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:1.9388,1.7572,2.1464;-2.4488,-.3662,-.9239;-1.2256,2.0552,1.1037;-.3787,.1825,.1555;.76,-.5548,-.2969;1.4119,-1.4127,.5942;1.1786,-.4259,-1.6292;-1.661,-.5126,.2131;.9564,-1.6366,2.0122;2.5214,-2.1214,.1351;-3.436,.6686,-.9386;2.2891,-1.1514,-2.0448;-.2774,1.4445,.6423;2.9611,-1.9909,-1.1687;.4682,.4721,-2.5975;.3539,-3.0257,2.2145;-3.0045,1.8173,-1.8345;-4.7393,.0535,-1.414;1.0892,2.1053,.6082;-2.192,-.2022,1.1168;-1.4355,-1.5746,.3022;1.815,-1.5222,2.6777;.2346,-.8811,2.3208;3.0468,-2.7793,.8175;-3.5804,1.0442,.0804;2.6312,-1.0561,-3.0681;3.8291,-2.5428,-1.5066;-.5599,.1515,-2.7625;.4309,1.5085,-2.2552;.9725,.4685,-3.5631;-.515,-3.1865,1.5753;.0325,-3.1567,3.2487;1.0759,-3.8126,1.9923;-2.062,2.2602,-1.514;-2.8929,1.4908,-2.8706;-3.7572,2.6072,-1.8164;-4.6404,-.3577,-2.4209;-5.527,.8075,-1.4403;-5.069,-.7462,-.7489;.952,3.1822,.5462;1.7303,1.7804,-.2061; 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 1700.0390317929 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 [canigo2:06653] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected [canigo2:06653] Set MCA parameter "orte_base_help_aggregate" to 0 to see all help / error messages [canigo2:06653] 3 more processes have sent help message help-mpi-btl-openib-cpc-base.txt / no cpcs for port Smallest eigenvalue 3.040e-06 Time for diagonalization 0.211 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.525 sec Total time needed 0.767 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:1.9388,1.7572,2.1464;-2.4488,-.3662,-.9239;-1.2256,2.0552,1.1037;-.3787,.1825,.1555;.76,-.5548,-.2969;1.4119,-1.4127,.5942;1.1786,-.4259,-1.6292;-1.661,-.5126,.2131;.9563,-1.6366,2.0122;2.5214,-2.1214,.1351;-3.436,.6686,-.9386;2.2891,-1.1514,-2.0448;-.2774,1.4445,.6423;2.9611,-1.9909,-1.1687;.4682,.4721,-2.5975;.3539,-3.0257,2.2145;-3.0045,1.8173,-1.8345;-4.7393,.0535,-1.414;1.0892,2.1053,.6082;-2.192,-.2022,1.1168;-1.4355,-1.5746,.3022;1.815,-1.5222,2.6777;.2346,-.8811,2.3208;3.0468,-2.7793,.8175;-3.5804,1.0442,.0804;2.6312,-1.0561,-3.0681;3.8291,-2.5428,-1.5066;-.5599,.1515,-2.7625;.4309,1.5085,-2.2552;.9725,.4685,-3.5631;-.515,-3.1865,1.5753;.0325,-3.1567,3.2487;1.0759,-3.8126,1.9923;-2.062,2.2602,-1.514;-2.8929,1.4908,-2.8706;-3.7572,2.6072,-1.8164;-4.6404,-.3577,-2.4209;-5.527,.8075,-1.4403;-5.069,-.7462,-.7488;.952,3.1822,.5462;1.7303,1.7804,-.2061; 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 "1-OCTANOL" 