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:-5.62,-.2606,.4427;2.9588,-.1004,-1.5154;.0676,-.5697,-.9374;1.2554,1.1923,-.0162;1.4056,1.849,1.1453;1.4164,3.2281,-.5333;3.3486,-1.4498,.5156;2.3723,-.9718,-.5822;1.1021,-.27,-.0595;3.8328,-.32,1.4216;2.6645,-2.5323,1.3535;4.5573,-2.0817,-.1815;1.2587,2.0161,-1.0419;-1.2342,-.4479,-.5414;1.5077,3.0935,.8137;-2.1722,-.9543,-1.4352;-1.6499,.1275,.6515;-3.5204,-.897,-1.1363;-3.0056,.1813,.9513;-3.932,-.3295,.0615;2.0043,-1.8791,-1.0801;.8788,-.5711,.9662;4.2513,.5129,.8533;3.042,.0693,2.064;4.6211,-.6871,2.0818;3.3629,-2.9389,2.0868;2.3212,-3.3641,.7339;1.8042,-2.1605,1.9138;5.2043,-2.5618,.5542;5.1693,-1.3463,-.7069;4.2576,-2.8502,-.8991;3.5133,-.608,-2.1171;1.1354,1.7704,-2.0833;1.6397,3.9171,1.4951;-1.8444,-1.4033,-2.3642;-.9599,.5434,1.3729;-4.2416,-1.3014,-1.8338;-3.3224,.6292,1.8835;1.4505,4.0928,-1.0627; 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 1745.0991419361 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 8.131e-06 Time for diagonalization 0.648 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 1.002 sec Total time needed 1.693 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:-5.62,-.2606,.4427;2.9588,-.1004,-1.5154;.0676,-.5697,-.9374;1.2554,1.1923,-.0162;1.4056,1.849,1.1453;1.4164,3.2281,-.5333;3.3486,-1.4498,.5156;2.3723,-.9718,-.5822;1.1021,-.27,-.0595;3.8328,-.32,1.4216;2.6645,-2.5323,1.3535;4.5573,-2.0817,-.1815;1.2587,2.0161,-1.0419;-1.2342,-.4479,-.5414;1.5077,3.0935,.8137;-2.1722,-.9543,-1.4352;-1.6499,.1275,.6515;-3.5204,-.897,-1.1363;-3.0056,.1813,.9513;-3.932,-.3295,.0615;2.0043,-1.8791,-1.0801;.8788,-.5711,.9662;4.2513,.5129,.8533;3.042,.0693,2.064;4.6211,-.6871,2.0818;3.3629,-2.9389,2.0868;2.3212,-3.3641,.7339;1.8042,-2.1605,1.9138;5.2043,-2.5618,.5542;5.1693,-1.3463,-.7069;4.2576,-2.8502,-.8991;3.5133,-.608,-2.1171;1.1354,1.7704,-2.0833;1.6397,3.9171,1.4951;-1.8444,-1.4033,-2.3642;-.9599,.5434,1.3729;-4.2416,-1.3014,-1.8338;-3.3224,.6292,1.8835;1.4505,4.0928,-1.0627; 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 4 cpcm smd true smdsolvent "1-OCTANOL" 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:-5.62,-.2606,.4427;2.9588,-.1004,-1.5154;.0676,-.5697,-.9374;1.2554,1.1923,-.0162;1.4056,1.849,1.1453;1.4164,3.2281,-.5333;3.3486,-1.4498,.5156;2.3723,-.9718,-.5822;1.1021,-.27,-.0595;3.8328,-.32,1.4216;2.6645,-2.5323,1.3535;4.5573,-2.0817,-.1815;1.2587,2.0161,-1.0419;-1.2342,-.4479,-.5414;1.5077,3.0935,.8137;-2.1722,-.9543,-1.4352;-1.6499,.1275,.6515;-3.5204,-.897,-1.1363;-3.0056,.1813,.9513;-3.932,-.3295,.0615;2.0043,-1.8791,-1.0801;.8788,-.5711,.9662;4.2513,.5129