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:1.485,-1.8396,-1.2635;1.3474,-1.8628,-.1904;2.4023,-2.1625,.6554;3.771,-2.4525,.1204;2.177,-2.1766,2.0254;3.1891,-2.4614,2.8558;.9368,-1.9015,2.549;-.119,-1.5986,1.6997;-1.081,-1.386,2.1454;.0847,-1.58,.3247;-.8686,-1.3067,-.5957;3.8042,-2.4226,-1.2134;4.2082,-3.6596,.4945;4.6707,-1.5619,.5563;-2.1462,-.8667,-.1687;-3.0457,-.8828,-1.4012;-4.4899,-.5065,-1.1083;-3.0124,-1.8944,-1.8121;-2.6331,-.216,-2.1633;-4.6036,.5425,-.8345;-4.9093,-1.1109,-.3023;-5.1021,-.6731,-1.9948;-2.0984,.5285,.4528;-2.5625,-1.5477,.5818;-2.8859,.8297,1.3404;-1.1904,1.3616,-.0674;-4.6888,4.6753,-1.8197;-3.6112,4.6266,-1.727;-3.0385,3.7701,-.7999;-3.6748,3.1596,-.1699;-1.6527,3.6975,-.6636;-.8557,4.5008,-1.4711;.2231,4.4539,-1.3748;-1.4272,5.363,-2.3998;-.7939,5.9835,-3.0212;-2.8063,5.4261,-2.5308;-3.2545,6.0966,-3.253;.7865,-1.9188,3.6204;-1.0312,2.7451,.3262;-.6234,1.0375,-.8369;.035,2.9532,.4249;-1.4718,2.8759,1.3138; 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 2193.5388034497 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 7.898e-06 Time for diagonalization 0.432 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.310 sec Total time needed 0.750 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:1.485,-1.8396,-1.2635;1.3474,-1.8628,-.1904;2.4023,-2.1625,.6554;3.771,-2.4525,.1204;2.177,-2.1766,2.0254;3.1891,-2.4614,2.8558;.9368,-1.9015,2.549;-.119,-1.5986,1.6997;-1.081,-1.386,2.1454;.0847,-1.58,.3247;-.8686,-1.3067,-.5957;3.8042,-2.4226,-1.2134;4.2082,-3.6596,.4945;4.6707,-1.5619,.5563;-2.1462,-.8667,-.1687;-3.0457,-.8828,-1.4012;-4.4899,-.5065,-1.1083;-3.0124,-1.8944,-1.8121;-2.6331,-.216,-2.1633;-4.6036,.5425,-.8345;-4.9093,-1.1109,-.3023;-5.1021,-.6731,-1.9948;-2.0984,.5285,.4528;-2.5625,-1.5477,.5818;-2.8859,.8297,1.3404;-1.1904,1.3616,-.0674;-4.6888,4.6753,-1.8197;-3.6112,4.6266,-1.727;-3.0385,3.7701,-.7999;-3.6748,3.1596,-.1699;-1.6527,3.6975,-.6636;-.8557,4.5008,-1.4711;.2231,4.4539,-1.3748;-1.4272,5.363,-2.3998;-.7939,5.9835,-3.0212;-2.8063,5.4261,-2.5308;-3.2545,6.0966,-3.253;.7865,-1.9188,3.6204;-1.0312,2.7451,.3262;-.6234,1.0375,-.8369;.035,2.9532,.4249;-1.4718,2.8759,1.3138; 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:1.485,-1.8396,-1.2635;1.3474,-1.8628,-.1904;2.4023,-2.1625,.6554;3.771,-2.4525,.1204;2.177,-2.1766,2.0254;3.1891,-2.4614,2.8558;.9368,-1.9015,2.549;-.119,-1.5986,1.6997;-1.081,-1.386,2.1454;.0847,-1.58,.3247;-.8686,-1.3067,-.5957;3.8042,-2.4226,-1.2134;4.2082,-3.6596,.4945;4.6707,-1.5619,.5563;-2.1462,-.8667,-.1687;-3.0457,-.8828,-1.4012;-4.4899,-.5065,-1.1083;-3.0124,-1.8944,-1.8121;-2.6331,-.216,-2.1633;-4.6036,.5425,-.8345;-4.9093,-1.1109,-.3023;-5.1021,-.6731,-1.9948;-2.0984,.5285,.4528;-2.5625,-1.5477,.5818;-2.8859,.8297,1.3404;-1.1904,1.3616,-.0674;-4.6888,4.6753,-1.8197;-3.6112,4.6266,-1.727;-3.0385,3.7701,-.7999;-3.6748,3.1596,-.1699;-1.6527,3.6975,-.6636;-.8557,4.5008,-1.4711;.2231,4.4539,-1.3748;-1.4272,5.363,-2.3998;-.7939,5.9835,-3.0212;-2.8063,5.4261,-2.5308;-3.2545,6.0966,-3.253;.7865,-1.9188,3.6204;-1.0312,2.7451,.3262;-.6234,1.0375,-.8369;.035,2.9532,.4249;-1.4718,2.8759,1.3138; 