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:1.7432,1.3343,2.48;-2.4204,-.3622,-1.1137;-1.3391,1.9693,1.3357;-.5161,.1729,.2228;.602,-.5377,-.3135;1.1632,-1.5745,.4466;1.0761,-.2198,-1.5906;-1.8115,-.487,.137;.6244,-1.9423,1.8069;2.2204,-2.2913,-.1065;-3.0371,.8916,-1.4211;2.1431,-.9561,-2.0984;-.3936,1.3678,.8491;2.7067,-1.9868,-1.3675;.4817,.8684,-2.4351;1.6775,-2.391,2.811;-3.3948,.8401,-2.893;-4.2662,1.1513,-.5653;1.001,1.9537,.9712;-2.4391,-.1307,.9543;-1.6529,-1.5546,.2848;.0762,-1.1018,2.2312;-.1147,-2.7407,1.6847;2.6732,-3.0998,.4521;-2.3169,1.7044,-1.2699;2.5298,-.7156,-3.0812;3.5313,-2.5542,-1.7791;.0103,1.6611,-1.8579;1.2483,1.3258,-3.0594;-.2772,.4645,-3.1074;1.218,-2.5398,3.7882;2.4635,-1.6437,2.9233;2.1483,-3.3334,2.5327;-3.8459,1.7835,-3.1997;-2.5151,.6758,-3.5164;-4.1139,.0445,-3.0979;-4.0354,1.2357,.4966;-5.0081,.361,-.6934;-4.7252,2.0937,-.8652;.9214,3.0337,1.0629;1.6694,1.713,.1504; 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 1706.7856591427 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 2.927e-06 Time for diagonalization 0.391 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.524 sec Total time needed 1.009 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:1.7432,1.3343,2.48;-2.4204,-.3622,-1.1137;-1.3391,1.9693,1.3357;-.5161,.1729,.2228;.602,-.5377,-.3135;1.1632,-1.5745,.4466;1.0761,-.2198,-1.5906;-1.8115,-.487,.137;.6244,-1.9423,1.8069;2.2204,-2.2913,-.1065;-3.0371,.8916,-1.4211;2.1431,-.9561,-2.0984;-.3936,1.3678,.8491;2.7067,-1.9868,-1.3675;.4817,.8684,-2.4351;1.6775,-2.391,2.811;-3.3948,.8401,-2.893;-4.2662,1.1513,-.5653;1.001,1.9537,.9712;-2.4391,-.1307,.9543;-1.6529,-1.5546,.2848;.0762,-1.1018,2.2312;-.1147,-2.7407,1.6847;2.6732,-3.0998,.4521;-2.3169,1.7044,-1.2699;2.5298,-.7156,-3.0812;3.5313,-2.5542,-1.7791;.0103,1.6611,-1.8579;1.2483,1.3258,-3.0594;-.2772,.4645,-3.1074;1.218,-2.5398,3.7882;2.4635,-1.6437,2.9233;2.1483,-3.3334,2.5327;-3.8459,1.7835,-3.1997;-2.5151,.6758,-3.5164;-4.1139,.0445,-3.0979;-4.0354,1.2357,.4966;-5.0081,.361,-.6934;-4.7252,2.0937,-.8652;.9214,3.0337,1.0629;1.6694,1.713,.1504; 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:1.7432,1.3343,2.48;-2.4204,-.3622,-1.1137;-1.3391,1.9693,1.3357;-.5161,.1729,.2228;.602,-.5377,-.3135;1.1632,-1.5745,.4466;1.0761,-.2198,-1.5906;-1.8115,-.487,.137;.6244,-1.9423,1.8069;2.2204,-2.2913,-.1065;-3.0371,.8916,-1.4211;2.1431,-.9561,-2.0984;-.3936,1.3678,.8491;2.7067,-1.9868,-1.3675;.4817,.8684,-2.4351;1.6775,-2.391,2.811;-3.3948,.8401,-2.893;-4.2662,1.1513,-.5653;1.001,1.9537,.9712;-2.4391,-.1307,.9543;-1.6529,-1.5546,.2848;.0762,-1.1018,2.2312;-.1147,-2.7407,1.6847;2.6732,-3.0998,.4521;-2.3169,1.7044,-1.2699;2.5298,-.7156,-3.0812;3.5313,-2.5542,-1.7791;.0103,1.6611,-1.8579;1.2483,1.3258,-3.0594;-.2772,.4645,-3.1074;1.218,-2.5398,3.7882;2.4635,-1.6437,2.9233;2.1483,-3.3334,2.5327;-3.8459,1.7835,-3.1997;-2.5151,.6758,-3.5164;-4.1139,.0445,-3.0979;-4.0354,1.2357,.4966;-5.0081,.361,-.6934;-4.7252,2.0937,-.8652;.9214,3.0337,1.0629;1.6694,1.713,.1504; 