,.8533;3.042,.0693,2.064;4.6211,-.6871,2.0818;3.3629,-2.9389,2.0868;2.3212,-3.3641,.7339;1.8042,-2.1605,1.9138;5.2043,-2.5618,.5542;5.1693,-1.3463,-.7069;4.2576,-2.8502,-.8991;3.5133,-.608,-2.1171;1.1354,1.7704,-2.0833;1.6397,3.9171,1.4951;-1.8444,-1.4033,-2.3642;-.9599,.5434,1.3729;-4.2416,-1.3014,-1.8338;-3.3224,.6292,1.8835;1.4505,4.0928,-1.0627; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2243 GEPOL Volume 2107.7302 GEPOL Surface-area 1167.2202 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.1s) Overall time for CPCM initialization 1.2s -1319.77616711 1745.09914194 -3064.87530905 -5250.37199000 2185.49668095 -0.10152407 -2635.03796695 1315.26179983 2.00343230 78.000213553709 78.000213553709 156.000427107419 -104.288484436261 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 -2765.4701 -525.2418 -524.0328 -396.5206 -395.8688 -394.7788 -283.6054 -283.4511 -282.8964 -282.1138 -281.7569 -281.6666 -280.4266 -280.4036 -280.3665 -280.3168 -280.2589 -279.4028 -279.3775 -279.3397 -260.7416 -199.5756 -199.3413 -199.3349 -35.1185 -33.6398 -31.9251 -30.4511 -28.1339 -27.8873 -26.4969 -26.0146 -24.8941 -24.2873 -23.3727 -22.5655 -22.1387 -21.9901 -21.8888 -21.1483 -20.6113 -20.1768 -19.5318 -18.7987 -18.5147 -17.8127 -17.6561 -17.2308 -16.8406 -16.6627 -16.4935 -16.3284 -15.7539 -15.4438 -15.2807 -14.8380 -14.7462 -14.6242 -14.4737 -13.7578 -13.5731 -13.4558 -13.3914 -13.1532 -12.9605 -12.8997 -12.7989 -12.5505 -12.4515 -12.2434 -11.7794 -11.6653 -11.5430 -11.4380 -11.4005 -10.5878 -10.0286 -8.9589 0.6742 1.0503 1.3649 1.4884 2.6654 2.8951 3.1549 3.5188 3.8560 3.9355 3.9921 4.0995 4.2964 4.3855 4.4701 4.5928 4.6744 4.9026 4.9496 5.1960 5.3323 5.5513 5.6719 5.8700 5.9767 6.0992 6.2195 6.2683 6.3715 6.5009 6.5810 6.7116 6.7564 6.8635 7.0660 7.1882 7.4199 7.5867 7.6801 7.7117 7.9049 8.1311 8.2882 8.3469 8.4741 8.6901 8.7622 8.9537 9.0669 9.3062 9.4574 9.5625 9.8372 9.9580 10.0815 10.2706 10.4062 10.5640 10.6330 10.7257 10.9026 11.0091 11.0390 11.1830 11.4026 11.5507 11.6445 11.7777 11.8705 11.9439 12.0673 12.1499 12.3433 12.3998 12.5078 12.7024 12.8422 13.0484 13.1118 13.3226 13.4053 13.5187 13.7045 13.7381 13.8563 13.8903 13.9742 14.1849 14.2758 14.3023 14.4088 14.5442 14.6280 14.8076 14.8531 14.9647 14.9788 15.0756 15.2099 15.2526 15.4263 15.5879 15.7313 15.7510 15.9834 16.1191 16.1750 16.3704 16.6362 16.7146 16.9241 17.1527 17.4165 17.5766 17.6490 17.8277 18.0005 18.1057 18.2327 18.3860 18.5907 18.8629 19.0681 19.2039 19.2436 19.5548 19.7624 19.8635 19.9846 20.1302 20.2309 20.5407 20.6228 20.8443 21.1806 21.2458 21.4657 21.9010 21.9860 22.3105 22.4060 22.4594 