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:-1.9812,.7293,1.8531;-2.0958,-.0053,.0817;-.9196,-1.0792,-.3147;3.2131,-.4026,.1728;-3.3513,-.9619,-.2002;2.8151,1.7575,-.2489;-2.077,1.0767,-1.1507;4.6392,-.1862,.2661;-2.6745,2.4054,-1.0534;.4311,-.9271,-.2333;5.2573,-.1745,-1.1181;5.1762,-1.3046,1.1327;-4.1908,2.403,-1.1015;.9968,.2908,-.2136;2.4179,.6196,-.1067;1.0971,-2.2627,-.1905;-3.6533,-2.0631,.6619;4.8193,.7713,.7603;-2.2671,2.9931,-1.8761;-2.3208,2.8703,-.1334;-2.087,.6783,-2.0826;4.8586,.6262,-1.7408;5.0955,-1.1245,-1.631;6.3338,-.0183,-1.0363;4.7124,-1.3035,2.1199;6.2494,-1.1752,1.2731;5.0141,-2.2823,.6753;-4.5578,1.9123,-2.0042;-4.6152,1.8874,-.2389;-4.5728,3.4246,-1.0973;.3748,1.1706,-.3048;.4036,-3.0378,-.5121;1.4138,-2.5038,.8261;1.9754,-2.3043,-.8288;-3.6274,-1.7658,1.7113;-4.6593,-2.3938,.4134;-2.958,-2.8883,.5029; 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 1605.1074920113 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 5.660e-05 Time for diagonalization 0.275 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.207 sec Total time needed 0.485 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:-1.9812,.7293,1.8531;-2.0958,-.0053,.0817;-.9196,-1.0792,-.3147;3.2131,-.4026,.1728;-3.3513,-.9619,-.2002;2.8151,1.7575,-.2489;-2.077,1.0767,-1.1507;4.6392,-.1862,.2661;-2.6745,2.4054,-1.0534;.4311,-.9271,-.2333;5.2573,-.1745,-1.1181;5.1762,-1.3046,1.1327;-4.1908,2.403,-1.1015;.9968,.2908,-.2136;2.4179,.6196,-.1067;1.0971,-2.2627,-.1905;-3.6533,-2.0631,.6619;4.8193,.7713,.7603;-2.2671,2.9931,-1.8761;-2.3208,2.8703,-.1334;-2.087,.6783,-2.0826;4.8586,.6262,-1.7408;5.0955,-1.1245,-1.631;6.3338,-.0183,-1.0363;4.7124,-1.3035,2.1199;6.2494,-1.1752,1.2731;5.0141,-2.2823,.6753;-4.5578,1.9123,-2.0042;-4.6152,1.8874,-.2389;-4.5728,3.4246,-1.0973;.3748,1.1706,-.3048;.4036,-3.0378,-.5121;1.4138,-2.5038,.8261;1.9754,-2.3043,-.8288;-3.6274,-1.7658,1.7113;-4.6593,-2.3938,.4134;-2.958,-2.8883,.5029; 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 "1-OCTANOL" 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:-1.9812,.7293,1.8531;-2.0958,-.0053,.0817;-.9196,-1.0792,-.3147;3.2131,-.4026,.1728;-3.3513,-.9619,-.2002;2.8151,1.7575,-.2489;-2.077,1.0767,-1.1507;4.6392,-.1862,.2661;-2.6745,2.4054,-1.0534;.4311,-.9271,-.2333;5.2573,-.1745,-1.1181;5.1762,-1.3046,1.1327;-4.1908,2.403,-1.1015;.9968,.2908,-.2136;2.4179,.6196,-.1067;1.0971,-2.2627,-.1905;-3.6533,-2.0631,.6619;4.8193,.7713,.7603;-2.2671,2.9931,-1.8761;-2.3208,2.8703,-.1334;-2.087,.6783,-2.0826;4.8586,.6262,-1.7408;5.0955,-1.1245,-1.631;6.3338,-.0183,-1.0363;4.7124,-1.3035,2.1199;6.2494,-1.1752,1.2731;5.0141,-2.2823,.6753;-4.5578,1.9123,-2.0042;-4.6152,1.8874,-.2389;-4.5728,3.4246,-1.0973;.3748,1.1706,-.3048;.4036,-3.0378,-.5121;1.4138,-2.5038,.8261;1.9754,-2.3043,-.8288;-3.6274,-1.7658,1.7113;-4.6593,-2.3938,.4134;-2.958,-2.8883,.5029; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2212 GEPOL Volume 2008.1121 GEPOL Surface-area 1155.9133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.52809445 1605.10749201 -3093.63558646 -5235.75720347 2142.12161701 -0.02756513 -2972.27095579 1483.74286134 2.00322511 75.000152701403 75.000152701403 150.000305402805 -107.351988050701 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 -2419.2867 -2103.1275 -524.8510 -524.4838 -524.3746 -522.8220 -392.8168 -283.2857 -282.3459 -281.2285 -280.9530 -280.4676 -279.6379 -279.5520 -279.2061 -279.1873 -279.1432 -217.8753 -184.3801 -162.1818 -162.0306 -162.0226 -134.1356 -134.1038 -134.0613 -33.4338 -33.1201 -31.8261 -30.8625 -28.2637 -25.4311 -24.6704 -23.7890 -22.9742 -22.7355 -22.1641 -21.8848 -20.8164 -20.1842 -19.6550 -18.3054 -17.9674 -17.6684 -17.1791 -16.2291 -16.0367 -15.8704 -15.5901 -15.4619 -15.2624 -15.1328 -14.8291 -14.4976 -14.2874 -13.8918 -13.7345 -13.6449 -13.4646 -13.1103 -13.0016 -12.9311 -12.8393 -12.4928 -12.3804 -12.2614 -12.0073 -11.7285 -11.5295 -11.3074 -10.8374 -10.3712 -10.0667 -9.5719 -9.2607 -9.0926 1.0064 3.0195 3.1782 3.3924 3.6807 3.8821 4.0174 4.0939 4.2938 4.3043 4.4276 4.7180 4.7672 4.8638 5.0090 5.1513 5.2763 5.4446 5.5523 5.6873 5.7589 5.9398 6.0060 6.0774 6.2121 6.3511 6.4613 6.5555 6.5860 6.7180 6.9904 7.1658 7.2566 7.3752 7.6780 7.7736 8.0260 8.1228 8.1511 8.2767 8.4168 8.6003 8.7014 8.9193 9.1096 9.1387 9.3834 9.5020 9.6549 9.8865 10.1525 10.2886 10.5224 10.6476 10.8353 11.0514 11.1948 11.4058 11.5756 11.7166 11.9180 12.0517 12.1747 12.3209 12.3886 12.5644 12.8911 12.9620 13.1405 13.3192 13.4673 13.5926 13.7797 13.9022 13.9186 14.0741 14.1745 14.2408 14.3057 14.3707 14.4612 14.5312 14.6678 14.7588 14.8378 14.9671 15.0390 15.0746 15.2568 15.3496 15.4339 15.5414 15.6372 15.6700 15.9173 16.0589 16.2542 16.3269 16.6061 16.6449 16.8862 16.9688 17.0032 17.3619 17.7035 17.7517 18.0241 18.3127 18.5925 18.7885 18.9012 18.9867 19.3941 19.4959 19.5731 19.7180 19.9594 20.0942 20.3094 20.4199 20.5842 20.8434 20.9071 21.2067 21.4002 22.1959 22.2808 22.4684 22.5779 22.8750 22.9090 23.1493 23.2526 23.4590 23.7239 24.1076 24.3959 24.4868 24.8378 25.0057 25.2123 25.3852 25.6325 25.8438 26.0240 26.2369 26.2996 26.6471 26.8853 27.0017 27.1034 27.3641 27.3994 27.5458 27.6710 28.0130 28.0155 28.2586 28.4254 28.5304 28.6769 28.8045 28.9158 29.1769 29.4764 29.5220 29.7449 30.0066 30.1639 30.3778 30.4695 30.6671 30.7397 31.0313 31.1452 31.4120 31.5742 31.8186 31.9467 32.1441 32.3442 32.6442 32.6808 32.7838 33.2563 33.3338 33.5678 33.7444 33.8877 34.0235 34.2125 34.4195 34.5734 34.8797 34.9962 35.0151 35.4798 35.8534 35.9387 36.0634 36.3243 36.6282 36.7806 36.9862 37.1797 37.4966 37.7124 38.0097 38.1285 38.5096 38.7595 38.9512 39.2544 39.5679 39.5850 39.6917 39.8541 40.0897 40.4571 40.5938 40.8825 40.9604 41.0090 41.2914 41.3801 41.5395 41.6572 41.7877 41.8402 42.1092 42.1905 42.2759 42.3324 42.4558 42.4755 42.8602 42.8980 43.0653 43.1856 43.3091 43.7175 43.7592 43.8752 44.0121 44.2673 44.3725 44.4932 44.5920 44.6837 44.8834 45.1346 45.1693 45.2489 45.3217 45.6333 45.8974 46.0259 46.2011 46.3735 46.7522 46.8142 46.9889 47.3705 47.5271 47.8082 47.8743 48.1627 48.4455 48.5934 48.8355 49.1484 49.5206 49.7006 49.9587 50.2781 50.5024 50.8258 51.1082 