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 2367 GEPOL Volume 2077.9161 GEPOL Surface-area 1151.7573 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1250.35945967 1706.78565914 -2957.14511882 -5101.31968517 2144.17456635 -0.02976038 -2496.39816172 1246.03870205 2.00346760 75.999948572458 75.999948572458 151.999897144916 -99.068641135626 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 -2765.1580 -523.6512 -522.9316 -393.6397 -283.0616 -281.7821 -281.3934 -280.9368 -280.7842 -280.1315 -280.0887 -279.6962 -279.5610 -279.5552 -279.5079 -279.3073 -279.0905 -279.0667 -279.0457 -260.4207 -199.2621 -199.0169 -199.0119 -32.2710 -31.6683 -29.2334 -26.7101 -26.6424 -24.8992 -24.5616 -23.9146 -23.0048 -22.8880 -21.8040 -21.7538 -21.3237 -20.4337 -19.8675 -18.9671 -18.3661 -17.9931 -17.1262 -16.9893 -16.7043 -16.0307 -15.6949 -15.4551 -15.1426 -14.9781 -14.8724 -14.6333 -14.5117 -14.2692 -14.0578 -13.9074 -13.3962 -13.3155 -13.2599 -13.0566 -12.8861 -12.7328 -12.6524 -12.3756 -12.2514 -12.1654 -11.9540 -11.5818 -11.5414 -11.3723 -11.1251 -10.9116 -10.4013 -10.0820 -9.9428 -9.0673 -8.9117 1.3427 1.6098 1.7272 3.1087 3.6976 3.7860 3.9629 4.2278 4.2606 4.4251 4.5786 4.7432 5.0058 5.0627 5.1636 5.3120 5.5206 5.6523 5.6697 5.7476 5.8274 5.9972 6.1595 6.3205 6.4166 6.4775 6.6447 6.7264 6.7955 6.9101 6.9623 7.1493 7.2948 7.5121 7.5784 7.7011 7.8563 7.9035 8.1598 8.3851 8.4895 8.5305 8.8468 9.0354 9.0720 9.0983 9.4380 9.4948 9.6748 9.7379 9.8772 9.9918 10.1059 10.3580 10.5147 10.6980 10.8755 10.9153 11.0278 11.2346 11.5237 11.5812 11.6579 11.7321 11.9300 12.0901 12.1894 12.3493 12.4318 12.5780 12.6244 12.7343 12.8100 12.9915 13.2611 13.3318 13.4764 13.5281 13.6107 13.7498 13.8672 14.0013 14.0887 14.2959 14.3692 14.4669 14.5621 14.6069 14.7703 14.8993 14.9632 15.1777 15.2250 15.2697 15.3237 15.4016 15.5294 15.7039 15.7310 15.8546 15.9095 16.1164 16.2182 16.2605 16.5309 16.7913 16.8316 16.9058 17.0225 17.3011 17.4895 17.6091 17.7321 17.8497 17.9354 17.9515 18.3991 18.4622 18.5618 18.7483 18.9250 19.1025 19.2693 19.5482 19.7653 19.8842 20.1688 20.4382 20.6875 20.8139 20.9046 21.1569 21.3767 21.4424 21.5976 21.6758 21.8534 22.3177 22.5768 22.8375 23.0150 23.1287 23.1937 23.3987 23.5156 23.6073 23.9342 24.1199 24.2135 24.2423 24.4050 24.5476 24.9962 25.2486 25.3690 