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 S P O O O 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 1 2 3 3 3 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 6 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9532,-.2205,.2061;2.0871,.1836,.1471;.813,.7625,-.6729;3.2018,1.2366,-.3055;1.9131,.0871,1.6154;2.4301,-1.207,-.6345;3.33,-2.2334,-.1078;4.2302,-2.7414,-1.222;2.5473,-3.3596,.5515;-.5002,.4561,-.4118;-2.7898,1.2222,-.5527;-1.4316,1.4308,-.7408;3.5394,2.3745,.5088;-.9176,-.7506,.1213;-3.2167,-.0012,-.0088;-2.2747,-.9685,.3197;-3.7718,2.2909,-.9223;2.4309,3.3954,.6077;-5.0791,-1.8466,.9657;3.9615,-1.7625,.6501;1.9995,-1.3956,-1.5298;4.8189,-1.9318,-1.6549;4.921,-3.4968,-.8463;3.6428,-3.1993,-2.0217;1.9414,-2.9817,1.3758;3.2195,-4.1199,.9531;1.882,-3.8454,-.1659;-1.0896,2.3719,-1.1557;3.8449,2.0364,1.501;4.4144,2.8101,.0277;-.2193,-1.5381,.3726;-2.5761,-1.9193,.7368;-4.3584,2.6149,-.0594;-3.2654,3.1675,-1.3235;-4.4808,1.9451,-1.6783;2.099,3.7277,-.3763;1.569,3.0204,1.1607;2.8058,4.268,1.1446;-4.5688,-1.8896,1.927;-4.7108,-2.6374,.3136;-6.1415,-2.0162,1.137; 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 1177 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 919 ENuc 1809.9210262725 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 5.189e-06 Time for diagonalization 0.260 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.131 sec Total time needed 0.401 sec 16 15 8 8 8 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 1 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9532,-.2205,.2061;2.0871,.1836,.1471;.813,.7625,-.6729;3.2018,1.2366,-.3055;1.9131,.0871,1.6154;2.4301,-1.207,-.6345;3.33,-2.2334,-.1078;4.2302,-2.7414,-1.222;2.5473,-3.3596,.5515;-.5002,.4561,-.4118;-2.7898,1.2222,-.5527;-1.4316,1.4308,-.7408;3.5394,2.3745,.5088;-.9176,-.7506,.1213;-3.2167,-.0012,-.0088;-2.2747,-.9685,.3197;-3.7718,2.2909,-.9223;2.4309,3.3954,.6077;-5.0791,-1.8466,.9657;3.9615,-1.7625,.6501;1.9995,-1.3956,-1.5298;4.8189,-1.9318,-1.6549;4.921,-3.4968,-.8463;3.6428,-3.1993,-2.0217;1.9414,-2.9817,1.3758;3.2195,-4.1199,.9531;1.882,-3.8454,-.1659;-1.0896,2.3719,-1.1557;3.8449,2.0364,1.501;4.4144,2.8101,.0277;-.2193,-1.5381,.3726;-2.5761,-1.9193,.7368;-4.3584,2.6149,-.0594;-3.2654,3.1675,-1.3235;-4.4808,1.9451,-1.6783;2.099,3.7277,-.3763;1.569,3.0204,1.1607;2.8058,4.268,1.1446;-4.5688,-1.8896,1.927;-4.7108,-2.6374,.3136;-6.1415,-2.0162,1.137; 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" 281.1827609999998 