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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1 2 3 3 3 3 4 5 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 6 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.874,2.0301,-1.5938;1.7478,1.0805,-.3582;.1908,1.2669,-.849;1.7943,1.5649,1.1614;-5.3132,-1.5315,-.2591;-4.518,-1.9503,1.6742;-4.4351,-1.4592,.5709;1.9609,-.6931,-.1974;-.9108,.5837,-.4335;2.5996,-1.2493,.9084;1.5218,-1.5137,-1.2366;1.9733,2.9475,1.5371;2.7861,-2.6224,.9753;1.7064,-2.8842,-1.1578;-1.0496,.0421,.84;-1.9338,.468,-1.3695;2.3384,-3.4395,-.0526;-3.2232,-.7482,.2255;-2.2112,-.6325,1.1663;-3.0966,-.1967,-1.0425;.7609,3.7919,1.2321;2.9516,-.6279,1.7204;1.0315,-1.0943,-2.1067;2.1671,2.916,2.6074;2.8636,3.3392,1.0421;3.2801,-3.0525,1.8361;1.3561,-3.519,-1.9604;-.2786,.1393,1.5898;-1.8123,.8968,-2.3549;2.4816,-4.5103,.0067;-2.3104,-1.0549,2.1554;-3.884,-.2808,-1.777;-.1443,3.3658,1.665;.9058,4.7805,1.6684;.6097,3.9262,.1611; 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 168 Dim 869 ENuc 1983.2381248124 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 7.259e-06 Time for diagonalization 0.334 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.240 sec Total time needed 0.578 sec 16 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.874,2.0301,-1.5938;1.7478,1.0805,-.3582;.1908,1.2669,-.849;1.7943,1.5649,1.1614;-5.3132,-1.5315,-.2591;-4.518,-1.9503,1.6742;-4.4351,-1.4592,.5709;1.9609,-.6931,-.1974;-.9108,.5837,-.4335;2.5996,-1.2493,.9084;1.5218,-1.5137,-1.2366;1.9733,2.9475,1.5371;2.7861,-2.6224,.9753;1.7064,-2.8842,-1.1578;-1.0496,.0421,.84;-1.9338,.468,-1.3695;2.3384,-3.4395,-.0526;-3.2232,-.7482,.2255;-2.2112,-.6325,1.1663;-3.0966,-.1967,-1.0425;.7609,3.7919,1.2321;2.9516,-.6279,1.7204;1.0315,-1.0943,-2.1067;2.1671,2.916,2.6074;2.8636,3.3392,1.0421;3.2801,-3.0525,1.8361;1.3561,-3.519,-1.9604;-.2786,.1393,1.5898;-1.8123,.8968,-2.3549;2.4816,-4.5103,.0067;-2.3104,-1.0549,2.1554;-3.884,-.2808,-1.777;-.1443,3.3658,1.665;.9058,4.7805,1.6685;.6097,3.9262,.1611; 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 "WATER" 309.19286099999977 AuxInfo=1/0/N:21,12,17,13,14,10,11,19,20,15,16,18,9,8,7,5,6,4,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,20.4,21.1/rA:35nS1P4OOO1O1NC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHH/rB:s1;s2;s2;;;s5s6;s2;s3;s8;s8;s4;s10;s11;s9;s9;s13s14;s7;s15s18;s16s18;s12;s10;s11;s12;s12;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:2.874,2.0301,-1.5938;1.7478,1.0805,-.3582;.1908,1.2669,-.849;1.7943,1.5649,1.1614;-5.3132,-1.5315,-.2591;-4.518,-1.9503,1.6742;-4.4351,-1.4592,.5709;1.9609,-.6931,