25.5747 25.7269 25.9138 26.0950 26.2460 26.4612 26.6953 26.8814 27.0394 27.3699 27.4657 27.5189 27.6838 27.8655 28.0237 28.2654 28.5780 28.7542 28.7840 28.9349 29.1478 29.3178 29.4573 29.5315 29.6346 29.7478 29.9510 30.0809 30.2409 30.5167 30.6448 30.7268 31.1305 31.2974 31.4580 31.4784 31.6128 31.9323 32.0621 32.1093 32.3443 32.6511 32.6627 32.8769 33.0412 33.2472 33.3954 33.6693 33.9300 34.0233 34.2061 34.4888 34.6266 34.7024 35.0044 35.1751 35.3159 35.4882 35.6430 35.7590 35.9261 36.1053 36.1797 36.4798 36.6047 36.8019 37.0518 37.3263 37.3854 37.5498 37.6885 37.7296 38.0661 38.2443 38.4581 38.5169 38.6476 38.9019 39.0933 39.2190 39.3483 39.8251 39.9839 40.0940 40.1124 40.3529 40.5349 40.7814 40.8488 40.9578 41.1639 41.2792 41.4976 41.8539 41.9279 42.1286 42.3287 42.4250 42.5977 42.6896 42.8919 43.0534 43.0815 43.2832 43.4547 43.5574 43.6268 43.7518 43.9634 44.1410 44.2963 44.5756 44.6702 44.8296 44.8462 44.9719 45.1707 45.3220 45.7709 45.8435 46.0486 46.1016 46.1631 46.3675 46.4918 46.9319 46.9616 47.0943 47.4328 47.6423 47.8656 48.0659 48.2220 48.6205 48.7509 48.8151 49.1209 49.1574 49.2481 49.3779 49.5171 49.9995 50.2991 50.7087 50.8315 51.0759 51.4286 51.6845 52.2787 52.3688 52.5576 53.0311 53.1703 53.8231 54.0222 54.2803 54.3921 54.5077 55.2195 55.6872 55.8559 56.0027 56.3595 56.8849 57.1617 57.5212 57.7757 57.9360 58.0469 58.2501 58.5493 58.6322 58.8926 58.9676 59.0894 59.3787 59.9720 60.2071 60.2574 60.4862 60.7025 60.9891 61.2990 61.6854 61.9217 62.5930 62.7361 62.9807 63.2245 63.3227 63.6393 63.8279 63.9971 64.3297 64.6241 64.8442 65.1010 65.1988 65.3375 65.8117 65.9983 66.5987 66.6330 66.9017 66.9864 67.1524 67.6595 68.0275 68.2968 68.6334 69.3563 69.6687 69.7986 70.1689 70.4351 70.8198 71.1008 71.2682 71.7267 71.9228 72.2163 72.4000 72.8074 72.9885 73.1671 73.3602 73.5474 73.8225 74.1463 74.2366 74.6930 74.9401 75.1605 75.4456 75.8811 75.9503 76.0558 76.2579 76.4236 76.8023 76.9316 77.1658 77.2191 77.6970 77.9926 78.1796 78.6420 78.8043 78.9597 79.1196 79.2141 79.3497 79.5318 79.6390 79.7074 79.8999 80.1857 80.2548 80.4388 80.7339 80.8834 81.1618 81.1918 81.6904 81.7836 81.8733 81.9238 82.1675 82.2206 82.6740 82.8919 82.9884 83.0870 83.2559 83.3687 83.5712 83.9479 83.9696 84.3183 84.3899 84.8181 84.9157 84.9813 85.2255 85.3773 85.5990 85.7266 86.0008 86.0661 86.1126 86.3896 86.5274 86.5503 86.5676 86.7213 86.9500 87.1709 87.2926 87.4379 87.7104 87.8714 87.9386 88.2907 88.7127 88.8032 88.8320 89.0715 89.3033 89.3480 89.6094 89.8290 89.9077 90.0290 90.1321 90.2758 90.3505 90.5798 90.8946 91.0750 91.2258 91.3500 91.6065 91.7109 91.8323 92.0101 92.1665 92.2327 92.4187 92.6327 92.7645 92.8793 92.9794 93.0326 