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 S P O 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 1 2 3 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 6 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-4.0642,-.518,1.0001;-2.2783,-.4616,.343;-1.1873,-.2861,1.532;-1.9103,.6899,-.7011;-1.7037,-1.7485,-.3999;1.9953,.8031,1.8919;.718,.642,2.322;2.1445,.2974,.6662;3.4579,.3887,.0455;.1092,.0312,1.3525;.9612,-.2247,.2518;-2.4557,2.0149,-.5798;-2.5379,-2.6135,-1.1816;3.6044,.0932,-1.3096;4.5796,.7692,.7821;4.8452,.1741,-1.9159;5.8192,.8503,.1697;-3.5854,2.2139,-1.5618;-2.9225,-2.0039,-2.5105;5.9576,.5538,-1.1779;.7346,-.729,-.6699;-2.799,2.1999,.4409;-1.6276,2.6946,-.7799;-1.9467,-3.5172,-1.3229;-3.426,-2.8771,-.603;2.7414,-.1907,-1.8979;4.4886,.999,1.8349;-3.943,3.2423,-1.5058;-3.2591,2.0273,-2.5848;-4.4216,1.5546,-1.3319;-3.4622,-2.7432,-3.103;-3.5777,-1.1422,-2.3842;-2.0458,-1.6921,-3.0771;4.9439,-.0555,-2.9685;6.6825,1.146,.7507;6.9277,.619,-1.6522; 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 1160 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 866 ENuc 1876.0435690302 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 8.167e-06 Time for diagonalization 0.361 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.309 sec Total time needed 0.674 sec 16 15 8 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 1 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-4.0642,-.518,1.0001;-2.2783,-.4616,.343;-1.1873,-.2861,1.532;-1.9103,.6899,-.7011;-1.7037,-1.7485,-.3999;1.9953,.8031,1.8919;.718,.642,2.322;2.1445,.2974,.6662;3.4579,.3887,.0455;.1092,.0312,1.3525;.9612,-.2247,.2518;-2.4557,2.0149,-.5798;-2.5379,-2.6135,-1.1816;3.6044,.0932,-1.3096;4.5796,.7692,.7821;4.8452,.1741,-1.9159;5.8192,.8503,.1697;-3.5854,2.2139,-1.5618;-2.9225,-2.0039,-2.5105;5.9576,.5538,-1.1779;.7346,-.729,-.6699;-2.799,2.1999,.4409;-1.6276,2.6946,-.7799;-1.9467,-3.5172,-1.3229;-3.426,-2.8771,-.603;2.7414,-.1907,-1.8979;4.4886,.999,1.8349;-3.943,3.2423,-1.5058;-3.2591,2.0273,-2.5848;-4.4216,1.5546,-1.3319;-3.4622,-2.7432,-3.103;-3.5777,-1.1422,-2.3842;-2.0458,-1.6921,-3.0771;4.9439,-.0555,-2.9685;6.6825,1.146,.7507;6.9277,.619,-1.6522; 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 4 297.1821609999998 