51.1604 51.6250 51.8808 52.4489 53.0308 53.1618 53.8119 53.9308 54.3047 54.4085 54.8811 55.5075 56.0641 56.1850 56.4888 56.6933 57.0147 57.3716 57.6401 57.7036 58.0677 58.1628 58.5133 58.8043 59.1856 59.3404 59.8742 60.0724 60.2489 60.6387 60.9287 61.3618 61.7664 62.0239 62.2338 62.4704 62.7995 63.1761 63.3402 63.4598 63.9480 64.0130 64.4860 64.9649 65.1813 65.5060 65.9487 66.7098 67.0713 67.1607 67.9249 67.9943 68.8797 68.9421 69.3379 69.4355 70.0746 70.2706 70.4386 70.9576 71.3882 71.5727 71.7730 71.9259 72.1268 72.3642 72.4747 72.6392 72.8249 72.8951 73.0816 73.4388 73.8823 74.1126 74.2314 74.6362 74.8278 75.3893 75.4940 75.9038 76.2332 76.6631 76.8565 77.1896 77.5685 77.7787 78.0533 78.5856 78.7145 78.8153 78.9506 79.1581 79.3141 79.4101 79.5775 79.7104 79.9019 80.0393 80.3138 80.8649 80.9530 81.2261 81.3197 81.3806 81.5287 81.8062 82.0022 82.1690 82.3375 82.6596 82.7710 82.9108 83.2263 83.5566 83.5959 83.7586 84.1207 84.2024 84.3543 84.7009 84.7391 84.8845 84.9542 85.2129 85.2673 85.5929 85.8948 86.0343 86.2577 86.4243 86.5601 86.9408 87.2063 87.4058 87.5463 87.6697 88.0295 88.2397 88.5017 88.6266 88.7006 88.8335 89.0480 89.0895 89.2706 89.5759 89.8887 90.0709 90.2928 90.5211 90.5867 90.6852 91.3921 91.4595 91.6245 92.0494 92.5373 92.6969 92.9959 93.1524 93.3166 93.4940 93.7718 93.8170 94.1886 94.2939 94.3425 94.8446 95.0707 95.2688 95.6703 95.8915 96.0777 96.2687 96.5326 96.8064 97.1493 97.3277 97.5621 97.7006 97.8050 97.9490 98.1881 98.2749 98.5959 98.7014 98.9826 99.0327 99.5947 99.8832 99.9583 100.1258 100.3319 100.6535 100.8422 100.9413 101.1477 101.3573 101.6826 101.7202 102.0097 102.2909 102.4738 102.7198 103.0895 103.2167 103.3421 103.6645 103.9499 104.2586 104.5284 105.2317 105.6433 105.9970 106.1115 106.1560 106.2986 106.7255 106.7966 107.2733 107.2888 107.5028 107.7774 107.8825 108.1944 108.4348 108.7182 108.9979 109.3300 109.5716 109.6834 110.0840 110.0984 110.5523 110.7588 110.9092 111.1646 111.2282 111.6139 111.7951 111.8856 112.1421 112.1830 112.5458 112.6906 112.9470 113.0771 113.2936 113.4269 113.6861 113.7220 114.0117 114.1334 114.2279 114.3909 114.5080 114.9002 115.0782 115.3245 115.4735 115.5466 115.7038 116.1342 116.3820 116.4991 116.7339 116.9711 117.3484 117.6497 117.6834 117.8099 118.5054 118.6046 119.0365 119.1509 119.3821 119.5321 119.7462 120.1536 120.4810 120.8719 121.1236 121.3634 121.6512 121.9947 122.3505 122.5354 123.4215 123.7488 123.8394 124.2816 124.3737 124.9099 125.2651 125.6739 126.1091 126.2172 126.6490 126.8143 127.1906 127.9823 128.1530 128.4832 128.5362 128.8930 129.1613 129.5270 130.4533 130.4846 130.7344 130.9957 131.9209 132.1888 132.5139 132.7561 132.9268 132.9795 133.4382 133.7723 134.2052 134.5183 135.0176 135.3100 135.3926 135.4763 136.1193 136.4817 136.7373 136.8691 137.3736 137.4575 138.1965 138.8966 139.1762 139.4555 139.7670 140.2666 140.4694 140.9213 141.3228 141.5247 142.2200 142.4489 142.4609 143.1686 143.6418 143.7720 143.9855 144.3488 144.7433 144.8865 145.0624 145.2729 145.4772 145.5542 145.7420 146.0437 146.2389 146.8525 147.2981 147.4703 147.6338 147.6857 