Orca 5.0.2 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 Cl O O N 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 2 3 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 5 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.7522,3.0899,1.8845;-2.0007,.5161,-1.3117;-.7968,2.0488,1.0392;-.1533,.1285,.0436;.8922,-.7664,-.3413;1.229,-1.8249,.5067;1.5351,-.5752,-1.5716;-1.5247,-.2385,-.2262;.5286,-2.0765,1.8142;2.2357,-2.6995,.1015;-3.4204,.6309,-1.4196;2.5368,-1.4672,-1.9357;.0898,1.2805,.7163;2.8856,-2.5233,-1.1066;1.1677,.5534,-2.4877;-.473,-3.225,1.7175;-4.1246,-.7163,-1.3917;-3.9916,1.595,-.391;1.5473,1.5247,1.0706;-2.1246,-.086,.6756;-1.5328,-1.3065,-.4564;1.2773,-2.3232,2.5701;.0201,-1.1792,2.1679;2.5113,-3.5239,.7483;-3.5673,1.0676,-2.4101;3.049,-1.3308,-2.88;3.6687,-3.208,-1.4053;1.8431,.5859,-3.3408;.1558,.4433,-2.876;1.2168,1.5241,-1.9917;-1.2559,-3.0157,.988;-.9547,-3.3981,2.6803;.0175,-4.153,1.4213;-3.6887,-1.4121,-2.1099;-4.0977,-1.1797,-.4034;-5.1736,-.5846,-1.6583;-3.9079,1.2172,.6292;-5.0519,1.7542,-.5899;-3.4982,2.5658,-.4414;2.1808,1.5223,.1852;1.9074,.7442,1.7414; 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 1175 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 152 Dim 908 ENuc 1669.8645204461 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 3.014e-06 Time for diagonalization 0.299 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.210 sec Total time needed 0.513 sec 17 8 8 7 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 1 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.7522,3.0899,1.8845;-2.0007,.5161,-1.3117;-.7968,2.0488,1.0392;-.1533,.1285,.0436;.8922,-.7664,-.3413;1.229,-1.8249,.5067;1.5351,-.5752,-1.5715;-1.5247,-.2385,-.2262;.5286,-2.0765,1.8142;2.2357,-2.6995,.1015;-3.4204,.6309,-1.4196;2.5368,-1.4672,-1.9357;.0898,1.2805,.7163;2.8856,-2.5233,-1.1066;1.1677,.5534,-2.4877;-.473,-3.225,1.7175;-4.1246,-.7163,-1.3917;-3.9916,1.595,-.391;1.5473,1.5247,1.0706;-2.1246,-.086,.6756;-1.5328,-1.3065,-.4564;1.2773,-2.3232,2.5701;.0201,-1.1792,2.1679;2.5113,-3.5239,.7483;-3.5673,1.0676,-2.4101;3.049,-1.3308,-2.88;3.6687,-3.208,-1.4053;1.8431,.5859,-3.3408;.1558,.4433,-2.876;1.2168,1.5241,-1.9917;-1.2559,-3.0157,.988;-.9547,-3.3981,2.6803;.0175,-4.153,1.4213;-3.6887,-1.4121,-2.1099;-4.0977,-1.1797,-.4034;-5.1736,-.5846,-1.6583;-3.9079,1.2172,.6292;-5.0519,1.7542,-.5899;-3.4982,2.5658,-.4414;2.1808,1.5223,.1852;1.9074,.7442,1.7414; 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 "WATER" 261.61899999999986 