Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 H H H H 1 2 3 3 3 3 4 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 6 6 6 6 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-3.9346,-.7386,.0688;-2.1078,-.143,.0312;-1.1146,-1.4293,.2489;3.0287,.5816,-.337;-1.6285,.4943,-1.3669;3.2075,-1.3765,.7317;-1.6769,.9347,1.1926;4.4565,.805,-.3068;-2.5981,1.975,1.6517;.2352,-1.4991,.4436;4.6516,2.3054,-.3483;5.1108,.1038,-1.4812;-2.8453,3.0807,.643;1.0697,-.537,.0163;2.5244,-.5307,.1929;.5654,-2.7619,1.1526;-1.8461,-.1951,-2.6026;4.8589,.4143,.6302;-2.1709,2.3859,2.5654;-3.5365,1.4993,1.9339;-.7044,1.2212,1.2077;5.7168,2.5339,-.3236;4.1883,2.7939,.5093;4.2387,2.7386,-1.2606;4.9679,-.9761,-1.4472;6.1842,.2937,-1.4665;4.7178,.4759,-2.4285;-3.4668,3.8604,1.0845;-1.9099,3.5402,.3219;-3.3639,2.7071,-.2409;.68,.3178,-.52;.1349,-2.7418,2.1559;1.6311,-2.9291,1.2356;.117,-3.6065,.6271;-2.8712,-.5605,-2.6732;-1.6688,.5222,-3.3998;-1.154,-1.0305,-2.7103; 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 1057 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 829 ENuc 1602.7308056389 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 4.141e-05 Time for diagonalization 0.271 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.142 sec Total time needed 0.417 sec 16 15 8 8 8 8 7 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 1 1 1 1 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-3.9346,-.7386,.0688;-2.1078,-.143,.0312;-1.1146,-1.4293,.2489;3.0287,.5816,-.337;-1.6285,.4943,-1.3669;3.2075,-1.3765,.7317;-1.6769,.9347,1.1926;4.4565,.805,-.3068;-2.5981,1.975,1.6517;.2352,-1.4991,.4436;4.6516,2.3054,-.3483;5.1108,.1038,-1.4812;-2.8453,3.0807,.643;1.0697,-.537,.0163;2.5244,-.5307,.1929;.5654,-2.7619,1.1526;-1.8461,-.1951,-2.6026;4.8589,.4143,.6302;-2.1709,2.3859,2.5654;-3.5365,1.4993,1.9339;-.7044,1.2212,1.2077;5.7168,2.5339,-.3236;4.1883,2.7939,.5093;4.2387,2.7386,-1.2606;4.9679,-.9761,-1.4472;6.1842,.2937,-1.4665;4.7178,.4759,-2.4285;-3.4668,3.8604,1.0845;-1.9099,3.5402,.3219;-3.3639,2.7071,-.2409;.68,.3178,-.52;.1349,-2.7418,2.1559;1.6311,-2.9291,1.2356;.117,-3.6065,.6271;-2.8712,-.5605,-2.6732;-1.6688,.5222,-3.3998;-1.154,-1.0305,-2.7103; 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" 261.1500609999998 