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:-3.0611,-.4479,1.7364;-2.1446,.1668,.1572;-.5494,.4921,.3006;3.9038,.2337,-.4611;-2.0244,-.9047,-1.0403;3.1609,-1.7445,.28;-2.6869,1.5937,-.4321;5.2739,-.2252,-.5084;-3.9287,2.2491,-.0399;.4975,-.3842,.407;5.9,-.1373,.8697;5.9766,.6562,-1.518;-5.1464,1.7553,-.7958;1.6568,.0927,-.0724;2.9479,-.594,-.0448;.2423,-1.6783,1.0908;-3.2082,-1.551,-1.5176;5.2901,-1.2593,-.8591;-3.7916,3.3186,-.1995;-4.0659,2.1101,1.0311;-2.3085,1.8885,-1.3247;5.8968,.8899,1.2374;6.9366,-.4711,.8187;5.3887,-.7671,1.597;5.5231,.5748,-2.5061;7.0183,.3488,-1.6057;5.9622,1.704,-1.2136;-5.0342,1.9028,-1.8707;-5.3174,.6935,-.6126;-6.036,2.2991,-.4751;1.6539,1.0838,-.5091;-.3465,-2.3471,.4609;-.3227,-1.5132,2.0076;1.1672,-2.1841,1.3384;-2.8903,-2.2996,-2.2384;-3.7456,-2.042,-.7055;-3.8716,-.8397,-2.0111; 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 1566.1223761225 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 4.475e-05 Time for diagonalization 0.272 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.416 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:-3.0611,-.4479,1.7364;-2.1446,.1668,.1572;-.5494,.4921,.3006;3.9038,.2337,-.4611;-2.0244,-.9047,-1.0403;3.1609,-1.7445,.28;-2.6869,1.5937,-.4321;5.2739,-.2252,-.5084;-3.9287,2.2491,-.0399;.4975,-.3842,.407;5.9,-.1373,.8697;5.9766,.6562,-1.518;-5.1464,1.7553,-.7958;1.6568,.0927,-.0724;2.9479,-.594,-.0448;.2423,-1.6783,1.0908;-3.2082,-1.551,-1.5176;5.2901,-1.2593,-.8591;-3.7916,3.3186,-.1995;-4.0659,2.1101,1.0311;-2.3085,1.8885,-1.3247;5.8968,.8899,1.2374;6.9366,-.4711,.8187;5.3887,-.7671,1.597;5.5231,.5748,-2.5061;7.0183,.3488,-1.6057;5.9622,1.704,-1.2136;-5.0342,1.9028,-1.8707;-5.3174,.6935,-.6126;-6.036,2.2991,-.4751;1.6539,1.0838,-.5091;-.3465,-2.3471,.4609;-.3227,-1.5132,2.0076;1.1672,-2.1841,1.3384;-2.8903,-2.2996,-2.2384;-3.7456,-2.042,-.7055;-3.8716,-.8397,-2.0111; 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:-3.0611,-.4479,1.7364;-2.1446,.1668,.1572;-.5494,.4921,.3006;3.9038,.2337,-.4611;-2.0244,-.9047,-1.0403;3.1609,-1.7445,.28;-2.6869,1.5937,-.4321;5.2739,-.2252,-.5084;-3.9287,2.2491,-.0399;.4975,-.3842,.407;5.9,-.1373,.8697;5.9766,.6562,-1.518;-5.1464,1.7553,-.7958;1.6568,.0927,-.0724;2.9479,-.594,-.0448;.2423,-1.6783,1.0908;-3.2082,-1.551,-1.5176;5.2901,-1.2593,-.8591;-3.7916,3.3186,-.1995;-4.0659,2.1101,1.0311;-2.3085,1.8885,-1.3247;5.8968,.8899,1.2374;6.9366,-.4711,.8187;5.3887,-.7671,1.597;5.5231,.5748,-2.5061;7.0183,.3488,-1.6057;5.9622,1.704,-1.2136;-5.0342,1.9028,-1.8707;-5.3174,.6935,-.6126;-6.036,2.2991,-.4751;1.6539,1.0838,-.5091;-.3465,-2.3471,.4609;-.3227,-1.5132,2.0076;1.1672,-2.1841,1.3384;-2.8903,-2.2996,-2.2384;-3.7456,-2.042,-.7055;-3.8716,-.8397,-2.0111; 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 2225 GEPOL Volume 1987.2525 GEPOL Surface-area 1158.5603 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1488.51935151 1566.12237612 -3054.64172763 -5157.81173890 2103.17001126 -0.03021014 -2972.25537035 1483.73601884 2.00322384 75.000083820868 