5505 -675.4575 -675.4544 -675.1016 -524.5888 -522.6439 -393.2866 -286.7825 -282.6242 -282.3877 -281.8326 -281.5499 -280.7893 -280.6303 -280.3255 -280.2354 -280.2098 -279.9839 -279.7205 -279.7114 -279.7021 -279.6875 -279.6845 -279.6752 -279.1748 -39.3541 -37.0266 -36.8116 -36.7546 -32.9262 -31.7382 -28.6514 -27.4287 -26.6766 -25.3261 -24.9419 -24.2009 -23.7697 -23.5140 -22.6249 -22.4945 -21.8199 -20.7916 -20.3353 -19.6883 -19.5495 -19.3315 -19.3140 -19.2483 -18.8550 -18.7259 -18.0117 -17.4511 -17.2636 -16.9396 -16.6445 -16.2832 -15.9394 -15.8551 -15.7910 -15.4403 -15.2284 -15.1798 -15.0526 -14.8669 -14.7903 -14.6967 -14.5323 -14.4759 -14.2116 -14.1995 -14.1315 -14.0660 -13.8024 -13.7554 -13.3253 -13.1522 -13.0811 -12.8688 -12.5016 -12.2631 -12.1191 -11.9101 -11.8657 -11.7080 -11.5556 -10.1782 -10.0623 -9.7292 -9.3752 -9.1710 -8.6946 0.9217 1.5422 1.6796 1.7579 2.5448 3.2186 3.8043 3.9312 4.0020 4.1157 4.2533 4.6390 4.7493 4.9227 5.0702 5.1773 5.2931 5.3869 5.4583 5.6143 5.6569 5.7285 5.8773 5.9911 6.1161 6.2915 6.3266 6.5675 6.6369 6.7761 6.9727 7.0199 7.2195 7.2366 7.3586 7.4932 7.8093 7.8494 7.9613 8.0856 8.1061 8.2220 8.4336 8.5807 8.7081 8.8604 8.9058 9.0021 9.0801 9.1982 9.3529 9.4748 9.5331 9.6806 9.8702 9.9099 10.0066 10.1210 10.2845 10.3463 10.4507 10.6644 10.7084 10.8356 10.8995 11.0372 11.2271 11.4885 11.5832 11.6815 11.7795 11.9650 11.9868 12.0656 12.4285 12.4883 12.5524 12.7480 12.8120 12.8588 12.9732 13.0902 13.2752 13.3103 13.4804 13.6476 13.7508 13.8299 13.8676 13.9475 13.9892 14.1450 14.2193 14.3256 14.3769 14.4631 14.6094 14.7207 14.8484 15.0365 15.2064 15.2406 15.4566 15.5124 15.5796 15.7249 15.7943 15.9750 16.0301 16.0952 16.2732 16.3511 16.4533 16.5482 16.7385 16.8613 17.0632 17.2331 17.2580 17.4074 17.5514 17.5558 18.0388 18.3115 18.3607 18.4553 18.6973 18.8257 19.1319 19.3397 19.4995 19.6373 19.7513 19.8600 19.9970 20.0725 20.2336 20.4537 20.6565 20.8111 20.8765 20.9401 21.1200 21.3336 21.4218 21.5082 21.6392 21.8353 21.9871 22.0684 22.2804 22.5613 22.6640 22.7291 22.8236 23.0011 23.1117 23.4339 23.5045 23.6715 23.7804 23.9272 24.2779 24.3365 24.3912 24.5824 24.6944 24.9224 24.9978 25.0704 25.2850 25.3081 25.4748 25.6541 25.6772 26.1041 26.2022 26.4341 26.5187 26.8035 26.9775 27.1024 27.1736 27.4377 27.4621 27.6156 27.8754 28.0369 28.1079 28.4158 28.5510 28.5768 28.7029 28.7864 28.9767 29.0558 29.1592 29.2993 29.5172 29.6488 29.8565 29.9691 30.0859 30.2022 30.4613 30.7878 30.8719 30.9149 31.0484 31.1815 31.5561 31.6136 31.7079 32.0312 32.1168 32.2624 32.4954 32.5674 32.7470 32.8922 32.9999 33.0707 33.2759 33.6538 33.6617 33.8478 33.9912 34.1977 34.4109 34.4891 34.6630 34.8999 35.2107 35.3249 35.4367 35.6202 35.8332 36.0096 36.1204 