22.7223 22.8474 22.8857 23.1366 23.3962 23.5481 23.6968 23.8230 24.0874 24.2120 24.3617 24.7197 24.9248 25.0189 25.0816 25.2966 25.4584 25.7329 25.9002 26.0982 26.3174 26.7378 26.8826 27.1391 27.1646 27.4089 27.5222 28.0005 28.0379 28.2065 28.4098 28.5502 28.7137 28.8540 28.8899 28.9987 29.1326 29.4629 29.6907 29.7877 29.8948 30.0945 30.2511 30.4763 30.6329 30.6808 30.9351 31.2855 31.3292 31.5578 31.6902 31.7534 32.0895 32.2098 32.4320 32.6442 33.0349 33.1189 33.4423 33.5098 33.7891 33.9016 34.0253 34.3963 34.4511 34.6104 34.9231 35.0122 35.2930 35.5247 35.6015 35.8946 36.0311 36.1227 36.3611 36.5606 36.6154 36.7621 37.1588 37.1847 37.3055 37.5139 37.6425 37.7294 37.8981 38.0769 38.4741 38.5138 38.6337 38.7770 38.8614 39.0436 39.5335 39.6245 39.7357 39.9515 40.1361 40.4587 40.6659 40.7302 40.9372 41.1897 41.2814 41.4250 41.5983 41.6718 41.7729 42.0175 42.2624 42.4922 42.8613 42.9881 43.0710 43.1790 43.4603 43.5272 43.6870 43.7734 43.8148 44.0431 44.1337 44.2581 44.4690 44.6361 45.0002 45.3409 45.3933 45.4543 45.6303 45.7703 46.1228 46.2588 46.4185 46.6976 46.8961 47.1776 47.3867 47.4950 47.5737 47.7352 47.8810 48.2253 48.2799 48.3517 48.5928 49.0346 49.0737 49.2684 49.4946 50.1331 50.2032 50.3893 50.7050 50.9427 51.2047 51.4013 51.6328 51.6835 52.0375 52.2091 52.2832 52.5721 52.8748 53.1567 53.3543 53.4599 53.8628 54.1730 54.4548 55.2116 55.5283 55.5572 55.8653 56.1404 56.4156 56.9309 57.0979 57.4226 57.5966 57.7103 57.9971 58.3928 58.6482 58.9826 59.2225 59.4515 59.5001 59.7140 59.9335 60.1991 60.4689 60.9389 61.0466 61.1374 61.4464 61.9915 62.1079 62.1819 62.5438 62.6883 62.8317 63.0993 63.4556 63.7347 64.1218 64.1666 64.3656 64.6209 64.9193 65.1901 65.3044 65.5070 65.7093 65.9497 66.3316 66.7307 67.1539 67.2355 67.4026 68.0279 68.5528 69.0819 69.3134 69.7435 69.9046 70.4257 70.7934 71.3241 71.5892 72.0357 72.3316 72.4882 72.9611 73.1074 73.5465 73.8223 74.2319 74.3919 74.7948 74.9401 75.2176 75.4692 75.6214 76.1011 76.3967 76.4781 76.7080 76.8931 77.0796 77.2790 77.5777 77.6345 77.9933 78.0886 78.4158 78.4970 78.6074 78.8649 79.0959 79.1932 79.3534 79.4184 79.4721 79.6237 79.6823 79.9975 80.2756 80.4404 80.5860 80.7413 80.8764 81.2376 81.2666 81.4616 81.6406 81.7774 81.8599 81.9995 82.1378 82.4347 82.5610 82.7555 83.0177 83.2295 83.4022 83.6447 83.7185 84.0328 84.1833 84.3803 84.5256 84.5886 84.7876 84.9778 85.0495 85.1847 85.4346 85.6790 85.8207 85.8876 86.1209 86.7674 86.8530 86.9231 86.9773 87.1559 87.3323 87.4747 87.6449 87.7639 88.2808 88.3809 88.4850 88.6911 88.9412 88.9828 89.0635 89.4517 89.7018 89.7975 89.9793 90.0656 90.2267 90.5076 90.7090 90.8177 91.0875 91.2634 