75.000083820868 150.000167641735 -107.354516852635 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 -2419.2538 -2103.1527 -524.8076 -524.5466 -524.3633 -522.9951 -392.7780 -283.4301 -282.4055 -281.2243 -280.9110 -280.4096 -279.7037 -279.5147 -279.1734 -279.1632 -279.0868 -217.8455 -184.3952 -162.1545 -161.9991 -161.9916 -134.1532 -134.1153 -134.0800 -33.4808 -33.1142 -31.7652 -30.9732 -28.2111 -25.4621 -24.7974 -23.7043 -22.9930 -22.7522 -22.1324 -21.8640 -21.0728 -20.1663 -19.4106 -18.1108 -17.9019 -17.3401 -16.8756 -16.7330 -16.1219 -15.8216 -15.7201 -15.6524 -15.3041 -15.1071 -14.7703 -14.6217 -14.3511 -13.9022 -13.8766 -13.4848 -13.3818 -13.2444 -13.1018 -13.0276 -12.6808 -12.5533 -12.3109 -12.2710 -11.9286 -11.7810 -11.5986 -11.2727 -10.9168 -10.4497 -10.0792 -9.5000 -9.2474 -9.0635 0.8854 3.0724 3.2362 3.5078 3.6482 3.8925 4.0012 4.1197 4.2804 4.5538 4.6512 4.7386 4.7798 4.8905 5.0879 5.2397 5.3642 5.4192 5.5100 5.6819 5.7851 5.9283 5.9707 6.0161 6.2808 6.4095 6.4547 6.5278 6.5955 6.7671 6.8974 6.9992 7.3395 7.3797 7.5972 7.6296 7.9956 8.0491 8.3425 8.4535 8.5705 8.6439 8.6851 8.8236 9.0904 9.3545 9.3846 9.6074 9.7285 9.8860 10.1638 10.4322 10.6197 10.7731 10.9061 11.0600 11.2321 11.3011 11.5699 11.6671 11.8498 12.0813 12.1598 12.2694 12.3133 12.7605 12.9103 12.9267 13.2182 13.4069 13.4513 13.5268 13.6000 13.7164 13.7510 13.9303 14.0096 14.1403 14.3230 14.3418 14.4805 14.5754 14.6614 14.7787 14.9339 15.0318 15.1122 15.1507 15.2642 15.2923 15.3532 15.4751 15.5266 15.6440 15.7603 15.9146 16.0518 16.1880 16.2602 16.5996 16.7812 17.0436 17.1941 17.2821 17.5533 17.6637 18.0216 18.0941 18.2257 18.6349 18.7264 19.0403 19.1031 19.4359 19.5151 19.6881 19.8144 20.1554 20.2380 20.4461 20.5481 20.7757 20.8064 21.3819 21.4221 21.7384 22.0527 22.4572 22.5124 22.6374 23.0760 23.0770 23.3953 23.6433 23.8759 24.0582 24.3897 24.7433 24.9535 25.0438 25.2600 25.3788 25.4463 25.7860 25.8211 26.0135 26.2428 26.3261 26.7950 26.8779 26.9430 27.2005 27.4036 27.6010 27.6857 27.7787 28.0562 28.2124 28.3074 28.5925 28.6743 28.8492 29.0219 29.1124 29.2817 29.3268 29.5720 29.8591 29.9243 30.0679 30.1450 30.5626 30.7665 31.0204 31.1097 31.2450 31.5559 31.7682 31.8630 32.2044 32.3280 32.4951 32.6202 32.6465 33.0893 33.1121 33.3153 33.4941 33.8622 34.1087 34.2009 34.3656 34.7343 34.8632 34.9954 35.1201 35.3165 35.5501 35.7972 36.2373 36.2910 36.5840 36.8666 36.9443 37.1477 37.3776 37.6947 37.7967 38.2231 38.4034 38.7552 38.8374 39.0724 39.2280 39.5867 39.7497 40.0023 40.0499 40.3629 40.5052 40.6787 40.7761 40.9964 41.0639 41.2665 41.4135 41.5923 41.6769 41.8736 41.9525 42.0524 42.1100 42.3125 42.4146 42.5128 42.6810 42.8504 42.9876 43.1636 43.1997 43.4777 43.7608 43.9348 43.9712 44.2729 44.3795 44.6009 44.7005 44.8446 45.0059 45.0636 45.2434 45.4013 45.5184 45.6614 45.8862 46.1488 46.2888 46.4645 46.6442 46.9805 47.0552 47.2765 47.3876 47.5539 47.8482 48.0159 48.2739 48.4979 48.6389 49.0540 49.3793 49.6709 49.6858 50.0872 50.1466 50.7681 50.8665 51.3514 51.7808 52.2713 52.5466 53.1391 53.4236 53.7467 53.8029 