93.4849 93.5780 93.8033 94.0080 94.0912 94.3504 94.6057 94.6604 94.7850 95.1945 95.2111 95.5331 95.6519 95.7368 95.8723 96.2620 96.3430 96.5997 96.7594 96.9176 97.0395 97.2859 97.5463 97.7219 97.9177 98.0908 98.3988 98.5568 98.7962 98.9036 99.0623 99.1427 99.1739 99.3321 99.5032 99.7566 99.8124 100.0983 100.2197 100.5226 100.6815 100.8657 101.1540 101.3631 101.6962 101.8717 102.1556 102.2393 102.2896 102.4616 102.7144 102.8268 103.0965 103.3069 103.5674 103.7476 103.9696 104.3045 104.4847 104.5995 104.7119 104.9576 105.2396 105.5338 105.5757 105.9338 106.0976 106.2172 106.3867 106.6094 106.8005 106.9856 107.1731 107.2555 107.4873 107.9483 107.9872 108.2814 108.4539 108.4843 108.8770 108.9451 109.1014 109.3631 109.6368 109.8945 110.1590 110.2931 110.3932 110.5890 110.7692 110.8363 111.1197 111.4448 111.5558 111.8155 112.0372 112.2503 112.4023 112.4860 112.6500 112.7802 113.2093 113.4081 113.4824 113.6871 113.8480 113.8683 114.0090 114.3121 114.4880 114.6092 114.8409 114.8885 115.1115 115.3029 115.4893 115.4967 115.7609 115.9216 116.0780 116.1689 116.4729 116.6640 116.8749 116.9770 117.0949 117.1673 117.4308 117.5020 117.6944 117.7722 117.9791 118.1590 118.4433 118.5308 118.7023 118.8336 119.3197 119.6188 119.8790 120.2226 120.3484 120.4649 120.6554 120.9729 121.2733 121.3206 121.5290 121.5883 121.7249 122.2108 122.3529 122.4705 123.0740 123.1669 123.1964 123.6141 123.8683 124.1477 124.2759 124.7605 125.0374 125.3579 125.6569 126.0168 126.3830 126.7400 127.0195 127.1146 127.7055 127.8450 128.3204 128.4183 128.8455 129.0374 129.3444 129.5290 129.9219 130.0638 130.4585 130.6597 130.9001 131.0647 131.4577 131.7220 131.8243 132.1659 132.4215 132.5934 132.6957 132.8691 133.0709 133.5203 133.6334 133.7469 133.9623 134.4130 134.5515 134.9507 135.2225 135.3905 135.7653 135.8883 136.4206 136.6351 136.7382 137.1479 137.3367 137.4118 138.1182 138.3659 138.6589 138.9976 139.3702 139.6204 140.2200 140.7076 140.9184 141.6695 141.7722 141.9576 142.2059 142.7619 142.8631 143.4950 143.7183 143.8511 144.2529 144.5261 144.8267 145.1734 145.5453 145.7490 146.1737 146.2201 146.5166 146.7731 147.1330 147.1544 147.3702 147.9768 148.3002 148.3677 148.6497 148.7050 148.8659 149.0447 149.0914 149.3057 149.6102 149.8064 150.0596 150.2911 150.5040 150.9922 151.1714 151.6014 151.8624 151.9821 152.3883 152.7177 152.7948 153.0855 153.5044 153.7027 153.7342 154.4387 154.5081 154.8938 155.2096 155.4068 155.8659 156.1244 156.1641 157.0547 157.3319 157.8363 158.3343 158.4752 158.6182 158.6975 158.8671 158.8731 159.1829 159.4428 159.6101 159.8732 160.5186 160.9080 161.3042 162.6438 164.1184 164.7531 165.6288 166.4706 167.4129 168.3626 169.1406 171.0498 