AuxInfo=1/0/N:13,11,12,16,17,9,14,8,10,15,7,6,5,4,3,2,1/E:(2,3)/CRV:7.3,9.3,10.3,12.1,16.4,17.1/rA:37nS1P4OOOO1NCCC3CCCC3C3CCHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;;s2;;s2;s4;s7;s3;s8;s8;s9;s10;s4s6s14;s10;s5;s8;s9;s9;s7;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s16;s16;s16;s17;s17;s17;/rC:-3.9346,-.7386,.0688;-2.1078,-.143,.0312;-1.1146,-1.4293,.2489;3.0287,.5816,-.337;-1.6285,.4943,-1.3669;3.2075,-1.3765,.7317;-1.6769,.9347,1.1926;4.4565,.805,-.3068;-2.5981,1.975,1.6517;.2352,-1.4991,.4436;4.6516,2.3054,-.3483;5.1108,.1038,-1.4812;-2.8453,3.0807,.643;1.0697,-.537,.0163;2.5244,-.5307,.1929;.5654,-2.7619,1.1526;-1.8461,-.1951,-2.6026;4.8589,.4143,.6302;-2.1709,2.3859,2.5654;-3.5365,1.4993,1.9339;-.7044,1.2212,1.2077;5.7168,2.5339,-.3236;4.1883,2.7939,.5093;4.2387,2.7386,-1.2606;4.9679,-.9761,-1.4472;6.1842,.2937,-1.4665;4.7178,.4759,-2.4285;-3.4668,3.8604,1.0845;-1.9099,3.5402,.3219;-3.3639,2.7071,-.2409;.68,.3178,-.52;.1349,-2.7418,2.1559;1.6311,-2.9291,1.2356;.117,-3.6065,.6271;-2.8712,-.5605,-2.6732;-1.6688,.5222,-3.3998;-1.154,-1.0305,-2.7103; 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 2231 GEPOL Volume 1997.7785 GEPOL Surface-area 1173.5907 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.51962705 1602.73080564 -3091.25043269 -5230.29116659 2139.04073389 -0.03034100 -2972.23605636 1483.71642930 2.00323727 75.000114730493 75.000114730493 150.000229460987 -107.348290008893 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.2845 -2103.2099 -524.8581 -524.5604 -524.3973 -523.0087 -392.8419 -283.4700 -282.4784 -281.2265 -280.9203 -280.4535 -279.7953 -279.4968 -279.1772 -279.1690 -279.1156 -217.8753 -184.4549 -162.1844 -162.0280 -162.0224 -134.2205 -134.1702 -134.1360 -33.5026 -33.0887 -31.8324 -30.9961 -28.2659 -25.4951 -24.8336 -23.7681 -22.9837 -22.8265 -22.1601 -21.8646 -20.8215 -20.2234 -19.6614 -18.2063 -18.0154 -17.4264 -17.1023 -16.8058 -16.0298 -15.9748 -15.6438 -15.4003 -15.2964 -14.9697 -14.8377 -14.5586 -14.4049 -13.9018 -13.8671 -13.4143 -13.2992 -13.2501 -13.0608 -13.0302 -12.9100 -12.6106 -12.5024 -12.2679 -11.9023 -11.6529 -11.5808 -11.2614 -10.9224 -10.4032 -10.2045 -9.5479 -9.3512 -9.1840 0.8643 3.0020 3.2292 3.5296 3.6674 3.8078 3.9343 4.1541 4.3938 4.5987 4.6506 4.7020 4.8316 4.8512 5.0826 5.1058 5.4295 5.5347 5.5822 5.6638 5.8146 5.9051 6.0008 6.0719 6.2292 6.3029 6.5199 6.5255 6.7162 6.8124 6.8683 6.9074 7.2783 7.5718 7.6072 7.7876 7.8270 7.9846 8.1245 8.2013 8.2494 8.4549 8.6104 8.8040 8.9256 9.1873 9.4400 9.5208 9.6692 9.8207 10.0396 10.1285 10.4935 10.5532 10.6661 11.0401 11.2018 11.2923 11.4713 11.6336 11.7544 11.9453 12.0464 12.2804 12.4498 12.5838 12.8090 13.0470 13.1127 13.1787 13.3719 13.4566 13.6457 13.7421 13.7935 13.9696 14.0266 14.1007 14.1513 14.2514 14.4358 14.5301 14.6251 14.6911 14.8549 14.9360 14.9619 15.0722 15.1630 15.2601 15.3228 15.4396 15.4851 15.5428 15.9409 15.9896 16.1084 16.3380 16.5944 16.6934 16.8198 16.9552 