Orca 5.0.4 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 S S P O O O N N N 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 1 1 2 3 3 3 4 4 4 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 6 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.4689,1.5443,-1.365;3.4348,.9752,1.2197;1.9621,.265,.208;2.1369,-1.2005,-.4106;.5565,.1414,.9525;-.9325,-1.6811,-1.174;-1.0851,.5683,-1.4859;-1.6686,1.7656,-1.3012;-2.6563,1.8919,-.5566;.1363,.6529,-2.247;-2.6258,-.4761,-.032;-1.4904,-.6323,-.9222;-3.1651,.8003,.1223;-3.1511,-1.5515,.6835;-4.2385,1.01,.99;3.412,-1.7472,-.7957;.415,-.3823,2.2906;-4.2025,-1.3353,1.5498;-4.7463,-.0556,1.7008;3.9757,-1.1169,-2.0449;.6555,-1.8688,2.3799;.4616,-.3404,-2.5385;-.0359,1.2381,-3.1495;-2.7291,-2.5404,.5658;-4.6483,2.0056,1.0959;4.1097,-1.6538,.039;3.2157,-2.807,-.9523;1.081,.1664,2.96;-.6103,-.1393,2.5662;-4.6135,-2.1615,2.114;-5.5751,.0972,2.3792;4.2513,-.0734,-1.8923;4.8806,-1.6563,-2.328;3.2777,-1.177,-2.8801;1.7032,-2.1314,2.2353;.3701,-2.2047,3.3776;.0527,-2.4191,1.6573; 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 1211 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 180 Dim 908 ENuc 2328.2747479808 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 7.281e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.341 sec Total time needed 0.733 sec 16 16 15 8 8 8 7 7 7 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 1 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.4689,1.5443,-1.365;3.4348,.9752,1.2197;1.9621,.265,.208;2.1369,-1.2005,-.4106;.5565,.1414,.9525;-.9325,-1.6811,-1.174;-1.0851,.5683,-1.4859;-1.6686,1.7656,-1.3012;-2.6563,1.8919,-.5566;.1363,.6529,-2.247;-2.6258,-.4761,-.032;-1.4904,-.6323,-.9222;-3.1651,.8003,.1223;-3.1511,-1.5515,.6835;-4.2385,1.01,.99;3.412,-1.7472,-.7957;.415,-.3823,2.2906;-4.2025,-1.3353,1.5498;-4.7463,-.0556,1.7008;3.9757,-1.1169,-2.0449;.6555,-1.8688,2.3799;.4616,-.3404,-2.5385;-.0359,1.2381,-3.1495;-2.7291,-2.5404,.5658;-4.6483,2.0056,1.0959;4.1097,-1.6537,.039;3.2157,-2.807,-.9523;1.081,.1664,2.96;-.6103,-.1393,2.5662;-4.6135,-2.1615,2.114;-5.5751,.0972,2.3792;4.2513,-.0734,-1.8923;4.8806,-1.6563,-2.328;3.2777,-1.177,-2.8801;1.7032,-2.1314,2.2353;.3701,-2.2047,3.3776;.0528,-2.4191,1.6573; 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" 329.2504609999998 AuxInfo=1/0/N:20,21,16,17,18,19,14,15,10,11,13,12,9,8,7,6,4,5,3,2,1/E:(1,2)(3,4)(17,18)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.2,14.2,16.1,19.4,20.1/rA:37nSS1P4OOO1NN2N2CC3C3C3C3C3CCC3C3CCHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;s7;s8;s1s7;;s6s7s11;s9s11;s11;s13;s4;s5;s14;s15s18;s16;s17;s10;s10;s14;s15;s16;s16;s17;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:1.4689,1.5443,-1.365;3.4348,.9752,1.2197;1.9621,.265,.208;2.1369,-1.2005,-.4106;.5565,.1414,.9525