91.6577 91.7133 92.0111 92.0788 92.1311 92.3521 92.4469 92.6890 92.8741 93.0100 93.1549 93.2803 93.5243 93.6934 93.9391 94.1164 94.2472 94.3658 94.5492 94.7019 94.7849 95.0507 95.5103 95.5808 95.7722 95.8419 96.1024 96.3519 96.4806 96.5356 96.9026 97.1992 97.2433 97.4383 97.5145 97.6355 97.9617 98.1284 98.4464 98.7377 98.8348 99.0019 99.2043 99.2215 99.5758 99.7238 99.7873 100.0477 100.2713 100.3630 100.4447 100.9011 101.0738 101.3039 101.5059 101.6424 102.0477 102.0924 102.3328 102.4128 102.6928 102.9993 103.1447 103.3994 103.5899 103.7209 103.7772 104.1922 104.2889 104.4569 104.6659 104.8124 105.0936 105.4126 105.4814 105.5415 105.8179 106.0562 106.1328 106.2497 106.3709 106.4471 106.7111 106.9573 107.3004 107.3185 107.5964 107.8757 108.0690 108.1972 108.3977 108.7242 108.9789 109.1194 109.2160 109.7190 109.9837 110.0875 110.2325 110.3269 110.5586 110.8430 111.3882 111.6561 111.9250 112.0626 112.2656 112.4386 112.5624 112.9646 113.0572 113.4479 113.7279 113.8026 114.1021 114.4266 114.7950 114.8090 115.0908 115.2306 115.3048 115.5086 115.8784 115.8951 116.0096 116.1531 116.4414 116.5364 116.7579 116.8368 117.0398 117.2402 117.4239 117.7998 117.9889 118.0513 118.0766 118.2829 118.4897 118.5852 118.9097 119.0350 119.2021 119.4995 119.6969 119.7394 120.0134 120.1169 120.4919 120.5978 120.7905 121.1737 121.4582 121.7807 121.8694 122.6503 122.8756 123.0560 123.2514 123.6369 124.3209 124.5064 124.7608 125.3581 125.4959 125.7429 125.9603 126.1521 126.4124 126.5743 126.7889 127.3585 127.6393 127.8339 128.3318 128.4932 128.7171 129.0267 129.1376 129.3714 129.5254 129.9009 130.2042 130.3116 130.4883 130.7330 131.1226 131.3156 131.5348 131.6956 131.9583 132.0566 132.3095 132.4949 132.6507 132.8412 133.0353 133.3482 133.8411 134.2462 134.3947 134.5499 134.5979 134.7933 135.0885 135.3711 135.8681 136.0843 136.4621 136.6605 136.9480 137.2172 137.8423 137.8779 138.1452 138.3458 138.7044 138.8848 139.3045 139.4743 139.7756 139.9609 140.3892 141.1841 141.5974 141.6672 141.7812 142.0341 142.1911 142.8739 143.0099 143.4446 143.4776 143.7874 144.3246 144.6721 145.2916 145.5812 145.8576 146.0900 146.6387 147.1003 147.1675 147.4053 147.4789 147.7439 147.8508 148.1017 148.5029 148.6699 148.7879 149.1952 149.3859 149.8659 149.9930 150.1378 150.6666 150.9618 151.5051 151.7102 151.8379 152.3494 152.5252 153.0136 153.3664 153.5777 153.8607 154.2262 154.5386 154.6785 155.1269 155.3048 155.5883 155.9308 156.3748 156.7468 156.9879 157.2385 157.9373 158.1609 158.4632 158.7064 158.9446 159.3399 159.5077 159.6790 160.7791 161.2005 161.3275 162.4206 162.5502 163.5903 164.6733 165.1720 166.8146 168.8647 