AuxInfo=1/0/N:16,17,18,15,9,14,12,10,19,8,11,7,6,13,5,1,4,3,2/E:(2,3)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,15.3,18.1/rA:41nClOO1NC3C3C3CCC3CC3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s5;s2s4;s6;s6;s2;s7;s3s4;s10s12;s7;s9;s11;s11;s1s13;s8;s8;s9;s9;s10;s11;s12;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s18;s18;s19;s19;/rC:1.7522,3.0899,1.8845;-2.0007,.5161,-1.3117;-.7968,2.0488,1.0392;-.1533,.1285,.0436;.8922,-.7664,-.3413;1.229,-1.8249,.5067;1.5351,-.5752,-1.5716;-1.5247,-.2385,-.2262;.5286,-2.0765,1.8142;2.2357,-2.6995,.1015;-3.4204,.6309,-1.4196;2.5368,-1.4672,-1.9357;.0898,1.2805,.7163;2.8856,-2.5233,-1.1066;1.1677,.5534,-2.4877;-.473,-3.225,1.7175;-4.1246,-.7163,-1.3917;-3.9916,1.595,-.391;1.5473,1.5247,1.0706;-2.1246,-.086,.6756;-1.5328,-1.3065,-.4564;1.2773,-2.3232,2.5701;.0201,-1.1792,2.1679;2.5113,-3.5239,.7483;-3.5673,1.0676,-2.4101;3.049,-1.3308,-2.88;3.6687,-3.208,-1.4053;1.8431,.5859,-3.3408;.1558,.4433,-2.876;1.2168,1.5241,-1.9917;-1.2559,-3.0157,.988;-.9547,-3.3981,2.6803;.0175,-4.153,1.4213;-3.6887,-1.4121,-2.1099;-4.0977,-1.1797,-.4034;-5.1736,-.5846,-1.6583;-3.9079,1.2172,.6292;-5.0519,1.7542,-.5899;-3.4982,2.5658,-.4414;2.1808,1.5223,.1852;1.9074,.7442,1.7414; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2414 GEPOL Volume 2103.3076 GEPOL Surface-area 1212.5271 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1250.35915679 1669.86452045 -2920.22367724 -5027.56922664 2107.34554939 -0.03749578 -2496.40831711 1246.04916032 2.00345893 75.999950314836 75.999950314836 151.999900629672 -99.068570056163 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2764.9740 -523.5133 -522.8890 -393.5597 -282.9792 -281.7769 -281.3852 -280.9450 -280.7711 -280.1217 -280.0590 -279.7183 -279.5865 -279.5807 -279.5141 -279.2891 -279.1435 -279.0848 -279.0298 -260.2423 -199.0806 -198.8372 -198.8370 -32.2911 -31.5576 -29.2310 -26.6766 -26.6009 -24.9030 -24.4254 -23.9267 -23.0452 -22.9710 -21.7927 -21.7431 -21.2747 -20.4044 -19.7695 -18.8830 -18.5026 -17.8935 -17.3149 -16.8915 -16.3935 -15.7864 -15.7439 -15.5591 -15.4175 -15.0118 -14.7931 -14.3551 -14.2004 -14.0696 -13.9200 -13.8970 -13.7324 -13.5899 -13.3344 -13.2604 -13.0410 -12.8152 -12.6612 -12.3346 -12.1912 -12.0958 -11.9907 -11.5948 -11.5513 -11.0871 -10.9391 -10.8483 -10.4656 -9.9206 -9.6481 -9.1815 -8.9479 1.5158 1.6859 2.3161 3.0070 3.2120 3.6190 3.6854 4.0087 4.0787 4.3631 4.6697 4.8314 4.9155 5.1150 5.1408 5.2248 5.3507 5.5758 5.6502 5.6665 5.9448 6.1428 6.2106 6.2610 6.3651 6.4776 6.5815 6.6910 6.8022 6.9060 7.0351 7.1647 7.3288 7.5332 7.6142 7.7333 7.8620 8.0491 8.2554 8.3852 8.4507 8.7423 8.9990 9.0528 9.0876 9.2122 9.2507 9.3982 9.5458 9.6381 9.9921 10.0039 10.1062 10.2556 10.4161 10.5766 10.7905 10.8264 10.9992 11.0763 11.2533 11.4353 11.4806 11.7229 11.9581 11.9914 12.0697 12.1808 12.2993 12.6121 12.6580 12.8128 12.9193 13.0168 13.2105 13.3290 13.4226 13.4723 13.6119 13.7383 13.8665 13.9913 14.0860 14.1588 14.2363 14.2871 14.4190 14.5691 14.6694 14.7678 14.8276 14.9758 15.0255 15.0988 15.2012 15.2724 15.3260 15.4344 15.5560 15.6333 15.8045 15.8752 15.9991 16.0533 16.2103 16.5875 16.6590 16.8554 16.8881 16.9897 17.2585 17.3489 17.5018 17.5598 17.8396 18.0170 18.0385 18.3475 