AuxInfo=1/0/N:18,19,12,13,20,16,17,14,15,11,9,8,10,7,4,5,6,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(15,16)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,19.4,20.1/rA:36nS1P4OOOON2C3C3C3C3CCC3C3C3C3CCC3HHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;s6;s6;s8;s3s7;s8s10;s4;s5;s9;s9;s14;s15;s12;s13;s16s17;s11;s12;s12;s13;s13;s14;s15;s18;s18;s18;s19;s19;s19;s16;s17;s20;/rC:-4.0642,-.518,1.0001;-2.2783,-.4616,.343;-1.1873,-.2861,1.532;-1.9103,.6899,-.7011;-1.7037,-1.7485,-.3999;1.9953,.8031,1.8919;.718,.642,2.322;2.1445,.2974,.6662;3.4579,.3887,.0455;.1092,.0312,1.3525;.9612,-.2247,.2518;-2.4557,2.0149,-.5798;-2.5379,-2.6135,-1.1816;3.6044,.0932,-1.3096;4.5796,.7692,.7821;4.8452,.1741,-1.9159;5.8192,.8503,.1697;-3.5854,2.2139,-1.5618;-2.9225,-2.0039,-2.5105;5.9576,.5538,-1.1779;.7346,-.729,-.6699;-2.799,2.1999,.4409;-1.6276,2.6946,-.7799;-1.9467,-3.5172,-1.3229;-3.426,-2.8771,-.603;2.7414,-.1907,-1.8979;4.4886,.999,1.8349;-3.943,3.2423,-1.5058;-3.2591,2.0273,-2.5848;-4.4216,1.5546,-1.3319;-3.4622,-2.7432,-3.103;-3.5777,-1.1422,-2.3842;-2.0458,-1.6921,-3.0771;4.9439,-.0555,-2.9685;6.6825,1.146,.7507;6.9277,.619,-1.6522; -1600.36646422 1876.04356903 -3476.41003325 -5924.70370182 2448.29366856 -3195.68100299 1595.31453877 2.00316673 82.000125225630 82.000125225630 164.000250451259 -117.837702719248 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4037 -2103.5736 -525.9477 -525.0110 -524.6208 -524.5715 -393.6386 -282.4843 -281.9255 -281.6203 -281.5831 -280.6258 -280.2574 -280.1778 -280.1557 -280.1401 -280.1089 -280.0451 -279.7588 -279.6362 -217.9881 -184.7806 -162.2979 -162.1411 -162.1336 -134.5413 -134.5077 -134.4643 -35.0892 -33.6704 -32.3194 -31.8473 -27.4391 -26.8240 -25.5303 -24.6987 -24.1429 -23.9870 -23.8795 -23.3071 -21.4039 -20.9181 -20.5236 -20.4145 -19.8409 -19.3607 -18.4222 -18.0832 -17.5523 -17.1480 -16.5796 -16.4927 -16.2109 -16.1337 -15.8700 -15.4203 -15.2597 -14.9275 -14.7761 -14.6239 -14.5933 -14.3777 -13.8645 -13.8348 -13.5211 -13.4858 -13.2864 -13.0817 -12.8989 -12.4924 -12.2801 -12.0697 -11.8828 -11.6771 -11.4026 -11.1269 -10.8593 -10.2539 -9.7467 -9.4233 -9.3628 -8.8063 0.3803 1.3467 2.6424 2.8679 3.1481 3.3588 3.4436 3.4882 3.7155 3.8688 3.9115 4.3385 4.4030 4.4860 4.5773 4.7123 4.7973 4.9113 5.0698 5.1137 5.2073 5.3612 5.5038 5.5683 5.8016 5.9020 6.1413 6.3131 6.3895 6.6324 6.8417 7.1156 7.1711 7.3705 7.4249 7.4979 7.6559 7.8007 7.9438 8.0479 8.0968 8.1540 8.2547 8.3626 8.6315 8.6569 8.7330 8.9119 8.9851 9.2078 9.4712 9.5762 9.7966 9.9435 10.0461 10.1461 10.3534 10.5217 10.6026 10.8356 10.8957 11.1419 11.3807 11.4563 11.6244 11.7441 11.8987 12.0741 12.2177 12.2800 12.3043 12.4214 12.5832 12.6852 12.9188 12.9906 13.0441 13.1924 13.2377 13.4126 13.4402 13.5744 13.7114 13.8424 14.0089 14.0716 14.4096 14.4445 14.5881 14.6289 14.6932 14.7511 14.8271 14.9535 14.9756 15.1732 15.3622 15.5342 15.6086 15.6867 15.7480 15.8367 15.9881 16.0309 16.3267 16.4128 16.7969 16.9325 17.2823 17.4175 17.4582 17.5462 17.8035 18.0115 18.4275 18.5660 18.7675 19.0893 