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:1.9388,1.7572,2.1464;-2.4488,-.3662,-.9239;-1.2256,2.0552,1.1037;-.3787,.1825,.1555;.76,-.5548,-.2969;1.4119,-1.4127,.5942;1.1786,-.4259,-1.6292;-1.661,-.5126,.2131;.9564,-1.6366,2.0122;2.5214,-2.1214,.1351;-3.436,.6686,-.9386;2.2891,-1.1514,-2.0448;-.2774,1.4445,.6423;2.9611,-1.9909,-1.1687;.4682,.4721,-2.5975;.3539,-3.0257,2.2145;-3.0045,1.8173,-1.8345;-4.7393,.0535,-1.414;1.0892,2.1053,.6082;-2.192,-.2022,1.1168;-1.4355,-1.5746,.3022;1.815,-1.5222,2.6777;.2346,-.8811,2.3208;3.0468,-2.7793,.8175;-3.5804,1.0442,.0804;2.6312,-1.0561,-3.0681;3.8291,-2.5428,-1.5066;-.5599,.1515,-2.7625;.4309,1.5085,-2.2552;.9725,.4685,-3.5631;-.515,-3.1865,1.5753;.0325,-3.1567,3.2487;1.0759,-3.8126,1.9923;-2.062,2.2602,-1.514;-2.8929,1.4908,-2.8706;-3.7572,2.6072,-1.8164;-4.6404,-.3577,-2.4209;-5.527,.8075,-1.4403;-5.069,-.7462,-.7489;.952,3.1822,.5462;1.7303,1.7804,-.2061; 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 2394 GEPOL Volume 2106.1325 GEPOL Surface-area 1179.2012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1250.36835149 1700.03903179 -2950.40738328 -5087.80506648 2137.39768320 -0.02354861 -2496.39892282 1246.03057133 2.00348128 75.999910251823 75.999910251823 151.999820503645 -99.060853500091 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 -2765.1119 -523.5131 -522.8217 -393.5384 -282.9358 -281.7932 -281.3735 -280.9052 -280.7809 -280.1239 -280.0674 -279.7190 -279.5944 -279.5911 -279.5228 -279.3227 -279.1722 -279.0451 -279.0219 -260.3744 -199.2155 -198.9708 -198.9656 -32.1887 -31.5720 -29.1561 -26.6791 -26.6304 -24.9120 -24.5454 -23.9284 -22.9765 -22.8137 -21.8099 -21.6528 -21.3097 -20.4354 -19.7617 -18.9318 -18.5080 -18.0712 -17.2524 -16.9158 -16.5221 -15.9259 -15.7266 -15.3823 -15.0520 -14.8492 -14.8045 -14.5296 -14.3425 -14.1373 -14.0520 -13.8720 -13.7372 -13.4582 -13.2964 -13.0847 -12.9728 -12.8788 -12.6865 -12.2754 -12.1667 -11.9886 -11.8216 -11.5839 -11.5319 -11.3391 -11.1257 -10.8864 -10.3107 -9.9783 -9.8147 -9.0666 -8.9343 1.4560 1.5846 1.6850 3.0933 3.5695 3.7487 3.9589 4.1202 4.3145 4.4489 4.5367 4.8142 4.8956 5.0396 5.1086 5.2327 5.3377 5.4649 5.5011 5.7262 5.8189 6.0072 6.1019 6.2413 6.2646 6.4282 6.5430 6.6461 6.8387 6.8785 6.9481 7.2446 7.3517 7.4682 7.6157 7.7779 7.8195 8.1335 8.2585 8.3228 8.4890 8.6914 8.7895 8.8553 8.9113 9.0055 9.2268 9.4071 9.7198 9.7740 9.8736 10.0177 10.1498 10.2295 10.3708 10.6641 10.7482 10.8503 11.1519 11.1930 11.2865 11.4505 11.5442 11.8712 11.9024 11.9754 12.1971 12.3863 12.4484 12.5613 12.6253 12.8431 12.9633 13.0982 13.1858 13.3139 13.4809 13.5601 13.6011 13.7093 13.8439 13.9197 13.9920 14.0791 14.2799 14.3921 14.4346 14.5173 14.6487 14.8428 15.0166 15.0371 15.1679 15.2290 15.2461 15.3357 15.4295 15.5920 15.7829 15.8458 15.9484 16.1724 16.2530 16.4079 16.4326 16.6227 16.6773 16.8538 16.9236 16.9776 17.3495 17.4752 17.6118 17.7857 17.9165 18.1972 18.3109 18.3482 18.5014 18.7036 18.8562 19.1023 19.3918 19.5454 19.7438 19.9885 