Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O 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 H 1 1 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.1409,1.0857,-1.3209;-.281,-.8764,1.4364;-1.2614,.2924,.0056;-1.9807,-.699,-1.0118;-2.0963,1.29,.7209;.7998,2.3459,-.251;.4494,-2.1247,.4018;-3.4177,-.9027,-.9878;1.9894,2.1238,.4321;-.2676,-3.2817,.1164;.141,3.5668,-.1468;1.7464,-1.9634,-.0719;-3.8913,-1.645,.2363;2.5193,3.1303,1.2272;.3157,-4.276,-.6546;.6788,4.5673,.6488;2.3218,-2.9623,-.8444;1.8653,4.3496,1.3371;1.6079,-4.1162,-1.1377;-3.9159,.0626,-1.082;-3.6216,-1.4739,-1.8907;2.5036,1.1767,.3423;-1.2718,-3.4092,.4974;-.7789,3.7387,-.6893;2.3066,-1.0687,.1624;-4.96,-1.8348,.1314;-3.393,-2.6073,.346;-3.75,-1.0696,1.151;3.4448,2.9589,1.7604;-.2416,-5.1761,-.8772;.1696,5.5184,.7291;3.3299,-2.8365,-1.2163;2.2824,5.133,1.956;2.06,-4.8934,-1.7394; 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 1102 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 832 ENuc 1887.7912000246 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 6.867e-06 Time for diagonalization 0.265 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.412 sec 16 16 15 8 8 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 1 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.1409,1.0857,-1.3209;-.281,-.8764,1.4364;-1.2614,.2924,.0056;-1.9807,-.699,-1.0118;-2.0963,1.29,.7209;.7998,2.3459,-.251;.4494,-2.1247,.4018;-3.4177,-.9027,-.9878;1.9894,2.1238,.4321;-.2676,-3.2817,.1164;.141,3.5668,-.1468;1.7464,-1.9634,-.0719;-3.8913,-1.645,.2363;2.5193,3.1303,1.2272;.3157,-4.276,-.6546;.6788,4.5673,.6488;2.3218,-2.9624,-.8444;1.8653,4.3496,1.3371;1.6079,-4.1162,-1.1377;-3.9159,.0626,-1.082;-3.6216,-1.4739,-1.8907;2.5036,1.1767,.3423;-1.2718,-3.4092,.4974;-.7789,3.7387,-.6893;2.3066,-1.0687,.1624;-4.96,-1.8348,.1314;-3.393,-2.6073,.346;-3.75,-1.0696,1.151;3.4448,2.9589,1.7604;-.2416,-5.1761,-.8772;.1696,5.5184,.7291;3.3299,-2.8365,-1.2163;2.2824,5.133,1.956;2.06,-4.8934,-1.7395; 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" 295.2523609999998 AuxInfo=1/0/N:13,8,18,19,14,16,15,17,9,11,10,12,6,7,5,4,3,1,2/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)(18,19)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1,17.4/rA:34nSSP4OO1C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;s1;s2;s4;s6;s7;s6;s7;s8;s9;s10;s11;s12;s14s16;s15s17;s8;s8;s9;s10;s11;s12;s13;s13;s13;s14;s15;s16;s17;s18;s19;/rC:.1409,1.0857,-1.3209;-.281,-.8764,1.4364;-1.2614,.2924,.0056;-1.9807,-.699,-1.0118;-2.0963,1.29,.7209;.7998,2.3459,-.251;.4494,-2.1247,.4018;-3.4177,-.9027,-.9878;1.9894,2.1238,.4321;-.2676,-3.2817,.1164;.141,3.5668,-.1468;1.7464,-1.9634,-.0719;-3.8913,-1.645,.2363;2.5193,3.1303,1.2272;.3157,-4.276,-.6546;.6788,4.5673,.6488;2.3218,-2.9623,-.8444;1.8653,4.3496,1.3371;1.6079,-4.1162,-1.1377;-3.9159,.0626,-1.082;-3.6216,-1.4739,-1.8907;2.5036,1.1767,.3423;-1.2718,-3.4092,.4974;-.7789,3.7387,-.6893;2.3066,-1.0687,.1624;-4.96,-1.8348,.1314;-3.393,-2.6073,.346;-3.75,-1.0696,1.151;3.4448,2.9589,1.7604;-.2416,-5.1761,-.8772;.1696,5.5184,.7291;3.3299,-2.8365,-1.2163;2.2824,5.133,1.956;2.06,-4.8934,-1.7394; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.5200 