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 2448 GEPOL Volume 2287.4762 GEPOL Surface-area 1318.8102 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.7s -1300.92976976 2193.53880345 -3494.46857321 -6142.34409959 2647.87552638 -0.02863637 -2596.71334302 1295.78357326 2.00397149 92.000035611196 92.000035611196 184.000071222392 -118.322921085157 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 -675.5493 -675.4594 -675.4542 -675.0971 -524.5876 -522.6623 -393.2879 -286.7834 -282.6318 -282.3822 -281.8231 -281.5449 -280.7903 -280.6296 -280.3277 -280.2282 -280.2042 -279.9900 -279.7213 -279.7160 -279.7077 -279.7035 -279.6852 -279.6811 -279.2117 -39.3599 -37.0278 -36.8154 -36.7557 -32.9098 -31.7313 -28.6621 -27.4219 -26.6810 -25.3370 -24.9412 -24.2084 -23.8191 -23.5164 -22.6025 -22.5103 -21.7581 -20.7966 -20.2579 -19.7387 -19.5446 -19.3326 -19.2548 -19.1768 -18.9357 -18.7980 -17.9573 -17.4687 -17.2746 -16.8658 -16.7633 -16.2858 -15.9402 -15.8151 -15.7886 -15.4437 -15.2811 -15.1956 -15.1683 -14.8537 -14.7919 -14.6978 -14.5792 -14.3759 -14.2580 -14.2006 -14.0984 -14.0671 -13.8442 -13.5231 -13.2978 -13.2021 -12.9816 -12.8094 -12.5548 -12.2867 -12.1717 -12.0143 -11.9359 -11.7229 -11.5333 -10.0655 -10.0598 -9.8115 -9.3774 -9.1399 -8.7082 0.8983 1.5363 1.6906 1.7592 2.5071 3.2773 3.7632 3.9629 3.9859 4.2591 4.2894 4.6154 4.7374 4.8024 4.9383 5.1878 5.2244 5.4146 5.4372 5.7131 5.7600 5.7945 5.8415 5.9506 6.2817 6.3486 6.3579 6.5439 6.6539 6.8319 6.9705 7.0175 7.0913 7.3093 7.4976 7.5643 7.7423 7.7730 7.9341 8.0195 8.1242 8.2391 8.2617 8.5214 8.7062 8.7947 8.9432 9.0404 9.1365 9.2669 9.2821 9.3629 9.4377 9.4804 9.8070 9.8513 10.0033 10.0849 10.1750 10.3205 10.3976 10.4470 10.5206 10.8293 10.9234 11.0184 11.1390 11.3134 11.5822 11.7021 11.8037 11.8977 11.9517 12.2043 12.2889 12.4849 12.5016 12.6365 12.7019 12.7143 12.9332 13.0475 13.2843 13.3061 13.3866 13.5576 13.6018 13.7044 13.8805 13.9786 14.0155 14.0818 14.2572 14.2886 14.3506 14.4623 14.6029 14.7151 14.7848 14.9381 15.0514 15.2170 15.4042 15.4835 15.5398 15.7064 15.8115 15.9274 15.9792 16.0709 16.2715 16.3993 16.4932 16.6372 16.7721 16.8413 16.8593 17.0166 17.2583 17.3511 17.4238 17.5176 17.8022 18.0571 18.2119 18.4265 18.6651 18.8225 19.0773 19.1061 19.4369 19.5283 19.7703 19.9331 20.0523 20.2780 20.3947 20.4584 20.5511 20.7072 20.8393 20.8901 20.9656 21.3238 21.4054 21.4596 21.5397 21.7338 21.9887 22.0897 22.2997 22.5075 22.5216 22.8136 22.8798 22.9850 23.1993 23.2366 23.3615 23.5426 23.7315 23.8401 23.9355 24.3415 24.4949 24.5391 24.6845 24.8105 24.9219 24.9897 25.0736 25.2398 25.3616 25.5335 