Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 1 2 2 2 2 2 2 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.4982,1.7328,1.1271;-3.6292,2.0303,-1.9452;-.9978,-.7197,.8165;-3.2013,-1.9274,1.6894;-5.8083,.8337,-1.1179;6.6641,-.7602,.7923;5.2916,-1.7575,2.1098;5.8216,-2.6546,.2283;-5.5897,-1.3007,.8359;-.9843,2.6673,-.9912;-.0234,.6864,-1.5319;3.1968,-.2706,-1.8182;1.2758,1.1882,-1.9141;2.3767,.5162,-1.1354;-2.2318,.6959,-.608;-1.0189,1.4522,-1.0609;2.5419,.6911,.2385;4.4013,-.7845,.166;-3.4929,1.0649,-1.0416;-2.1719,-.3307,.3244;3.5641,.0399,.9012;-4.5808,-.5951,.3348;-3.308,-.9552,.7847;-4.6428,.4333,-.6035;4.1808,-.9022,-1.1982;5.5441,-1.493,.8254;-6.9358,-.8298,.8131;1.2964,2.2669,-1.7621;1.4515,1.0033,-2.9744;-.1836,-.3033,-1.6533;3.6948,.1793,1.9664;4.8114,-1.5258,-1.8206;-7.0157,.1946,1.1787;-7.479,-1.483,1.4919;-7.3799,-.9144,-.1779; 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 1413 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 960 ENuc 2700.4277272556 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 1.187e-05 Time for diagonalization 0.387 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.209 sec Total time needed 0.600 sec 17 9 9 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.4982,1.7328,1.1271;-3.6292,2.0303,-1.9452;-.9978,-.7197,.8165;-3.2013,-1.9274,1.6894;-5.8083,.8337,-1.1179;6.6641,-.7602,.7923;5.2916,-1.7575,2.1098;5.8216,-2.6546,.2283;-5.5897,-1.3007,.8359;-.9843,2.6673,-.9912;-.0234,.6864,-1.5319;3.1968,-.2706,-1.8182;1.2758,1.1882,-1.9141;2.3767,.5162,-1.1354;-2.2318,.6959,-.608;-1.0189,1.4522,-1.0609;2.5419,.6911,.2385;4.4013,-.7845,.166;-3.4929,1.0649,-1.0416;-2.1719,-.3307,.3244;3.5641,.0399,.9012;-4.5808,-.5951,.3348;-3.308,-.9552,.7847;-4.6428,.4333,-.6035;4.1808,-.9022,-1.1982;5.5441,-1.493,.8254;-6.9358,-.8298,.8131;1.2964,2.2669,-1.7621;1.4515,1.0033,-2.9744;-.1836,-.3033,-1.6533;3.6948,.1793,1.9664;4.8114,-1.5258,-1.8206;-7.0157,.1946,1.1787;-7.479,-1.483,1.4919;-7.3799,-.9144,-.1779; 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" 408.61452239999977 AuxInfo=1/0/N:27,21,25,13,18,17,14,15,19,20,24,23,22,16,26,1,2,3,5,4,6,7,8,12,11,10,9/E:(9,10)(11,12)(17,18)(19,20)(21,22,23)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,24.2,26.1/rA:35nClFFFFFFFOO1NN2CC3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHH/rB:;;;;;;;;;;;s11;s12s13;;s10s11s15;s1s14;;s2s15;s3s15;s17s18;s9;s4s20s22;s5s19s22;s12s18;s6s7s8s18;s9;s13;s13;s11;s21;s25;s27;s27;s27;/rC:1.4982,1.7328,1.1271;-3.6292,2.0303,-1.9452;-.9978,-.7197,.8165;-3.2013,-1.9274,1.6894;-5.8083,.8337,-1.1179;6.6641,-.7602,.7923;5.2916,-1.7575,2.1098;5.8216,-2.6546,.2283;-5.5897,-1.3007,.8359;-.9843,2.6673,-.9912;-.0234,.6864,-1.5319;3.1968,-.2706,-1.8182;1.2758,1.1882,-1.9141;2.3767,.5162,-1.1354;-2.2318,.6959,-.608;-1.0189,1.4522,-1.