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 2007 GEPOL Volume 2177.5932 GEPOL Surface-area 1158.2260 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1830.89536718 1887.79120002 -3718.68656720 -6271.20514427 2552.51857707 -0.03279398 -3656.63709070 1825.74172352 2.00282277 81.000043724769 81.000043724769 162.000087449537 -123.396438498543 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.9576 -2420.9288 -2102.8786 -524.5411 -522.8801 -281.2769 -280.9129 -280.8902 -280.0342 -280.0247 -280.0226 -280.0099 -279.9101 -279.9066 -279.8730 -279.8690 -279.8645 -279.8614 -279.2771 -219.5038 -219.4724 -184.1900 -163.8121 -163.7800 -163.7254 -163.6941 -163.5898 -163.5601 -133.9295 -133.9071 -133.8769 -32.3864 -30.0812 -27.1146 -27.0650 -25.1827 -24.7580 -24.0378 -23.7815 -23.7602 -22.8324 -22.3725 -20.7491 -19.7539 -19.6863 -19.3089 -19.1630 -18.0668 -17.1316 -16.9676 -16.2929 -16.0896 -15.5192 -15.4264 -15.2666 -15.1143 -15.0242 -14.4954 -14.3785 -14.3067 -14.2508 -13.8292 -13.6610 -13.3487 -13.0189 -12.9676 -12.7946 -12.2119 -12.1822 -12.0560 -11.9642 -11.7424 -11.3848 -11.3232 -10.9694 -10.2549 -9.7202 -9.5687 -9.5370 -9.2825 -9.1903 0.7827 1.0211 1.4556 1.5201 2.1167 2.2935 2.9255 3.3878 3.7225 4.1138 4.2497 4.4191 4.5454 4.6179 4.8276 4.8676 5.0157 5.1755 5.2275 5.3647 5.5925 5.6784 5.7446 5.8760 5.9356 6.0546 6.1711 6.2878 6.4292 6.9039 7.0673 7.1652 7.3125 7.5616 7.6926 7.7019 7.8395 7.9189 8.1417 8.2356 8.3809 8.4509 8.6493 8.6887 8.7493 8.7938 8.8626 8.9537 9.0253 9.2854 9.3657 9.4089 9.7777 9.8973 10.1209 10.3142 10.3298 10.6056 10.7901 10.8841 11.0035 11.1073 11.2816 11.4199 11.5212 11.6413 11.7372 11.9269 12.0143 12.2057 12.3911 12.4740 12.6148 12.7292 12.9677 12.9976 13.1135 13.3084 13.5555 13.6647 13.7016 13.9391 13.9642 14.0413 14.0993 14.1264 14.2684 14.4807 14.6000 14.7357 14.7603 14.9974 15.0452 15.3346 15.3779 15.5106 15.6411 15.8021 15.9068 16.0228 16.0657 16.1808 16.2208 16.4046 16.6758 17.0722 17.1415 17.3398 17.4566 17.8404 17.9270 17.9714 18.1933 18.3351 18.4931 18.9053 18.9988 19.0413 19.1451 19.3589 19.6206 19.8322 19.9321 20.2005 20.2510 20.6207 20.7198 20.7821 21.0346 21.0973 21.3539 21.5724 21.7294 21.8505 21.8779 22.0729 22.2758 22.2974 22.4454 22.5018 22.8837 23.1265 23.1993 23.3150 23.4601 23.5093 23.8085 23.8546 24.0827 24.4481 24.5055 24.8898 24.9071 25.2119 25.3576 25.5507 25.6204 25.8984 26.0250 26.4301 26.6466 26.9271 27.2713 27.4436 27.5649 27.9574 28.1516 28.3076 28.4196 28.6072 28.7606 28.9301 29.0708 29.0898 29.2741 29.3771 29.6016 29.6407 29.7840 29.9748 30.2154 30.3181 30.4961 30.9053 30.9386 31.1565 31.2791 31.4638 31.9050 32.1785 32.2806 32.5514 32.6791 32.8886 32.9217 33.2064 33.3838 33.4934 33.6522 33.9010 34.1333 34.5108 34.7281 34.9027 34.9709 35.0865 35.1989 35.4654 35.5302 35.8566 36.0475 36.2099 36.3341 36.6398 36.6721 36.9609 36.9965 37.2616 37.5195 37.5872 37.7247 37.8574 37.9724 38.2184 38.4268 38.5420 38.7304 38.9433 38.9974 39.1292 39.4654 39.5311 39.6765 39.7595 39.9550 40.1200 40.2311 40.4051 40.8402 41.0353 41.2339 41.4427 41.5738 41.7923 41.9589 42.0945 42.2794 42.3520 42.6244 42.7136 42.9843 43.1737 43.3776 43.4396 43.7239 43.9224 43.9742 44.3125 44.4384 44.5838 44.7046 44.9971 