25.7941 26.0188 26.1394 26.2186 26.4734 26.5884 26.9009 26.9849 27.0739 27.2326 27.3820 27.5833 27.7094 27.9220 27.9800 28.1898 28.3927 28.5211 28.6720 28.7770 28.9914 29.0705 29.1291 29.3323 29.4130 29.6002 29.7346 29.8145 29.8908 29.9889 30.2003 30.4898 30.5655 30.7339 30.8679 31.0948 31.4016 31.5112 31.6559 31.8232 32.0308 32.1953 32.4967 32.6069 32.7467 33.0028 33.0050 33.0986 33.2605 33.4347 33.4559 33.8095 34.1515 34.2858 34.4816 34.5490 34.7153 34.9008 35.2249 35.3035 35.4072 35.5597 35.7197 35.8049 35.8684 36.0442 36.2691 36.3667 36.6306 36.7814 37.0742 37.2120 37.5252 37.7078 37.8499 37.9768 38.0908 38.3049 38.3638 38.3925 38.6216 38.6951 38.9180 39.0150 39.1216 39.2818 39.4836 39.6037 39.8353 39.8717 40.2784 40.5154 40.6208 40.6641 40.7638 41.1706 41.2559 41.3379 41.5316 41.6551 41.8496 42.0615 42.1867 42.2565 42.5400 42.6994 42.8333 43.0376 43.2311 43.3090 43.5503 43.7232 43.8778 44.1407 44.2466 44.3465 44.3897 44.5048 44.6558 44.9641 45.2597 45.4225 45.7394 45.8522 46.0385 46.2891 46.6109 46.6556 46.8748 47.0313 47.2321 47.3599 47.4106 47.5007 47.5980 47.8156 48.1238 48.2334 48.3706 48.7498 49.1347 49.2521 49.4816 49.7664 49.8168 50.2460 50.4874 50.5422 50.8562 51.1364 51.4554 51.8691 51.9975 52.2965 52.3833 52.9257 53.1829 53.6371 53.6897 53.9195 54.2588 54.4835 54.6363 54.8885 55.0756 55.5258 55.6632 55.7527 55.8424 56.1034 56.3239 56.4734 56.7691 57.2850 57.3431 57.4266 57.6540 58.0600 58.1062 58.6258 58.7261 59.0004 59.2568 59.3793 59.8148 59.9093 60.0409 60.3766 60.4448 60.8417 61.0015 61.1456 61.2942 61.7098 62.0017 62.5559 62.8569 63.1161 63.2994 63.7877 64.2081 64.6664 64.7570 64.9236 65.0329 65.1829 65.3543 65.5574 65.5811 65.7584 66.0026 66.5398 66.7369 67.2327 67.4010 67.4934 67.6017 67.7076 68.0292 68.1615 68.3278 68.9556 69.0105 69.6014 69.7395 70.0353 70.5781 70.7505 71.1231 71.3309 71.5650 71.7843 71.9814 72.3431 72.6216 72.9386 73.2609 73.5844 73.6233 73.8760 74.0607 74.2527 74.6150 74.7914 75.0470 75.3718 75.5338 75.6169 75.7352 75.9479 76.3368 76.4418 76.6192 77.2249 77.2737 77.7662 77.8104 77.9981 78.1155 78.2646 78.3163 78.5461 78.7649 78.9436 79.0618 79.2190 79.3003 79.4889 79.6182 79.6978 79.7562 80.1080 80.2060 80.3257 80.4409 80.6155 80.9444 81.2010 81.2581 81.5693 81.6536 81.8809 81.8922 82.1269 82.1872 82.3176 82.4627 82.5762 82.7758 82.8288 83.1097 83.3422 83.4818 83.5921 83.8172 83.9465 84.1681 84.3673 84.4680 84.6702 84.7572 84.8606 84.9675 85.0870 85.2001 85.3929 85.5516 85.7390 85.8512 85.9455 86.0889 86.2450 86.2785 86.5437 86.6505 86.7848 86.8811 87.3527 87.4022 87.5433 87.5952 87.7296 87.9155 88.1720 88.2653 88.3898 88.5683 88.7516 88.8312 88.9591 89.0650 89.1567 89.4210 89.4762 89.5488 89.6169 89.8382 89.9459 90.1583 90.2890 90.5297 90.5958 90.6375 90.8558 91.1127 91.2463 91.2989 91.6483 91.7952 91.9342 92.1377 92.3659 92.4771 92.5726 92.7079 92.8935 93.1299 93.1571 93.3716 