Orca 4.2.1 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 35 36 37 38 39 40 41 42 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0655,2.9106,-.7956;-2.4892,-.8332,1.69;-1.3002,-2.5141,-.338;-.2868,-2.466,-1.2055;.1479,-3.9447,.4168;-2.4069,-.381,.3522;-3.649,.5151,.0089;-1.0838,.3819,.0874;-2.4647,-1.67,-.4807;-3.7832,1.639,1.0446;-3.5158,1.15,-1.379;-4.9475,-.3001,.0462;.0811,.0602,1.0319;1.3338,.7658,.5914;-1.0278,-3.3983,.624;2.3688,.0739,-.0293;1.4804,2.1401,.7707;.5576,-3.3395,-.7151;3.5193,.7213,-.4567;2.6186,2.8074,.3464;3.633,2.0879,-.2663;-1.2568,1.4584,.1504;-.7672,.2041,-.9428;-3.3291,-2.2649,-.1887;-2.5628,-1.4477,-1.5409;-2.8771,2.2385,1.1529;-4.0609,1.2665,2.0326;-4.5758,2.3252,.7411;-2.691,1.8608,-1.4403;-4.4273,1.7002,-1.6213;-3.3752,.4125,-2.1712;-5.0412,-.8843,.963;-5.8076,.371,.0022;-5.043,-.9814,-.8009;.2753,-1.01,1.0904;-.1639,.3808,2.0474;-2.3813,-.0884,2.2903;-1.7045,-3.6126,1.4355;2.2855,-.9952,-.1795;.6959,2.7082,1.257;1.5004,-3.5516,-1.1955;4.3143,.1614,-.9305;2.7127,3.8744,.4973; 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 Number of auxiliary basis functions 1273 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 970 ENuc 1845.8581481778 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 7.144e-06 Time for diagonalization 0.638 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.312 sec Total time needed 0.953 sec 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0655,2.9106,-.7956;-2.4892,-.8332,1.69;-1.3002,-2.5141,-.338;-.2868,-2.466,-1.2055;.1479,-3.9447,.4168;-2.4069,-.381,.3522;-3.649,.5151,.0089;-1.0838,.3819,.0874;-2.4647,-1.67,-.4807;-3.7832,1.639,1.0446;-3.5158,1.15,-1.379;-4.9475,-.3001,.0462;.0811,.0602,1.0319;1.3338,.7658,.5914;-1.0278,-3.3983,.624;2.3688,.0739,-.0293;1.4804,2.1401,.7707;.5576,-3.3395,-.7151;3.5193,.7213,-.4567;2.6186,2.8074,.3464;3.633,2.0879,-.2663;-1.2568,1.4584,.1504;-.7672,.2041,-.9428;-3.3291,-2.2649,-.1887;-2.5628,-1.4477,-1.5409;-2.8771,2.2385,1.1529;-4.0609,1.2665,2.0326;-4.5758,2.3252,.7411;-2.691,1.8608,-1.4403;-4.4273,1.7002,-1.6213;-3.3752,.4125,-2.1712;-5.0412,-.8843,.963;-5.8076,.371,.0022;-5.043,-.9814,-.8009;.2753,-1.01,1.0904;-.1639,.3808,2.0474;-2.3813,-.0884,2.2903;-1.7045,-3.6126,1.4355;2.2855,-.9952,-.1795;.6959,2.7082,1.257;1.5004,-3.5516,-1.1955;4.3143,.1614,-.9305;2.7127,3.8744,.4973; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "1-OCTANOL" 285.6436999999998 AuxInfo=1/0/N:10,11,12,16,17,19,20,13,8,9,18,15,14,21,7,6,1,5,4,3,2/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,11.3,12.3,13.3,14.3,18.2,19.2/rA:43nClONN2N2CCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s2;s6;s6;s3s6;s7;s7;s7;s8;s13;s3s5;s14;s14;s4s5;s16;s17;s1s19s20;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s2;s15;s16;s17;s18;s19;s20;/rC:5.0655,2.9106,-.7956;-2.4892,-.8332,1.69;-1.3002,-2.5141,-.338;-.2868,-2.466,-1.2055;.1479,-3.9447,.4168;-2.4069,-.381,.3522;-3.649,.5151,.0089;-1.0838,.3819,.0874;-2.4647,-1.67,-.4807;-3.7832,1.639,1.0446;-3.5158,