0609;2.5419,.6911,.2385;4.4013,-.7845,.166;-3.4929,1.0649,-1.0416;-2.1719,-.3307,.3244;3.5641,.0399,.9012;-4.5808,-.5951,.3348;-3.308,-.9552,.7847;-4.6428,.4333,-.6035;4.1808,-.9022,-1.1982;5.5441,-1.493,.8254;-6.9358,-.8298,.8131;1.2964,2.2669,-1.7621;1.4515,1.0033,-2.9744;-.1836,-.3033,-1.6533;3.6948,.1793,1.9664;4.8114,-1.5258,-1.8206;-7.0157,.1946,1.1787;-7.479,-1.483,1.4919;-7.3799,-.9144,-.1779; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.6280 1.8900 1.8500 1.2000 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 1995 GEPOL Volume 2445.2645 GEPOL Surface-area 1315.1203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1995.67441927 2700.42772726 -4696.10214653 -8122.44040945 3426.33826292 -0.03165185 -3985.23969795 1989.56527867 2.00307059 104.000053476368 104.000053476368 208.000106952736 -153.560227232153 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.5930 -675.5921 -675.5867 -675.5119 -675.4766 -675.4217 -675.4081 -675.3608 -524.8391 -522.8430 -393.5278 -393.0156 -286.8329 -283.1459 -282.8666 -282.8606 -282.6350 -282.5403 -282.4812 -281.9710 -281.5883 -281.2626 -281.0120 -280.9457 -280.9196 -280.9148 -280.7592 -260.8644 -199.7041 -199.4641 -199.4512 -39.4318 -37.5928 -37.5682 -37.1456 -37.1260 -36.9138 -36.8305 -33.0234 -32.0828 -29.9791 -28.8696 -27.7396 -27.5366 -26.1786 -25.0885 -24.4438 -24.3098 -23.6085 -22.9289 -22.1993 -21.1682 -20.8975 -20.8358 -20.5635 -19.5183 -19.4068 -19.3773 -19.1288 -18.9452 -18.7619 -18.6807 -17.7178 -17.6691 -17.2891 -17.2267 -17.1255 -17.0307 -16.6358 -16.5950 -16.2666 -16.0175 -15.9586 -15.9254 -15.7308 -15.4573 -15.3839 -15.1050 -15.0403 -14.9948 -14.7908 -14.7591 -14.6717 -14.6498 -14.3611 -14.2541 -14.1740 -13.9347 -13.7562 -13.5534 -13.3765 -13.1657 -13.1148 -12.7216 -12.1418 -11.7881 -11.6114 -10.9055 -10.4197 -10.3474 -9.9665 -9.5802 -9.3252 -8.9930 0.4604 0.7728 0.9828 1.7500 2.2960 2.9121 3.0122 3.5729 4.0383 4.3089 4.5150 4.6335 4.7181 4.8504 5.0759 5.1223 5.5024 5.5233 5.7268 5.7896 5.8945 5.9974 6.2233 6.3709 6.5630 6.6174 6.7321 6.9342 7.3163 7.4268 7.4931 7.6224 7.8514 7.9251 7.9977 8.2291 8.3280 8.3685 8.4590 8.7233 8.7428 9.0050 9.1241 9.2367 9.3043 9.3992 9.5313 9.6854 9.7215 9.7581 10.0233 10.1645 10.1901 10.3263 10.5219 10.6548 10.7811 10.8720 10.9786 11.1294 11.2860 11.4335 11.4916 11.5842 11.7530 11.8172 11.9478 12.2086 12.2785 12.4406 12.5287 12.6131 12.7135 12.8187 13.0599 13.1391 13.2738 13.3744 13.4795 13.5948 13.6745 13.7834 13.9541 14.0147 14.2031 14.3529 14.5197 14.6090 14.6884 14.8125 14.9321 14.9684 15.1739 15.3691 15.4438 15.6562 15.8194 15.9176 16.2197 16.3442 16.3596 16.6503 16.7746 16.8797 17.0369 17.0998 17.2336 17.5115 17.6283 17.9150 18.0990 18.2951 18.3856 18.5031 18.6441 18.8132 18.9975 19.1218 19.3413 19.4588 19.5384 19.5794 19.6934 19.8873 20.0023 20.2414 