45.1759 45.3641 45.4057 45.5953 45.7532 45.7865 46.1088 46.2425 46.3622 46.4751 46.6436 46.9096 47.0509 47.3037 47.4209 47.5038 47.6215 47.8620 47.9859 48.2264 48.3409 48.7478 48.8704 49.0892 49.2369 49.4204 49.9442 50.3478 50.3826 50.7130 50.9458 51.3794 51.6491 51.9116 51.9884 52.0935 52.3956 52.8062 53.0342 53.2116 53.4035 53.6411 53.9290 54.1762 54.4753 54.6474 54.8622 55.1911 55.3959 55.8524 55.9810 56.0924 56.4648 56.8048 56.9707 57.1101 57.2749 57.3995 57.4483 57.5675 57.7454 58.1341 58.2289 58.4261 58.6693 59.1207 59.6557 59.8530 60.1720 60.6551 61.2972 61.6387 62.1627 62.1863 62.6062 63.1627 63.4913 63.5796 63.7737 63.9965 64.1207 64.5558 64.9265 65.0236 65.1632 65.2397 65.5855 65.7964 66.1135 66.2969 67.0087 67.1380 67.4097 67.4681 67.6229 67.7304 68.0884 68.3861 68.9215 69.3462 69.6891 69.7391 71.2529 71.4631 71.7843 71.9260 72.1029 72.2862 73.3230 74.2270 74.3722 74.7377 74.7919 74.9390 75.0175 75.5513 76.1132 76.2704 76.4585 76.6453 76.8333 76.8908 77.1750 77.5170 77.5309 77.7717 77.7903 78.0682 78.3652 78.5255 78.5408 78.7653 78.8680 79.1124 79.4545 79.6033 79.8193 80.0784 80.2851 80.4835 80.7800 80.9890 81.2616 81.4737 81.7270 81.7563 82.0871 82.1753 82.4797 82.6250 82.8540 82.9558 83.4606 83.6441 83.9774 84.2198 84.2869 84.5495 84.7498 84.9799 85.1840 85.2005 85.3009 85.3548 85.6034 85.7591 85.8449 85.9900 86.0026 86.2980 86.5436 86.7267 86.8501 87.0026 87.2696 87.5306 87.8300 87.9197 88.1158 88.2120 88.3403 88.8545 88.9195 88.9626 89.1737 89.2265 89.3521 89.3897 89.5813 89.7965 89.8647 90.0111 90.0674 90.1638 90.5058 90.5453 90.7339 90.9998 91.0771 91.3770 91.5420 92.4334 92.8615 92.9289 93.0557 93.1793 93.2776 93.6052 93.6458 93.6976 93.7609 93.9313 94.2306 94.7468 94.8517 94.9185 95.0742 95.3246 95.8923 96.1026 96.3576 96.7009 96.9503 97.0201 97.0969 97.2516 97.3667 97.5701 97.7444 98.0862 98.3781 98.7958 99.0107 99.1960 99.3938 99.6413 100.1677 100.1801 100.6210 100.9331 101.3971 101.4269 101.8155 102.1188 102.3140 102.3451 102.5362 102.6345 102.7107 102.9791 103.8655 103.9293 105.3443 105.4369 105.4912 105.5150 105.5671 105.5808 105.8152 105.8382 105.8730 106.2622 106.4244 106.6969 106.8241 107.0371 107.2023 107.3095 107.5426 107.5760 107.6987 107.7577 108.0004 108.3125 108.6264 108.8385 108.9748 109.4041 109.4561 109.6400 109.7319 109.8432 110.0931 110.2929 111.0899 111.3685 112.1053 112.1080 112.3328 112.8371 113.1986 113.3775 113.7576 114.1207 114.4174 114.6700 114.9491 115.0839 115.1939 115.2502 115.4740 115.9536 116.2874 116.3586 117.0560 117.1690 117.2520 117.4390 117.6497 117.9027 118.1862 118.4602 118.4901 118.6569 118.7453 119.0270 119.2577 119.3660 119.4811 119.5592 120.1410 120.3710 120.5057 120.7088 121.0121 121.2785 121.4022 121.5103 121.7166 121.9588 122.0750 122.6391 122.9487 123.2687 125.2381 125.2852 126.3326 126.4847 126.6073 126.9440 128.3320 128.6587 128.7499 128.7858 129.1403 129.2464 129.2784 129.7616 129.8895 130.0258 130.1741 130.3957 131.2316 131.3913 131.8866 131.9750 132.5848 132.7838 133.0369 133.1248 133.4638 133.8502 133.9344 134.2682 134.3767 134.9127 135.2847 135.4508 136.8405 137.7133 137.7445 138.1711 138.4028 138.5214 138.7170 138.8215 141.4007 141.5759 141.8819 142.3314 142.8273 143.1862 