-.1974;-.9108,.5837,-.4335;2.5996,-1.2493,.9084;1.5218,-1.5137,-1.2366;1.9733,2.9475,1.5371;2.7861,-2.6224,.9753;1.7064,-2.8842,-1.1578;-1.0496,.0421,.84;-1.9338,.468,-1.3695;2.3384,-3.4395,-.0526;-3.2232,-.7482,.2255;-2.2112,-.6325,1.1663;-3.0966,-.1967,-1.0425;.7609,3.7919,1.2321;2.9516,-.6279,1.7204;1.0315,-1.0943,-2.1067;2.1671,2.916,2.6074;2.8636,3.3392,1.0421;3.2801,-3.0525,1.8361;1.3561,-3.519,-1.9604;-.2786,.1393,1.5898;-1.8123,.8968,-2.3549;2.4816,-4.5103,.0067;-2.3104,-1.0549,2.1554;-3.884,-.2808,-1.777;-.1443,3.3658,1.665;.9058,4.7805,1.6684;.6097,3.9262,.1611; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2110 GEPOL Volume 2148.1643 GEPOL Surface-area 1201.2083 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1637.20851449 1983.23812481 -3620.44663930 -6187.53886192 2567.09222262 -0.03124683 -3269.29727694 1632.08876245 2.00313693 83.999929346728 83.999929346728 167.999858693457 -121.141087359281 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.3601 -2103.0117 -524.9146 -524.5425 -524.5415 -524.4854 -399.4742 -282.2734 -281.3990 -281.1945 -280.5355 -280.5114 -280.4062 -280.2180 -280.1830 -280.1627 -280.1608 -279.9979 -279.9240 -279.9114 -279.2582 -217.9485 -184.3261 -162.2562 -162.1022 -162.0955 -134.0901 -134.0418 -133.9862 -37.5257 -33.1130 -32.5236 -31.9622 -27.6425 -27.0250 -25.4839 -24.6445 -24.2980 -23.8680 -23.7296 -23.2507 -22.1128 -20.9520 -20.4143 -19.9068 -19.7114 -19.6290 -18.6682 -18.5584 -18.1778 -17.8419 -17.5336 -17.1971 -16.4222 -16.1112 -15.7649 -15.3889 -15.3462 -15.1437 -15.0448 -14.7794 -14.5841 -14.3477 -14.2598 -13.8722 -13.5995 -13.3509 -13.0737 -12.8278 -12.7356 -12.4022 -12.1327 -11.8722 -11.7512 -11.6894 -11.4352 -11.2711 -11.1831 -10.1494 -9.8909 -9.7419 -9.5401 -9.2525 -9.0809 -0.6444 0.7221 1.3146 1.4219 2.1460 3.0959 3.2789 3.6179 3.7789 4.0222 4.1611 4.2253 4.4012 4.5975 4.8663 4.9710 4.9846 5.1496 5.4599 5.5727 5.6487 5.7758 5.9015 5.9375 6.1292 6.2740 6.4752 6.5691 6.6857 6.8571 7.2394 7.3863 7.5084 7.5704 7.6716 7.8860 7.9942 8.1602 8.3263 8.4332 8.4778 8.5556 8.6707 8.7280 8.8983 8.9379 9.0518 9.1943 9.2759 9.3311 9.4082 9.8116 9.9883 10.0257 10.4115 10.5065 10.7511 10.8079 10.9885 11.0350 11.1919 11.2981 11.3810 11.4426 11.7548 11.7999 12.0515 12.0885 12.3640 12.5094 12.5681 12.6879 12.7511 12.8219 13.0204 13.1154 13.2856 13.3242 13.5215 13.6541 13.6941 13.7971 13.8539 13.9907 14.0760 14.1934 14.2676 14.2969 14.5698 14.7616 14.7681 14.9337 15.0771 15.3075 15.3360 15.5124 15.5658 15.6761 15.8163 15.8615 15.9115 16.0414 16.2105 16.3051 16.4840 16.5717 16.7733 17.0923 17.3250 17.3832 17.5864 17.7227 17.9304 18.0660 18.1821 