;-.9325,-1.6811,-1.174;-1.0851,.5683,-1.4859;-1.6686,1.7656,-1.3012;-2.6563,1.8919,-.5566;.1363,.6529,-2.247;-2.6258,-.4761,-.032;-1.4904,-.6323,-.9222;-3.1651,.8003,.1223;-3.1511,-1.5515,.6835;-4.2385,1.01,.99;3.412,-1.7472,-.7957;.415,-.3823,2.2906;-4.2025,-1.3353,1.5498;-4.7463,-.0556,1.7008;3.9757,-1.1169,-2.0449;.6555,-1.8688,2.3799;.4616,-.3404,-2.5385;-.0359,1.2381,-3.1495;-2.7291,-2.5404,.5658;-4.6483,2.0056,1.0959;4.1097,-1.6538,.039;3.2157,-2.807,-.9523;1.081,.1664,2.96;-.6103,-.1393,2.5662;-4.6135,-2.1615,2.114;-5.5751,.0972,2.3792;4.2513,-.0734,-1.8923;4.8806,-1.6563,-2.328;3.2777,-1.177,-2.8801;1.7032,-2.1314,2.2353;.3701,-2.2047,3.3776;.0527,-2.4191,1.6573; 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 2127 GEPOL Volume 2383.2017 GEPOL Surface-area 1246.8564 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1994.76707737 2328.27474798 -4323.04182535 -7373.61781227 3050.57598692 -0.02987637 -3983.84355040 1989.07647303 2.00286093 90.000065307208 90.000065307208 180.000130614417 -136.741699061766 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 2.0000 2.0000 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 -2420.9242 -2419.4342 -2103.1571 -524.4238 -524.4209 -523.0970 -395.3257 -395.1555 -394.0342 -283.2912 -281.8857 -281.2740 -281.2258 -281.1946 -280.6286 -280.3029 -280.2689 -280.2211 -280.2162 -279.2740 -279.2729 -219.4692 -218.0185 -184.4280 -163.7868 -163.6850 -163.5495 -162.3236 -162.1726 -162.1682 -134.1593 -134.1543 -134.1208 -33.7388 -32.6747 -32.0754 -31.5662 -29.3785 -27.4195 -25.3559 -25.0815 -24.5706 -24.0757 -23.7913 -23.1607 -22.4251 -22.0016 -21.0434 -20.6955 -20.2148 -19.9721 -18.9528 -17.9825 -17.7036 -17.1337 -17.0117 -16.7781 -16.3698 -16.0483 -15.9786 -15.5303 -15.3152 -15.1350 -14.8822 -14.7974 -14.7098 -14.6422 -14.1136 -14.0458 -13.5669 -13.5004 -13.3902 -13.0177 -12.9558 -12.8692 -12.6277 -12.5159 -12.2960 -11.7205 -11.5297 -11.2907 -11.0082 -10.8641 -10.7484 -9.9466 -9.9167 -9.8168 -9.4304 -9.2576 -9.1739 -0.1702 0.2773 2.1578 2.2293 2.3715 2.9484 3.1185 3.5586 3.6672 3.7749 3.8821 4.0720 4.2605 4.5137 4.7083 4.9027 4.9193 5.0783 5.1291 5.2754 5.4734 5.4804 5.6420 5.6916 5.8434 5.9239 6.1904 6.2701 6.5341 6.6506 6.8055 7.0244 7.0839 7.1959 7.3692 7.4349 7.6253 7.7401 7.8444 8.0094 8.1082 8.2047 8.2419 8.4231 8.4579 8.5564 8.7197 8.9457 9.0068 9.1614 9.3439 9.5496 9.6034 9.6979 9.7814 10.0333 10.1607 10.2120 10.3491 10.3940 10.5488 10.6760 10.8827 11.1538 11.2503 11.5192 11.6151 11.6499 11.8398 11.8901 11.9634 12.2105 12.4429 12.5742 12.7693 12.8295 13.0143 13.1587 13.2305 13.3527 13.4312 13.4843 13.5547 13.7065 13.7692 13.8406 14.0267 14.0641 14.2073 14.2487 14.3786 14.5162 14.5876 14.6621 14.7477 14.9828 15.1225 15.3035 15.3265 15.4107 15.5091 15.6114 15.6808 15.7922 16.0159 16.0691 16.1805 16.3146 