1.15,-1.379;-4.9475,-.3001,.0462;.0811,.0602,1.0319;1.3338,.7658,.5914;-1.0278,-3.3983,.624;2.3688,.0739,-.0293;1.4804,2.1401,.7707;.5576,-3.3395,-.7151;3.5193,.7213,-.4567;2.6186,2.8074,.3464;3.633,2.0879,-.2663;-1.2568,1.4584,.1504;-.7672,.2041,-.9428;-3.3291,-2.2649,-.1887;-2.5628,-1.4477,-1.5409;-2.8771,2.2385,1.1529;-4.0609,1.2665,2.0326;-4.5758,2.3252,.7411;-2.691,1.8608,-1.4403;-4.4273,1.7002,-1.6213;-3.3752,.4125,-2.1712;-5.0412,-.8843,.963;-5.8076,.371,.0022;-5.043,-.9814,-.8009;.2753,-1.01,1.0904;-.1639,.3808,2.0474;-2.3813,-.0884,2.2903;-1.7045,-3.6126,1.4355;2.2855,-.9952,-.1795;.6959,2.7082,1.257;1.5004,-3.5516,-1.1955;4.3143,.1614,-.9305;2.7127,3.8744,.4973; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O N C H 2.3800 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! ( 0.6s) GEPOL surface points 1742 GEPOL Volume 2390.0758 GEPOL Surface-area 1163.9315 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 1.0s -1322.73894930 1845.85814818 -3168.59709748 -5473.34308910 2304.74599162 -0.02646863 -2640.90776785 1318.16881854 2.00346703 81.999670979841 81.999670979841 163.999341959682 -106.458490594129 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.2449 -523.4642 -394.8655 -393.1574 -392.2903 -281.4413 -281.3685 -281.3555 -280.8434 -280.7307 -280.0443 -280.0257 -279.9457 -279.9291 -279.8163 -279.7897 -279.5994 -279.5079 -279.1496 -279.1228 -279.0710 -260.5458 -199.3778 -199.1512 -199.1449 -33.0547 -31.3808 -28.0391 -27.6001 -26.3122 -26.2189 -25.6415 -24.5632 -23.7637 -23.5705 -22.6703 -21.7039 -21.6570 -21.0545 -20.2413 -19.8833 -19.6927 -19.0493 -18.7268 -18.0752 -17.4807 -16.7417 -16.5790 -16.2088 -15.8290 -15.6328 -15.3487 -15.1988 -14.8186 -14.4472 -14.3451 -14.3207 -14.1623 -13.9311 -13.9045 -13.6781 -13.5657 -13.0298 -12.8473 -12.7310 -12.6751 -12.4112 -12.3033 -11.9522 -11.8788 -11.8249 -11.5770 -11.5249 -11.3951 -11.1538 -11.1032 -10.5390 -10.4707 -10.0648 -9.6802 -9.5429 -8.7940 1.4789 1.5783 2.2452 2.9046 3.1192 3.3369 3.7708 3.9709 4.1517 4.2181 4.4046 4.5569 4.6644 4.7367 4.8372 5.1088 5.1732 5.2991 5.3433 5.5312 5.5700 5.8360 5.9401 6.0205 6.1144 6.2669 6.3753 6.4899 6.6556 6.7993 6.8620 6.9429 7.0057 7.3097 7.4402 7.5243 7.5866 7.7141 7.9607 8.0746 8.1487 8.2450 8.4153 8.4939 8.6288 8.7390 8.8715 9.0441 9.1829 9.3457 9.3600 9.4252 9.8467 9.9984 10.1303 10.2970 10.4581 10.4915 10.6061 10.6222 10.7889 10.9673 11.0585 11.1727 11.3909 11.5065 11.5962 11.6721 11.9256 12.0267 12.0306 12.0731 12.2171 12.3105 12.4570 12.5094 12.6344 12.8586 12.9234 13.0350 13.0964 13.2647 13.3326 13.4875 13.5611 13.6227 13.8728 13.9240 14.0328 14.1590 14.2573 14.3322 14.3838 14.5019 14.6147 14.6627 14.8068 14.9582 15.0021 15.0227 15.0688 15.2478 15.2902 15.4097 15.5753 15.7493 15.9152 16.0010 16.0989 16.2304 16.3537 16.4508 16.5335 16.5940 16.7690 16.8829 17.1508 17.4174 17.5017 17.5417 17.6501 17.8009 17.9974 18.2908 18.4135 18.4322 18.6080 18.6429 18.9118 19.0266 19.1853 19.3872 19.5054 19.9134 20.0188 20.1749 20.2273 20.3200 20.5151 