93.4407 93.6682 93.6986 93.8790 94.0834 94.4353 94.4796 94.5500 94.8564 94.9516 95.0971 95.2980 95.3890 95.5290 95.6972 95.8365 95.9277 95.9873 96.1281 96.2822 96.3067 96.5387 96.7686 96.8427 96.8993 97.2070 97.3738 97.6842 97.7044 97.7886 97.9673 98.1824 98.5450 98.8504 98.9382 98.9994 99.0868 99.2460 99.4233 99.6319 99.7016 99.9966 100.2465 100.5595 100.7196 100.9302 101.0574 101.6590 101.7505 101.8770 102.2693 102.5464 102.7482 102.8190 102.9456 103.2313 103.3509 103.6109 103.9075 103.9362 103.9749 104.2374 104.4760 104.7610 105.0259 105.1079 105.2856 105.5253 105.5656 105.6611 105.7211 106.0148 106.1391 106.1897 106.5111 106.5996 106.6877 106.8322 106.8947 107.0952 107.1694 107.3585 107.5272 107.6276 107.6873 108.0807 108.4312 108.6950 109.0031 109.1151 109.3304 109.3705 109.6144 109.7282 109.8750 110.2023 110.3156 110.4252 110.5680 110.6486 110.8955 111.1383 111.2846 111.5165 111.5759 111.7215 111.7908 112.1093 112.2790 112.6038 112.7808 112.9811 113.0847 113.2250 113.6236 113.8795 113.9186 114.1536 114.2732 114.3972 114.5945 114.7856 114.7896 115.1713 115.4065 115.5085 115.8140 115.9902 116.0669 116.1985 116.4677 116.5357 116.8141 117.1163 117.3795 117.5718 117.8455 117.9194 118.1606 118.2839 118.3452 118.5370 118.6174 118.6404 118.8309 119.1239 119.2407 119.4645 119.5869 119.8315 119.8903 119.9586 120.0839 120.4298 120.7677 120.8672 120.9653 121.0160 121.2250 121.5356 121.8182 122.1121 122.4150 122.9283 123.1083 123.3660 123.8766 124.3662 124.7224 124.9264 125.2116 125.6457 125.8491 126.2702 126.4273 126.5472 126.8236 126.8970 127.5223 127.8807 128.2496 128.5904 128.7896 129.1181 129.3103 129.4626 129.8428 129.9170 130.2847 130.7446 130.8486 131.0401 131.1696 131.3919 131.5109 131.8417 131.9672 132.2720 132.5976 132.9593 133.0355 133.7180 134.0403 134.3731 134.7514 134.8170 135.0926 135.1836 135.4920 135.7269 136.0368 136.2928 136.4960 136.8616 136.9397 137.3034 137.5040 137.8076 138.3938 138.6567 138.7889 139.0797 139.2775 139.7062 139.9175 140.2111 141.3116 141.5685 142.3137 142.4352 142.6562 142.8697 143.4650 144.1024 144.1727 144.3588 144.5894 144.8255 145.2216 145.6435 146.3812 146.6151 146.8517 147.2265 147.3356 147.6678 148.1910 148.5421 148.6987 148.9527 149.2139 149.3830 149.7356 149.8982 150.1714 150.5543 150.6593 150.9552 151.1674 151.3979 152.0010 152.0114 152.3045 152.5664 152.9648 153.3040 153.7551 153.9737 154.4257 154.9579 155.2404 155.6594 155.7806 156.0848 156.6431 156.8925 157.6426 158.2380 158.4649 158.7766 158.9379 159.0901 159.5078 159.6539 160.6885 161.5412 161.7547 162.8935 163.8800 164.6933 167.0821 167.6505 168.3928 168.5391 170.3861 171.6372 172.0747 172.4961 172.9901 178.4186 178.4503 179.9615 180.7957 184.0120 184.9801 187.2103 187.3531 187.6889 188.4562 188.5472 188.7775 188.9168 188.9853 189.1764 189.2753 189.2933 189.5543 189.6706 189.7541 190.0846 190.4770 192.1831 192.2884 