16.4113 16.6954 16.7814 16.9451 17.1561 17.2706 17.5177 17.6431 17.7716 17.8953 17.9831 18.1891 18.5178 18.5433 18.8798 19.0266 19.1638 19.3833 19.4420 19.5377 19.6186 19.9841 20.0787 20.3795 20.4290 20.6429 20.8684 20.9943 21.1788 21.3495 21.5334 21.5895 21.8269 21.9919 22.0272 22.1670 22.4336 22.7410 22.9738 23.0383 23.2444 23.3770 23.5162 23.7043 23.8964 24.0967 24.3230 24.3782 24.6449 24.7563 24.9311 25.0762 25.2858 25.4626 25.5364 25.8362 25.8711 26.2105 26.3184 26.5095 26.8776 26.9826 27.0771 27.2307 27.4083 27.6186 27.8185 27.8298 28.2330 28.4940 28.5090 28.7501 29.0704 29.1181 29.3027 29.4417 29.5786 29.7623 29.8966 29.9936 30.1734 30.3448 30.5207 30.7075 31.0362 31.1764 31.4500 31.6433 31.8064 31.9016 32.0969 32.2177 32.4073 32.5735 32.7608 32.8800 33.0580 33.1173 33.3858 33.5973 33.8036 34.0404 34.1874 34.4265 34.6518 34.8721 34.9948 35.2196 35.3225 35.4750 35.5921 35.8272 36.0975 36.2776 36.5527 36.6480 36.9345 37.1452 37.2925 37.4126 37.6044 37.6718 37.9722 38.0648 38.3419 38.4177 38.9010 38.9294 39.1775 39.2206 39.3473 39.7801 39.8584 40.0183 40.1536 40.4174 40.5931 40.7392 41.0247 41.2880 41.3119 41.4508 41.5189 41.6262 41.7428 42.0776 42.0972 42.3078 42.6382 42.8285 42.8946 43.0470 43.0927 43.2148 43.4027 43.5490 43.7450 43.8140 44.0614 44.1982 44.3151 44.4642 44.5692 44.8306 44.9545 44.9887 45.1385 45.3339 45.4759 45.5704 45.6808 45.8745 46.0325 46.0712 46.2626 46.4114 46.5666 46.7180 46.8021 47.0261 47.2157 47.2859 47.6084 47.7138 48.0649 48.1653 48.2925 48.4650 48.7398 48.9075 48.9572 49.1956 49.4944 49.7029 49.8391 49.9327 50.1569 50.2937 50.4906 50.5862 50.6587 50.9891 51.5636 51.6953 52.0027 52.1101 52.5318 52.7278 52.9551 53.1796 53.3318 53.7690 54.0351 54.4570 54.6292 54.7832 55.0431 55.3403 55.6192 55.7594 56.0095 56.3203 56.7476 56.9061 57.0506 57.2650 57.3163 57.4331 57.7317 58.1397 58.2463 58.4973 58.6883 58.8282 59.3628 59.6641 59.7542 60.0830 60.3605 60.5509 60.7849 60.9417 61.1336 61.7140 61.8623 62.0362 62.3990 62.6179 62.9102 63.3963 63.7346 64.0732 64.4944 64.6401 64.8616 65.0003 65.2313 65.4234 65.7804 66.1074 66.3541 66.7483 66.9666 67.0328 67.2664 67.7573 68.0403 68.5649 68.8614 68.9465 68.9981 69.4064 69.8553 70.2782 70.4756 70.6359 70.9919 71.1701 71.2969 71.8334 72.0394 72.3783 72.7731 73.2035 73.6144 73.8504 74.0049 74.1446 74.4379 74.5672 74.9344 75.0785 75.3919 75.5772 75.9875 76.0217 76.1303 76.3919 76.7274 77.2045 77.4344 77.5017 77.6887 77.9318 78.3722 78.6706 78.7325 78.9100 78.9447 79.1865 79.4945 79.6559 80.0352 80.3736 80.4297 80.6608 80.8779 80.9788 81.1273 81.1599 81.4610 81.6316 81.8194 81.9797 82.2226 82.5040 82.7624 82.9670 83.2806 83.4639 83.5677 83.7731 83.8320 84.0956 84.4235 84.6082 84.9332 85.1096 85.1232 85.3506 85.5367 85.6524 85.7858 85.9529 86.1084 86.2327 86.4314 86.6735 86.7432 86.8905 87.1525 