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 Cl O O N N N 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 1 2 2 3 3 3 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 5 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.5415,.2328,.4748;-3.0256,-.204,-1.4501;-.0921,.4056,-1.1304;-1.1791,-1.1845,.1529;-1.2465,-1.6264,1.4212;-1.3064,-3.2848,.0142;-3.3189,1.4908,.3213;-2.3967,.8251,-.7231;-1.085,.2484,-.1582;-4.5351,2.0473,-.425;-3.7982,.5282,1.4047;-2.5786,2.6669,.9614;-1.2069,-2.1793,-.7077;1.2149,.3508,-.7033;-1.335,-2.9119,1.3175;1.7103,1.2881,.1923;2.0413,-.6278,-1.2302;3.0446,1.248,.5605;3.3807,-.6636,-.8726;3.8699,.2726,.0235;-2.0759,1.6284,-1.3989;-.8171,.7232,.7866;-5.1637,2.617,.2603;-4.2377,2.7192,-1.2337;-5.1595,1.2604,-.8505;-2.9858,.1836,2.0447;-4.2988,-.3462,.9863;-4.5188,1.0325,2.0511;-3.2581,3.2319,1.6019;-2.1897,3.3542,.2059;-1.7425,2.3524,1.5892;-3.5832,.1914,-2.128;-1.143,-2.1316,-1.7812;-1.4102,-3.6027,2.1397;1.0687,2.062,.595;1.6492,-1.3551,-1.9292;3.4334,1.982,1.2523;4.0281,-1.4222,-1.2898;-1.3423,-4.2297,-.3535; 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 1191 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 156 Dim 897 ENuc 1748.8258173702 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 8.235e-06 Time for diagonalization 0.409 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.409 sec Total time needed 0.821 sec 17 8 8 7 7 7 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 1 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.5415,.2328,.4748;-3.0256,-.204,-1.4501;-.0921,.4056,-1.1304;-1.1791,-1.1845,.1529;-1.2465,-1.6264,1.4212;-1.3064,-3.2848,.0142;-3.3189,1.4908,.3213;-2.3967,.8251,-.7231;-1.085,.2484,-.1581;-4.5351,2.0473,-.425;-3.7982,.5282,1.4047;-2.5786,2.6669,.9614;-1.2069,-2.1793,-.7077;1.2149,.3508,-.7033;-1.335,-2.9119,1.3175;1.7103,1.2881,.1923;2.0413,-.6278,-1.2302;3.0446,1.248,.5605;3.3807,-.6636,-.8726;3.8699,.2726,.0235;-2.0759,1.6284,-1.3989;-.8171,.7232,.7866;-5.1637,2.617,.2603;-4.2377,2.7192,-1.2337;-5.1595,1.2604,-.8505;-2.9858,.1836,2.0447;-4.2988,-.3462,.9863;-4.5188,1.0325,2.0511;-3.2581,3.2319,1.6019;-2.1897,3.3542,.2059;-1.7425,2.3524,1.5892;-3.5832,.1914,-2.128;-1.143,-2.1316,-1.7812;-1.4102,-3.6027,2.1397;1.0687,2.062,.595;1.6492,-1.3551,-1.9292;3.4334,1.982,1.2523;4.0281,-1.4222,-1.2898;-1.3423,-4.2297,-.3535; 1 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 5 cpcm smd true smdsolvent "WATER" 277.6216999999998 