54.2921 54.7578 54.9728 55.0368 55.3801 55.8013 56.0833 56.4947 56.7468 56.9074 57.5556 57.7553 57.9221 58.1866 58.5067 58.7702 58.8005 59.1630 59.3457 59.6650 60.2482 60.5351 60.8048 61.0132 61.0798 61.3082 61.4523 61.9341 62.4841 62.8574 62.9466 63.2142 63.6934 64.0123 64.1029 64.5463 64.8226 65.3605 66.0587 66.2503 66.6611 67.1760 67.6067 68.3047 68.8157 69.1004 69.2693 69.7041 70.0838 70.2449 70.3976 70.6712 71.1009 71.2261 71.5646 71.8790 71.9653 72.1802 72.3635 72.6253 72.7657 73.1168 73.5343 73.7210 73.9205 74.0567 74.7381 74.8649 74.9999 75.2926 75.8086 76.1530 76.4099 76.8739 76.9551 77.4395 77.6577 77.8620 78.0200 78.4828 78.6426 78.9472 79.1457 79.3224 79.4692 79.5612 79.7557 79.9628 80.0843 80.1859 80.5025 80.7350 80.8233 80.9887 81.0808 81.1772 81.4508 81.7228 81.9603 82.0860 82.1007 82.5564 82.7749 82.9582 83.0661 83.3582 83.4870 83.7098 83.8138 84.0378 84.5025 84.6256 84.7755 84.9545 85.1398 85.3884 85.4823 85.5995 85.8284 85.9545 86.0802 86.4224 86.5188 86.9643 86.9929 87.0970 87.4034 87.5317 87.8819 88.0390 88.3915 88.5447 88.7830 88.8397 89.0128 89.2169 89.4216 89.6499 89.8137 89.9789 90.1678 90.2883 90.5817 90.6307 91.0384 91.3863 91.6099 91.8541 91.9919 92.1984 92.8518 93.2541 93.4371 93.4833 93.5381 93.8629 94.0069 94.4302 94.6283 94.8943 95.2959 95.5380 95.7156 95.7940 96.3290 96.5341 96.8326 96.9882 97.0891 97.2050 97.5101 97.5946 97.7691 97.8916 98.0722 98.3054 98.5308 98.7950 99.0127 99.1567 99.4110 99.7589 99.9416 100.0776 100.4707 100.6234 100.7318 101.1479 101.2227 101.3169 101.4667 101.6195 101.7427 101.9243 102.1900 102.5259 102.7401 102.8392 103.1202 103.4218 103.6560 104.1810 104.4148 104.8253 105.4041 105.5560 105.6807 106.0703 106.0874 106.5035 106.7731 107.0619 107.1705 107.6010 107.8443 107.8501 108.0958 108.3444 108.5407 108.6556 109.0658 109.2791 109.5447 109.9267 110.0249 110.1100 110.3209 110.4926 110.9858 111.3375 111.4888 111.5802 111.9253 112.1822 112.4194 112.5671 112.9748 113.0959 113.2234 113.2530 113.3712 113.7061 113.8690 114.1499 114.3073 114.4849 114.6339 114.9202 114.9731 115.1873 115.2671 115.3788 115.5810 115.9639 116.2566 116.4191 116.4649 116.8121 116.9974 117.0044 117.5607 117.7002 117.8706 118.1664 118.7446 118.8614 119.2390 119.4422 119.6961 120.1676 120.3748 120.5539 120.8710 120.9021 120.9682 121.3010 121.5732 122.1114 122.2415 122.8962 123.1810 123.4874 124.3923 124.8145 125.2866 125.5648 125.6956 126.1941 126.4927 126.7794 127.1210 127.3928 127.5447 128.0567 128.2141 128.5107 128.7394 129.0061 129.2145 130.5351 130.7717 130.9141 131.0515 131.8906 131.9788 132.3734 132.7484 132.9685 133.1684 133.4884 133.7053 134.2089 134.2707 134.5151 134.7515 135.5152 135.6834 136.3094 136.7883 137.0134 137.2751 137.6134 138.0119 138.2062 138.4031 139.1128 139.6790 139.9014 139.9512 140.0587 141.0935 141.3914 141.8080 142.2731 142.4970 142.7969 143.2101 143.3708 143.5575 143.9014 144.2125 144.7761 144.9977 145.2695 145.4733 145.5154 145.7483 145.9853 146.2094 146.3740 147.1713 147.4156 147.4785 147.5155 147.5691 147.8918 148.3304 148.5873 