87.3632 87.5997 87.7801 87.9782 88.0377 88.3286 88.4517 88.6107 88.7159 88.8710 89.3031 89.4611 89.5288 89.7192 89.9701 90.0574 90.2607 90.5103 90.6830 90.7466 91.0636 91.3684 91.4519 91.5868 91.7730 92.2080 92.3685 92.5873 92.7409 93.2060 93.4242 93.7287 93.8571 94.2588 94.4663 94.5662 94.6474 94.7952 94.9589 95.0574 95.2700 95.5086 95.6653 95.9128 96.3281 96.6594 96.9169 97.2795 97.3802 97.4988 97.8117 97.9868 98.1163 98.2501 98.4330 98.5809 98.9505 99.1424 99.4620 99.5575 99.8102 100.2084 100.4942 100.5483 100.7741 100.9595 101.1645 101.3250 101.4762 101.7222 101.8979 102.1797 102.2745 102.3180 102.4344 102.5827 103.0088 103.1996 103.6799 103.8340 104.0309 104.2811 104.7907 105.2599 105.3645 105.5486 105.5954 106.0637 106.2660 106.4096 106.5658 106.6364 106.7626 106.9365 107.1385 107.1732 107.2928 107.5756 107.8382 108.2650 108.5536 108.8751 109.0021 109.3558 109.5943 109.8461 109.9358 110.0472 110.3405 110.6546 110.8279 111.1092 111.3932 111.5352 111.8630 112.3319 112.5028 112.6372 112.8865 113.0672 113.2661 113.3663 113.5688 113.7969 113.8628 114.0478 114.2724 114.6293 114.6560 115.0025 115.0871 115.3675 115.5114 115.5669 116.2663 116.3081 116.6208 116.8343 117.1329 117.4215 117.6259 118.0896 118.3491 118.4418 118.5160 118.7902 119.1593 119.4527 119.6232 119.8135 119.9989 120.0460 120.2408 120.7014 121.0885 121.2742 121.5322 121.8348 121.8701 122.3853 122.7260 122.9225 123.3014 123.6397 123.8525 124.1612 125.3557 126.0880 126.4870 126.6734 126.8436 127.1214 127.3939 127.6129 127.9814 128.5175 128.7258 129.0708 129.0914 129.3624 129.4175 129.5201 129.9679 130.4700 130.9344 131.1118 131.2958 132.0743 132.3766 132.6494 133.2071 133.4429 133.5868 133.6785 133.7412 134.0261 134.2092 134.3003 134.3674 134.6054 134.8877 135.1959 135.4639 135.8491 136.7385 136.7932 136.9935 137.3393 137.4471 138.3879 138.4828 138.8610 139.1574 139.6101 139.9672 140.5320 140.8478 141.3959 141.6406 142.4330 142.4852 142.6320 142.8281 143.0921 143.4315 143.5697 143.8924 143.9518 144.1917 144.2855 144.6164 145.1291 145.5176 145.9958 146.4878 147.0092 147.2052 147.4073 147.6644 148.1206 148.2136 148.3797 148.5358 148.5433 148.7003 148.9130 149.0559 149.2057 149.4462 150.0223 150.2148 150.4586 150.7430 150.8661 151.6560 152.2571 152.3482 152.4391 153.1526 153.2073 153.7499 154.5367 154.6283 154.9615 155.2651 155.5509 155.8479 155.9662 156.1813 156.2903 156.7878 156.8100 157.1770 158.0512 158.6862 159.2815 159.4412 160.2462 160.5618 161.4423 162.2411 162.7970 163.4854 163.6561 165.0910 166.0971 166.2215 167.1591 167.8529 168.5410 168.8552 169.5927 169.6029 171.0212 171.5290 172.3684 174.0415 177.1132 177.8015 178.9859 180.8033 182.9002 183.1310 183.3205 184.4370 184.8528 185.9064 186.5297 186.7195 187.6426 188.1404 188.6098 189.3346 189.7732 190.2982 190.3784 191.3733 191.7272 