20.1178 20.3381 20.3540 20.6424 20.9370 20.9720 21.2841 21.5506 21.6381 21.9234 22.0625 22.2309 22.2906 22.5380 22.7528 22.8405 23.2169 23.5018 23.6603 23.8831 24.0222 24.0955 24.3058 24.6589 24.7315 24.8925 25.1999 25.3394 25.5173 25.5750 25.7448 25.9749 26.1591 26.2479 26.6107 26.8348 27.0198 27.1472 27.3830 27.6454 27.6736 27.7672 28.1080 28.2258 28.4022 28.4878 28.6942 28.7084 28.8472 29.0143 29.2159 29.4790 29.7297 29.8729 30.0487 30.0559 30.2337 30.3248 30.4173 30.6378 30.7298 30.8764 31.0438 31.2494 31.4989 31.5898 31.7667 31.8854 32.0648 32.2096 32.3531 32.6189 32.7503 33.0670 33.1238 33.2835 33.6466 33.7165 33.9078 33.9627 34.0879 34.6101 34.7085 34.7796 34.8945 35.0000 35.2172 35.4357 35.5170 35.9303 36.0931 36.2612 36.4136 36.5386 36.7518 36.8432 36.9575 37.2103 37.3932 37.4978 37.8591 37.9623 38.1330 38.3235 38.5475 38.6747 38.7808 38.8797 39.4640 39.5978 39.7741 39.9153 40.0705 40.1296 40.3266 40.5035 40.5798 40.8466 40.9758 41.1505 41.4047 41.5152 41.6925 41.9081 42.0988 42.2407 42.4355 42.6290 42.7489 42.8394 42.9396 43.1616 43.3217 43.3471 43.5784 43.6809 43.8040 43.9811 44.0672 44.2369 44.4552 44.5728 44.6258 44.9736 45.0768 45.1941 45.4427 45.4969 45.7836 46.0432 46.2611 46.2975 46.3814 46.7362 46.9663 47.0067 47.2267 47.3164 47.5137 47.6404 48.0526 48.2777 48.5255 48.7486 48.9896 49.1474 49.3726 49.5404 49.8448 49.9154 50.1363 50.6626 50.9244 51.1828 51.2964 51.6444 51.8285 52.1793 52.4069 52.5697 53.0662 53.2498 53.5866 54.0007 54.4935 54.5008 54.8327 55.2239 55.5026 55.7601 55.9231 55.9799 56.7573 56.9972 57.2715 57.5016 57.9693 58.0064 58.1355 58.4949 58.6373 58.9327 59.2100 59.2961 59.4282 60.1585 60.4158 60.5561 60.6215 60.8747 61.0229 61.2106 61.5557 61.7197 62.1084 62.5049 62.6542 63.0751 63.3960 63.5837 63.7713 64.1058 64.2096 64.4519 64.7248 65.0648 65.0927 65.3733 65.7293 65.9346 66.1774 66.4022 66.6540 67.1406 67.4894 67.8587 68.2975 68.5907 68.6596 69.0199 69.3439 69.8004 70.0813 70.5020 70.7786 70.8877 71.2946 71.7122 71.8808 72.1951 72.3644 72.5716 72.7249 72.9994 73.1688 73.2110 73.8234 74.0355 74.0483 74.7454 75.0694 75.2211 75.4551 75.4942 75.7643 76.0234 76.2769 76.4761 76.5769 77.0444 77.1513 77.2994 77.4079 77.8446 78.4085 78.6313 78.8610 79.0330 79.0853 79.1243 79.3687 79.5225 79.7024 79.9005 80.0099 80.1798 80.3431 80.4555 80.8542 80.8893 81.0206 81.1581 81.4605 81.5805 81.8394 81.9138 82.0980 82.3140 82.5881 82.8102 82.8634 83.0425 83.2132 83.3500 83.5753 83.6547 83.8458 84.0514 84.2198 84.3989 84.7086 84.9528 85.0873 85.1844 85.3607 85.4661 85.7636 85.8173 85.9873 86.3769 86.4210 86.5749 86.6254 86.8290 86.8685 87.2722 87.3170 87.5433 87.6549 87.8105 87.8411 88.0678 88.2289 88.3738 88.7079 88.9765 89.0922 89.1346 89.4096 89.5320 89.8525 