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 34 35 S S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 1 1 2 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8932,-1.0546,.7917;.3103,1.4015,1.3163;-.745,.5744,-1.8235;-1.1546,.6001,.0586;-1.5394,-.7884,.7418;-2.4176,1.4797,.5077;3.1368,-1.5883,-.4584;4.4427,-.83,-.2693;3.3377,-3.073,-.1732;2.594,-1.3971,-1.8671;1.806,.7332,.5372;-1.8237,-1.9864,-.007;-2.5886,2.8412,.0624;-3.2341,-1.987,-.5388;-4.0582,3.1688,.0915;5.1906,-1.2051,-.9724;4.3282,.2385,-.4592;4.8368,-.9553,.74;2.4058,-3.6326,-.2704;3.7368,-3.2443,.8275;4.048,-3.4881,-.8909;3.3215,-1.7684,-2.5931;1.6618,-1.9427,-2.0111;2.4075,-.349,-2.1006;2.6361,1.2549,1.014;1.7967,.9889,-.522;-1.0937,-2.0985,-.8101;-1.6696,-2.7993,.7004;-2.0249,3.5,.7258;-2.1878,2.9531,-.9474;-3.3869,-1.2016,-1.2794;-3.4336,-2.9436,-1.0226;-3.9628,-1.8584,.2615;-4.6226,2.5236,-.5814;-4.4722,3.0776,1.0956;-4.1986,4.1992,-.2346; 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 974 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 803 ENuc 1715.7293845366 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 1.632e-04 Time for diagonalization 0.253 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.146 sec Total time needed 0.402 sec 16 16 16 15 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8932,-1.0546,.7917;.3103,1.4015,1.3163;-.745,.5744,-1.8235;-1.1546,.6001,.0586;-1.5394,-.7884,.7418;-2.4176,1.4797,.5077;3.1368,-1.5883,-.4584;4.4427,-.83,-.2693;3.3377,-3.073,-.1732;2.594,-1.3971,-1.8671;1.806,.7332,.5372;-1.8237,-1.9864,-.007;-2.5886,2.8412,.0624;-3.2341,-1.987,-.5388;-4.0582,3.1688,.0915;5.1906,-1.2051,-.9724;4.3282,.2385,-.4592;4.8368,-.9553,.74;2.4058,-3.6326,-.2704;3.7368,-3.2443,.8275;4.048,-3.4881,-.8909;3.3215,-1.7684,-2.5931;1.6618,-1.9427,-2.0111;2.4075,-.349,-2.1006;2.6361,1.2549,1.014;1.7967,.9889,-.522;-1.0937,-2.0985,-.8101;-1.6696,-2.7993,.7004;-2.0249,3.5,.7258;-2.1878,2.9531,-.9474;-3.3869,-1.2016,-1.2794;-3.4336,-2.9436,-1.0226;-3.9628,-1.8584,.2615;-4.6226,2.5236,-.5814;-4.4722,3.0776,1.0956;-4.1986,4.1992,-.2346; 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" 267.2638609999999 AuxInfo=1/0/N:14,15,8,9,10,12,13,11,7,5,6,4,3,1,2/E:(1,2)(3,4,5)(6,7)(10,11)/CRV:12.4,13.1/rA:36nSSS1P4OOCCCCCCCCCHHHHHHHHHHHHHHHHHHHHH/rB:;;s2s3;s4;s4;s1;s7;s7;s7;s1s2;s5;s6;s12;s13;s8;s8;s8;s9;s9;s9;s10;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:1.8932,-1.0546,.7917;.3103,1.4015,1.3163;-.745,.5744,-1.8235;-1.1546,.6001,.0586;-1.5394,-.7884,.7418;-2.4176,1.4797,.5077;3.1368,-1.5883,-.4584;4.4427,-.83,-.2693;3.3377,-3.073,-.1732;2.594,-1.3971,-1.8671;1.806,.7332,.5372;-1.8237,-1.9864,-.007;-2.5886,2.8412,.0624;-3.2341,-1.987,-.5388;-4.0582,3.1688,.0915;5.1906,-1.2051,-.9724;4.3282,.2385,-.4592;4.8368,-.9553,.74;2.4058,-3.6326,-.2704;3.7368,-3.2443,.8275;4.048,-3.4881,-.8909;3.3215,-1.7684,-2.5931;1.6618,-1.9427,-2.0111;2.4075,-.349,-2.1006;2.6361,1.2549,1.014;1.7967,.9889,-.522;-1.0937,-2.0985,-.8101;-1.6696,-2.7993,.7004;-2.0249,3.5,.7258;-2.1878,2.9531,-.9474;-3.3869,-1.2016,-1.2794;-3.4336,-2.9436,-1.0226;-3.9628,-1.8584,.2615;-4.6226,2.5236,-.5814;-4.4722,3.0776,1.0956;-4.1986,4.1992,-.2346; 