18.4273 18.6621 18.9092 18.9616 19.2411 19.4811 19.6238 19.6994 19.9439 20.1071 20.5191 20.6320 20.8913 21.1337 21.3296 21.4902 21.6257 21.8984 21.9522 22.2117 22.2624 22.6554 22.7536 22.8332 22.9713 23.1083 23.1763 23.5755 23.8770 24.1761 24.2952 24.3531 24.5230 24.6722 24.8268 25.1108 25.2482 25.3667 25.7125 25.9255 26.1992 26.3207 26.5799 26.6797 26.8412 26.9331 27.0762 27.3876 27.5429 27.6938 27.8071 28.0176 28.1830 28.4046 28.5176 28.5959 28.8160 29.0735 29.2285 29.4908 29.6038 29.7256 29.8199 30.0005 30.1848 30.3658 30.4854 30.6358 30.7737 30.9626 31.1239 31.1535 31.2714 31.4005 31.7474 31.8084 32.0338 32.3093 32.3172 32.5896 32.8841 32.9554 33.0479 33.0613 33.2526 33.6631 33.7846 33.8080 34.0358 34.2725 34.4543 34.5999 34.7465 34.9932 35.1220 35.4902 35.6131 35.7249 35.8382 35.9604 36.2083 36.5261 36.7283 36.7948 36.9438 37.1861 37.3582 37.5603 37.6465 37.8738 38.0206 38.2101 38.3409 38.4398 38.7738 38.8312 39.0838 39.3827 39.5089 39.9492 39.9740 40.1826 40.3064 40.4447 40.7311 40.7768 41.1850 41.3210 41.4732 41.5834 41.8806 42.0088 42.0794 42.1603 42.4400 42.5405 42.7879 42.9104 43.0312 43.0964 43.2202 43.4257 43.5185 43.5702 43.6716 43.8559 44.0790 44.2038 44.3137 44.5432 44.6073 44.8033 45.0319 45.0656 45.2685 45.4823 45.7239 45.7923 46.0039 46.2859 46.4875 46.6274 46.7259 46.9689 47.1847 47.5229 47.8054 47.9537 48.2754 48.3784 48.5582 48.7288 49.0083 49.2197 49.3288 49.4320 49.6554 50.0364 50.3755 50.4861 50.5907 50.9163 51.0696 51.5215 51.8296 51.8422 52.2116 52.2831 52.7804 52.9478 53.5043 53.7736 54.0602 54.3223 54.4604 54.6250 55.0488 55.1317 55.4210 55.5808 55.6359 56.8916 56.9692 57.1539 57.7739 58.0343 58.2507 58.4159 58.6595 58.8977 59.1826 59.3796 59.6335 59.7664 59.8730 60.0261 60.1493 60.4770 60.7681 61.0924 61.3895 61.7068 61.9812 62.6698 62.7409 62.9212 63.1360 63.3003 63.4973 63.8123 63.9564 64.2096 64.4808 64.6531 64.8692 65.0075 65.3027 65.4173 65.7628 66.2847 66.4854 66.9381 67.4519 67.9243 68.1620 68.3651 68.8164 69.6266 69.7689 70.0435 70.1332 70.4559 70.7836 70.9213 71.4020 71.7467 71.8439 72.1277 72.3532 72.4805 72.5321 73.0238 73.1602 73.3106 73.9047 74.1679 74.4856 74.6314 75.1489 75.3481 75.4862 75.6312 76.0126 76.2796 76.6073 76.7034 76.9274 77.0641 77.1852 77.3947 77.4898 77.9780 78.2075 78.5741 78.7981 79.1157 79.2148 79.2700 79.3785 79.4842 79.5651 79.7978 80.0115 80.0859 80.5486 80.6352 80.7814 81.0099 81.2144 81.2548 81.3537 81.5830 81.7834 82.0528 82.1636 82.2276 82.5747 82.7324 82.8505 83.1342 83.2297 83.5261 83.7076 83.8230 83.9763 84.2746 84.3693 84.6355 84.7714 84.9857 85.1698 85.2069 85.3470 85.5312 85.6821 85.8972 85.9358 86.0791 86.1813 86.3542 86.6205 86.7624 86.8493 87.0774 87.1021 87.3547 87.4944 87.6551 87.8158 87.9889 88.0267 88.1178 88.2761 88.4144 88.5701 88.9312 89.0065 89.1051 89.2498 89.6210 89.9029 89.9427 90.1222 90.3765 90.5160 90.5900 91.0715 91.2717 91.5060 91.5536 