AuxInfo=1/0/N:18,8,9,17,19,13,14,16,12,7,11,10,15,6,5,4,3,2,1/E:(2,3)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,15.1,18.4/rA:41nSP4OOO1NCCCC3C3C3CC3C3C3CCCHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s2;s6;s7;s7;s3;;s10s11;s4;s10;s1s11;s14s15;s11;s13;s1;s7;s6;s8;s8;s8;s9;s9;s9;s12;s13;s13;s14;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;/rC:-4.9532,-.2205,.2061;2.0871,.1836,.1471;.813,.7625,-.6729;3.2018,1.2366,-.3055;1.9131,.0871,1.6154;2.4301,-1.207,-.6345;3.33,-2.2334,-.1078;4.2302,-2.7414,-1.222;2.5473,-3.3596,.5515;-.5002,.4561,-.4118;-2.7898,1.2222,-.5527;-1.4316,1.4308,-.7408;3.5394,2.3745,.5088;-.9176,-.7506,.1213;-3.2167,-.0012,-.0088;-2.2747,-.9685,.3197;-3.7718,2.2909,-.9223;2.4309,3.3954,.6077;-5.0791,-1.8466,.9657;3.9615,-1.7625,.6501;1.9995,-1.3956,-1.5298;4.8189,-1.9318,-1.6549;4.921,-3.4968,-.8463;3.6428,-3.1993,-2.0217;1.9414,-2.9817,1.3758;3.2195,-4.1199,.9531;1.882,-3.8454,-.1659;-1.0896,2.3719,-1.1557;3.8449,2.0364,1.501;4.4144,2.8101,.0277;-.2193,-1.5381,.3726;-2.5761,-1.9193,.7368;-4.3584,2.6149,-.0594;-3.2654,3.1675,-1.3235;-4.4808,1.9451,-1.6783;2.099,3.7277,-.3763;1.569,3.0204,1.1607;2.8058,4.268,1.1446;-4.5688,-1.8896,1.927;-4.7108,-2.6374,.3136;-6.1415,-2.0162,1.137; 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 2428 GEPOL Volume 2159.8435 GEPOL Surface-area 1231.1756 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1528.85302569 1809.92102627 -3338.77405196 -5696.26178538 2357.48773342 -0.03023387 -3052.55373228 1523.70070659 2.00338145 81.000087891068 81.000087891068 162.000175782136 -113.006478395540 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.4585 -2102.7880 -524.5768 -524.1263 -522.4242 -392.5377 -281.5765 -281.0775 -280.7041 -280.5730 -280.1749 -280.1064 -279.8497 -279.7635 -279.6899 -279.3591 -279.2188 -279.1660 -279.0749 -218.9690 -184.0169 -163.2954 -163.1824 -163.0566 -133.7915 -133.7427 -133.6979 -32.9931 -31.6675 -29.6710 -27.9727 -27.0276 -25.0323 -24.3747 -24.2119 -23.6709 -23.2193 -21.9128 -21.7387 -21.2441 -20.5006 -19.7866 -19.2255 -18.9827 -18.2539 -17.5196 -16.8427 -16.3783 -15.9865 -15.7743 -15.5664 -15.1090 -14.8314 -14.8101 -14.6634 -14.4502 -14.1474 -14.0661 -13.9368 -13.8566 -13.8275 -13.3386 -13.1496 -13.0284 -12.9179 -12.8813 -12.7080 -12.5157 -12.1754 -12.0551 -11.9129 -11.7016 -11.6211 -11.4438 -11.2334 -11.0091 -10.8779 -10.0996 -9.5798 -9.2667 -7.8254 1.6207 1.8085 3.0569 3.0904 3.6058 3.7483 3.7544 4.0991 4.3080 4.4588 4.5558 4.5757 4.7956 4.9352 5.0601 5.2122 5.2714 5.3384 5.4273 5.4774 5.6290 5.6792 5.7500 5.7735 5.8771 5.9860 6.1240 6.2569 6.4635 6.5156 6.5680 6.7538 6.8186 6.9434 7.0708 7.2626 7.5703 7.7720 7.8332 7.9531 8.0437 8.1461 8.4295 8.5064 8.5165 8.7307 8.7859 8.8086 8.9122 9.1122 9.2202 9.3229 9.5015 9.6020 9.6939 9.9058 10.2292 10.3355 10.4727 10.6679 10.9190 10.9911 11.1624 11.3254 11.4682 11.6987 11.7635 11.8093 11.9801 12.2316 12.3166 12.3590 12.6134 12.6756 12.8512 12.9505 13.0121 13.1206 13.3122 13.3580 13.4601 13.6120 13.7046 13.7984 13.8973 14.1137 14.2044 14.2312 14.3140 14.4248 14.5373 14.6664 14.6941 14.7453 14.8806 14.9897 15.0888 15.2048 15.2739 15.3127 15.3714 15.5076 15.6389 15.7024 15.7738 15.9467 16.1313 16.2279 16.3196 16.4695 16.8794 17.0283 17.1293 17.3219 17.6008 17.6665 17.8431 17.9770 