Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 41 42 S P O O O N N 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 H 1 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.7721,.0943,1.8304;1.9324,-.2689,-.0481;1.895,.9235,-1.0887;.7278,-1.1795,-.6661;3.1955,-1.1104,-.514;-2.5534,-.904,.8136;-2.4831,.4014,-1.1377;-4.5415,.3723,.1461;-4.5569,1.8984,.2963;-5.1535,-.2611,1.3917;-5.3686,-.0261,-1.0817;-3.107,-.077,-.0631;2.53,2.2294,-.9726;-.572,-.7996,-.4612;-1.2927,-1.264,.6211;-1.2269,.0478,-1.3393;1.6712,3.1592,-.1431;3.9609,2.1347,-.4875;3.8448,-2.0878,.3241;3.0428,-3.358,.4595;-4.1521,2.3961,-.5852;-3.9758,2.2219,1.1624;-5.5808,2.2505,.4366;-6.1843,.0801,1.5048;-5.1713,-1.35,1.3332;-4.615,.0131,2.2996;-6.4038,.2975,-.9571;-5.3769,-1.1086,-1.2254;-4.9854,.4312,-1.994;2.5341,2.5809,-2.005;-.848,-1.946,1.3382;-.7292,.4372,-2.2214;1.6628,2.8799,.9098;2.0668,4.1726,-.2197;.6431,3.1785,-.5065;4.0281,1.8004,.5488;4.4135,3.1255,-.5401;4.5571,1.4703,-1.113;4.7982,-2.2788,-.1656;4.0508,-1.645,1.3005;2.8063,-3.7906,-.5127;3.6327,-4.0878,1.0152;2.1146,-3.2019,1.01; 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 1237 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 964 ENuc 2024.6309313503 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 3.798e-05 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.213 sec Total time needed 0.603 sec 16 15 8 8 8 7 7 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 1 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.7721,.0943,1.8304;1.9324,-.2689,-.0481;1.895,.9235,-1.0887;.7278,-1.1795,-.6661;3.1955,-1.1104,-.514;-2.5534,-.904,.8136;-2.4831,.4014,-1.1377;-4.5415,.3723,.1461;-4.5569,1.8984,.2963;-5.1535,-.2611,1.3917;-5.3686,-.0261,-1.0817;-3.107,-.077,-.0631;2.53,2.2294,-.9726;-.5721,-.7996,-.4612;-1.2927,-1.264,.6211;-1.2269,.0478,-1.3393;1.6712,3.1592,-.1431;3.9609,2.1347,-.4875;3.8448,-2.0878,.3241;3.0428,-3.358,.4595;-4.1521,2.3961,-.5852;-3.9758,2.2219,1.1624;-5.5808,2.2505,.4366;-6.1843,.0801,1.5048;-5.1713,-1.35,1.3332;-4.615,.0131,2.2996;-6.4038,.2975,-.9571;-5.3769,-1.1086,-1.2254;-4.9854,.4312,-1.994;2.5341,2.5809,-2.005;-.848,-1.946,1.3382;-.7292,.4372,-2.2214;1.6628,2.8799,.9098;2.0668,4.1726,-.2197;.6431,3.1785,-.5065;4.0281,1.8004,.5488;4.4135,3.1255,-.5401;4.5571,1.4703,-1.113;4.7982,-2.2788,-.1656;4.0508,-1.645,1.3005;2.8063,-3.7906,-.5127;3.6327,-4.0878,1.0152;2.1146,-3.2019,1.01; 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" 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:1.7721,.0943,1.8304;1.9324,-.2689,-.0481;1.895,.9235,-1.0887;.7278,-1.1795,-.6661;3.1955,-1.1104,-.514;-2.5534,-.904,.8136;-2.4831,.4014,-1.1377;-4.5415,.3723,.1461;-4.5569,1.8984,.2963;-5.1535,-.2611,1.3917;-5.3686,-.0261,-1.0817;-3.107,-.077,-.0631;2.53,2.2294,-.9726;-.572,-.7996,-.4612;-1.2927,-1.264,.6211;-1.2269,.0478,-1.3393;1.6712,3.1592,-.1431;3.9609,2.1347,-.4875;3.8448,-2.0878,.3241;3.0428,-3.358,.4595;-