19.2455 19.4541 19.6464 19.6685 19.8151 20.0228 20.1727 20.2503 20.4832 20.5972 20.7492 21.1221 21.1834 21.3158 21.4781 21.7249 21.8189 21.9851 22.1803 22.3399 22.3523 22.6793 22.7453 22.8674 23.1138 23.2593 23.4023 23.7195 23.8977 24.0905 24.3240 24.3725 24.5547 24.8051 24.9122 24.9502 25.1853 25.5231 25.6020 26.0143 26.0921 26.2834 26.4057 26.8049 26.8115 26.9646 27.1999 27.2838 27.6066 27.8078 27.8772 28.0481 28.1333 28.3204 28.4576 28.5336 28.8165 28.8920 29.0579 29.2315 29.3604 29.5194 29.7873 29.9303 30.1266 30.4351 30.5329 30.7448 31.0224 31.3502 31.4939 31.7681 31.8394 32.0088 32.3178 32.4098 32.6370 32.7775 32.8634 32.9098 33.1071 33.3817 33.6346 33.8000 34.0036 34.1384 34.4335 34.6727 34.7823 34.8757 35.1103 35.3542 35.3999 35.6312 35.7063 35.9901 36.0492 36.2745 36.4545 36.5934 36.8867 37.2573 37.5479 37.8692 37.9900 38.1422 38.2829 38.3973 38.5484 38.7650 39.0139 39.0814 39.2474 39.4376 39.5427 39.7645 39.8800 40.0883 40.4452 40.5323 40.7386 40.8537 41.1723 41.1823 41.2978 41.3307 41.6966 41.8228 41.9558 42.0882 42.2357 42.3494 42.4629 42.6248 42.8004 42.9498 43.3668 43.4569 43.6638 43.8298 43.9372 44.0618 44.1851 44.5256 44.5794 44.8384 45.0499 45.1342 45.5391 45.5948 45.7026 45.8462 46.0442 46.2950 46.3360 46.3798 46.6350 46.7317 47.1026 47.1891 47.4499 47.6091 47.8244 48.1598 48.3089 48.6123 48.8100 49.2279 49.6388 49.7026 50.1080 50.2097 50.5747 50.7546 50.8153 51.1503 51.4550 51.7601 52.0283 52.4215 52.6841 52.7935 52.9442 53.4127 53.9202 54.1635 54.3574 54.7183 54.9330 55.2650 55.4338 55.6956 55.7656 56.1184 56.3241 56.4747 56.7039 56.8745 57.0055 57.5281 57.6287 57.8253 57.9911 58.5157 58.5712 59.0567 59.0959 59.4346 59.6099 59.7326 59.9977 60.2860 60.5298 61.3234 61.6338 62.1919 62.5683 62.8049 63.3696 63.3865 63.7155 64.2497 64.4752 64.5843 64.8686 65.2369 65.4054 65.8763 66.0829 66.2499 66.5623 66.6343 66.9537 66.9892 67.2457 67.8997 67.9495 68.3607 68.5678 68.7375 69.3606 69.8475 70.0271 70.2602 70.5660 71.0769 71.3080 71.5589 71.7560 71.9648 72.0893 72.5403 72.7992 73.2783 73.3619 73.5537 73.8143 74.0719 74.2119 74.4314 74.9701 75.2612 75.5108 75.7051 76.0468 76.4025 76.8132 77.0544 77.2290 77.3795 77.5665 77.6685 78.0756 78.4076 78.7387 78.8185 78.9030 79.1274 79.2374 79.3079 79.4645 79.8257 79.9873 80.1671 80.3757 80.5954 80.7595 81.1241 81.2832 81.3587 81.5535 81.7849 82.2447 82.3249 82.5993 82.7577 82.9184 82.9903 83.1423 83.2419 83.7525 83.8097 83.9641 84.0209 84.3191 84.4532 84.7956 85.0235 85.1984 85.2775 85.4903 85.5931 85.6947 85.9481 86.0461 86.2245 86.3077 86.5149 86.7859 86.8130 86.9949 87.1170 87.3230 87.7549 87.8072 87.9701 88.0708 88.2787 88.3968 88.5651 88.8448 89.0334 