36.2732 36.3165 36.4025 36.5867 36.8258 36.9592 37.0796 37.5542 37.6581 37.7572 37.9573 38.0442 38.2487 38.3696 38.4483 38.6166 38.7771 38.8302 39.1037 39.2231 39.4865 39.7058 39.7672 39.9561 40.2686 40.4277 40.6082 40.6168 40.8501 41.0274 41.2255 41.3580 41.6207 41.7512 41.8448 42.1558 42.3930 42.5360 42.8040 42.9274 43.0039 43.2092 43.3321 43.5037 43.6373 43.7536 43.9052 44.1291 44.1705 44.2801 44.4456 44.6469 44.9457 45.0463 45.2363 45.4014 45.6341 45.8951 46.1610 46.4560 46.5850 46.6826 46.8429 47.0419 47.2351 47.2933 47.5361 47.5952 47.7035 47.7885 47.9583 48.2120 48.4354 48.5410 48.9562 49.2259 49.5672 49.6652 49.8636 49.9834 50.0914 50.3627 50.5637 50.9094 51.2752 51.6275 51.8928 52.0217 52.3001 52.4792 53.0342 53.3814 53.5365 53.6717 53.8034 53.9244 54.4127 54.6061 54.9010 55.2422 55.3876 55.6387 55.7005 55.7748 56.1459 56.2857 56.5283 56.7781 57.0034 57.2614 57.3081 57.7403 58.2249 58.2801 58.4869 58.6857 59.1888 59.3746 59.6399 59.7840 60.1838 60.3698 60.4288 60.4486 60.7461 60.9911 61.5362 61.7806 61.9438 62.3702 62.4984 62.7911 63.3141 63.6020 63.9428 64.4965 64.7669 64.8060 64.9648 65.1364 65.2960 65.4472 65.5227 65.6497 66.1003 66.3616 66.5141 66.8848 67.1058 67.2427 67.3112 67.6129 67.6893 68.0321 68.4939 68.7724 68.9011 69.0189 69.3975 69.6144 70.1383 70.7491 70.7693 71.0338 71.4106 71.5739 71.6369 71.8805 72.1384 72.3706 72.9078 73.2954 73.4836 73.8820 74.0145 74.2732 74.4463 74.5924 74.7557 75.1159 75.5372 75.6075 75.7758 75.8347 76.0568 76.2956 76.5956 76.7879 77.2218 77.3275 77.6275 77.6684 77.8578 78.0118 78.1069 78.2413 78.4294 78.7402 78.8223 78.9794 79.2000 79.2726 79.5524 79.7234 79.7294 79.9370 80.0284 80.3048 80.3272 80.4990 80.6116 80.7332 81.0213 81.3354 81.3882 81.7312 81.8900 82.0867 82.1307 82.1818 82.3055 82.4914 82.7474 82.7685 83.0073 83.1753 83.3356 83.5232 83.5802 83.9014 84.1608 84.3265 84.6071 84.7097 84.7838 85.0169 85.0713 85.2067 85.2163 85.3904 85.5360 85.7525 85.8350 85.9319 86.1404 86.1962 86.2789 86.5320 86.6095 87.0125 87.0320 87.1789 87.5100 87.5473 87.7390 87.9965 88.1085 88.1773 88.2724 88.3507 88.4585 88.5908 88.6800 88.7769 88.9759 89.2573 89.3416 89.3899 89.5598 89.5926 89.6193 89.8035 89.9105 90.2214 90.2771 90.4407 90.5485 90.8694 91.0316 91.2337 91.4065 91.4445 91.6250 91.7837 91.8939 92.0100 92.3434 92.4797 92.4956 92.7700 93.1095 93.1647 93.2875 93.4768 93.7504 93.7665 93.8899 94.1130 94.2283 94.2825 94.6193 94.7748 94.8187 94.9620 95.0959 95.2741 95.4580 95.5624 95.6860 95.7784 95.9051 96.0448 96.2936 96.3650 96.4482 96.5792 96.8335 96.9516 97.0932 97.2435 97.4587 97.6988 97.7120 97.8914 98.1355 98.3609 98.7461 98.8427 98.8713 99.1233 99.1762 99.3522 99.3866 99.6232 99.9187 100.2474 100.2608 