AuxInfo=1/0/N:10,11,12,18,19,16,17,15,13,20,14,8,9,7,1,6,5,4,2,3/E:(1,2,3)(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,17.2/rA:39nClOONN2NCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;s4;;;s2s7;s3s4s8;s7;s7;s7;s4s6;s3;s5s6;s14;s14;s16;s17;s1s18s19;s8;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;s2;s13;s15;s16;s17;s18;s19;s6;/rC:5.5415,.2328,.4748;-3.0256,-.204,-1.4501;-.0921,.4056,-1.1304;-1.1791,-1.1845,.1529;-1.2465,-1.6264,1.4212;-1.3064,-3.2848,.0142;-3.3189,1.4908,.3213;-2.3967,.8251,-.7231;-1.085,.2484,-.1582;-4.5351,2.0473,-.425;-3.7982,.5282,1.4047;-2.5786,2.6669,.9614;-1.2069,-2.1793,-.7077;1.2149,.3508,-.7033;-1.335,-2.9119,1.3175;1.7103,1.2881,.1923;2.0413,-.6278,-1.2302;3.0446,1.248,.5605;3.3807,-.6636,-.8726;3.8699,.2726,.0235;-2.0759,1.6284,-1.3989;-.8171,.7232,.7866;-5.1637,2.617,.2603;-4.2377,2.7192,-1.2337;-5.1595,1.2604,-.8505;-2.9858,.1836,2.0447;-4.2988,-.3462,.9863;-4.5188,1.0325,2.0511;-3.2581,3.2319,1.6019;-2.1897,3.3542,.2059;-1.7425,2.3524,1.5892;-3.5832,.1914,-2.128;-1.143,-2.1316,-1.7812;-1.4102,-3.6027,2.1397;1.0687,2.062,.595;1.6492,-1.3551,-1.9292;3.4334,1.982,1.2523;4.0281,-1.4222,-1.2898;-1.3423,-4.2297,-.3535; 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 2248 GEPOL Volume 2108.2460 GEPOL Surface-area 1188.1391 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1319.77085375 1748.82581737 -3068.59667112 -5257.85000942 2189.25333830 -0.11581743 -2635.04005000 1315.26919625 2.00342261 78.000131968070 78.000131968070 156.000263936139 -104.286138336289 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2765.3271 -524.7235 -523.7187 -396.1046 -395.4285 -394.3809 -283.1741 -283.0488 -282.4732 -281.6750 -281.5441 -281.4158 -280.1858 -280.1786 -280.0963 -280.0697 -280.0098 -279.1190 -279.0800 -279.0459 -260.6002 -199.4331 -199.2007 -199.1935 -34.6774 -33.1061 -31.5749 -30.0178 -27.8227 -27.5927 -26.2436 -25.7239 -24.4727 -24.0687 -23.0290 -22.2187 -21.7550 -21.6917 -21.5856 -20.6207 -20.3536 -19.8575 -19.2167 -18.4072 -18.1803 -17.3829 -17.2923 -16.8368 -16.5283 -16.2596 -16.1081 -15.8647 -15.6687 -15.3324 -15.0008 -14.5819 -14.5006 -14.3676 -14.0303 -13.5518 -13.2682 -13.0592 -12.9889 -12.8343 -12.6547 -12.6112 -12.4796 -12.2467 -12.0075 -11.8847 -11.4985 -11.3591 -11.2843 -11.2082 -10.9961 -10.2511 -9.7885 -8.9802 1.0423 1.3093 1.4327 1.9365 2.9625 3.0829 3.4918 3.8710 4.1722 4.2861 4.3140 4.4294 4.4822 4.6436 4.7295 4.9356 5.0229 5.1327 5.3717 5.4837 5.6908 5.7642 5.8992 6.1861 6.2148 6.3499 6.5468 6.6944 6.7465 6.8224 6.9553 7.0220 7.2163 7.2727 7.3839 7.4293 7.6409 7.7884 8.0224 8.0858 8.3222 8.3637 8.4478 8.6361 8.8959 8.9509 9.0623 9.2311 9.3537 9.6292 9.8337 9.9696 9.9873 10.1884 10.3573 10.5734 10.6605 10.7385 10.9338 11.1059 11.2195 11.3395 11.3643 11.4436 11.5933 11.7102 11.9593 12.1031 12.1078 12.2599 12.3146 12.4712 12.6790 12.7468 12.8825 13.0121 13.1638 13.2281 13.3734 13.6394 13.7685 13.8596 13.9233 14.0016 14.1038 14.1810 14.3173 14.3856 14.4665 14.5836 14.6814 14.7327 14.8716 15.0588 15.1070 15.1977 15.2811 15.3799 15.5566 15.6282 15.6949 15.7204 15.9034 16.1265 16.2882 16.4669 16.6236 16.7484 16.8483 17.1595 17.2218 17.3105 17.5488 17.8549 