18.1278 18.3462 18.4976 18.6178 18.9089 18.9742 19.2737 19.4056 19.6686 19.8311 20.0651 20.1635 20.2650 20.4307 20.7754 20.9068 21.1449 21.3221 21.4369 21.6488 21.6646 21.8753 22.1056 22.3147 22.4848 22.6438 22.9716 23.1372 23.3295 23.3823 23.4590 23.7649 24.0670 24.2626 24.4432 24.5728 24.7622 24.9244 25.1123 25.2142 25.4240 25.6298 25.8447 25.8674 26.0788 26.2447 26.5308 26.5732 26.6718 26.8253 26.9494 27.0729 27.2741 27.3733 27.5743 27.6590 27.7582 27.8049 28.1678 28.2602 28.4147 28.5056 28.6241 28.7892 28.9344 29.0296 29.1264 29.3082 29.7297 29.8784 30.1073 30.1641 30.1814 30.5638 30.6651 30.8869 31.1722 31.2034 31.3048 31.5719 31.6764 31.8964 32.0682 32.1350 32.3475 32.4892 32.6677 32.9924 33.2544 33.4679 33.5153 33.6393 33.7767 34.0004 34.2334 34.3826 34.5701 34.6001 34.7344 34.8064 34.9966 35.1220 35.5125 35.6835 35.9114 36.0907 36.2386 36.4138 36.5401 36.8231 37.0369 37.0877 37.3392 37.7273 37.8416 37.8660 38.0812 38.2966 38.6080 38.8245 38.9092 39.1331 39.2626 39.4590 39.5201 39.5773 39.8567 39.9584 40.1811 40.3931 40.5412 40.7230 41.0076 41.1289 41.2809 41.4418 41.5148 41.7047 41.8784 42.0142 42.0555 42.1162 42.2556 42.3683 42.4482 42.5727 42.7479 42.8117 42.9119 43.0538 43.2671 43.4400 43.5249 43.6647 43.7369 43.9242 44.0025 44.1985 44.3754 44.5459 44.7331 44.8962 45.0419 45.2199 45.4506 45.5543 45.6393 45.8460 45.9963 46.1366 46.2842 46.4346 46.4838 46.5488 47.0604 47.1449 47.2803 47.2833 47.7742 47.7877 47.8468 48.3635 48.4988 48.7472 49.0405 49.1941 49.5233 49.9108 50.0937 50.2298 50.4558 50.7233 50.9465 51.1478 51.1991 51.8637 52.5099 52.6631 52.8854 52.9654 53.4184 53.6757 54.2212 54.2716 54.7423 55.0323 55.3059 55.8846 56.1276 56.1713 56.6564 56.8655 57.0550 57.2290 57.2510 57.6366 57.8364 58.0194 58.2606 58.4409 58.7131 59.0883 59.1521 59.3093 59.8421 60.2677 60.5375 60.8245 60.9640 61.5305 61.6276 61.8564 62.1121 62.4341 62.6605 62.9681 63.4842 63.7178 64.0573 64.2175 64.5785 64.7472 64.8741 64.9222 65.6548 65.9402 66.1584 66.3854 66.9353 67.5796 67.8954 68.1249 68.2025 68.6273 68.9354 69.4168 69.9704 70.0654 70.5637 70.9942 71.0132 71.1644 71.4326 71.6384 71.9091 72.1314 72.1923 72.3857 72.5362 72.7502 73.1298 73.4422 73.5290 73.8217 74.3556 74.6398 74.7590 75.1719 75.4006 75.5438 76.1550 76.3384 76.4761 76.9549 77.1804 77.6132 77.8231 78.0535 78.2183 78.3541 78.6927 78.8244 78.9186 79.1475 79.2472 79.3165 79.5836 79.6735 79.8096 79.8893 80.2153 80.3942 80.6966 80.8907 81.0113 81.0874 81.3869 81.5374 81.5614 81.9858 82.0972 82.2294 82.2850 82.6471 82.6935 82.8868 82.9970 83.1624 83.4351 83.5314 83.7227 83.8932 84.0916 84.2761 84.3266 84.4535 84.5528 84.7397 84.9518 85.1475 85.2988 85.3254 85.4995 85.5911 85.8576 86.0642 86.1989 86.2812 86.4338 86.5541 86.6213 86.9077 87.0403 87.3269 87.4301 87.7630 87.8903 88.1142 88.2116 88.4204 88.6221 88.7883 89.0306 89.1986 89.3232 89.4210 89.6406 89.8569 89.9876 90.2275 90.3903 