192.6857 193.0403 194.2393 194.5257 195.3135 195.9369 196.3473 196.7772 199.4729 199.7405 202.9624 203.1646 204.1688 204.3548 205.9441 206.4016 208.9414 209.2019 210.0783 212.1739 227.6096 228.4950 228.9218 229.7189 232.6830 233.2969 235.3208 236.5126 238.6478 240.7985 241.0603 241.5984 244.4794 246.0968 247.0219 247.3054 248.0331 248.5821 249.9535 251.7692 616.2707 617.6102 625.8357 631.1234 632.1481 632.6388 633.1221 633.8659 634.7616 635.9066 636.7173 636.9701 641.1176 642.4246 644.9374 647.0809 654.8920 659.1590 902.4550 1202.2847 1217.4976 1556.6147 1559.8648 1562.8149 1563.4594 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 0.139386 -0.200133 -0.096871 0.536463 0.261509 -0.212008 -0.231908 -0.121483 0.139389 0.244434 -0.331966 -0.176759 -0.176552 -0.177130 0.167401 -0.098417 -0.285932 0.084538 0.083306 0.083557 0.090533 0.097009 0.244460 0.117444 -0.513597 -0.153208 0.156648 -0.162572 -0.183504 0.144232 0.009463 -0.190130 0.140630 -0.147267 0.156179 -0.165282 0.157394 0.152763 0.015937 0.175305 0.111028 0.115710 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 0.8606 6.2001 6.0969 5.4635 5.7385 9.2120 6.2319 6.1215 0.8606 5.7556 8.3320 9.1768 9.1766 9.1771 5.8326 6.0984 6.2859 0.9155 0.9167 0.9164 0.9095 0.9030 5.7555 0.8826 8.5136 7.1532 0.8434 6.1626 6.1835 0.8558 5.9905 6.1901 0.8594 6.1473 0.8438 6.1653 0.8426 0.8472 5.9841 0.8247 0.8890 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 0.1394 -0.2001 -0.0969 0.5365 0.2615 -0.2120 -0.2319 -0.1215 0.1394 0.2444 -0.3320 -0.1768 -0.1766 -0.1771 0.1674 -0.0984 -0.2859 0.0845 0.0833 0.0836 0.0905 0.0970 0.2445 0.1174 -0.5136 -0.1532 0.1566 -0.1626 -0.1835 0.1442 0.0095 -0.1901 0.1406 -0.1473 0.1562 -0.1653 0.1574 0.1528 0.0159 0.1753 0.1110 0.1157 1.0277 4.0273 3.6468 4.4439 4.0262 1.0780 3.9719 3.8309 1.0209 3.8984 2.0659 1.1273 1.1224 1.1203 3.7780 3.8977 3.9508 1.0152 1.0145 1.0035 1.0030 1.0033 4.1129 1.0093 1.9941 3.1772 0.9926 3.9162 3.9026 1.0175 3.6437 3.9564 1.0038 3.8947 0.9909 3.9051 0.9904 1.0001 3.7969 1.0167 1.0045 1.0229 1.0277 4.0273 3.6468 4.4439 4.0262 1.0780 3.9719 3.8309 1.0209 3.8984 2.0659 1.1273 1.1224 1.1203 3.7780 3.8977 3.9508 1.0152 1.0145 1.0035 1.0030 1.0033 4.1129 1.0093 1.9941 3.1772 0.9926 3.9162 3.9026 1.0175 3.6437 3.9564 1.0038 3.8947 0.9909 3.9051 0.9904 1.0001 3.7969 1.0167 1.0045 1.0229 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9491 1.3935 1.4143 0.9900 1.3492 1.1329 1.1357 1.1346 1.0408 1.4795 1.3761 0.9746 0.9644 1.3354 1.0451 0.8800 0.9627 0.8980 1.0211 0.9209 1.0020 0.9862 0.9885 0.9934 0.9929 1.8588 1.2849 0.8632 0.9570 0.9815 1.4524 1.4011 0.9718 1.3506 1.3827 0.9028 0.9836 1.4342 0.9831 1.4170 0.9797 0.9979 1.0088 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 -0.019973891 -1300.949743651687 -48.47381 47.61058 -0.86324 28.65796 -28.02182 0.63614 -12.56391 11.38671 -1.17720 1.59237 4.04749