4.1521,2.3961,-.5852;-3.9758,2.2219,1.1624;-5.5808,2.2505,.4366;-6.1843,.0801,1.5048;-5.1713,-1.35,1.3332;-4.615,.0131,2.2996;-6.4038,.2975,-.9571;-5.3769,-1.1086,-1.2254;-4.9854,.4312,-1.994;2.5341,2.5809,-2.005;-.848,-1.946,1.3382;-.7292,.4372,-2.2214;1.6628,2.8799,.9098;2.0668,4.1726,-.2197;.6431,3.1785,-.5065;4.0281,1.8004,.5488;4.4135,3.1255,-.5401;4.5571,1.4703,-1.113;4.7982,-2.2788,-.1656;4.0508,-1.645,1.3005;2.8063,-3.7906,-.5127;3.6327,-4.0878,1.0152;2.1146,-3.2019,1.01; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2503 GEPOL Volume 2285.2272 GEPOL Surface-area 1268.6651 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1584.19249507 2024.63093135 -3608.82342642 -6198.66231573 2589.83888930 -0.01845436 -3163.11609406 1578.92359899 2.00333702 85.000123637051 85.000123637051 170.000247274101 -118.043057781328 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2419.4174 -2103.5132 -524.8652 -524.4915 -524.4142 -392.6417 -392.6338 -281.7900 -281.6259 -281.5344 -281.2316 -281.1490 -281.1168 -280.0099 -279.2942 -279.2935 -279.2036 -279.0728 -279.0645 -278.9675 -218.0077 -184.7202 -162.3163 -162.1603 -162.1548 -134.4700 -134.4514 -134.4117 -33.4797 -32.1104 -31.6445 -30.4118 -27.5948 -25.8517 -24.9644 -24.3136 -23.9536 -23.1135 -21.9763 -21.8096 -21.6250 -21.3722 -21.0576 -20.6214 -20.0134 -18.6454 -18.4277 -17.6138 -17.3822 -16.7133 -16.3493 -16.2357 -15.9912 -15.7056 -15.0307 -14.8983 -14.7652 -14.7353 -14.6311 -14.4468 -14.1277 -14.0078 -13.8081 -13.3214 -13.2619 -12.9815 -12.9016 -12.8095 -12.5305 -12.4929 -12.3261 -12.2626 -12.1084 -11.8213 -11.5739 -11.4799 -11.4292 -11.4150 -11.3439 -11.1452 -10.9161 -9.6813 -9.5224 -9.3641 -9.1988 0.7921 1.3496 2.9683 3.2990 3.3361 3.4094 3.7024 3.7551 4.0400 4.2312 4.3939 4.5497 4.6351 4.7750 4.8424 4.9197 4.9848 5.1941 5.2551 5.2889 5.4043 5.5549 5.6231 5.7252 5.8207 5.9481 6.0724 6.1192 6.3666 6.4096 6.4863 6.6799 6.7842 6.8354 6.9169 7.0010 7.0742 7.1412 7.4642 7.6746 7.7136 7.8045 7.9060 8.0591 8.2404 8.4258 8.5362 8.6575 8.7775 8.8686 8.9779 9.1237 9.2066 9.2921 9.5320 9.6220 9.6715 9.8265 9.9507 10.2380 10.2474 10.3127 10.6739 10.8267 11.0629 11.1479 11.2183 11.4147 11.5137 11.6489 11.7524 12.0249 12.1348 12.1953 12.3734 12.5626 12.6022 12.6531 12.9148 13.0688 13.1280 13.1387 13.3596 13.4142 13.5697 13.7645 13.8119 13.9549 13.9882 14.0049 14.0719 14.2004 14.3878 14.4269 14.4853 14.5882 14.7619 14.8242 14.9071 14.9699 15.0887 15.1649 15.1822 15.2294 15.3394 15.3992 15.6370 15.6664 15.8522 16.0183 16.0256 16.2496 16.3809 16.4793 16.6213 16.7328 16.7972 16.8138 17.1158 17.2987 17.4888 17.6477 17.8789 18.0412 18.2425 18.3464 18.5670 18.6456 18.8940 19.0079 19.2767 19.3405 19.4115 19.4973 19.7725 19.9721 20.2660 20.4141 20.5607 20.6556 20.7858 21.1591 21.2135 21.4209 21.6819 21.8400 21.8859 22.1672 22.2914 22.3776 22.8219 22.8772 23.1663 23.3737 23.6385 23.6842 23.9446 24.0155 24.0683 24.2175 24.3220 24.4571 24.5747 24.7073 