17.9190 17.9956 18.2377 18.4034 18.4626 18.6662 18.9316 19.1269 19.2840 19.5807 19.7060 19.8663 19.9554 20.1723 20.2711 20.5237 20.6972 20.7792 21.0110 21.1988 21.3658 21.7460 21.8795 22.0144 22.2625 22.4189 22.4874 22.6741 22.9493 23.1310 23.3310 23.5208 23.7531 23.8315 24.0417 24.2248 24.3890 24.6201 24.7445 24.9721 25.0504 25.3375 25.5032 25.7462 25.9894 26.2410 26.3797 26.5871 26.8385 26.9965 27.2893 27.3372 27.5767 27.7183 27.8579 28.1867 28.3748 28.5898 28.7316 28.8832 28.9218 29.0598 29.2403 29.3915 29.6936 29.7262 29.9851 30.2165 30.2874 30.4254 30.5773 30.7051 30.8969 31.1412 31.2985 31.5289 31.6816 31.8852 32.0249 32.2239 32.3434 32.5273 32.7782 32.8812 33.1107 33.3443 33.5401 33.7505 33.8669 34.2128 34.4579 34.5350 34.6843 35.1174 35.1419 35.2663 35.5252 35.5944 35.7102 35.8748 36.1677 36.4213 36.7018 36.7719 36.8343 37.1357 37.3556 37.4832 37.6020 37.6303 37.8214 38.0493 38.0792 38.4208 38.5012 38.6792 38.8707 38.9818 39.2917 39.3847 39.4617 39.6219 39.9054 40.0557 40.2704 40.5210 40.7342 40.8313 41.0021 41.2100 41.4482 41.6614 41.9339 42.0795 42.0929 42.3014 42.4654 42.7516 42.9210 43.1699 43.4080 43.5230 43.6412 43.7267 43.8423 44.0084 44.2416 44.3697 44.4518 44.6834 44.7962 44.8648 45.1396 45.2491 45.5831 45.7051 45.8476 45.9840 46.3417 46.5820 46.7795 47.1846 47.2341 47.4428 47.6183 47.7364 47.8811 47.9872 48.1928 48.2459 48.5708 48.8091 49.0847 49.1794 49.5721 49.7431 49.7549 49.8452 50.6070 50.8240 50.9442 51.0830 51.2437 51.5529 51.7336 52.1038 52.2469 52.4600 52.5041 52.7997 53.1385 53.2677 53.4030 53.5246 54.4276 54.7583 54.9932 55.1283 55.2571 55.6809 55.9902 56.3862 56.5661 56.8536 57.2751 57.4609 57.6442 57.7376 57.8247 58.3243 58.4685 59.2011 59.4071 59.5390 59.8630 59.9271 60.0234 60.1036 60.4889 61.0101 61.4200 61.5766 61.6920 61.8964 62.0868 62.6313 62.7324 62.9083 63.1386 63.5352 63.5725 63.9390 64.2183 64.4645 64.5778 65.0611 65.2776 65.3650 65.7247 65.8417 66.0408 66.1835 66.2549 66.4124 66.8461 67.0974 67.5101 68.0287 68.4406 69.0940 69.7236 70.0616 70.2051 70.3825 71.0223 71.2018 71.7345 71.9183 72.6341 72.8582 73.1329 73.5303 73.6669 73.9403 74.1219 74.3573 74.9704 74.9906 75.3106 75.9360 76.0678 76.2895 76.6182 76.7968 76.8393 77.1516 77.3836 77.5247 77.7231 77.7498 78.0775 78.2973 78.4856 78.6317 78.9138 79.2221 79.4185 79.4368 79.6404 79.7460 79.7785 79.9932 80.1717 80.2343 80.4078 80.5281 80.7633 81.1971 81.3599 81.5096 81.7175 81.8315 82.1505 82.2541 82.3940 82.5621 82.6578 82.7999 82.9576 83.0550 83.3486 83.4969 83.7763 83.9334 84.0044 84.3087 84.4919 84.8546 84.9022 84.9845 85.1177 85.2318 85.3646 85.5681 85.6511 85.9191 86.1265 86.2679 86.5958 86.7064 87.0765 87.2078 87.2924 87.4267 87.5400 87.6370 87.8216 88.0756 88.4918 88.6272 88.7276 89.0293 89.2082 89.3333 89.5679 89.7861 90.0327 90.2371 90.3111 90.4037 90.6352 90.7433 