148.6143 148.7252 148.8474 149.1063 149.2394 149.3716 149.6229 149.9631 150.5174 150.8431 151.0117 151.5481 151.7024 152.1930 152.3191 152.7508 152.8190 153.1142 153.2198 153.6417 153.8255 154.3424 154.4296 154.4518 154.7812 155.2982 155.5583 155.5822 156.0681 156.5514 156.9492 157.1004 157.3224 157.3763 157.8522 158.3871 158.7949 158.8956 158.9681 159.3120 160.6811 160.8024 161.7565 162.5394 164.2304 164.8156 166.3350 166.7315 167.9232 168.4618 169.2271 170.9584 172.0570 172.3030 172.9419 174.7703 176.9884 177.3000 178.3978 178.7289 179.4563 180.8886 181.7555 183.8797 184.6254 185.4068 185.9547 186.2351 186.7804 187.2254 187.8411 188.0842 188.8315 190.4295 190.8162 191.3049 192.6771 193.4138 193.9383 195.7842 197.0926 198.4183 199.0003 199.9093 203.3234 205.1494 206.9654 215.1981 227.2206 229.0806 246.9290 248.4959 259.8857 447.5376 521.9766 621.0767 631.3507 636.9497 639.6232 642.3750 642.7981 645.9279 646.5762 647.8655 648.6413 895.5484 1198.5088 1200.8099 1205.4464 1212.4024 -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 -0.467655 0.685244 -0.326340 -0.299900 -0.349565 -0.517182 -0.262045 0.160906 0.004903 0.234199 -0.262691 -0.252789 -0.258222 -0.291240 0.514616 -0.254403 -0.118745 0.063992 0.096661 0.082188 0.166963 0.089905 0.097166 0.093179 0.097597 0.090272 0.089075 0.088506 0.072646 0.095798 0.127710 0.119978 0.110669 0.114993 0.132045 0.106921 0.124649 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 16.4677 14.3148 8.3263 8.2999 8.3496 8.5172 7.2620 5.8391 5.9951 5.7658 6.2627 6.2528 6.2582 6.2912 5.4854 6.2544 6.1187 0.9360 0.9033 0.9178 0.8330 0.9101 0.9028 0.9068 0.9024 0.9097 0.9109 0.9115 0.9274 0.9042 0.8723 0.8800 0.8893 0.8850 0.8680 0.8931 0.8754 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 -0.4677 0.6852 -0.3263 -0.2999 -0.3496 -0.5172 -0.2620 0.1609 0.0049 0.2342 -0.2627 -0.2528 -0.2582 -0.2912 0.5146 -0.2544 -0.1187 0.0640 0.0967 0.0822 0.1670 0.0899 0.0972 0.0932 0.0976 0.0903 0.0891 0.0885 0.0726 0.0958 0.1277 0.1200 0.1107 0.1150 0.1320 0.1069 0.1246 1.9649 5.4660 2.1770 2.1271 2.0456 1.9742 3.1406 3.8126 3.8408 3.7579 3.9070 3.9325 3.9102 3.8879 4.0936 3.9054 3.8417 1.0230 0.9981 1.0250 1.0183 1.0066 1.0059 1.0176 1.0080 1.0055 1.0070 1.0032 1.0104 1.0117 1.0326 1.0060 1.0137 1.0352 0.9921 1.0044 0.9847 1.9649 5.4660 2.1770 2.1271 2.0456 1.9742 3.1406 3.8126 3.8408 3.7579 3.9070 3.9325 3.9102 3.8879 4.0936 3.9054 3.8417 1.0230 0.9981 1.0250 1.0183 1.0066 1.0059 1.0176 1.0080 1.0055 1.0070 1.0032 1.0104 1.0117 1.0326 1.0060 1.0137 1.0352 0.9921 1.0044 0.9847 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.8169 1.0920 1.1256 1.2584 1.0085 0.8349 1.1844 0.8742 1.7937 0.8863 0.9585 0.9554 0.9602 1.0033 0.9456 0.9867 0.9982 1.7176 0.9454 0.9847 0.9859 0.9884 0.9937 0.9864 0.9863 0.9925 0.9867 0.9908 1.0739 0.9944 0.9712 0.9733 0.9825 0.9791 0.9723 0.9767 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 -0.016101747 -1488.535453258013 8.75788 -9.46684 -0.70895 3.52830 -2.25583 1.27247 -7.78695 5.65913 -2.12782 2.57865 6.55440