18.2411 18.5829 18.7790 19.1088 19.2168 19.4089 19.6062 19.7846 19.8851 20.0108 20.1320 20.3587 20.5473 20.5852 20.8280 20.8838 21.0238 21.2602 21.3781 21.5936 21.6423 21.7173 21.9165 22.0368 22.4034 22.4765 22.6832 22.8328 23.0392 23.4215 23.5223 23.6926 23.9608 24.0758 24.3098 24.4362 24.6690 24.8870 24.9674 25.1468 25.1926 25.4517 25.5602 25.8754 26.1419 26.4524 26.4817 26.6758 26.7959 26.9864 27.1723 27.4718 27.7376 27.8033 27.8939 28.4594 28.5035 28.6968 28.8326 28.9298 29.1115 29.2150 29.2454 29.4371 29.6082 29.9659 30.1469 30.2764 30.5227 30.6241 30.6377 31.0822 31.3422 31.6002 31.6902 31.8162 31.9676 32.0527 32.3021 32.6645 32.8677 32.9252 33.2462 33.4443 33.6065 33.7395 34.0191 34.1529 34.3397 34.5944 34.7332 35.0974 35.1504 35.3241 35.5020 35.6568 36.0449 36.1589 36.2596 36.3528 36.5891 36.8341 37.0881 37.2397 37.4733 37.6636 37.6918 37.9144 38.0478 38.2153 38.4184 38.6905 38.8264 38.9387 39.1961 39.3532 39.4657 39.5623 39.8036 39.9231 40.1903 40.3985 40.5833 40.7525 41.1134 41.1309 41.1595 41.7216 41.8606 41.9435 41.9816 42.2437 42.4242 42.6744 42.7349 42.9205 43.0701 43.1789 43.2692 43.4533 43.5956 43.8647 43.9976 44.1822 44.5888 44.6481 44.8574 44.9395 45.0098 45.3064 45.4406 45.7555 45.8840 46.0058 46.2223 46.4005 46.5716 46.5938 46.7995 46.8040 47.0803 47.2193 47.3305 47.5973 47.8130 48.0573 48.1654 48.2339 48.3833 48.7073 48.8976 49.3155 49.6047 49.7144 49.8512 49.9501 50.2310 50.3953 50.6450 50.7199 50.9933 51.3008 51.6322 52.0357 52.0762 52.2387 52.6172 52.7732 53.0709 53.1058 53.3592 53.9388 54.2200 54.6193 54.9368 55.0841 55.4897 55.6906 55.7893 56.4840 56.6628 56.7167 56.8540 57.0500 57.3239 57.5218 57.6540 57.8484 58.1172 58.3054 58.4352 58.7507 59.1669 59.4976 59.5519 59.7285 59.8426 59.8687 60.5344 60.7726 60.9860 61.1689 61.5856 62.1572 62.2908 62.4508 62.7452 62.8366 63.5547 63.8150 64.1459 64.5874 64.8780 65.1255 65.2806 65.6912 66.0287 66.4415 66.5689 66.8346 67.0394 67.2364 67.4438 67.6945 67.7818 68.1135 68.9363 69.3975 69.6020 69.9800 70.5019 71.0744 71.2982 71.4360 71.6899 72.0074 72.1045 72.7980 73.1442 73.3817 74.0612 74.3375 74.5048 74.9702 75.0427 75.4746 75.5521 75.5968 75.9160 76.3861 76.6180 76.6896 76.7828 76.9923 77.3630 77.4685 77.5425 77.6184 77.9208 78.0652 78.1613 78.5141 78.8649 78.9241 79.0936 79.3833 79.4785 79.5561 79.8330 80.0874 80.1976 80.6844 80.8525 80.8907 81.0204 81.4070 81.5034 81.5982 81.7132 81.9510 82.0884 82.3850 82.4681 82.7535 83.0558 83.0882 83.3498 83.4930 83.6770 84.0982 84.2670 84.5493 84.6734 84.9862 85.0450 85.1013 85.1845 85.3928 85.5992 85.7507 86.0360 86.1651 86.2671 86.5240 86.6875 86.8053 87.1258 87.2005 87.3685 