90.8672 91.1479 91.3492 91.4533 91.5767 91.8842 92.0970 92.1352 92.3146 92.6076 92.7233 92.8197 93.0968 93.3557 93.4551 93.7020 93.7769 93.9325 94.2971 94.5120 94.5778 94.6655 94.8874 95.1169 95.5078 95.5565 95.6695 95.9216 96.1434 96.2238 96.4613 96.5846 96.7501 97.0007 97.1129 97.2180 97.3928 97.5625 97.7160 97.8382 98.4860 98.6805 98.7773 98.8159 98.9512 99.1528 99.3379 99.6219 99.7758 99.8624 100.1392 100.3475 100.4283 100.7527 100.9121 101.0994 101.3967 101.4789 101.8928 102.1259 102.2872 102.6025 102.6638 102.7920 103.0275 103.2656 103.4146 103.5254 103.8937 103.9348 104.0646 104.4190 104.6327 104.9214 105.0366 105.3792 105.4920 105.6352 105.7858 105.9427 106.1232 106.2161 106.3896 106.5522 106.6680 106.7691 106.9402 107.0247 107.3979 107.6782 107.9270 108.1668 108.3971 108.5647 108.9116 109.1991 109.4235 109.5015 109.6670 109.9240 110.0019 110.2385 110.5149 110.8168 111.0307 111.3389 111.6364 112.0029 112.2553 112.3907 112.6575 112.7890 113.2430 113.2914 113.5541 113.8091 114.2040 114.2681 114.4628 114.5043 114.6447 115.1271 115.3327 115.5569 115.7081 115.8326 115.9516 116.1764 116.4211 116.6514 116.7503 116.9136 117.0965 117.2110 117.3791 117.6195 117.6697 117.9132 118.1237 118.3851 118.4396 118.5738 118.5870 119.0240 119.2033 119.3146 119.4864 119.7437 119.8529 120.0977 120.2151 120.4000 120.7460 120.7982 120.9334 121.1758 121.5391 121.6506 121.9719 121.9972 122.9171 123.1344 123.5533 124.0285 124.3094 124.9289 125.2528 125.3560 125.9658 126.0486 126.2400 126.4817 126.6510 126.8544 127.0019 127.3614 127.7192 128.1540 128.3529 128.7337 129.0451 129.2384 129.3176 129.7902 129.9983 130.3086 130.5320 130.7668 130.8759 130.9975 131.1286 131.3206 131.6434 131.8211 131.9875 132.1749 132.4397 132.4902 132.7236 133.1647 133.3868 133.5340 133.9313 134.0581 134.4881 134.6221 134.8428 135.0830 135.2938 135.5301 135.7755 135.9293 136.4812 137.0786 137.2715 137.6954 138.0112 138.2730 138.5560 138.5717 138.8507 139.2401 139.3646 139.8521 140.0158 140.3015 140.5218 141.5457 141.7409 141.9756 142.2902 142.5289 142.6353 143.0316 143.3088 143.8589 144.2543 144.5500 144.8967 145.0786 145.5849 145.9065 146.1173 146.4800 146.9304 147.1183 147.3421 147.5505 147.6580 147.9937 148.0202 148.1174 148.4403 148.5715 149.0198 149.2300 149.4101 149.8409 150.2791 150.6880 150.9492 151.1523 151.6967 151.9724 152.3022 152.8173 153.1032 153.4614 153.8059 153.9667 154.1397 154.5660 154.7344 155.0183 155.5295 155.7355 156.0575 156.3825 156.6939 156.9516 157.1937 157.4524 157.8099 158.3354 158.6726 158.7665 159.1860 159.5195 159.7583 160.0314 160.3918 161.2113 161.8770 162.7403 163.1243 164.3069 165.1618 166.5553 168.1066 169.3513 169.8125 170.6402 171.6807 172.2536 173.6881 174.1988 174.9727 179.4300 181.5465 185.7145 185.8501 186.3863 187.4536 188.6243 188.8922 190.7556 191.1855 192.1633 195.0941 