91.6235 91.8198 91.8905 92.2284 92.3230 92.4621 92.5927 92.6596 93.0160 93.1541 93.4293 93.6620 93.8078 94.0524 94.4291 94.5920 94.7234 94.8753 95.0910 95.2831 95.3215 95.6164 95.7565 95.9913 96.1675 96.4593 96.6227 96.6881 96.7408 96.8906 97.3579 97.3924 97.5642 97.7145 97.8959 98.1204 98.2399 98.4560 98.6829 98.7552 98.8327 99.2001 99.2366 99.3922 99.6178 99.7385 99.7588 100.0288 100.1967 100.3874 100.4920 100.9212 101.1517 101.2814 101.4484 101.5898 101.8839 102.0478 102.4366 102.6961 102.7302 102.8423 102.9870 103.2942 103.4406 103.7690 103.8880 104.0443 104.4713 104.4936 104.7856 104.9081 105.3066 105.4020 105.5873 105.8051 106.0338 106.1193 106.2609 106.4606 106.8129 106.9686 107.0477 107.3024 107.6257 107.8004 107.9617 108.1036 108.3552 108.5714 108.8537 108.9521 109.1542 109.4056 109.4662 109.8403 109.9213 110.1077 110.1838 110.4998 110.5925 110.8747 111.1692 111.3309 111.6797 111.7000 111.8478 112.1063 112.2033 112.4877 112.7495 112.8644 112.9830 113.2925 113.3200 113.5744 113.6213 113.8933 113.9837 114.0986 114.2344 114.4231 114.5004 114.6469 114.7622 115.0041 115.4068 115.4841 115.6822 115.8065 116.0934 116.2749 116.3133 116.5798 116.7676 116.9678 117.0329 117.2103 117.4157 117.5177 117.7498 117.9203 118.1571 118.1849 118.3466 118.7750 119.0441 119.2579 119.3699 119.4665 119.6174 119.9811 120.0737 120.2164 120.6075 120.7192 120.8299 121.0013 121.1596 121.4513 121.6036 121.9775 122.1501 122.4619 123.1524 123.3170 123.5351 123.9298 124.0434 124.3242 124.6982 124.8189 124.8954 125.2693 125.8600 126.0551 126.3213 126.5558 126.7281 127.3014 127.5721 127.9599 128.0933 128.3028 128.6285 128.7757 128.8988 129.1432 129.4381 129.6704 130.2546 130.4798 130.7404 130.9700 131.1769 131.2968 131.7633 131.9383 132.3977 132.4329 132.8221 132.8995 132.9805 133.1937 133.3526 133.5666 133.8905 134.1323 134.4304 134.9604 135.2938 135.5620 135.8190 135.9724 136.4601 136.5409 136.9513 137.1257 137.3263 137.4094 138.0157 138.3100 138.5935 138.9380 139.4054 139.8776 140.2353 140.4464 141.2150 141.4034 141.6905 141.9002 142.1519 142.3018 142.5595 143.2672 143.4667 143.6629 144.2142 144.5471 145.2568 145.4451 145.7828 146.0311 146.0519 146.3873 146.6062 146.7432 147.1610 147.2261 147.4423 147.7870 148.1960 148.4502 148.7753 148.8984 149.0729 149.2427 149.5284 149.6535 149.7955 149.9755 150.2998 150.3631 150.5320 150.7483 150.9356 151.0660 151.6233 151.6365 152.1669 152.3834 152.6035 152.7030 153.1584 153.2146 153.4265 153.5884 154.0882 154.4007 154.5911 154.8578 155.2780 155.9735 156.1336 156.7525 157.0680 157.1464 157.5233 157.8288 158.0556 158.3922 158.4987 158.5747 158.9725 159.2594 159.4179 159.5493 160.0280 160.5919 161.0054 162.7944 164.1970 165.0933 166.2625 166.8709 167.6093 168.9984 169.5722 170.4377 172.1467 175.0573 176.0554 177.3806 177.6037 178.8035 180.9991 183.1345 186.9956 188.7799 188.9747 190.7476 196.2754 196.3905 196.8196 