143.2567 143.5517 144.0075 144.0722 144.1400 144.6815 144.7701 145.1651 145.6732 146.4241 146.5282 146.5942 147.3407 148.1836 148.2349 148.3415 148.4337 148.6185 149.0246 149.0424 149.3504 149.6491 150.0865 150.3966 150.7897 150.8750 151.0438 151.9361 152.2781 152.9349 153.6074 154.4011 154.7321 154.9341 155.7683 156.6826 157.0317 157.0784 157.4861 158.1215 158.5331 159.0279 159.2088 162.3259 162.8803 163.8120 164.7931 164.8700 166.1007 167.3785 167.4734 169.2092 170.3013 170.7306 171.3154 175.3124 175.8088 176.4242 177.3526 181.8806 181.9763 182.9502 185.1428 185.7989 187.6119 188.2169 188.4458 189.3089 189.3416 189.7029 189.9246 190.9867 191.7632 192.4407 192.6561 196.8279 197.0969 198.5582 199.9392 212.1607 217.1096 236.1088 247.6749 249.0973 256.4240 256.6280 261.9803 262.1708 446.1210 542.2686 542.7281 613.4619 615.3890 628.8921 629.4248 633.7649 634.1495 634.4215 634.5700 635.6402 636.1519 636.4409 646.7857 656.2915 656.4203 1195.6493 1203.8584 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 S S P O O 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 H -0.139002 -0.135238 0.709201 -0.356612 -0.642144 0.047821 0.001060 0.043829 -0.107826 -0.086190 -0.118785 -0.070533 -0.267813 -0.201161 -0.223258 -0.179793 -0.231310 -0.109469 -0.084320 0.107428 0.111613 0.174428 0.173477 0.144189 0.177168 0.107083 0.095409 0.087626 0.160716 0.160821 0.162612 0.159606 0.164613 0.164752 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 S S P O O 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 H 16.1390 16.1352 14.2908 8.3566 8.6421 5.9522 5.9989 5.9562 6.1078 6.0862 6.1188 6.0705 6.2678 6.2012 6.2233 6.1798 6.2313 6.1095 6.0843 0.8926 0.8884 0.8256 0.8265 0.8558 0.8228 0.8929 0.9046 0.9124 0.8393 0.8392 0.8374 0.8404 0.8354 0.8352 16.0000 16.0000 15.0000 8.0000 8.0000 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 1.0000 -0.1390 -0.1352 0.7092 -0.3566 -0.6421 0.0478 0.0011 0.0438 -0.1078 -0.0862 -0.1188 -0.0705 -0.2678 -0.2012 -0.2233 -0.1798 -0.2313 -0.1095 -0.0843 0.1074 0.1116 0.1744 0.1735 0.1442 0.1772 0.1071 0.0954 0.0876 0.1607 0.1608 0.1626 0.1596 0.1646 0.1648 2.3111 2.3165 5.3696 2.0895 1.9562 3.7157 3.7380 3.8250 3.8471 3.8491 3.9237 3.8021 3.9182 3.9627 3.9719 3.9290 3.9868 3.8592 3.8395 1.0033 0.9913 0.9777 0.9720 1.0053 0.9685 1.0107 1.0004 1.0149 0.9921 0.9915 0.9884 0.9930 0.9866 0.9858 2.3111 2.3165 5.3696 2.0895 1.9562 3.7157 3.7380 3.8250 3.8471 3.8491 3.9237 3.8021 3.9182 3.9627 3.9719 3.9290 3.9868 3.8592 3.8395 1.0033 0.9913 0.9777 0.9720 1.0053 0.9685 1.0107 1.0004 1.0149 0.9921 0.9915 0.9884 0.9930 0.9866 0.9858 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1384 0.9139 1.1322 0.9301 1.1671 1.8072 0.8383 1.3443 1.3626 1.3414 1.3264 0.9559 0.9963 0.9747 1.4218 0.9628 1.4226 0.9711 1.4279 0.9868 1.4188 0.9677 0.9821 0.9877 0.9843 1.4095 0.9825 1.3987 0.9837 1.3960 0.9803 1.4073 0.9849 0.9768 0.9771 0 2 0 5 1 2 1 6 2 3 2 4 3 7 5 8 5 10 6 9 6 11 7 12 7 19 7 20 8 13 8 21 9 14 9 22 10 15 10 23 11 16 11 24 12 25 12 26 12 27 13 17 13 28 14 18 14 29 15 17 15 30 16 18 16 31 17 32 18 33 -0.017944554 -1830.913311732272 -3.03592 3.80161 0.76569 -5.89941 4.58423 -1.31517 -0.51041 -0.23943 -0.74984 1.69653 4.31224