20.3164 20.4420 20.4860 20.7220 20.7900 20.9753 21.0490 21.3768 21.6945 21.7209 21.8794 21.9755 22.0712 22.2327 22.2934 22.4109 22.6852 23.0125 23.0361 23.3509 23.5058 23.5828 23.6403 23.9783 24.0693 24.2040 24.2914 24.4226 24.5036 24.6778 24.8832 24.9936 25.1200 25.1939 25.2440 25.3917 25.7328 25.8190 25.9118 26.0361 26.3330 26.5111 26.7723 26.9704 27.0265 27.1448 27.4657 27.5466 27.6915 27.8902 28.0631 28.1740 28.2599 28.3668 28.6373 28.7834 28.9483 29.1351 29.1539 29.3212 29.4412 29.8112 30.1266 30.2592 30.4910 30.6286 30.8146 30.8635 31.3204 31.4675 31.6187 31.7313 31.9161 32.2273 32.3998 32.5583 32.7476 32.9785 33.0715 33.2992 33.5830 33.6706 33.9899 34.2140 34.3241 34.3622 34.4801 34.7181 34.8840 35.2351 35.5135 35.7934 35.9370 36.0525 36.3401 36.5511 36.8563 36.9784 37.4130 37.6344 37.9859 38.1134 38.4009 38.5317 38.6167 38.6597 39.0252 39.2157 39.7127 39.9008 39.9661 40.1274 40.1704 40.4789 40.5093 40.6768 40.9595 41.3670 41.6131 41.8158 41.9311 41.9858 42.1995 42.2630 42.3137 42.6327 42.9138 43.2111 43.3711 43.5319 43.9837 44.1410 44.2435 44.6759 44.9016 45.0506 45.1547 45.3009 45.5410 45.7160 46.1792 46.3242 46.4758 46.5523 46.6247 46.8184 47.2457 47.4213 47.6122 47.9508 48.3813 48.7106 48.9991 49.4442 49.9035 50.0429 50.1548 50.3517 50.5950 51.1285 51.2300 51.3458 51.6439 51.8200 52.1454 52.4135 52.8629 52.9433 52.9742 53.2807 53.4153 53.6094 53.7439 54.1031 54.4507 54.5090 54.9463 55.1324 55.4123 55.5205 55.5529 55.6888 55.8269 56.2201 56.2621 56.3315 56.8094 56.9765 57.0543 57.1719 57.6824 57.7310 58.1337 58.4573 58.6605 58.8094 59.0842 59.1805 59.7612 59.9370 60.1197 60.2457 60.3417 60.4851 60.7629 60.8901 61.2619 61.3818 61.7280 61.8191 62.0216 62.1992 62.5342 62.6276 62.7636 62.9123 63.1467 63.2448 63.4884 63.8018 63.9435 64.1571 64.2201 64.6115 64.9195 65.3189 65.6726 66.0831 66.1696 66.3742 66.4942 66.7140 66.9135 67.3558 67.4620 67.6157 67.9521 68.2509 68.6957 69.3917 69.5482 69.7431 70.0381 70.3065 70.5056 70.6939 70.9274 71.0377 71.2820 71.5737 71.9755 72.2018 72.3376 72.4739 72.5644 72.7138 72.8440 72.9074 73.1776 73.5201 73.8027 74.2580 74.4680 75.0899 75.1559 75.5812 76.0693 76.2832 76.6734 76.7677 76.9971 77.2437 77.6126 77.8942 78.1484 78.4389 78.5042 78.6779 78.8513 79.1043 79.2704 79.4375 79.5361 79.7356 79.9184 80.0509 80.1648 80.4262 80.5285 80.6783 80.8593 81.0382 81.1984 81.2381 81.3364 81.4586 81.5176 81.5757 81.8584 82.0317 82.1910 82.3143 82.5011 82.6313 82.7116 83.0495 83.1372 83.2551 83.3030 83.5561 83.6864 83.8281 84.2757 84.4327 84.5063 84.6203 84.6891 84.8206 85.2173 85.3998 85.5022 85.7513 85.9699 86.1429 86.3129 86.5694 86.6533 86.7929 87.0172 87.2926 87.6462 87.7398 87.8966 88.0629 88.2080 88.2342 88.6580 88.8323 89.0489 89.1274 89.2570 89.3268 89.4641 89.7287 89.9168 90.0924 90.2225 90.3802 90.4509 90.7940 90.8269 91.0228 