203.3314 207.3300 222.1307 222.9357 225.2417 225.8299 227.8687 295.9910 296.3976 311.4891 621.6955 631.8885 632.0814 633.4403 634.1844 636.2121 636.8228 641.7707 642.7735 644.7080 646.6124 646.9797 648.8340 650.2385 657.7656 697.8582 906.9795 1199.1811 1212.9502 -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 Cl O O N 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 -0.154759 -0.395498 -0.507898 -0.017524 0.105658 -0.155826 -0.190208 0.082950 -0.144933 -0.064066 0.198956 -0.052760 0.309609 -0.196210 -0.277705 -0.269497 -0.304277 -0.301328 -0.072124 0.133931 0.131694 0.092959 0.081762 0.144493 0.069484 0.142293 0.158878 0.101748 0.105310 0.103695 0.087132 0.096346 0.087336 0.098979 0.091106 0.101148 0.086599 0.100105 0.089323 0.151847 0.151271 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 Cl O O N 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 17.1548 8.3955 8.5079 7.0175 5.8943 6.1558 6.1902 5.9171 6.1449 6.0641 5.8010 6.0528 5.6904 6.1962 6.2777 6.2695 6.3043 6.3013 6.0721 0.8661 0.8683 0.9070 0.9182 0.8555 0.9305 0.8577 0.8411 0.8983 0.8947 0.8963 0.9129 0.9037 0.9127 0.9010 0.9089 0.8989 0.9134 0.8999 0.9107 0.8482 0.8487 17.0000 8.0000 8.0000 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 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 -0.1548 -0.3955 -0.5079 -0.0175 0.1057 -0.1558 -0.1902 0.0829 -0.1449 -0.0641 0.1990 -0.0528 0.3096 -0.1962 -0.2777 -0.2695 -0.3043 -0.3013 -0.0721 0.1339 0.1317 0.0930 0.0818 0.1445 0.0695 0.1423 0.1589 0.1017 0.1053 0.1037 0.0871 0.0963 0.0873 0.0990 0.0911 0.1011 0.0866 0.1001 0.0893 0.1518 0.1513 1.1226 1.9086 1.9947 2.9784 3.5583 3.8315 3.8901 3.9212 3.8824 3.7867 3.8862 3.7772 4.1165 3.9611 3.9512 3.9157 3.9198 3.9242 4.0078 0.9735 0.9845 1.0005 1.0141 0.9968 0.9912 0.9995 0.9902 1.0050 1.0139 0.9934 1.0036 1.0041 1.0033 1.0066 0.9985 1.0063 1.0051 1.0080 1.0142 1.0011 1.0024 1.1226 1.9086 1.9947 2.9784 3.5583 3.8315 3.8901 3.9212 3.8824 3.7867 3.8862 3.7772 4.1165 3.9611 3.9512 3.9157 3.9198 3.9242 4.0078 0.9735 0.9845 1.0005 1.0141 0.9968 0.9912 0.9995 0.9902 1.0050 1.0139 0.9934 1.0036 1.0041 1.0033 1.0066 0.9985 1.0063 1.0051 1.0080 1.0142 1.0011 1.0024 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0553 0.9320 0.9475 1.8741 0.8931 0.8952 1.2249 1.3432 1.3550 0.1067 0.9416 1.3734 1.3993 0.9724 0.9688 0.9778 0.9220 0.9903 1.0265 1.4341 0.9811 0.9516 0.9484 0.9847 1.4014 0.9826 0.9707 0.9867 0.9898 0.9912 0.9887 0.9892 0.9968 0.9966 0.9953 0.9805 0.9873 0.9828 0.9863 0.9975 0.9719 0.9648 0 18 1 7 1 10 2 12 3 4 3 7 3 12 4 5 4 6 5 6 5 8 5 9 6 11 6 14 7 19 7 20 8 15 8 21 8 22 9 13 9 23 10 16 10 17 10 24 11 13 11 25 12 18 13 26 14 27 14 28 14 29 15 30 15 31 15 32 16 33 16 34 16 35 17 36 17 37 17 38 18 39 18 40 -0.022302145 -1250.381458939183 -19.12796 19.40512 0.27715 -19.15757 16.35481 -2.80276 -8.65802 7.99193 -0.66610 2.89413 7.35629