17.0968 17.2894 17.4754 17.6119 17.6575 18.1156 18.3872 18.7448 18.9551 19.0490 19.1028 19.3619 19.4535 19.5142 19.8392 20.0616 20.1419 20.4359 20.6735 21.0649 21.1925 21.3860 21.6690 21.8505 22.3099 22.6636 22.7757 22.9614 23.0404 23.1837 23.6051 23.7475 24.0122 24.3810 24.4101 24.6854 24.8593 25.0765 25.3232 25.3667 25.4669 25.6985 26.0577 26.2976 26.3412 26.4488 26.7159 26.8405 27.1987 27.2950 27.4471 27.5114 27.8856 27.9321 28.0356 28.1226 28.2432 28.4831 28.5992 28.7083 28.8055 29.0243 29.1594 29.2093 29.4765 29.5931 29.7197 29.9985 30.3942 30.5607 30.8617 31.1181 31.1258 31.3650 31.5530 31.7322 31.9429 32.1173 32.4184 32.4590 32.7097 32.8765 33.0659 33.1626 33.3819 33.6048 34.0231 34.1091 34.2637 34.4126 34.5833 34.6989 34.8995 35.0987 35.1261 35.6234 36.0503 36.1990 36.4218 36.6067 36.7400 37.0391 37.3085 37.5127 37.6905 37.8844 38.0921 38.2831 38.8458 38.9004 38.9508 39.3836 39.4397 39.7457 39.8709 40.1920 40.3857 40.5965 40.6985 40.9753 41.0305 41.2255 41.3985 41.6479 41.6929 41.8341 41.8804 41.9515 42.0926 42.2480 42.3289 42.4645 42.5266 42.8012 42.8597 42.8773 42.9784 43.2195 43.3211 43.7828 43.8217 43.9405 44.1949 44.3813 44.4170 44.4853 44.6171 44.9524 45.1736 45.2382 45.3382 45.5054 45.6600 46.0225 46.1377 46.2812 46.3584 46.5196 46.6571 46.9119 46.9862 47.4159 47.7559 47.8440 48.1165 48.2026 48.3623 48.5803 48.7842 48.9045 49.3665 49.4812 49.9232 50.1323 50.2804 50.6218 51.0556 51.2575 52.2470 52.8069 53.2385 53.3311 53.7414 53.7946 54.0945 54.5102 54.7319 54.8646 55.7049 55.8676 55.9891 56.4783 57.1866 57.4037 57.4904 57.5974 57.9009 58.3408 58.6851 58.7296 58.9855 59.2238 59.2871 59.9012 60.1136 60.2947 60.8594 61.0095 61.3784 61.5605 61.9841 62.3923 62.8707 62.9902 63.0779 63.3667 63.6336 64.0133 64.2295 64.6170 64.8789 65.7599 66.4618 66.4983 67.0261 67.0752 68.0133 68.5497 68.8629 69.1465 69.6498 69.8595 70.0732 70.4186 70.5235 70.6048 70.9515 71.1667 71.6339 71.8877 71.9840 72.2231 72.3748 72.5781 72.9053 73.1036 73.3646 73.5139 73.7413 74.2731 74.5848 74.7507 74.9131 75.3894 75.5246 75.9799 76.1968 76.6003 76.7847 77.0305 77.2566 77.7176 78.1753 78.3512 78.7463 78.8402 79.0475 79.1947 79.2588 79.3411 79.4887 79.5949 79.8356 80.1441 80.2753 80.6737 80.7415 80.8421 80.9463 81.2747 81.3428 81.5988 81.8554 82.0329 82.1673 82.4900 82.6185 82.9672 83.1293 83.3182 83.4650 83.8263 83.9648 84.1999 84.4129 84.5300 84.7456 84.8805 84.9289 85.3209 85.4858 85.6116 85.7577 85.9847 86.3032 86.4802 86.7435 86.7986 87.1173 87.2420 87.4443 87.5255 87.8387 87.9505 88.1026 88.4724 88.7154 88.7897 88.8226 89.1361 89.2691 89.3386 89.7285 89.9542 89.9963 90.3284 