171.7559 174.6859 175.9124 177.1572 177.6247 178.6150 180.7082 182.8784 187.3014 188.0052 189.4058 191.0138 195.7088 196.2483 197.5931 203.3877 207.1219 223.3038 224.1680 226.1847 226.3172 228.3375 296.6062 298.7284 310.8926 622.0249 630.9424 632.9967 633.4179 634.3801 636.1174 636.6590 640.9326 643.3554 643.6062 646.2042 647.1069 648.0379 648.5772 657.7655 700.8787 905.5837 1199.4583 1213.5184 -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 -0.152116 -0.390819 -0.520660 0.017366 0.061403 -0.099654 -0.137566 0.082545 -0.184580 -0.099407 0.146699 -0.094487 0.305665 -0.183490 -0.305338 -0.267372 -0.265649 -0.267375 -0.060123 0.128129 0.131997 0.091510 0.099672 0.146558 0.062879 0.142045 0.159339 0.096766 0.117766 0.119592 0.096580 0.079126 0.091414 0.089631 0.097218 0.091088 0.088989 0.089318 0.096266 0.151770 0.147304 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 17.1521 8.3908 8.5207 6.9826 5.9386 6.0997 6.1376 5.9175 6.1846 6.0994 5.8533 6.0945 5.6943 6.1835 6.3053 6.2674 6.2656 6.2674 6.0601 0.8719 0.8680 0.9085 0.9003 0.8534 0.9371 0.8580 0.8407 0.9032 0.8822 0.8804 0.9034 0.9209 0.9086 0.9104 0.9028 0.9089 0.9110 0.9107 0.9037 0.8482 0.8527 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 -0.1521 -0.3908 -0.5207 0.0174 0.0614 -0.0997 -0.1376 0.0825 -0.1846 -0.0994 0.1467 -0.0945 0.3057 -0.1835 -0.3053 -0.2674 -0.2656 -0.2674 -0.0601 0.1281 0.1320 0.0915 0.0997 0.1466 0.0629 0.1420 0.1593 0.0968 0.1178 0.1196 0.0966 0.0791 0.0914 0.0896 0.0972 0.0911 0.0890 0.0893 0.0963 0.1518 0.1473 1.1259 1.9319 1.9718 2.9361 3.7019 3.7467 3.8216 3.9154 3.8658 3.8108 3.8276 3.8340 4.1079 3.9587 3.9269 3.9264 3.9142 3.9015 3.9572 0.9962 0.9957 1.0077 1.0001 0.9967 0.9999 0.9983 0.9910 1.0066 0.9999 0.9934 1.0037 1.0129 1.0006 1.0058 1.0061 1.0078 1.0145 1.0102 1.0064 1.0087 1.0096 1.1259 1.9319 1.9718 2.9361 3.7019 3.7467 3.8216 3.9154 3.8658 3.8108 3.8276 3.8340 4.1079 3.9587 3.9269 3.9264 3.9142 3.9015 3.9572 0.9962 0.9957 1.0077 1.0001 0.9967 0.9999 0.9983 0.9910 1.0066 0.9999 0.9934 1.0037 1.0129 1.0006 1.0058 1.0061 1.0078 1.0145 1.0102 1.0064 1.0087 1.0096 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9836 1.0120 0.9022 1.8356 0.9155 0.8499 1.2281 1.3583 1.3807 0.9233 1.3805 1.3845 0.9350 1.0040 0.9740 0.9273 1.0421 0.9686 1.4197 0.9748 0.9566 0.9395 1.0049 1.4277 0.9847 0.9784 0.9864 1.0118 0.9851 0.9788 0.9982 0.9973 0.9960 0.9889 0.9899 0.9906 0.9900 0.9893 0.9880 0.9785 0.9844 0 18 1 7 1 10 2 12 3 4 3 7 3 12 4 5 4 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 -0.024079718 -1250.383539392684 -13.58340 14.28948 0.70609 -5.44209 4.94894 -0.49315 -12.84418 11.55625 -1.28793 1.54936 3.93816