89.9742 90.0961 90.3491 90.5060 90.7013 90.8135 90.8782 90.9999 91.4783 91.5217 91.6094 91.9398 92.1232 92.3161 92.3586 92.4572 92.5955 92.8777 93.0603 93.1433 93.2939 93.4182 93.6119 93.8790 94.0800 94.2197 94.4509 94.5616 94.6890 94.8442 95.0319 95.2651 95.4882 95.6652 95.8420 96.0855 96.4202 96.4960 96.5889 96.8591 97.1194 97.1725 97.1987 97.4145 97.6961 97.8541 97.9883 98.0366 98.2027 98.4687 98.6599 98.8257 99.0007 99.1619 99.3290 99.6242 99.8640 99.9117 99.9747 100.0533 100.1691 100.8553 100.9160 101.0942 101.2697 101.4261 101.7170 101.8724 101.9741 102.2402 102.3565 102.5659 102.7241 102.9542 103.0885 103.3504 103.4163 103.6701 103.8775 104.2279 104.4850 104.7606 105.1934 105.3136 105.4641 105.6309 105.9237 105.9519 106.2154 106.2327 106.3732 106.5808 106.9585 107.2038 107.2858 107.4598 107.5738 107.9593 108.2308 108.3065 108.4498 108.5807 108.7887 108.8504 109.1703 109.4143 109.8255 109.9451 110.2234 110.4094 110.7865 110.8481 111.1305 111.1560 111.4216 111.6593 111.7842 111.9923 112.1003 112.4163 112.6761 112.7420 112.9030 112.9889 113.1594 113.2498 113.6350 113.8096 113.8915 113.9184 114.1872 114.3041 114.4469 114.4806 114.8498 114.9888 115.0845 115.1881 115.3548 115.4466 115.7937 115.8347 115.9914 116.2281 116.3961 116.6373 116.8454 116.9084 117.0225 117.1674 117.2771 117.5742 117.8115 117.9796 118.0819 118.2533 118.6663 118.7688 118.7931 119.2208 119.3496 119.4391 119.5666 120.1648 120.2747 120.4649 120.6562 120.7168 120.8570 120.9560 121.1278 121.3665 121.5746 121.9942 122.5464 122.8237 122.9016 123.2068 123.5256 123.9423 124.1628 124.2807 124.5698 124.9198 125.2529 125.4804 126.0512 126.2976 126.3584 126.5581 126.8207 127.0846 127.6908 128.3923 128.4691 128.7517 129.0054 129.3107 129.4321 129.5966 130.1337 130.3563 130.4772 130.7734 130.9970 131.1781 131.2365 131.5242 131.7191 132.2185 132.2926 132.5476 132.8263 133.0002 133.3274 133.5341 133.9032 134.0133 134.5541 134.7479 134.9305 135.1698 135.3804 135.6759 135.8151 136.1508 136.4725 136.8338 137.1036 137.1891 137.9120 138.3262 138.6208 138.7619 139.0564 139.7216 140.2718 140.4681 140.6539 140.8813 141.4999 141.6939 141.9942 142.3550 142.3787 142.5371 143.3142 143.7331 143.9248 144.2790 144.4593 144.6604 144.9801 145.4890 145.9391 146.1927 146.4373 146.5877 146.6573 146.9664 147.1558 147.4152 147.7736 148.0554 148.5262 148.7067 148.7929 148.9007 149.0010 149.2033 149.5053 149.5942 149.7495 150.0794 150.2081 150.4963 150.5822 151.0354 151.1706 151.5336 151.8336 152.0992 152.4103 152.6803 152.9839 153.3415 153.6082 153.6689 154.1094 154.3920 154.7235 154.8975 155.0143 155.6348 155.9016 156.3832 156.5842 156.9309 157.6280 157.6433 158.0230 158.3257 158.5121 158.6489 158.7237 158.9652 159.2387 159.5558 159.9280 160.0023 