25.0088 25.1101 25.2008 25.3091 25.5731 25.7016 25.9478 26.1681 26.3168 26.6410 26.8960 27.1386 27.2091 27.3396 27.4927 27.5956 27.7475 27.8221 28.0169 28.1415 28.3741 28.5163 28.5987 28.6142 28.6940 28.8510 28.9119 29.1865 29.3145 29.3725 29.5283 29.8729 30.0851 30.1647 30.3120 30.4199 30.6958 30.7566 30.7999 31.1391 31.3159 31.5759 31.8159 32.1921 32.2507 32.3829 32.6045 32.7616 32.8445 33.0208 33.1823 33.2104 33.2630 33.6274 33.7199 33.7998 33.9121 34.2819 34.3701 34.5270 34.6857 34.7653 34.9184 35.0001 35.1670 35.2955 35.4957 35.6311 35.7941 35.9734 36.4062 36.8182 37.0875 37.2736 37.4865 37.5580 37.9230 37.9818 38.2160 38.3507 38.4206 38.4977 38.5909 38.8752 39.0595 39.2717 39.3856 39.7142 39.8140 40.1473 40.2777 40.3519 40.5494 40.7550 40.9957 41.2397 41.3371 41.4399 41.5450 41.6004 41.8204 42.0116 42.1187 42.2755 42.3021 42.4679 42.5627 42.7447 42.8774 42.9231 43.0641 43.1883 43.2437 43.3393 43.4454 43.6318 43.8079 43.9018 44.0475 44.2017 44.4121 44.4676 44.5445 44.6926 44.8771 44.9233 45.0315 45.4081 45.5574 45.5958 45.6429 45.9361 46.0141 46.0691 46.1379 46.2580 46.3982 46.4655 46.8150 46.8900 47.0273 47.1051 47.4907 47.6026 47.7149 47.9093 48.0130 48.1778 48.2886 48.6521 48.8918 49.0751 49.1463 49.2589 49.3442 49.6323 49.8483 49.9678 50.2846 50.4272 50.6192 50.8602 50.9908 51.1857 51.4089 51.7126 52.1069 52.3846 52.6480 52.8063 53.1582 53.5284 53.8682 54.3822 54.8379 55.1159 55.4843 55.8698 56.2082 56.3383 56.4097 56.7601 56.9843 57.3197 57.3495 57.8201 58.1904 58.5716 58.7796 58.9893 59.0732 59.2983 59.7135 59.9237 59.9899 60.4285 60.7268 60.8344 61.1529 61.4158 61.5849 61.9738 62.2709 62.3839 62.7323 62.9231 63.3842 63.5271 63.5863 64.1676 64.2796 64.6561 65.1421 65.2896 65.7516 66.0805 66.4879 66.7901 67.0600 67.3242 67.6954 68.0365 68.6570 68.8320 69.0075 69.1674 69.2508 69.6300 70.0072 70.3251 70.5876 70.8144 71.0215 71.1231 71.4394 71.5511 71.7254 71.9828 72.2134 72.3268 72.9112 72.9921 73.3640 73.6190 73.8685 73.9307 74.1110 74.2216 74.2990 74.4430 74.8673 75.1628 75.3351 75.5241 76.1645 76.5272 76.7774 76.9943 77.2962 77.4707 77.7874 77.9563 78.0038 78.1790 78.3979 78.6728 78.8844 79.1949 79.4324 79.4441 79.5277 79.6158 79.7063 79.7691 80.2816 80.4351 80.5900 80.6984 80.8346 81.2289 81.2871 81.3511 81.4136 81.5070 81.6072 81.6982 81.8570 82.0067 82.3435 82.4115 82.5332 82.7408 82.8649 82.9707 83.4404 83.7578 83.8471 83.9913 84.2114 84.3462 84.4561 84.7213 84.7510 85.1179 85.2456 85.4127 85.5681 85.7073 85.7739 85.9530 86.1195 86.3420 86.4471 86.5934 86.7538 86.9412 87.0705 87.1927 87.2768 87.7132 87.9142 88.0515 88.1413 88.2716 88.5906 88.6528 89.0243 89.1990 89.2794 89.3737 89.7480 90.0144 90.2979 90.3306 90.5851 90.7350 90.7896 90.9608 91.2149 91.3396 91.4728 91.5836 91.9060 92.0320 92.1718 92.5983 92.8211 93.1216 93.3829 93.4629 93.6581 93.9694 94.1162 94.2129 94.3302 94.4181 94.5086 94.6811 94.8337 94.8824 95.0200 95.3354 95.4646 95.9588 96.1647 96.2895 