20.7458 20.8618 20.9893 21.0523 21.3818 21.6407 21.8157 21.9486 22.0626 22.2362 22.4240 22.5193 22.6519 22.8763 23.1416 23.2075 23.3905 23.6997 23.7867 23.8267 23.9666 24.0389 24.3027 24.5588 24.6138 24.8510 25.0230 25.0676 25.2200 25.5290 25.9083 25.9994 26.1370 26.2881 26.4550 26.6829 26.7929 27.0715 27.3046 27.5384 27.6044 27.8476 28.2315 28.4011 28.4288 28.6125 28.7751 28.8956 28.9364 29.2394 29.2589 29.3527 29.5885 29.7208 29.9332 30.0142 30.0989 30.2053 30.3222 30.6477 30.7571 31.0788 31.1646 31.3964 31.7118 31.7632 31.9382 31.9757 32.2558 32.5255 32.7438 32.9230 32.9617 33.2939 33.5322 33.6594 33.8565 33.9514 33.9934 34.2130 34.2662 34.5630 34.7411 34.9077 34.9964 35.2035 35.2698 35.5064 35.7343 35.7669 35.8675 36.2255 36.4015 36.6330 36.8544 37.0308 37.1384 37.1959 37.4532 37.5824 37.6384 37.7639 38.0244 38.0806 38.1490 38.3754 38.4865 38.6830 38.8139 39.0725 39.1646 39.4707 39.6088 39.7582 39.8554 39.8925 40.1998 40.2662 40.4329 40.7481 40.9012 41.1075 41.2899 41.4168 41.6031 41.7687 41.9464 42.0027 42.1077 42.3141 42.6824 42.7026 42.8475 43.1317 43.1954 43.3325 43.4326 43.6092 43.7155 43.8260 43.9428 44.0885 44.3144 44.4987 44.6595 44.7948 44.9511 45.0201 45.1241 45.3138 45.3871 45.4598 45.9688 46.0384 46.1620 46.4223 46.6081 46.7139 46.8820 47.0019 47.4383 47.5371 47.7115 47.8529 48.0889 48.2367 48.4593 48.5437 48.7743 48.9647 49.0820 49.2613 49.3806 49.4773 49.6827 49.8012 49.8926 50.1113 50.3010 50.4646 50.9901 51.0256 51.2821 51.4072 51.5938 51.6466 51.7767 52.1486 52.2827 52.4368 52.8376 52.9093 53.1724 53.4528 53.6715 53.9435 54.3205 54.5366 54.8899 55.2899 55.4010 55.6046 56.0890 56.2735 56.6128 56.6531 57.0288 57.3283 57.6316 57.7836 58.1233 58.1553 58.4361 58.4992 58.9759 59.2106 59.2881 59.5669 59.6278 59.8479 59.9823 60.0898 60.3082 60.9590 60.9914 61.2743 61.4468 62.0269 62.1949 62.6208 62.8040 62.9507 63.0101 63.5604 63.8433 63.9514 64.3993 64.5031 64.7757 65.2098 65.3470 65.3940 65.6979 66.0139 66.0504 66.1686 66.5752 66.6759 67.2378 67.3350 67.8840 68.3246 68.5607 68.6869 68.9693 69.4033 69.7150 69.8464 70.1541 70.6670 71.0140 71.1919 71.6242 72.0756 72.4206 72.7882 72.9542 73.2192 73.3682 73.7170 74.2869 74.3862 74.5629 74.6957 75.0400 75.3717 75.7602 75.9277 76.1665 76.3822 76.6486 76.7051 77.1901 77.3022 77.4048 77.6596 77.7815 77.9998 78.2436 78.3365 78.4474 78.7157 79.0425 79.0570 79.4614 79.5420 79.6582 79.7669 79.8863 80.1208 80.2186 80.3623 80.4907 80.6334 80.9390 81.2394 81.4824 81.5594 81.7127 81.8116 81.8635 82.1069 82.2530 82.3747 82.5094 82.6177 82.7274 83.0685 83.1055 83.1458 83.2971 83.5018 83.7736 84.0090 84.0889 84.1814 84.6331 84.7117 84.9461 85.0685 85.2881 85.4230 85.6016 85.6669 85.7425 85.8092 86.2611 86.3446 86.4859 86.5318 86.6979 86.9805 87.0111 87.4046 87.5922 87.6777 87.8869 88.2516 88.2910 88.4918 88.5561 88.6439 88.9626 89.0590 89.1593 89.4310 89.5500 89.6454 89.7513 89.7947 90.1942 90.3521 90.4301 90.5070 90.6388 90.8105 91.0298 91.0908 91.4704 91.4807 91.6460 91.7896 92.0607 92.2310 92.5309 92.5733 