196.4122 197.8461 203.1609 204.0855 205.7190 208.2197 221.5903 222.8761 223.4431 227.2741 229.5617 294.8862 297.4269 312.4621 613.9491 625.6693 627.2645 630.9879 632.6323 634.3031 635.3168 636.5409 641.5429 647.2923 647.5622 648.4507 651.7857 653.8768 712.0673 881.1106 896.4780 903.2213 1208.3015 1216.3189 1.0000000 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 Cl O O N N N 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 -0.096772 -0.415588 -0.350756 0.151873 -0.311916 -0.090088 0.234689 0.122057 0.120679 -0.347104 -0.372671 -0.353032 0.179882 0.207296 0.165938 -0.161515 -0.188163 -0.167836 -0.133043 0.093327 0.114537 0.167815 0.096677 0.107248 0.097527 0.095914 0.100479 0.106872 0.102191 0.106134 0.094434 0.233693 0.219836 0.201724 0.167816 0.155062 0.147480 0.148313 0.248991 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 Cl O O N N N 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 17.0968 8.4156 8.3508 6.8481 7.3119 7.0901 5.7653 5.8779 5.8793 6.3471 6.3727 6.3530 5.8201 5.7927 5.8341 6.1615 6.1882 6.1678 6.1330 5.9067 0.8855 0.8322 0.9033 0.8928 0.9025 0.9041 0.8995 0.8931 0.8978 0.8939 0.9056 0.7663 0.7802 0.7983 0.8322 0.8449 0.8525 0.8517 0.7510 17.0000 8.0000 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 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 -0.0968 -0.4156 -0.3508 0.1519 -0.3119 -0.0901 0.2347 0.1221 0.1207 -0.3471 -0.3727 -0.3530 0.1799 0.2073 0.1659 -0.1615 -0.1882 -0.1678 -0.1330 0.0933 0.1145 0.1678 0.0967 0.1072 0.0975 0.0959 0.1005 0.1069 0.1022 0.1061 0.0944 0.2337 0.2198 0.2017 0.1678 0.1551 0.1475 0.1483 0.2490 1.2053 2.0046 2.0128 3.4189 2.8852 3.5713 3.6706 3.8969 3.8168 3.9169 3.9283 3.9297 3.9399 3.8291 3.9237 3.9421 3.9942 3.9960 3.9729 3.8247 1.0185 0.9794 1.0063 1.0018 1.0118 1.0100 1.0158 1.0058 1.0039 1.0047 1.0066 1.0033 0.9835 0.9760 0.9882 0.9994 1.0044 1.0020 0.9644 1.2053 2.0046 2.0128 3.4189 2.8852 3.5713 3.6706 3.8969 3.8168 3.9169 3.9283 3.9297 3.9399 3.8291 3.9237 3.9421 3.9942 3.9960 3.9729 3.8247 1.0185 0.9794 1.0063 1.0018 1.0118 1.0100 1.0158 1.0058 1.0039 1.0047 1.0066 1.0033 0.9835 0.9760 0.9882 0.9994 1.0044 1.0020 0.9644 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0018 0.9793 0.9736 0.9049 0.9332 1.0285 0.8714 1.4113 1.6728 1.3532 1.2165 0.9207 0.9157 0.9212 0.9056 0.9246 0.9119 1.0121 0.9995 0.9978 0.9894 0.9881 0.9862 0.9933 0.9936 0.9922 0.9915 0.9867 0.9350 1.3667 1.4090 0.9435 1.4349 0.9692 1.4307 0.9739 1.3755 0.9765 1.3776 0.9774 0 19 1 7 1 31 2 8 2 13 3 4 3 8 3 12 4 14 5 12 5 14 5 38 6 7 6 9 6 10 6 11 7 8 7 20 8 21 9 22 9 23 9 24 10 25 10 26 10 27 11 28 11 29 11 30 12 32 13 15 13 16 14 33 15 17 15 34 16 18 16 35 17 19 17 36 18 19 18 37 -0.020816496 -1319.791670247201 -39.18273 35.75309 -3.42964 9.74810 -13.55108 -3.80298 1.72975 -2.52956 -0.79981 5.18312 13.17445