89.3051 89.3222 89.4697 89.6207 89.7831 90.1017 90.1884 90.3814 90.5633 90.6327 91.1702 91.2647 91.4341 91.9558 92.1947 92.2467 92.3239 92.4924 92.6633 92.9381 93.1292 93.4001 93.7092 93.7749 94.0253 94.1921 94.2700 94.3152 94.6907 94.8726 95.0226 95.2092 95.2607 95.8668 96.8253 96.9171 97.0720 97.2984 97.4045 97.5999 97.7561 97.9870 98.3143 98.4592 98.6878 98.7825 98.9899 99.3323 99.6402 99.8832 100.0301 100.1027 100.2181 100.7581 100.8544 100.9179 100.9782 101.1842 101.4264 101.4874 101.7526 102.0376 102.3250 102.6103 102.9605 103.2637 103.7250 104.1733 104.3505 104.8421 104.9840 105.1735 105.3323 105.3617 105.5670 105.7564 105.8845 106.1061 106.2877 106.3898 106.5814 106.6939 106.7734 106.9997 107.0960 107.2557 107.4061 107.8422 108.3372 108.3885 108.5033 108.9957 109.1703 109.5691 109.8327 110.0073 110.2344 110.4286 110.7114 110.8323 110.9035 111.0867 111.3273 111.4138 112.0498 112.2412 112.5063 112.5481 112.8945 113.2089 113.4065 113.4409 113.6524 113.7981 113.8993 114.3002 114.3789 114.5649 114.8017 114.9211 115.3496 115.4897 115.9128 116.2943 117.1344 117.1956 117.4425 117.8288 118.0158 118.1996 118.5452 118.6908 118.7165 118.7816 119.1709 119.2549 119.3812 119.7492 119.8984 120.1947 120.7343 120.9310 121.1866 121.3754 121.6463 121.9734 122.3287 122.6000 122.9344 123.2943 123.8834 124.5914 125.0748 125.8261 125.9640 126.1648 126.4698 126.7429 126.8986 126.9081 127.7830 128.0671 128.2281 128.5928 128.9245 129.0233 129.1356 129.3202 129.4290 130.5108 131.3751 131.6120 131.9160 132.5526 132.8013 132.9450 132.9930 133.0842 133.1977 133.2582 133.5126 133.8194 134.2484 134.3506 134.4989 134.6074 134.8287 135.2248 135.7600 136.0142 136.3680 137.2478 137.6262 137.8713 138.1865 138.3447 138.5740 138.7986 139.1694 139.6506 140.6377 141.1181 141.4326 141.8609 142.3573 142.6512 142.9484 143.1345 143.5762 143.7333 144.1333 144.3084 144.4628 144.6607 145.2073 145.6892 146.1314 146.8437 147.0643 147.1306 147.4580 147.8024 147.8660 147.9100 148.0063 148.1891 148.3984 148.4035 148.5993 149.4205 149.7425 149.8928 150.0223 150.4016 150.4647 150.8342 151.3246 151.6973 151.8233 152.2090 152.2973 152.6177 153.1256 153.9473 154.1406 154.2395 154.5909 154.7066 155.4889 155.7769 156.4399 156.5150 157.1494 157.6864 157.9274 158.1099 159.1213 160.1725 160.6186 161.0126 161.3626 161.8011 162.2772 162.7704 163.3471 163.6790 165.5793 166.6710 167.9285 168.2260 168.4326 168.6655 171.5603 171.8884 172.1629 172.9023 173.1009 177.2778 178.1966 180.2837 181.3964 183.2233 183.7395 183.7918 184.0031 184.5843 185.4604 186.6374 187.2371 187.5159 188.1578 188.7332 189.1251 189.6387 190.2919 191.5087 192.2675 192.7681 193.6900 194.9083 196.3714 