100.6912 100.9117 101.1719 101.3925 101.7980 101.9337 102.0943 102.1235 102.5498 102.6450 102.8052 102.9511 103.2289 103.4518 103.6268 103.7631 103.8618 104.0428 104.3483 104.6625 104.8385 104.9282 104.9487 105.1142 105.4963 105.5746 105.7059 105.8052 105.8673 106.0111 106.1387 106.2584 106.4871 106.5952 106.7892 106.9089 107.1716 107.1827 107.2602 107.4678 107.5665 107.6833 107.7865 108.3798 108.5870 108.9540 109.1669 109.3199 109.4919 109.6992 109.9181 110.0166 110.2015 110.4653 110.5721 110.5965 110.7716 110.8471 111.2869 111.4032 111.5636 111.8268 111.9076 112.2192 112.2453 112.4333 112.6895 112.8087 112.9398 113.0849 113.3930 113.6160 113.8990 114.0478 114.2683 114.3145 114.6342 114.8524 114.9824 115.1005 115.1985 115.2347 115.4937 115.6312 116.0288 116.1936 116.2759 116.4757 116.7553 117.2116 117.2857 117.3705 117.7208 117.8931 118.0059 118.0352 118.2946 118.4858 118.5872 118.6142 118.7587 118.8333 119.0404 119.3421 119.4373 119.6598 119.7512 119.8787 119.9795 120.1488 120.4403 120.8043 120.8704 121.0071 121.0733 121.3814 121.6560 122.0378 122.3022 122.6697 122.8012 123.0197 123.4514 123.7970 124.3792 124.7388 124.9437 125.1947 125.6300 125.9690 126.0856 126.3637 126.5500 126.7809 126.9362 127.5404 127.6591 128.1978 128.7290 128.8681 128.9904 129.3611 129.5127 129.7977 130.1081 130.2711 130.8538 130.8995 131.1910 131.3529 131.6994 131.7728 131.9803 132.0232 132.2181 132.3871 132.9669 133.1877 133.6206 133.7518 134.0692 134.6433 134.8929 135.4361 135.5389 135.7635 135.8936 136.1741 136.4963 136.6152 136.9359 137.1322 137.6450 137.8721 138.5842 138.6918 138.9492 139.0435 139.2879 139.6940 139.9664 140.3043 140.5255 141.4332 141.7430 142.1748 142.2787 142.8318 142.9977 143.2582 143.5842 144.0542 144.4175 144.5507 144.8484 145.4007 145.6446 146.1389 146.6868 147.1134 147.1935 147.4483 147.7196 147.9763 148.2116 148.4942 148.8105 148.9886 149.3443 149.8285 149.9427 150.4434 150.5643 150.9475 151.0427 151.1922 151.7839 151.8590 152.1556 152.2785 152.7894 152.8642 153.3201 153.5326 154.2972 154.4405 154.9407 155.0693 155.4270 155.6264 155.9433 156.7531 157.0805 157.5942 158.2477 158.5283 159.0136 159.1626 159.3173 159.3907 159.7561 161.0387 161.6599 162.2669 163.2660 164.4865 164.6187 167.0836 168.1708 168.4451 168.4862 170.1089 171.5138 171.6473 172.4338 173.1504 178.1920 178.4855 180.0135 180.7327 184.1769 184.9621 187.3489 187.3998 187.9716 188.4551 188.5496 188.7830 188.9181 188.9916 189.1897 189.2692 189.3026 189.5583 189.7353 189.9050 190.0787 190.8217 192.1789 192.2842 192.6802 193.0406 194.5071 194.5335 195.2962 195.9122 196.4018 196.7665 199.4625 199.7287 202.9536 203.1467 204.1575 204.8463 205.9419 206.3912 209.0873 209.1970 210.1072 212.1881 