87.5593 87.7606 88.1245 88.3768 88.4319 88.5148 88.8812 89.0462 89.0891 89.2486 89.4253 89.5882 89.7314 89.8835 90.0316 90.0976 90.3548 90.5410 90.7806 91.0576 91.2404 91.3837 91.4553 91.8644 91.9622 92.2270 92.4875 92.5287 92.8723 93.1657 93.3391 93.3675 93.6912 93.8642 94.0295 94.2059 94.5804 94.6283 94.6881 94.9874 95.2242 95.4093 95.6041 95.6575 95.8066 96.1301 96.3951 96.7896 96.9781 97.2856 97.5938 97.6999 97.9306 98.0419 98.4648 98.6661 98.8028 98.9013 99.1298 99.3883 99.5182 99.7599 99.9090 100.4663 100.8915 100.9567 101.3674 101.5836 101.9410 102.2042 102.4530 102.5181 102.8192 103.1702 103.2283 103.5127 103.6698 104.3283 104.8696 104.9372 105.3871 105.5009 105.5798 105.6089 105.8837 106.0577 106.1796 106.4458 106.4785 106.6279 106.7313 106.8947 107.1010 107.1891 107.4905 107.6288 107.6737 108.3345 108.6700 108.7648 109.1331 109.3465 109.4860 109.6207 109.6359 109.9041 110.0653 110.4622 110.7061 111.2052 111.3466 111.4141 112.1564 112.3535 112.6095 112.9114 113.0789 113.2751 113.7919 113.8513 113.9302 114.1660 114.2812 114.8557 114.9382 115.2853 115.4992 115.8044 115.8827 116.3586 116.5379 116.7383 117.2063 117.4244 117.6441 117.7720 118.0975 118.3036 118.3561 118.5376 118.6131 118.7663 118.8877 118.9612 119.0011 119.2849 119.4534 119.6067 119.8425 120.4682 120.6360 120.9972 121.3536 121.4967 121.7719 122.0123 122.4746 123.0215 123.1587 123.4732 124.1240 125.1010 125.6960 125.7887 126.3395 126.5343 126.7198 127.1547 127.2358 128.4072 128.4706 128.6305 128.6581 128.7479 129.1460 129.3015 129.5507 129.7666 129.9526 130.3019 130.7147 131.1121 131.1988 131.4774 131.8892 131.9716 132.1010 132.8049 133.0451 133.2317 133.4976 133.7744 133.9298 134.3781 134.5387 134.6640 135.1194 135.3213 135.6969 135.8653 136.9662 137.1689 137.9817 138.2348 138.3424 138.3833 138.5581 138.9982 139.2892 140.5179 141.3238 141.3692 141.7517 141.8608 142.0075 142.2230 142.5564 142.9037 143.3714 143.7584 144.0442 144.1937 144.3727 144.5150 145.5721 145.7234 146.5911 147.0949 147.2323 147.5581 147.8675 148.1565 148.4375 148.4562 148.5461 148.6521 148.9093 149.0252 149.5484 149.6101 149.7520 150.1676 150.4741 150.6878 150.8621 151.1198 152.4588 152.7194 153.1853 153.3890 153.6552 154.1645 154.4688 155.0893 156.1506 156.3841 156.5022 156.9915 157.2347 157.3201 157.7236 158.4118 159.2328 160.7783 161.4332 161.8212 162.3302 163.1187 163.9023 164.7204 165.3285 166.1072 167.1633 168.0329 169.1214 171.0380 172.0032 172.2388 172.8627 173.4450 173.5700 175.7396 176.3194 177.2428 177.6416 177.6766 178.1609 180.0369 181.7191 183.3923 184.5003 184.9183 185.5912 186.7040 187.0755 188.4211 188.9923 189.6392 189.8726 