160.6381 161.2773 162.8604 164.2323 165.0994 166.0733 166.4825 166.7280 168.4029 169.2195 170.5939 171.5214 174.7106 176.0617 177.6391 177.8648 179.1071 180.9585 183.1247 186.9654 187.5403 189.7987 190.3122 196.4991 197.0266 198.7401 203.0512 205.8567 223.3495 224.0830 226.1198 226.3753 228.2624 296.4436 298.0034 311.0986 621.7348 630.6214 632.7541 633.2529 634.0690 636.1438 637.0496 641.4783 642.7285 644.0436 646.3105 646.6482 648.5861 649.0733 657.6544 700.2273 905.9426 1200.1477 1214.1315 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 -0.152979 -0.386415 -0.482102 0.044368 0.064281 -0.151508 -0.147340 0.086458 -0.159276 -0.080644 0.188409 -0.056604 0.277591 -0.189044 -0.282083 -0.257064 -0.290535 -0.260238 -0.067066 0.121192 0.123726 0.091821 0.075050 0.141139 0.050336 0.138866 0.155774 0.103786 0.094446 0.101713 0.084158 0.094394 0.086058 0.086800 0.089970 0.106912 0.085283 0.085943 0.089888 0.151511 0.143025 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 17.1530 8.3864 8.4821 6.9556 5.9357 6.1515 6.1473 5.9135 6.1593 6.0806 5.8116 6.0566 5.7224 6.1890 6.2821 6.2571 6.2905 6.2602 6.0671 0.8788 0.8763 0.9082 0.9250 0.8589 0.9497 0.8611 0.8442 0.8962 0.9056 0.8983 0.9158 0.9056 0.9139 0.9132 0.9100 0.8931 0.9147 0.9141 0.9101 0.8485 0.8570 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 -0.1530 -0.3864 -0.4821 0.0444 0.0643 -0.1515 -0.1473 0.0865 -0.1593 -0.0806 0.1884 -0.0566 0.2776 -0.1890 -0.2821 -0.2571 -0.2905 -0.2602 -0.0671 0.1212 0.1237 0.0918 0.0750 0.1411 0.0503 0.1389 0.1558 0.1038 0.0944 0.1017 0.0842 0.0944 0.0861 0.0868 0.0900 0.1069 0.0853 0.0859 0.0899 0.1515 0.1430 1.1220 1.9455 2.0169 2.9397 3.6518 3.7666 3.8254 3.9615 3.8819 3.8169 3.8005 3.7990 4.1353 3.9697 3.9532 3.9297 3.9185 3.9463 3.9626 0.9995 1.0006 1.0028 1.0161 0.9984 1.0192 1.0010 0.9914 1.0117 0.9955 1.0100 1.0040 1.0049 1.0040 1.0070 1.0029 1.0087 1.0075 1.0060 1.0087 1.0070 1.0107 1.1220 1.9455 2.0169 2.9397 3.6518 3.7666 3.8254 3.9615 3.8819 3.8169 3.8005 3.7990 4.1353 3.9697 3.9532 3.9297 3.9185 3.9463 3.9626 0.9995 1.0006 1.0028 1.0161 0.9984 1.0192 1.0010 0.9914 1.0117 0.9955 1.0100 1.0040 1.0049 1.0040 1.0070 1.0029 1.0087 1.0075 1.0060 1.0087 1.0070 1.0107 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.9902 1.0092 0.8905 1.8813 0.9282 0.8592 1.2216 1.3375 1.3570 0.9248 1.3777 1.4071 0.9474 0.9992 0.9679 0.9362 0.9876 1.0387 1.4452 0.9790 0.9499 0.9589 0.9891 1.4085 0.9778 0.9738 0.9857 0.9951 0.9886 0.9945 0.9871 0.9974 0.9992 0.9878 0.9909 0.9895 0.9888 0.9892 0.9947 0.9780 0.9884 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 -0.024094727 -1250.392446213505 -17.14869 17.65068 0.50199 -9.12692 8.35591 -0.77101 -12.15758 11.22170 -0.93588 1.31237 3.33577