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 2049 GEPOL Volume 2196.6611 GEPOL Surface-area 1129.5223 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -2042.18687233 1715.72938454 -3757.91625686 -6227.24372536 2469.32746850 -0.01878288 -4079.17025661 2036.98338429 2.00255451 77.000018351309 77.000018351309 154.000036702619 -124.862662335764 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2420.8519 -2420.0784 -2419.3859 -2103.0866 -524.3979 -524.3491 -281.1881 -281.1569 -281.1175 -280.6913 -279.2406 -279.2058 -279.1983 -279.1413 -279.0758 -219.3937 -218.6043 -217.9718 -184.3602 -163.7021 -163.6161 -163.4787 -162.9300 -162.8308 -162.6738 -162.2795 -162.1245 -162.1206 -134.0939 -134.0853 -134.0505 -32.6297 -31.5203 -26.1169 -25.2590 -24.3183 -23.7100 -23.0293 -22.1596 -21.7899 -21.7171 -20.8531 -19.9366 -19.8468 -17.9938 -17.3718 -17.0698 -16.2572 -15.8450 -15.7201 -15.3780 -14.9734 -14.7185 -14.6223 -14.5729 -14.0983 -13.7714 -13.3692 -13.3089 -13.0524 -12.9429 -12.8972 -12.7750 -12.3932 -12.3771 -11.9754 -11.8902 -11.6572 -11.5792 -11.4052 -11.2154 -10.7594 -10.4697 -9.8208 -9.3459 -9.0683 -8.5215 1.7140 2.7756 2.8391 3.0480 3.1849 3.5589 3.6579 3.8969 4.0936 4.3107 4.3136 4.6306 4.7233 4.8323 5.0681 5.1031 5.2534 5.3713 5.4386 5.5872 5.6943 5.7140 5.8856 6.0456 6.1053 6.2451 6.3437 6.4421 6.6053 6.6587 6.7197 6.8616 6.9665 7.1703 7.2184 7.6180 7.6964 7.7805 7.9654 7.9963 8.4318 8.5926 8.7094 8.8245 8.9657 9.0823 9.3099 9.4625 9.4826 9.7356 9.8824 10.0433 10.2009 10.2966 10.4868 10.6925 10.8679 11.1186 11.2101 11.4262 11.6858 11.7602 11.9147 12.1587 12.3784 12.6809 12.7339 13.0028 13.1731 13.2054 13.3429 13.4857 13.5163 13.6527 13.7939 13.8353 14.0966 14.2161 14.2536 14.4085 14.4864 14.5993 14.6960 14.7275 14.8817 14.9217 15.0511 15.1045 15.1762 15.2247 15.3493 15.4492 15.5187 15.7807 15.9263 16.1225 16.1969 16.2833 16.4286 16.5556 16.6688 16.9858 17.0586 17.2190 17.3127 17.6663 17.7779 17.9933 18.1173 18.4179 18.4326 18.6529 18.9635 19.2379 19.2984 19.4951 19.9143 20.1136 20.3401 20.4376 20.9166 21.2220 21.4650 21.5445 21.8513 22.0248 22.3465 22.3747 22.7244 22.7627 22.8319 23.1152 23.3231 23.7828 23.8467 23.9584 24.4750 24.5922 24.7425 25.1017 25.2338 25.5032 25.7164 25.9747 26.1888 26.2805 26.5601 26.7459 26.9819 27.1649 27.4054 27.5114 27.8016 27.9716 28.1187 28.2734 28.2768 28.4909 28.5229 28.7017 28.8637 29.0482 29.4075 29.7178 29.7456 30.0725 30.1498 30.2852 30.3776 30.5044 30.7879 31.1432 31.2180 31.3933 31.5266 31.9185 31.9538 32.2416 32.5324 32.6640 32.8682 32.8960 33.2466 33.3229 33.6549 33.7644 33.9284 34.0458 34.1205 34.5020 34.6789 34.7771 34.9557 35.0711 35.2620 35.3548 35.5565 35.5809 35.9143 36.2395 36.4484 37.0003 37.1560 37.3496 37.5238 38.0629 38.2626 38.4369 38.6061 38.7258 38.9019 39.2737 39.3264 39.8389 40.0812 40.1830 40.4189 40.4949 40.8647 41.0530 41.1822 41.2542 41.3369 41.6273 41.7490 41.7563 41.9651 42.0962 42.1542 42.3518 42.5553 42.5832 42.6413 42.7707 42.8854 43.2577 43.3261 43.3351 43.5226 43.7240 43.9140 43.9742 44.1071 44.3316 44.4393 44.4794 44.8539 45.1376 45.2901 45.3985 45.4455 45.4854 45.7390 