90.6551 90.8515 91.0382 91.2521 91.5382 91.8712 92.1191 92.4491 92.5900 93.0069 93.0870 93.4681 93.5016 93.6475 94.0779 94.2750 94.4165 94.7542 94.8640 95.4926 95.7173 95.7801 96.2082 96.5703 96.6610 97.0927 97.1865 97.3254 97.6310 97.7229 97.9021 97.9712 98.0602 98.3332 98.5417 98.7945 98.9714 99.2208 99.3378 99.7759 100.0067 100.0656 100.2505 100.3711 100.6542 100.9898 101.0882 101.3094 101.3453 101.6044 101.9417 102.1813 102.4850 102.5492 102.8797 103.0037 103.1605 103.4096 103.7542 104.1707 104.7466 104.8751 105.4352 105.4805 105.7328 105.8946 106.1229 106.3421 106.7538 107.2734 107.3602 107.5982 107.8874 108.0216 108.2273 108.5397 108.6545 108.9835 109.0899 109.4755 109.5884 109.7182 109.9901 110.1894 110.3251 110.7584 110.9219 111.3349 111.6781 111.7008 111.8720 112.2679 112.4692 112.5440 112.7363 113.1359 113.2894 113.3896 113.5423 113.6227 113.7644 113.9017 114.2944 114.4336 114.5629 114.7029 114.8428 114.9725 115.2582 115.3606 115.4489 115.6108 115.6514 116.0405 116.3438 116.6493 116.9894 117.2840 117.4504 117.6916 117.9722 118.2066 118.6672 118.8404 118.9954 119.3727 119.7775 119.9211 120.2564 120.5566 120.8186 120.9819 121.1249 121.4802 121.6851 122.1952 122.4929 123.1720 123.4301 123.8689 124.6121 125.0129 125.2089 125.5351 125.7968 126.3010 126.5197 126.5828 126.8779 126.9845 127.5032 128.0119 128.0523 128.4646 128.5942 128.9348 129.1872 130.3810 130.6488 130.7773 131.2203 131.6421 132.0877 132.2246 132.7300 132.9070 133.0255 133.2128 133.7187 134.2960 134.3615 134.7505 135.3479 135.6295 136.0133 136.3703 136.7787 137.1327 137.4189 137.4456 137.8165 138.2816 138.8130 139.3151 139.9069 139.9762 140.4405 140.6286 141.0520 141.3034 141.5185 142.3188 142.3831 142.6039 142.9738 143.2894 143.4959 143.5780 143.6830 144.2433 144.7545 145.1769 145.3716 145.4770 145.7643 145.9995 146.4236 146.6704 146.8675 147.3219 147.4581 147.5316 147.6091 147.8632 147.9011 148.4933 148.5739 148.6058 148.8524 148.9238 149.2724 149.3941 149.5468 149.9415 150.2830 150.7841 150.9380 151.2518 151.8441 152.1774 152.4249 152.5872 152.7813 153.2563 153.4562 153.6226 153.7154 154.2947 154.3245 154.5253 154.8995 155.1358 155.4711 155.5973 155.9923 156.4255 156.9374 157.0675 157.3393 157.4110 157.8703 158.2263 158.4958 158.8842 158.9392 158.9920 159.9422 161.3088 162.0686 162.4962 163.5842 164.9374 166.1537 166.4163 168.1776 168.6686 168.9962 171.6129 172.3472 172.5254 172.9907 174.9286 176.6742 176.9811 177.7151 178.5553 180.5869 180.8381 182.1025 182.7044 183.9966 185.1348 185.8004 186.8394 186.9619 187.0508 187.8794 188.2404 189.1371 190.1824 190.8234 191.3753 192.7743 193.4269 