190.1611 190.5321 191.6230 191.8132 191.8434 193.0746 197.0667 198.3350 199.3652 200.9787 201.0502 202.6710 206.0292 206.7351 208.3100 215.6486 221.7809 231.3300 246.7539 247.6761 260.9008 446.3165 526.7553 618.1210 621.0233 629.9077 631.2637 633.0868 633.7797 634.6587 634.8935 636.2016 636.7261 637.3213 647.0746 656.4250 656.6356 890.5719 1202.4280 1203.9919 1204.8091 1209.0538 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.440444 0.627301 -0.320042 -0.336471 -0.400561 -0.400567 0.544833 0.021824 0.225850 -0.151946 -0.157445 0.030293 -0.162235 -0.167276 -0.110629 -0.154746 -0.119907 0.046468 -0.130053 -0.110448 -0.248168 0.150733 0.147239 0.110326 0.097718 0.163289 0.164348 0.150718 0.153800 0.165610 0.164967 0.164673 0.091139 0.105748 0.084064 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 S P O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H 16.4404 14.3727 8.3200 8.3365 8.4006 8.4006 6.4552 5.9782 5.7742 6.1519 6.1574 5.9697 6.1622 6.1673 6.1106 6.1547 6.1199 5.9535 6.1301 6.1104 6.2482 0.8493 0.8528 0.8897 0.9023 0.8367 0.8357 0.8493 0.8462 0.8344 0.8350 0.8353 0.9089 0.8943 0.9159 16.0000 15.0000 8.0000 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 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 -0.4404 0.6273 -0.3200 -0.3365 -0.4006 -0.4006 0.5448 0.0218 0.2258 -0.1519 -0.1574 0.0303 -0.1622 -0.1673 -0.1106 -0.1547 -0.1199 0.0465 -0.1301 -0.1104 -0.2482 0.1507 0.1472 0.1103 0.0977 0.1633 0.1643 0.1507 0.1538 0.1656 0.1650 0.1647 0.0911 0.1057 0.0841 2.0365 5.2321 2.0899 2.0842 1.8531 1.8548 4.1364 3.5722 3.7964 3.9246 3.9179 3.8303 3.9198 3.9271 3.8944 4.0079 3.8813 3.7568 4.0829 4.0516 3.8965 1.0149 1.0083 0.9932 1.0151 0.9889 0.9885 1.0139 1.0043 0.9863 1.0132 1.0102 1.0040 1.0087 1.0199 2.0365 5.2321 2.0899 2.0842 1.8531 1.8548 4.1364 3.5722 3.7964 3.9246 3.9179 3.8303 3.9198 3.9271 3.8944 4.0079 3.8813 3.7568 4.0829 4.0516 3.8965 1.0149 1.0083 0.9932 1.0151 0.9889 0.9885 1.0139 1.0043 0.9863 1.0132 1.0102 1.0040 1.0087 1.0199 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.9209 1.0179 1.1531 0.9488 0.9584 0.8544 0.1812 1.5621 1.5634 1.0005 1.3202 1.2900 1.3166 1.3740 1.4387 0.9755 1.4497 0.9903 0.9513 0.9777 0.9964 1.4049 0.9817 1.3966 0.9811 1.4969 0.9678 1.5145 0.9827 0.9766 1.3817 1.3549 0.9309 0.9391 0.9868 0.9821 0.9834 0 1 1 2 1 3 1 7 2 8 3 11 4 5 4 6 5 6 6 17 7 9 7 10 8 14 8 15 9 12 9 21 10 13 10 22 11 20 11 23 11 24 12 16 12 25 13 16 13 26 14 18 14 27 15 19 15 28 16 29 17 18 17 19 18 30 19 31 20 32 20 33 20 34 -0.018518971 -1637.227033458167 6.61111 -5.31775 1.29336 3.89131 -3.87544 0.01587 6.39460 -5.30361 1.09099 1.69213 4.30105