45.8971 46.0039 46.0739 46.2350 46.4774 46.5492 46.8139 46.8692 46.9939 47.1834 47.2689 47.5618 47.6817 47.8858 48.0188 48.2340 48.3828 48.8731 49.0966 49.2063 49.2617 49.9481 50.1534 50.2408 50.5517 50.8308 51.3212 51.5314 51.9253 52.2214 52.2772 52.5856 53.0149 53.1967 53.4091 53.9128 54.3336 54.4728 54.8685 55.0600 55.2043 55.4662 55.7602 56.0020 56.2056 56.5309 56.8411 57.1152 57.4867 57.7165 57.8579 58.0828 58.3424 58.8572 59.2462 59.6621 59.7972 59.8861 60.3550 60.7585 61.0872 61.2860 61.3961 61.5678 61.6658 62.1616 62.4979 62.9782 63.4542 63.4644 64.1109 64.4491 64.4757 64.6468 65.1165 65.4909 66.0176 66.3728 67.0130 67.0904 67.2503 67.4561 68.0918 68.3385 69.6165 70.1963 70.4789 70.5769 70.8899 71.2092 71.3632 71.5600 71.8005 72.0013 72.0699 72.4082 72.5062 72.6144 72.8344 73.0551 73.5425 73.7492 74.0268 74.3996 74.5915 74.6889 75.2640 75.9852 76.2193 76.3861 76.8626 77.0806 77.4908 77.6289 77.9080 78.0182 78.4835 78.6913 78.9915 79.0928 79.2774 79.7716 79.8925 80.4219 80.4928 80.7252 80.7790 81.0981 81.2438 81.4162 81.5203 81.6708 82.0069 82.0753 82.8323 82.8392 83.4854 83.5839 83.8868 84.1403 84.3454 84.4012 84.6635 84.7785 85.1252 85.3097 85.3885 85.5069 85.6375 85.8053 85.8551 86.0303 86.1335 86.2936 86.5534 86.6980 86.9227 87.4560 87.5841 87.8411 88.0986 88.3686 88.6475 88.8851 89.0027 89.2095 89.4472 89.6768 89.7790 90.1045 90.2185 90.5488 90.7014 90.8815 91.4246 91.5005 91.9467 92.2713 92.3370 92.4512 93.0895 93.1956 93.3144 93.5441 93.7391 93.8736 94.1261 94.4854 94.5952 94.7373 95.0231 95.1793 95.4900 96.1758 96.7394 97.1114 97.3920 97.5744 97.8308 98.0786 98.1079 98.2918 98.8742 98.9007 98.9679 99.3314 99.4744 99.7763 100.2545 100.5522 100.6613 100.7858 100.9244 100.9932 101.3465 101.4055 101.6255 101.7875 102.1588 102.2815 102.6346 102.9750 103.2694 103.3692 103.4884 104.2791 104.4345 104.7260 104.9395 105.2689 105.3413 105.4406 105.7534 105.7908 106.0938 106.2260 106.4953 106.6990 107.0031 107.2361 107.3319 107.8045 107.9485 108.6652 108.9039 108.9932 109.2332 109.7727 109.9983 110.1419 110.6179 110.7612 110.8825 111.1539 111.2248 111.5049 111.8388 111.9131 112.4271 112.6197 112.7862 113.0207 113.4050 113.5543 113.6418 113.6971 113.7974 114.2649 114.4220 114.4970 114.5668 114.8455 115.0126 115.1629 115.3558 115.5459 115.8938 116.3045 116.4400 116.5481 116.6727 117.0324 117.1063 117.3910 117.6805 117.7642 117.8978 118.2422 118.4204 118.6893 118.8525 119.3204 119.7436 119.9429 120.1987 121.2624 121.5200 121.6523 121.8485 122.4281 122.6183 122.8566 122.9264 123.1277 123.3851 123.7857 124.3160 126.0934 126.2101 126.8848 126.9743 127.2366 128.1028 128.3982 128.5259 128.6790 128.9250 129.2348 129.2790 129.5172 129.6939 130.0864 130.2798 130.6085 131.4152 131.6859 132.0762 133.0575 133.1588 133.2550 133.3084 133.5572 133.6189 133.7554 133.9191 134.0655 134.5350 134.6129 134.8187 134.8800 134.9424 135.1792 136.5586 136.9464 138.2754 138.3948 138.6653 141.4529 141.6729 141.7619 142.3881 142.6608 142.9830 143.2230 143.5770 143.6495 143.8803 144.2565 145.0571 145.1883 145.4310 145.5023 145.5977 146.0268 146.3086 147.1316 147.3542 147.4698 148.1135 148.1673 148.2873 148.3516 