91.3382 91.3423 91.7396 91.8101 91.9262 92.2791 92.3485 92.6460 92.7437 92.8809 93.0472 93.1948 93.4198 93.4741 93.7218 93.9946 94.1104 94.2936 94.3554 94.4695 95.0612 95.1770 95.3827 95.5700 95.7133 95.9294 96.1191 96.1821 96.4284 96.6300 96.6658 96.7621 96.8674 97.1558 97.3682 97.5074 97.8110 97.9274 98.0186 98.1547 98.3730 98.5595 98.8002 99.0303 99.3722 99.4996 99.8221 99.9802 100.1924 100.3654 100.5082 100.8174 101.1365 101.2396 101.3833 101.4630 101.6257 102.3355 102.4179 102.5743 102.9357 103.0019 103.1553 103.6895 104.1866 104.4360 104.4850 104.5623 105.2052 105.5156 105.7946 106.0113 106.2298 106.4776 106.6759 106.7996 106.9247 107.3201 107.7679 107.8458 108.0200 108.4037 108.7434 108.9635 109.1544 109.2630 109.4831 109.6737 110.1417 110.2203 110.3137 110.4133 110.6338 110.8510 110.9982 111.1515 111.2545 111.5692 111.7703 112.0090 112.3780 112.4435 112.5848 112.9029 113.0439 113.4604 113.7257 114.1483 114.2937 114.3173 114.6680 114.9503 115.2023 115.4852 115.6663 115.9279 116.0163 116.3184 116.5382 116.7884 116.9410 117.0411 117.2260 117.3724 117.7610 117.8917 118.0344 118.1576 118.6128 118.8792 119.4499 119.6357 119.9788 120.4094 120.6919 120.9188 121.2090 121.7576 121.9039 122.1101 122.3521 122.5741 122.9264 123.3774 123.7339 123.8890 124.3647 124.7717 125.2340 125.6417 125.8797 125.9621 126.3609 126.5528 126.8750 127.6341 128.1987 128.9651 129.5819 129.6814 130.2470 130.5984 131.2931 131.8483 132.2213 132.3936 132.6419 133.5472 134.0626 134.3443 134.5735 135.1126 135.3653 135.7219 136.0251 136.5319 136.6502 137.1553 137.7849 138.0335 138.5393 138.6386 139.0475 139.6013 139.6413 140.0267 140.1621 140.6499 140.8430 141.3094 141.6092 142.2461 143.0071 143.7884 144.2183 144.3309 144.4270 144.9435 145.3160 145.7466 146.2704 146.4692 146.9877 147.4402 147.7406 148.0690 149.0212 149.3381 149.4645 149.8938 150.0573 150.3265 150.5813 150.7751 151.1301 151.4560 152.2303 152.7340 153.1874 153.3509 153.8099 154.1957 154.7653 155.0530 155.4023 155.8508 156.2036 156.4560 156.7159 158.4519 160.0792 160.5953 161.4903 162.1733 163.1117 163.5924 164.5090 165.9380 167.8017 168.4652 169.5545 171.4949 171.8530 177.2268 177.3447 177.5026 178.2215 181.2882 181.7709 183.3399 184.6722 186.8476 187.3546 188.5014 188.5455 188.6404 188.8024 188.8732 188.8989 188.9483 188.9587 188.9738 189.1102 189.1326 189.2895 189.3089 189.3959 189.4450 189.5104 189.6278 189.8365 191.2163 191.2564 192.1265 192.3581 192.6795 192.7308 193.0722 193.2713 193.7136 193.9778 194.6471 195.1387 195.6482 196.0960 196.6574 197.4178 197.7040 198.1828 198.7138 200.2788 200.7055 201.5509 201.7471 202.8022 203.0777 203.0906 204.7171 204.7331 205.5102 206.7851 206.8167 207.3194 208.1632 209.6457 209.7837 213.4242 219.2789 223.2233 223.9254 224.8600 227.6013 227.8297 228.3151 228.7856 228.8784 229.0409 