147.7580 147.8455 148.4495 148.6029 148.7590 148.8209 149.0713 149.2022 149.4329 149.8887 150.3159 150.7566 151.0433 151.3030 151.6044 151.9738 152.1305 152.4670 152.6110 152.8502 153.2008 153.5161 153.6171 154.2158 154.3887 154.5213 154.7036 154.8497 155.1075 155.6895 155.8057 155.8645 156.4664 157.0586 157.3281 157.4221 157.6881 157.8508 158.2814 158.5407 158.9767 159.0506 159.1248 160.4325 161.1147 161.7147 162.9349 163.7084 165.7078 166.2478 166.8719 167.2687 168.8677 169.4956 171.2234 172.0009 172.4335 173.8769 174.7354 176.1996 176.9072 178.4780 179.2508 180.4415 181.2605 182.2843 182.7352 183.7636 185.5848 186.4468 186.9629 187.1971 187.4256 187.8750 188.5539 188.7484 190.2904 190.6403 191.3927 193.0098 193.6244 194.0945 195.8287 197.1224 198.9943 199.5406 201.1636 202.1066 205.8033 207.3948 215.5746 227.1578 228.9306 247.1675 248.0065 259.8697 447.3835 521.0024 623.5515 631.5501 637.1949 639.5499 641.9445 642.3637 645.8925 646.2700 648.1992 649.1329 894.7921 1198.0768 1201.4140 1206.2351 1213.5929 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 -0.453158 0.697528 -0.314539 -0.289476 -0.351302 -0.493590 -0.267804 0.148146 -0.013739 0.267689 -0.261932 -0.257549 -0.240573 -0.274307 0.454125 -0.225948 -0.109529 0.070146 0.096127 0.087556 0.158043 0.095085 0.088805 0.098652 0.097637 0.094195 0.088160 0.082952 0.074808 0.089812 0.099147 0.106027 0.111586 0.101480 0.100116 0.126168 0.119454 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 16.4532 14.3025 8.3145 8.2895 8.3513 8.4936 7.2678 5.8519 6.0137 5.7323 6.2619 6.2575 6.2406 6.2743 5.5459 6.2259 6.1095 0.9299 0.9039 0.9124 0.8420 0.9049 0.9112 0.9013 0.9024 0.9058 0.9118 0.9170 0.9252 0.9102 0.9009 0.8940 0.8884 0.8985 0.8999 0.8738 0.8805 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 -0.4532 0.6975 -0.3145 -0.2895 -0.3513 -0.4936 -0.2678 0.1481 -0.0137 0.2677 -0.2619 -0.2575 -0.2406 -0.2743 0.4541 -0.2259 -0.1095 0.0701 0.0961 0.0876 0.1580 0.0951 0.0888 0.0987 0.0976 0.0942 0.0882 0.0830 0.0748 0.0898 0.0991 0.1060 0.1116 0.1015 0.1001 0.1262 0.1195 1.9828 5.4430 2.1765 2.1175 2.0950 2.0041 3.0952 3.8121 3.8721 3.7494 3.9123 3.9318 3.9168 3.8469 4.2389 3.9315 3.8477 1.0240 0.9974 1.0189 1.0261 1.0177 1.0051 1.0061 1.0083 1.0064 1.0053 1.0059 1.0154 1.0101 1.0599 1.0140 1.0021 1.0110 1.0063 0.9888 0.9903 1.9828 5.4430 2.1765 2.1175 2.0950 2.0041 3.0952 3.8121 3.8721 3.7494 3.9123 3.9318 3.9168 3.8469 4.2389 3.9315 3.8477 1.0240 0.9974 1.0189 1.0261 1.0177 1.0051 1.0061 1.0083 1.0064 1.0053 1.0059 1.0154 1.0101 1.0599 1.0140 1.0021 1.0110 1.0063 0.9888 0.9903 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 1.8401 1.0410 1.1880 1.1872 1.0539 0.8327 1.1969 0.8808 1.8668 0.8884 0.9640 0.9587 0.9605 1.0007 0.9552 0.9872 0.9938 1.6975 0.9469 0.9888 0.9842 0.9873 0.9941 0.9867 0.9863 0.9926 0.9827 0.9913 1.1118 0.9764 0.9986 0.9664 0.9816 0.9688 0.9767 0.9823 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 -0.016979191 -1488.545073640590 11.29885 -11.67799 -0.37914 -4.74384 2.76190 -1.98193 -5.50949 4.10705 -1.40244 2.45736 6.24612