148.3866 148.6146 148.6978 148.7442 148.9884 149.1025 149.4794 149.5656 149.8921 149.9853 150.1952 150.5183 150.6674 150.7512 151.0022 151.1656 152.2315 153.0969 153.6941 153.8069 153.9896 154.6723 154.7460 155.3196 155.4749 156.1426 156.3381 156.5768 156.8118 156.9823 157.7466 158.0389 158.1364 158.3086 158.4566 158.6075 159.7994 160.5405 160.9084 161.4444 162.5128 162.8826 166.4564 167.0243 168.0497 169.1778 171.1380 173.1203 179.5181 182.4820 183.6531 184.1964 185.1935 187.0682 187.5874 187.6188 187.7225 188.4163 188.9170 189.6502 189.9193 190.7001 191.2913 191.4453 191.8697 192.3637 193.1396 194.0894 195.1625 196.7892 197.1212 200.1936 201.0849 201.2782 210.8100 219.2240 230.8154 246.3261 247.6892 248.4959 250.5316 255.5570 257.8780 258.6396 261.0677 264.2778 432.1286 522.2551 528.5532 543.1130 620.2887 630.0388 636.1708 637.2194 646.0268 646.4440 646.5173 646.6644 650.8933 1203.2145 1203.8097 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 S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.184134 -0.156883 -0.451400 0.660938 -0.351118 -0.364404 0.192275 -0.320954 -0.290205 -0.321436 -0.119713 0.059473 0.037629 -0.243878 -0.241139 0.101040 0.098354 0.098037 0.104181 0.102938 0.098478 0.106272 0.093093 0.091935 0.155376 0.132331 0.081169 0.111291 0.099857 0.090651 0.076533 0.096800 0.091279 0.086537 0.089758 0.089041 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 S S P O O C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 16.1841 16.1569 16.4514 14.3391 8.3511 8.3644 5.8077 6.3210 6.2902 6.3214 6.1197 5.9405 5.9624 6.2439 6.2411 0.8990 0.9016 0.9020 0.8958 0.8971 0.9015 0.8937 0.9069 0.9081 0.8446 0.8677 0.9188 0.8887 0.9001 0.9093 0.9235 0.9032 0.9087 0.9135 0.9102 0.9110 16.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1841 -0.1569 -0.4514 0.6609 -0.3511 -0.3644 0.1923 -0.3210 -0.2902 -0.3214 -0.1197 0.0595 0.0376 -0.2439 -0.2411 0.1010 0.0984 0.0980 0.1042 0.1029 0.0985 0.1063 0.0931 0.0919 0.1554 0.1323 0.0812 0.1113 0.0999 0.0907 0.0765 0.0968 0.0913 0.0865 0.0898 0.0890 2.2078 2.3108 1.9884 5.4034 2.0780 2.0955 3.8657 3.9229 3.8680 3.9522 3.9928 3.8296 3.8494 3.9389 3.9597 1.0040 1.0003 1.0127 1.0095 1.0117 1.0044 1.0069 1.0081 1.0050 0.9970 1.0247 1.0155 0.9915 0.9941 1.0070 1.0187 1.0078 1.0061 1.0069 1.0033 1.0061 2.2078 2.3108 1.9884 5.4034 2.0780 2.0955 3.8657 3.9229 3.8680 3.9522 3.9928 3.8296 3.8494 3.9389 3.9597 1.0040 1.0003 1.0127 1.0095 1.0117 1.0044 1.0069 1.0081 1.0050 0.9970 1.0247 1.0155 0.9915 0.9941 1.0070 1.0187 1.0078 1.0061 1.0069 1.0033 1.0061 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9758 1.0365 1.1153 0.9904 1.7684 1.1908 1.1717 0.8406 0.8647 0.9495 0.9388 0.9549 0.9819 0.9867 0.9915 0.9896 0.9904 0.9793 0.9865 0.9955 0.9851 0.9653 0.9633 0.9763 0.9901 0.9740 0.9789 0.9774 0.9726 0.9789 0.9851 0.9900 0.9901 0.9910 0.9824 0 6 0 10 1 3 1 10 2 3 3 4 3 5 4 11 5 12 6 7 6 8 6 9 7 15 7 16 7 17 8 18 8 19 8 20 9 21 9 22 9 23 10 24 10 25 11 13 11 26 11 27 12 14 12 28 12 29 13 30 13 31 13 32 14 33 14 34 14 35 -0.017461669 -2042.204333994436 6.15070 -5.58515 0.56555 -8.82091 8.86745 0.04654 -8.14659 7.71938 -0.42721 0.71030 1.80543