90.5376 90.9141 91.0376 91.1169 91.2557 91.4716 91.5847 91.7405 92.1346 92.3394 92.6176 92.8029 92.9374 93.1927 93.2217 93.3551 93.6445 93.7110 93.8171 93.9290 94.1933 94.4130 94.5822 94.8445 94.8960 95.4750 95.4981 95.8026 95.8207 95.9395 96.4043 96.7246 96.9492 97.0750 97.2591 97.4213 97.5845 97.7646 97.8662 98.2173 98.3509 98.4250 98.6574 98.7907 99.1240 99.2579 99.4293 99.5979 99.7850 99.9289 99.9979 100.2587 100.3593 100.5923 100.7447 100.8872 100.9911 101.1019 101.3599 101.5805 101.7275 102.0756 102.5487 102.7855 102.8655 102.9847 103.3082 103.3597 103.7255 104.0338 104.3213 104.3941 104.7314 105.1144 105.5988 105.7627 105.8498 105.9853 106.3549 106.4705 106.7378 106.8983 107.2179 107.3474 107.5218 107.5871 107.8130 107.9523 108.0455 108.1837 108.4510 108.5650 108.7621 108.9027 109.2337 109.6177 109.7700 109.9207 110.0940 110.1815 110.4557 110.8733 111.2683 111.3907 111.4273 111.6733 111.9479 112.0482 112.1852 112.3036 112.3668 112.4424 112.7731 112.9511 113.0949 113.4302 113.6386 113.6623 113.7076 113.9249 113.9737 114.0849 114.3035 114.4623 114.5311 114.9329 115.1305 115.2003 115.4606 115.6093 115.6604 115.7957 115.8603 116.1717 116.2551 116.3049 116.5200 116.6732 117.0642 117.1533 117.3355 117.6495 117.7687 118.0211 118.2616 118.4049 118.7296 119.0736 119.1100 119.5441 119.8735 119.9295 120.0104 120.2342 120.5409 120.8582 120.9650 121.3241 121.4758 121.7227 121.7954 122.0390 122.5580 122.8523 123.3298 123.4916 123.8493 124.2016 124.3190 124.5998 125.1038 125.7263 126.0560 126.3519 126.4828 126.6069 126.8003 127.0533 127.2992 127.5654 128.4909 128.5341 128.7643 129.1125 129.1474 129.3097 129.5826 129.7321 130.3227 130.9186 131.6039 131.6516 132.0243 132.1579 132.3184 132.6358 133.0994 133.3597 133.4080 133.8163 133.9793 134.2763 134.3907 135.0272 135.3638 135.7325 136.1788 136.3281 136.5617 136.7054 136.7577 137.2643 137.5633 137.7550 138.4132 138.6566 139.7021 140.7641 141.0044 141.2918 141.3699 141.5764 141.6829 141.7124 141.8318 142.2251 142.5735 142.7550 142.8965 143.2656 143.4456 143.5409 143.6019 143.7497 143.7943 144.2136 144.4651 144.8169 145.4527 145.6466 145.8974 145.9961 146.1367 146.3620 146.6768 146.7831 147.3657 147.7987 147.8255 147.9373 148.0180 148.1488 148.2266 148.5298 148.5759 148.8643 148.9658 149.0023 149.0650 149.1755 149.5124 149.6911 149.7937 150.3835 150.5189 150.7425 151.0455 151.2901 151.7868 152.2302 152.4278 153.0372 153.1429 153.2763 153.6343 154.1225 154.2713 154.6016 154.7233 154.8265 155.2031 155.3796 155.7167 155.9922 156.2369 156.4995 156.5550 156.8218 157.0493 157.6258 157.8594 157.9820 158.5035 158.8473 159.2366 159.6922 160.4440 160.6574 161.9715 163.2366 164.1052 164.4137 166.4565 167.5372 168.4000 169.8387 171.1355 172.3557 175.2353 176.7702 177.4166 178.9534 179.7862 180.8243 182.7243 183.9475 184.1137 186.0381 187.4733 187.5818 187.7114 188.0724 190.6881 191.0034 191.2891 191.6838 193.0274 