96.4970 96.6260 96.7314 96.8534 97.0336 97.4300 97.6396 97.8528 98.0024 98.0993 98.4011 98.4337 98.5608 98.7383 98.8074 99.1382 99.3370 99.7123 99.7777 99.8982 100.0136 100.2593 100.4702 100.6518 100.8355 100.8746 101.1651 101.2764 101.3170 101.5450 102.2115 102.2922 102.8246 102.9203 103.0846 103.2319 103.2572 103.4501 103.6130 103.7987 104.1710 104.3359 104.7157 105.2049 105.3594 105.4885 105.6638 105.8850 105.9331 105.9667 106.1042 106.4395 106.5660 106.9818 107.0488 107.1050 107.2565 107.4485 107.8100 107.9527 108.1315 108.4298 108.6317 108.8417 108.9347 109.2228 109.3888 109.6524 109.7333 109.9697 110.1458 110.2460 110.4093 110.9696 111.3884 111.5272 111.6115 111.9809 112.0275 112.1144 112.4613 112.5034 112.6892 112.9095 113.1740 113.2484 113.3332 113.5442 113.7768 113.8458 114.0384 114.1507 114.2717 114.4645 114.7406 114.8578 114.9306 115.1098 115.2036 115.3310 115.5807 115.7419 115.8194 115.8888 116.1878 116.2925 116.4902 116.7139 116.8155 117.0018 117.1564 117.2444 117.3265 117.5016 117.6703 117.7650 118.0513 118.4965 118.5345 118.7591 118.8213 119.3729 119.6674 119.8312 119.8845 120.0626 120.7459 120.8997 121.2382 121.5092 121.7296 121.9556 122.1048 122.2827 122.4907 122.5767 123.1606 123.1810 124.0156 124.1620 124.7915 124.9940 125.0515 125.5840 125.6620 125.7221 125.9017 126.5853 127.0038 127.1498 128.1354 128.4036 128.4640 128.5058 128.5999 128.6098 128.9831 129.0348 129.1062 129.3615 129.5324 129.7871 130.0801 130.4908 130.9848 131.5331 131.6196 131.6506 132.4073 132.5503 132.7005 132.9780 133.1828 133.3508 133.4504 133.6866 133.8661 134.0073 134.2137 134.2476 134.3509 134.4452 134.5937 134.9553 135.1664 135.2497 135.6037 136.2527 136.6455 136.8242 137.0204 137.7490 138.3703 138.5058 139.1545 139.5928 140.1308 140.6863 141.1147 141.2712 141.3924 141.6263 141.9898 142.1265 142.1919 142.4231 142.6467 142.7696 142.9420 143.1336 143.3991 143.6725 143.8800 144.0779 144.3290 144.7431 145.4067 145.4562 145.5264 145.6846 145.9353 146.2762 146.3711 146.5315 147.2233 147.5667 147.7262 147.9966 148.1741 148.2867 148.3770 148.4537 148.5451 148.8367 148.9463 148.9988 149.1244 149.2642 149.3164 149.5223 149.6480 149.8026 149.9949 150.0961 150.2116 150.3585 150.6022 150.8879 151.0645 151.1514 152.1639 152.2607 152.5212 152.5411 152.5835 152.8560 153.5047 153.6627 153.7911 154.0513 154.3330 154.4485 154.6674 154.7842 155.0069 155.1233 155.3621 155.9175 156.0557 156.6749 157.0019 157.1945 157.2782 157.9548 158.1961 158.2682 158.5116 158.5567 158.6933 159.1304 159.2115 159.9478 160.0746 160.3554 160.6294 161.1717 161.6301 162.5135 163.4572 163.7186 165.0027 166.7920 168.3146 168.4567 169.7856 170.4472 173.0106 173.6933 174.8023 175.6915 179.2922 180.2533 181.9236 182.3288 183.5033 184.8044 185.4747 187.1864 187.7349 188.0565 188.5239 189.9256 190.5126 191.2726 191.6437 192.7495 194.8844 196.2884 198.7570 198.8858 200.1226 201.4614 204.3357 216.3752 228.8926 232.7441 248.0119 248.5113 