227.6015 228.4883 228.9400 229.7101 232.6586 233.3027 235.3184 236.4957 238.6381 240.7950 241.0512 241.5746 244.4754 246.0877 247.0248 247.3118 248.0301 248.5777 249.9663 251.7149 616.2668 619.5140 625.8063 631.1242 632.6510 632.7159 632.9987 634.0647 634.8474 635.9393 636.8577 637.0087 640.9965 642.2150 644.9842 648.0967 654.9413 659.2543 902.5116 1201.3778 1218.1444 1556.5972 1559.8788 1562.7787 1563.4671 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 0.141368 -0.201443 -0.101515 0.535989 0.264996 -0.212118 -0.240028 -0.125696 0.142250 0.257376 -0.340699 -0.176854 -0.177307 -0.176719 0.181310 -0.090410 -0.277389 0.081318 0.082844 0.075873 0.101079 0.089185 0.224141 0.121053 -0.518299 -0.145800 0.157750 -0.147551 -0.190059 0.140664 0.016359 -0.198342 0.143764 -0.145794 0.157561 -0.171494 0.157476 0.152156 0.003351 0.180302 0.113691 0.115659 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 0.8586 6.2014 6.1015 5.4640 5.7350 9.2121 6.2400 6.1257 0.8578 5.7426 8.3407 9.1769 9.1773 9.1767 5.8187 6.0904 6.2774 0.9187 0.9172 0.9241 0.8989 0.9108 5.7759 0.8789 8.5183 7.1458 0.8422 6.1476 6.1901 0.8593 5.9836 6.1983 0.8562 6.1458 0.8424 6.1715 0.8425 0.8478 5.9966 0.8197 0.8863 0.8843 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 0.1414 -0.2014 -0.1015 0.5360 0.2650 -0.2121 -0.2400 -0.1257 0.1422 0.2574 -0.3407 -0.1769 -0.1773 -0.1767 0.1813 -0.0904 -0.2774 0.0813 0.0828 0.0759 0.1011 0.0892 0.2241 0.1211 -0.5183 -0.1458 0.1578 -0.1476 -0.1901 0.1407 0.0164 -0.1983 0.1438 -0.1458 0.1576 -0.1715 0.1575 0.1522 0.0034 0.1803 0.1137 0.1157 1.0257 4.0274 3.6503 4.4434 4.0226 1.0781 3.9781 3.8414 1.0145 3.8886 2.0641 1.1206 1.1212 1.1273 3.7735 3.8777 3.9411 1.0214 1.0143 1.0022 1.0058 1.0099 4.1694 1.0126 2.0058 3.1810 0.9902 3.8897 3.9570 1.0031 3.5852 3.8778 1.0255 3.9044 0.9909 3.9125 0.9904 1.0004 3.8154 1.0107 1.0042 1.0211 1.0257 4.0274 3.6503 4.4434 4.0226 1.0781 3.9781 3.8414 1.0145 3.8886 2.0641 1.1206 1.1212 1.1273 3.7735 3.8777 3.9411 1.0214 1.0143 1.0022 1.0058 1.0099 4.1694 1.0126 2.0058 3.1810 0.9902 3.8897 3.9570 1.0031 3.5852 3.8778 1.0255 3.9044 0.9909 3.9125 0.9904 1.0004 3.8154 1.0107 1.0042 1.0211 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.9482 1.3941 1.4140 0.9909 1.3475 1.1354 1.1343 1.1327 1.0420 1.4799 1.3788 0.9750 0.9642 1.3405 1.0412 0.8785 0.9478 0.9099 1.0113 0.9258 0.9884 1.0035 0.9820 0.9975 0.9954 1.8744 1.3004 0.8692 0.9541 0.9821 1.4349 1.4138 0.9865 1.3779 1.3268 0.9001 0.9862 1.4460 0.9818 1.4054 0.9801 1.0007 1.0137 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 -0.020758944 -1300.950838342893 -43.94436 43.32955 -0.61482 33.06610 -32.31252 0.75358 -11.73790 10.90183 -0.83608 1.28254 3.25995