197.2179 199.5873 200.2737 201.3232 201.9309 203.1401 215.6202 216.6292 229.3254 230.8434 247.3293 247.4731 260.2055 444.5716 527.4011 621.3306 629.2059 633.3111 634.5341 635.2014 636.5897 636.8468 637.0705 638.9357 643.8423 646.0443 646.4284 660.2831 878.9547 1203.0635 1204.2923 1206.4791 1207.8505 -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 S P O 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 -0.344688 0.661607 -0.273265 -0.312139 -0.308502 -0.122514 -0.146914 0.303796 0.007643 0.205575 -0.211833 0.022191 -0.002932 -0.175735 -0.159052 -0.125167 -0.126051 -0.233001 -0.216174 -0.105688 0.129462 0.097394 0.096515 0.096260 0.098608 0.112795 0.136040 0.089347 0.084679 0.085366 0.088664 0.078515 0.085038 0.126226 0.128814 0.129120 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 S P O 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 16.3447 14.3384 8.2733 8.3121 8.3085 8.1225 7.1469 5.6962 5.9924 5.7944 6.2118 5.9778 6.0029 6.1757 6.1591 6.1252 6.1261 6.2330 6.2162 6.1057 0.8705 0.9026 0.9035 0.9037 0.9014 0.8872 0.8640 0.9107 0.9153 0.9146 0.9113 0.9215 0.9150 0.8738 0.8712 0.8709 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 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 -0.3447 0.6616 -0.2733 -0.3121 -0.3085 -0.1225 -0.1469 0.3038 0.0076 0.2056 -0.2118 0.0222 -0.0029 -0.1757 -0.1591 -0.1252 -0.1261 -0.2330 -0.2162 -0.1057 0.1295 0.0974 0.0965 0.0963 0.0986 0.1128 0.1360 0.0893 0.0847 0.0854 0.0887 0.0785 0.0850 0.1262 0.1288 0.1291 2.1048 5.5321 2.1984 2.0626 2.1096 2.2613 2.8270 3.7697 3.7314 4.2407 3.9143 3.8754 3.9048 4.0116 4.0049 3.9783 3.9589 3.9168 3.8913 3.9575 1.0258 1.0057 0.9954 0.9925 1.0122 1.0155 1.0203 1.0146 1.0025 1.0208 1.0129 1.0156 1.0059 1.0030 1.0031 0.9994 2.1048 5.5321 2.1984 2.0626 2.1096 2.2613 2.8270 3.7697 3.7314 4.2407 3.9143 3.8754 3.9048 4.0116 4.0049 3.9783 3.9589 3.9168 3.8913 3.9575 1.0258 1.0057 0.9954 0.9925 1.0122 1.0155 1.0203 1.0146 1.0025 1.0208 1.0129 1.0156 1.0059 1.0030 1.0031 0.9994 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 1.9603 1.0833 1.1416 1.1756 1.0890 0.8549 0.8840 0.9520 1.1694 0.1161 1.7025 0.9334 1.6111 1.3751 1.4029 1.3136 0.9239 0.9691 0.9880 0.9809 0.9592 0.9836 0.9940 1.4870 0.9698 1.4676 0.9494 1.4178 0.9755 1.4283 0.9760 0.9880 0.9892 0.9821 0.9869 0.9809 0.9848 0.9731 0 1 1 2 1 3 1 4 2 9 3 11 4 12 5 6 5 7 6 7 6 9 7 8 7 10 8 13 8 14 9 10 10 20 11 17 11 21 11 22 12 18 12 23 12 24 13 15 13 25 14 16 14 26 15 19 15 33 16 19 16 34 17 27 17 28 17 29 18 30 18 31 18 32 19 35 -0.015990663 -1600.382454887157 -1.63762 2.43668 0.79907 1.79448 -1.87077 -0.07628 -20.19884 17.96570 -2.23313 2.37302 6.03173