194.4531 195.4320 199.1266 200.6088 201.7525 201.9832 203.9726 228.5411 231.1576 238.3425 246.2373 260.0544 263.7596 473.1164 552.6062 613.1128 629.5528 631.8180 633.3975 634.9386 636.2795 637.2270 641.0702 645.9235 646.7308 648.0267 648.3153 653.9771 897.5270 1196.7703 1204.6524 1209.2915 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 S P O O O 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 -0.074819 0.869592 -0.349139 -0.374229 -0.636215 -0.266207 0.103018 -0.264001 -0.277074 0.214823 0.004921 -0.141572 0.036641 -0.182449 -0.006380 -0.211932 -0.228642 -0.254428 -0.276541 0.063756 0.163201 0.095250 0.087042 0.087391 0.088537 0.098529 0.084761 0.129755 0.091887 0.103140 0.137185 0.140954 0.102115 0.093486 0.100894 0.087723 0.086270 0.098730 0.121356 0.120196 0.132477 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 S P O O O 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 16.0748 14.1304 8.3491 8.3742 8.6362 7.2662 5.8970 6.2640 6.2771 5.7852 5.9951 6.1416 5.9634 6.1824 6.0064 6.2119 6.2286 6.2544 6.2765 0.9362 0.8368 0.9048 0.9130 0.9126 0.9115 0.9015 0.9152 0.8702 0.9081 0.8969 0.8628 0.8590 0.8979 0.9065 0.8991 0.9123 0.9137 0.9013 0.8786 0.8798 0.8675 16.0000 15.0000 8.0000 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 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 -0.0748 0.8696 -0.3491 -0.3742 -0.6362 -0.2662 0.1030 -0.2640 -0.2771 0.2148 0.0049 -0.1416 0.0366 -0.1824 -0.0064 -0.2119 -0.2286 -0.2544 -0.2765 0.0638 0.1632 0.0952 0.0870 0.0874 0.0885 0.0985 0.0848 0.1298 0.0919 0.1031 0.1372 0.1410 0.1021 0.0935 0.1009 0.0877 0.0863 0.0987 0.1214 0.1202 0.1325 2.3809 5.5302 2.1170 2.0767 1.9316 3.0849 3.8790 3.9384 3.9008 3.8189 3.7310 3.9173 3.8707 3.9890 3.9125 3.9649 3.8904 3.8959 3.9921 1.0140 1.0237 1.0095 1.0059 1.0027 1.0153 1.0092 1.0073 1.0114 1.0039 0.9916 1.0079 1.0024 1.0006 1.0076 0.9992 1.0064 1.0151 1.0090 0.9954 0.9945 1.0000 2.3809 5.5302 2.1170 2.0767 1.9316 3.0849 3.8790 3.9384 3.9008 3.8189 3.7310 3.9173 3.8707 3.9890 3.9125 3.9649 3.8904 3.8959 3.9921 1.0140 1.0237 1.0095 1.0059 1.0027 1.0153 1.0092 1.0073 1.0114 1.0039 0.9916 1.0079 1.0024 1.0006 1.0076 0.9992 1.0064 1.0151 1.0090 0.9954 0.9945 1.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.2136 1.0599 1.0822 1.1961 1.8411 1.2110 0.9745 0.8788 0.8850 0.9608 0.9554 0.9517 1.0073 0.9950 0.9938 0.9817 0.9921 0.9934 0.9859 1.3981 1.3767 1.4449 1.3053 0.9555 0.9783 0.9553 1.0004 0.9792 1.4624 0.9551 1.3547 0.9712 0.9843 0.9910 0.9818 0.9860 0.9828 0.9828 0.9770 0.9770 0.9681 0 14 0 18 1 2 1 3 1 4 1 5 2 9 3 12 5 6 5 20 6 7 6 8 6 19 7 21 7 22 7 23 8 24 8 25 8 26 9 11 9 13 10 11 10 14 10 16 11 27 12 17 12 28 12 29 13 15 13 30 14 15 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 38 18 39 18 40 -0.018575734 -1528.871601421578 7.64287 -7.32232 0.32055 -6.45229 5.62808 -0.82421 0.17996 -1.14890 -0.96894 1.31184 3.33442