169.5969 170.4770 171.3966 171.9247 172.4368 174.3520 174.9302 179.9124 181.3104 185.6601 186.0848 187.0098 187.3122 188.1055 188.6686 189.6137 190.7240 191.7612 194.1015 195.3845 196.6082 203.6296 204.8265 207.5791 208.2831 221.4313 222.7924 223.2906 227.2615 229.4364 294.7161 297.3151 312.4330 616.0000 626.3533 626.9455 631.5893 632.4391 634.1989 636.0470 636.4136 641.1689 646.8576 647.2060 648.0211 651.5552 653.8831 712.2678 882.0783 896.0262 902.2325 1208.5173 1218.2088 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 -0.094132 -0.396143 -0.312333 0.137955 -0.306480 -0.093498 0.235847 0.103665 0.096305 -0.371445 -0.346201 -0.351065 0.199058 0.337722 0.168310 -0.279487 -0.187554 -0.102164 -0.186907 0.075381 0.117771 0.181787 0.101298 0.095352 0.107923 0.101060 0.104726 0.095866 0.098275 0.096988 0.108954 0.225158 0.215526 0.202198 0.146411 0.138063 0.146118 0.144712 0.244983 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 17.0941 8.3961 8.3123 6.8620 7.3065 7.0935 5.7642 5.8963 5.9037 6.3714 6.3462 6.3511 5.8009 5.6623 5.8317 6.2795 6.1876 6.1022 6.1869 5.9246 0.8822 0.8182 0.8987 0.9046 0.8921 0.8989 0.8953 0.9041 0.9017 0.9030 0.8910 0.7748 0.7845 0.7978 0.8536 0.8619 0.8539 0.8553 0.7550 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 -0.0941 -0.3961 -0.3123 0.1380 -0.3065 -0.0935 0.2358 0.1037 0.0963 -0.3714 -0.3462 -0.3511 0.1991 0.3377 0.1683 -0.2795 -0.1876 -0.1022 -0.1869 0.0754 0.1178 0.1818 0.1013 0.0954 0.1079 0.1011 0.1047 0.0959 0.0983 0.0970 0.1090 0.2252 0.2155 0.2022 0.1464 0.1381 0.1461 0.1447 0.2450 1.2086 2.0221 2.0698 3.3874 2.8730 3.5684 3.6446 3.9485 3.8426 3.9272 3.9407 3.9246 3.9329 3.6850 3.9111 4.0449 3.9126 3.9637 4.0462 3.8549 1.0150 0.9758 1.0143 1.0090 1.0071 1.0032 1.0051 1.0072 1.0068 1.0100 1.0008 1.0117 0.9866 0.9750 1.0081 1.0165 1.0023 1.0065 0.9668 1.2086 2.0221 2.0698 3.3874 2.8730 3.5684 3.6446 3.9485 3.8426 3.9272 3.9407 3.9246 3.9329 3.6850 3.9111 4.0449 3.9126 3.9637 4.0462 3.8549 1.0150 0.9758 1.0143 1.0090 1.0071 1.0032 1.0051 1.0072 1.0068 1.0100 1.0008 1.0117 0.9866 0.9750 1.0081 1.0165 1.0023 1.0065 0.9668 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 1.0066 0.9886 0.9790 0.9174 1.0038 1.0207 0.8604 1.4061 1.6628 1.3542 1.2089 0.9237 0.9018 0.9080 0.9310 0.9156 0.9218 1.0230 0.9948 0.9931 0.9874 0.9931 0.9896 0.9906 0.9863 0.9968 0.9884 0.9903 0.9344 1.3483 1.3214 0.9436 1.4732 0.9878 1.4353 0.9713 1.3510 0.9792 1.4170 0.9665 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 -0.020438630 -1319.796605744401 39.64154 -35.93437 3.70717 -9.11072 12.71233 3.60162 3.09364 -4.48062 -1.38698 5.35149 13.60241