229.8881 230.6777 230.9885 232.8133 232.8718 233.2609 234.8468 235.4819 235.5484 238.8150 238.9279 239.5419 239.5972 240.8761 241.1412 241.7246 242.7213 243.9135 243.9815 244.4841 245.6365 246.9954 247.0655 247.3090 247.3412 248.0986 248.3291 250.1345 250.5399 251.3713 255.3023 295.8111 299.3052 313.1262 607.2036 618.8626 625.6413 627.2826 627.5902 629.0724 630.8625 632.0190 633.1682 638.1317 641.6124 643.0864 644.4230 644.9597 649.3151 717.3502 890.5455 901.4961 1199.7175 1209.4938 1558.5438 1558.6007 1558.8450 1560.6211 1561.5466 1566.3126 1567.7579 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H -0.058448 -0.189704 -0.194338 -0.195798 -0.202611 -0.175254 -0.176491 -0.176386 -0.304830 -0.479851 -0.173876 -0.340378 -0.061547 0.221350 -0.150917 0.362405 -0.008284 -0.062656 0.230751 0.230880 -0.092037 0.150501 0.145171 0.181297 0.016400 0.553382 -0.123050 0.135199 0.111772 0.182007 0.137862 0.136047 0.128871 0.123476 0.119086 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 Cl F F F F F F F O O N N C C C C C C C C C C C C C C C H H H H H H H H 17.0584 9.1897 9.1943 9.1958 9.2026 9.1753 9.1765 9.1764 8.3048 8.4799 7.1739 7.3404 6.0615 5.7787 6.1509 5.6376 6.0083 6.0627 5.7692 5.7691 6.0920 5.8495 5.8548 5.8187 5.9836 5.4466 6.1230 0.8648 0.8882 0.8180 0.8621 0.8640 0.8711 0.8765 0.8809 17.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 9.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0584 -0.1897 -0.1943 -0.1958 -0.2026 -0.1753 -0.1765 -0.1764 -0.3048 -0.4799 -0.1739 -0.3404 -0.0615 0.2213 -0.1509 0.3624 -0.0083 -0.0627 0.2308 0.2309 -0.0920 0.1505 0.1452 0.1813 0.0164 0.5534 -0.1230 0.1352 0.1118 0.1820 0.1379 0.1360 0.1289 0.1235 0.1191 1.2640 1.1152 1.1038 1.0992 1.0858 1.1160 1.1269 1.1275 2.0741 2.0243 3.1881 3.0869 3.8591 3.7331 3.5512 4.1736 3.9969 3.7067 4.0048 3.9683 4.0527 3.9027 4.0205 3.8944 4.0837 4.4205 3.8387 1.0212 1.0241 1.0035 1.0222 1.0120 0.9887 0.9919 0.9892 1.2640 1.1152 1.1038 1.0992 1.0858 1.1160 1.1269 1.1275 2.0741 2.0243 3.1881 3.0869 3.8591 3.7331 3.5512 4.1736 3.9969 3.7067 4.0048 3.9683 4.0527 3.9027 4.0205 3.8944 4.0837 4.4205 3.8387 1.0212 1.0241 1.0035 1.0222 1.0120 0.9887 0.9919 0.9892 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0998 1.0748 1.0384 1.0614 0.9928 1.1369 1.1304 1.1334 1.1172 0.8673 1.8927 0.8657 1.2923 0.9591 1.4418 1.5145 0.9307 1.0117 0.9846 1.3047 0.9023 1.3357 1.3283 1.4508 1.3884 1.3766 0.9871 1.4495 1.4785 0.9590 1.3167 1.3454 0.9856 0.9767 0.9804 0.9787 0 16 1 18 2 19 3 22 4 23 5 25 6 25 7 25 8 21 8 26 9 15 10 12 10 15 10 29 11 13 11 24 12 13 12 27 12 28 13 16 14 15 14 18 14 19 16 20 17 20 17 24 17 25 18 23 19 22 20 30 21 22 21 23 24 31 26 32 26 33 26 34 -0.017092697 -1995.691511970477 -16.05916 15.18777 -0.87139 1.73938 -3.09052 -1.35114 -7.43882 7.27234 -0.16649 1.61636 4.10846