193.9512 196.0033 197.6782 198.6342 198.9918 200.7528 202.2406 205.2727 207.3059 215.2294 226.9813 229.0213 246.5590 247.4749 260.2835 447.5665 525.6297 622.4175 631.4029 636.2118 639.0668 642.0020 642.8546 645.9055 646.5018 648.0023 648.6836 893.3680 1198.7629 1200.2401 1206.3373 1212.5237 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 H H H H -0.449925 0.630970 -0.308804 -0.298800 -0.339441 -0.513160 -0.267509 0.158255 -0.029794 0.255336 -0.253260 -0.261884 -0.235458 -0.277501 0.503855 -0.254626 -0.101198 0.063231 0.096300 0.089462 0.180709 0.090788 0.097092 0.088927 0.093967 0.097342 0.090197 0.092343 0.085581 0.070876 0.119901 0.113595 0.106749 0.109329 0.105959 0.128312 0.122283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S P O O O O N 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 H H H H 16.4499 14.3690 8.3088 8.2988 8.3394 8.5132 7.2675 5.8417 6.0298 5.7447 6.2533 6.2619 6.2355 6.2775 5.4961 6.2546 6.1012 0.9368 0.9037 0.9105 0.8193 0.9092 0.9029 0.9111 0.9060 0.9027 0.9098 0.9077 0.9144 0.9291 0.8801 0.8864 0.8933 0.8907 0.8940 0.8717 0.8777 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 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 -0.4499 0.6310 -0.3088 -0.2988 -0.3394 -0.5132 -0.2675 0.1583 -0.0298 0.2553 -0.2533 -0.2619 -0.2355 -0.2775 0.5039 -0.2546 -0.1012 0.0632 0.0963 0.0895 0.1807 0.0908 0.0971 0.0889 0.0940 0.0973 0.0902 0.0923 0.0856 0.0709 0.1199 0.1136 0.1067 0.1093 0.1060 0.1283 0.1223 2.0205 5.4774 2.1487 2.1272 2.0246 1.9837 3.0873 3.8127 3.9022 3.7561 3.9325 3.9110 3.8815 3.7434 4.1666 3.9494 3.8215 1.0240 0.9968 1.0172 1.0103 1.0053 1.0078 1.0071 1.0155 1.0058 1.0067 1.0102 1.0064 1.0176 1.0502 1.0003 1.0328 1.0027 1.0118 0.9896 0.9877 2.0205 5.4774 2.1487 2.1272 2.0246 1.9837 3.0873 3.8127 3.9022 3.7561 3.9325 3.9110 3.8815 3.7434 4.1666 3.9494 3.8215 1.0240 0.9968 1.0172 1.0103 1.0053 1.0078 1.0071 1.0155 1.0058 1.0067 1.0102 1.0064 1.0176 1.0502 1.0003 1.0328 1.0027 1.0118 0.9896 0.9877 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.9222 1.0476 1.1089 1.2012 1.0497 0.8352 1.2108 0.8637 1.8140 0.9042 0.9529 0.9593 0.9586 1.0028 0.9467 0.9891 1.0013 1.6434 0.9606 0.9861 0.9935 0.9867 0.9875 0.9865 0.9851 0.9893 0.9921 0.9818 1.1043 0.9857 0.9679 0.9962 0.9753 0.9712 0.9759 0.9790 0 1 1 2 1 4 1 6 2 9 3 7 3 14 4 16 5 14 6 8 6 20 7 10 7 11 7 17 8 12 8 18 8 19 9 13 9 15 10 21 10 22 10 23 11 24 11 25 11 26 12 27 12 28 12 29 13 14 13 30 15 31 15 32 15 33 16 34 16 35 16 36 -0.016436653 -1488.536063707290 18.00418 -16.54239 1.46178 12.51121 -10.74235 1.76885 -3.74428 3.14045 -0.60383 2.37282 6.03122