92.8563 92.9238 93.0459 93.2116 93.2890 93.5032 93.6041 93.8184 93.9035 94.0694 94.1914 94.2299 94.4589 94.6097 94.7557 94.8599 95.0365 95.0969 95.3629 95.6170 95.8586 96.0305 96.2492 96.4092 96.6852 96.8623 96.9345 97.2775 97.4301 97.5274 97.8118 97.8681 98.0352 98.2489 98.5701 98.6756 98.7313 99.0796 99.1281 99.3515 99.4290 99.5999 99.7195 99.9842 100.0495 100.2384 100.6240 100.8453 100.9273 101.0792 101.1400 101.5199 101.7352 101.9082 102.2974 102.4528 102.5974 102.6246 102.8787 103.0551 103.1782 103.3672 103.5910 103.6224 103.7260 103.9766 104.1251 104.2878 104.5490 104.7010 105.0368 105.0977 105.2929 105.5860 105.6575 105.8429 106.0606 106.1574 106.2287 106.4375 106.6544 106.7945 106.9950 107.3202 107.3376 107.4101 107.6637 107.7349 107.9155 108.1869 108.4135 108.6569 108.8755 109.0479 109.2711 109.3296 109.4724 109.7370 109.9346 110.1395 110.2315 110.2807 110.4603 110.7831 110.9405 111.0158 111.4109 111.6891 111.8777 111.9279 112.1204 112.3099 112.5582 112.9373 113.0643 113.3904 113.5378 113.7922 113.9989 114.2331 114.4058 114.6020 114.6830 114.7899 115.0829 115.1260 115.2745 115.4400 115.7730 115.9233 116.0330 116.2154 116.5293 116.6189 116.8774 117.0235 117.1407 117.3598 117.4668 117.6539 117.7510 117.8637 118.0808 118.1797 118.2634 118.4242 118.6827 118.8766 119.1121 119.1504 119.5467 119.6181 119.8015 119.8925 120.1685 120.2360 120.3069 120.7241 120.8747 121.0559 121.1670 121.5384 121.6251 121.8594 122.3614 122.4210 122.5160 122.6595 122.9806 123.4567 123.5649 123.6207 123.9080 124.3660 124.9468 125.1059 125.5460 125.5964 125.9837 126.1369 126.3090 126.4566 126.5642 127.0424 127.2660 127.6690 128.1615 128.3049 128.6834 128.7801 128.9528 129.2216 129.4297 129.7828 129.9454 130.1452 130.2161 130.5279 130.6814 130.9137 131.2811 131.5707 131.7261 131.8643 131.9717 132.1065 132.2541 132.6606 132.7431 132.9160 133.0466 133.5726 133.6434 133.7878 133.8415 134.2275 134.4319 134.5398 134.6462 134.7481 135.0784 135.2413 135.5286 135.6666 135.9712 136.2577 136.4265 136.4786 136.7427 136.9795 137.5478 137.8095 137.9857 138.1337 138.5383 138.7238 139.2411 139.3557 139.5857 139.7115 139.8924 140.3395 140.5926 140.7888 140.8922 141.2853 141.5850 141.7533 141.9361 142.1743 142.2819 142.5609 143.2956 143.4407 143.8275 144.1838 144.5555 145.0034 145.1167 145.9554 146.0467 146.1726 146.4308 146.5236 146.7238 146.8504 147.0334 147.1216 147.5237 147.8478 147.9461 148.3914 148.4495 148.7629 149.2536 149.5058 149.6959 150.1083 150.2966 150.3183 150.5076 150.6825 150.9137 151.1139 151.3761 151.5400 152.0128 152.3612 152.4945 152.7912 153.2157 153.3942 153.7020 153.8934 154.1524 154.5931 154.6418 155.0183 155.2528 155.4802 155.8129 156.1656 156.5697 156.7153 157.0665 157.4639 157.6009 158.0840 158.5769 158.7443 158.9673 159.3457 159.4556 159.6199 160.0681 160.2082 160.5745 160.9314 161.0080 161.6345 162.0209 162.1713 162.7040 162.9295 163.1210 164.8646 166.3890 167.9914 169.5949 171.1210 171.4722 172.7526 176.5350 178.9724 180.9096 183.6576 186.8325 187.4127 189.1516 