259.3089 444.3593 524.0413 626.1073 628.1321 629.5177 635.9687 636.5236 638.0093 645.1947 646.0688 646.1050 646.7429 648.3020 649.2591 651.7313 887.5591 894.9542 1203.9215 1207.3724 1207.9126 -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 41 42 S P O O O N N 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 H -0.437709 0.755784 -0.350732 -0.357170 -0.343162 -0.344942 -0.391046 0.289960 -0.337902 -0.318476 -0.337644 0.250322 0.160550 0.221098 -0.004795 -0.002434 -0.274273 -0.273611 0.036367 -0.234582 0.096278 0.103674 0.096096 0.097671 0.093016 0.092074 0.095520 0.103133 0.096046 0.085271 0.136665 0.140020 0.089064 0.103092 0.099903 0.088076 0.102552 0.105596 0.109519 0.093870 0.091453 0.098410 0.077399 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 S P O O O N N 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 H 16.4377 14.2442 8.3507 8.3572 8.3432 7.3449 7.3910 5.7100 6.3379 6.3185 6.3376 5.7497 5.8394 5.7789 6.0048 6.0024 6.2743 6.2736 5.9636 6.2346 0.9037 0.8963 0.9039 0.9023 0.9070 0.9079 0.9045 0.8969 0.9040 0.9147 0.8633 0.8600 0.9109 0.8969 0.9001 0.9119 0.8974 0.8944 0.8905 0.9061 0.9085 0.9016 0.9226 16.0000 15.0000 8.0000 8.0000 8.0000 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 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 1.0000 -0.4377 0.7558 -0.3507 -0.3572 -0.3432 -0.3449 -0.3910 0.2900 -0.3379 -0.3185 -0.3376 0.2503 0.1606 0.2211 -0.0048 -0.0024 -0.2743 -0.2736 0.0364 -0.2346 0.0963 0.1037 0.0961 0.0977 0.0930 0.0921 0.0955 0.1031 0.0960 0.0853 0.1367 0.1400 0.0891 0.1031 0.0999 0.0881 0.1026 0.1056 0.1095 0.0939 0.0915 0.0984 0.0774 1.9786 5.5085 2.1296 2.0962 2.1136 3.0815 3.0437 3.6350 3.9326 3.9268 3.9314 3.9542 3.8562 3.7283 4.1111 4.1194 3.9321 3.8936 3.8493 3.9105 1.0174 1.0028 1.0029 1.0026 1.0123 1.0128 1.0031 1.0026 1.0183 0.9917 1.0102 1.0113 1.0160 1.0077 1.0059 1.0218 1.0077 1.0099 0.9916 1.0117 1.0066 1.0091 1.0136 1.9786 5.5085 2.1296 2.0962 2.1136 3.0815 3.0437 3.6350 3.9326 3.9268 3.9314 3.9542 3.8562 3.7283 4.1111 4.1194 3.9321 3.8936 3.8493 3.9105 1.0174 1.0028 1.0029 1.0026 1.0123 1.0128 1.0031 1.0026 1.0183 0.9917 1.0102 1.0113 1.0160 1.0077 1.0059 1.0218 1.0077 1.0099 0.9916 1.0117 1.0066 1.0091 1.0136 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.7815 1.2269 1.0793 1.2149 0.8401 0.8777 0.8567 1.4741 1.5141 1.3840 1.5379 0.9073 0.9319 0.9059 0.9647 0.9904 0.9871 0.9917 0.9997 0.9897 0.9899 0.9917 0.9875 0.9910 0.9750 0.9592 0.9809 1.3811 1.3836 0.9973 0.9897 0.9741 0.9858 0.9945 0.9730 0.9807 0.9946 0.9650 0.9779 0.9905 0.9869 0.9840 0.9803 0 1 1 2 1 3 1 4 2 12 3 13 4 18 5 11 5 14 6 11 6 15 7 8 7 9 7 10 7 11 8 20 8 21 8 22 9 23 9 24 9 25 10 26 10 27 10 28 12 16 12 17 12 29 13 14 13 15 14 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 38 18 39 19 40 19 41 19 42 -0.021550676 -1584.214045748243 -11.71045 13.27171 1.56127 7.81923 -7.64383 0.17540 0.62371 -1.34888 -0.72517 1.73037 4.39826