191.8465 192.4698 194.6961 195.6159 196.6475 198.1632 198.4671 199.0717 200.2503 201.2090 202.5552 212.2769 219.1726 230.8825 246.5051 247.2551 247.7553 255.8550 260.3195 261.5367 434.2387 524.9706 529.6138 621.0650 632.0846 634.6866 635.1565 635.8867 636.5315 637.3587 637.8221 644.7363 646.5326 647.1287 657.7105 876.2045 885.7594 897.2724 1202.1505 1204.6419 1205.7420 -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 S S P O O O N N N 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 -0.137881 -0.430940 0.605771 -0.326090 -0.326357 -0.465557 0.080005 -0.106336 -0.144651 -0.039728 0.010779 0.273895 0.096887 -0.152827 -0.182385 0.038625 0.009552 -0.119508 -0.099308 -0.246961 -0.239077 0.145783 0.162810 0.154904 0.145788 0.094382 0.108672 0.109924 0.103361 0.164200 0.163270 0.077234 0.102727 0.093721 0.087002 0.103785 0.084526 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 S S P O O O N N N 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 16.1379 16.4309 14.3942 8.3261 8.3264 8.4656 6.9200 7.1063 7.1447 6.0397 5.9892 5.7261 5.9031 6.1528 6.1824 5.9614 5.9904 6.1195 6.0993 6.2470 6.2391 0.8542 0.8372 0.8451 0.8542 0.9056 0.8913 0.8901 0.8966 0.8358 0.8367 0.9228 0.8973 0.9063 0.9130 0.8962 0.9155 16.0000 16.0000 15.0000 8.0000 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 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 -0.1379 -0.4309 0.6058 -0.3261 -0.3264 -0.4656 0.0800 -0.1063 -0.1447 -0.0397 0.0108 0.2739 0.0969 -0.1528 -0.1824 0.0386 0.0096 -0.1195 -0.0993 -0.2470 -0.2391 0.1458 0.1628 0.1549 0.1458 0.0944 0.1087 0.1099 0.1034 0.1642 0.1633 0.0772 0.1027 0.0937 0.0870 0.1038 0.0845 2.2721 2.0417 5.4344 2.0668 2.0901 2.0498 3.2269 2.8291 3.0015 3.9083 3.4077 4.2926 3.9869 3.9244 4.0119 3.8389 3.8595 3.9314 3.9236 3.9186 3.8953 1.0263 1.0030 1.0136 1.0174 1.0124 0.9908 1.0103 0.9891 0.9889 0.9873 1.0160 1.0126 1.0018 1.0146 1.0096 1.0100 2.2721 2.0417 5.4344 2.0668 2.0901 2.0498 3.2269 2.8291 3.0015 3.9083 3.4077 4.2926 3.9869 3.9244 4.0119 3.8389 3.8595 3.9314 3.9236 3.9186 3.8953 1.0263 1.0030 1.0136 1.0174 1.0124 0.9908 1.0103 0.9891 0.9889 0.9873 1.0160 1.0126 1.0018 1.0146 1.0096 1.0100 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1129 0.9863 1.8578 1.1400 1.1817 0.8542 0.8510 1.9296 1.0141 0.9235 1.1826 1.5846 1.1964 0.9782 0.9545 0.9990 1.2481 1.2521 1.3342 1.5049 0.9691 1.4995 0.9765 0.9621 0.9926 0.9759 0.9558 0.9901 0.9828 1.3455 0.9792 0.9785 0.9804 0.9857 0.9896 0.9848 0.9855 0.9838 0 2 0 9 1 2 2 3 2 4 3 15 4 16 5 11 6 7 6 9 6 11 7 8 8 12 9 21 9 22 10 11 10 12 10 13 12 14 13 17 13 23 14 18 14 24 15 19 15 25 15 26 16 20 16 27 16 28 17 18 17 29 18 30 19 31 19 32 19 33 20 34 20 35 20 36 -0.022313618 -1994.789390986919 3.17013 -4.85414 -1.68401 -15.47040 13.65276 -1.81763 4.95019 -4.54866 0.40153 2.51016 6.38032