193.0492 197.0590 197.4259 205.4545 210.0000 221.6215 222.9842 223.4805 227.2941 229.5303 294.8775 297.4078 312.5138 616.4017 626.5377 627.4515 628.3336 634.2978 635.1848 637.1652 640.5031 641.7489 643.2224 644.6454 647.5092 648.0904 649.5550 653.2094 656.0228 711.9718 879.4884 884.8201 902.9539 1213.4657 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 42 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.106322 -0.418103 0.118920 -0.341785 -0.406020 0.490522 0.184198 -0.370122 -0.208635 -0.367495 -0.345738 -0.363251 -0.047120 0.005029 0.059338 -0.194250 -0.221101 0.034369 -0.162856 -0.154594 0.099157 0.111183 0.114683 0.138378 0.128338 0.112381 0.096603 0.097944 0.097083 0.100282 0.100828 0.100388 0.099334 0.096149 0.093244 0.100691 0.210196 0.164910 0.164289 0.140779 0.166892 0.139358 0.141927 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 Cl O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 17.1063 8.4181 6.8811 7.3418 7.4060 5.5095 5.8158 6.3701 6.2086 6.3675 6.3457 6.3633 6.0471 5.9950 5.9407 6.1943 6.2211 5.9656 6.1629 6.1546 5.9008 0.8888 0.8853 0.8616 0.8717 0.8876 0.9034 0.9021 0.9029 0.8997 0.8992 0.8996 0.9007 0.9039 0.9068 0.8993 0.7898 0.8351 0.8357 0.8592 0.8331 0.8606 0.8581 17.0000 8.0000 7.0000 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 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1063 -0.4181 0.1189 -0.3418 -0.4060 0.4905 0.1842 -0.3701 -0.2086 -0.3675 -0.3457 -0.3633 -0.0471 0.0050 0.0593 -0.1943 -0.2211 0.0344 -0.1629 -0.1546 0.0992 0.1112 0.1147 0.1384 0.1283 0.1124 0.0966 0.0979 0.0971 0.1003 0.1008 0.1004 0.0993 0.0961 0.0932 0.1007 0.2102 0.1649 0.1643 0.1408 0.1669 0.1394 0.1419 1.1988 2.0132 3.3603 2.8561 3.0226 3.5443 3.8267 3.9195 3.8874 3.9253 3.9389 3.9089 3.7336 3.6220 4.0585 3.9522 4.0046 4.0501 4.0324 3.9932 3.8137 1.0084 1.0185 0.9950 1.0172 0.9992 1.0087 1.0053 1.0019 1.0039 1.0059 1.0221 1.0048 0.9962 1.0134 1.0208 1.0267 1.0077 0.9884 1.0030 0.9943 1.0095 1.0062 1.1988 2.0132 3.3603 2.8561 3.0226 3.5443 3.8267 3.9195 3.8874 3.9253 3.9389 3.9089 3.7336 3.6220 4.0585 3.9522 4.0046 4.0501 4.0324 3.9932 3.8137 1.0084 1.0185 0.9950 1.0172 0.9992 1.0087 1.0053 1.0019 1.0039 1.0059 1.0221 1.0048 0.9962 1.0134 1.0208 1.0267 1.0077 0.9884 1.0030 0.9943 1.0095 1.0062 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9873 0.8710 0.9918 1.0581 0.8736 1.3508 1.6247 1.5774 1.3790 0.9697 0.8797 0.8397 0.9027 0.9313 0.9160 0.8556 1.0423 1.0115 1.0132 1.0063 0.9902 0.9932 0.9910 0.9858 0.9922 0.9913 0.9989 0.9963 0.9877 0.8281 1.0308 1.0077 1.3419 1.3601 0.9599 1.4697 0.9630 1.4789 0.9841 0.9643 1.3828 0.9825 1.3665 0.9804 0 20 1 5 1 36 2 3 2 8 2 14 3 17 4 14 4 17 5 6 5 7 5 8 6 9 6 10 6 11 7 12 7 21 7 22 8 23 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 31 11 32 11 33 12 13 12 34 12 35 13 15 13 16 14 37 15 18 15 38 16 19 16 39 17 40 18 20 18 41 19 20 19 42 -0.024314771 -1322.763264073926 -42.35003 39.88351 -2.46653 -0.60498 1.67443 1.06945 3.27881 -2.84331 0.43551 2.72344 6.92244