Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 37 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 1 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.3248,1.366,.9133;-.4406,.783,-1.5342;-1.979,.3237,.0623;-2.4339,.3532,1.4447;-2.9277,-.2134,-.9112;-3.3787,1.5068,1.7616;-2.8893,-1.7325,-1.0237;-.7863,.7645,-.3632;-2.7689,2.8903,1.6071;-1.5926,-2.3004,-1.5795;1.8882,1.4115,-.0174;2.51,.0563,-.1683;3.1604,-.5343,.9141;2.4446,-.6412,-1.3707;3.7249,-1.7952,.801;3.0057,-1.9073,-1.4845;3.6439,-2.4897,-.3998;-1.5756,.3703,2.1176;-2.9404,-.5935,1.6434;-2.7462,.2437,-1.8826;-3.9265,.1011,-.6056;-4.2755,1.4261,1.1416;-3.7144,1.3662,2.7918;-3.1008,-2.1776,-.0476;-3.72,-2.0231,-1.6716;-1.9163,3.0299,2.2725;-2.4291,3.0792,.588;-3.5032,3.6595,1.8486;-.7368,-2.0875,-.9373;-1.6612,-3.385,-1.6706;-1.3745,-1.902,-2.5712;1.7275,1.9062,-.9734;2.5245,2.0646,.582;3.2263,.0009,1.8542;1.96,-.1937,-2.2279;4.2303,-2.236,1.6503;2.9439,-2.4377,-2.4258;4.0813,-3.4754,-.4894; 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 1066 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 832 ENuc 1373.8068963952 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 7.897e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.143 sec Total time needed 0.414 sec 16 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.3248,1.366,.9133;-.4406,.783,-1.5342;-1.979,.3237,.0623;-2.4339,.3532,1.4447;-2.9277,-.2134,-.9112;-3.3787,1.5068,1.7616;-2.8893,-1.7325,-1.0237;-.7863,.7645,-.3632;-2.7689,2.8903,1.6071;-1.5926,-2.3004,-1.5795;1.8882,1.4115,-.0174;2.51,.0563,-.1683;3.1604,-.5343,.9141;2.4446,-.6412,-1.3707;3.7249,-1.7952,.801;3.0057,-1.9073,-1.4845;3.6439,-2.4897,-.3998;-1.5756,.3703,2.1176;-2.9404,-.5935,1.6434;-2.7462,.2437,-1.8826;-3.9265,.1011,-.6056;-4.2755,1.4261,1.1416;-3.7144,1.3662,2.7918;-3.1008,-2.1776,-.0476;-3.72,-2.0231,-1.6716;-1.9163,3.0299,2.2725;-2.4291,3.0792,.588;-3.5032,3.6595,1.8486;-.7368,-2.0875,-.9373;-1.6612,-3.385,-1.6706;-1.3745,-1.902,-2.5712;1.7275,1.9062,-.9734;2.5245,2.0646,.582;3.2263,.0009,1.8542;1.96,-.1937,-2.2279;4.2303,-2.236,1.6503;2.9439,-2.4377,-2.4258;4.0813,-3.4754,-.4894; 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" 230.22089999999992 AuxInfo=1/0/N:9,10,6,7,17,15,16,13,14,4,5,11,12,8,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,13.3,14.3,16.1/rA:38nSO1NCCCCC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s2s3;s6;s7;s1;s11;s12;s12;s13;s14;s15s16;s4;s4;s5;s5;s6;s6;s7;s7;s9;s9;s9;s10;s10;s10;s11;s11;s13;s14;s15;s16;s17;/rC:.3248,1.366,.9133;-.4406,.783,-1.5342;-1.979,.3237,.0623;-2.4339,.3532,1.4447;-2.9277,-.2134,-.9112;-3.3787,1.5068,1.7616;-2.8893,-1.7325,-1.0237;-.7863,.7645,-.3632;-2.7689,2.8903,1.6071;-1.5926,-2.3004,-1.5795;1.8882,1.4115,-.0174;2.51,.0563,-.1683;3.1604,-.5343,.9141;2.4446,-.6412,-1.3707;3.7249,-1.7952,.801;3.0057,-1.9073,-1.4845;3.6439,-2.4897,-.3998;-1.5756,.3703,2.1176;-2.9404,-.5935,1.6434;-2.7462,.2437,-1.8826;-3.9265,.1011,-.6056;-4.2755,1.4261,1.1416;-3.7144,1.3662,2.7918;-3.1008,-2.1776,-.0476;-3.72,-2.0231,-1.6716;-1.9163,3.0299,2.2725;-2.4291,3.0792,.588;-3.5032,3.6595,1.8486;-.7368,-2.0875,-.9373;-1.6612,-3.385,-1.6706;-1.3745,-1.902,-2.5712;1.7275,1.9062,-.9734;2.5245,2.0646,.582;3.2263,.0009,1.8542;1.96,-.1937,-2.2279;4.2303,-2.236,1.6503;2.9439,-2.4377,-2.4258;4.0813,-3.4754,-.4894; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 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 2202 GEPOL Volume 1923.0583 GEPOL Surface-area 1076.3243 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1074.41077179 1373.80689640 -2448.21766818 -4196.69309480 1748.47542662 -0.02466338 -2144.97494386 1070.56417207 2.00359306 67.999821713692 67.999821713692 135.999643427384 -87.043733731947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.5949 -522.7018 -393.4072 -283.1389 -280.4706 -280.4101 -280.2844 -280.0296 -279.6716 -279.6603 -279.6451 -279.6325 -279.6277 -279.3680 -279.3424 -279.0259 -279.0141 -219.1297 -163.4498 -163.3400 -163.2182 -31.9443 -28.9866 -26.7743 -25.1640 -24.6136 -24.1886 -23.4749 -23.3836 -22.0678 -21.9895 -20.8587 -19.4746 -19.3181 -19.2563 -18.7065 -17.3200 -16.8480 -16.4837 -16.2030 -15.6152 -15.2794 -15.0903 -14.7116 -14.6207 -14.4013 -14.2920 -14.1617 -13.9757 -13.6446 -13.5894 -13.4310 -13.0275 -12.7046 -12.2960 -12.2659 -11.9672 -11.9300 -11.7633 -11.7613 -11.6421 -11.4507 -11.2812 -9.8416 -9.5964 -9.2774 -9.2537 -8.7435 1.4745 1.7238 2.4714 2.9775 3.3273 3.7443 3.9055 4.0356 4.1027 4.2857 4.5739 4.7034 4.7892 4.8633 4.9860 5.2103 5.3298 5.3613 5.6222 5.6675 5.8107 5.9993 6.0674 6.1912 6.3675 6.5435 6.6217 6.6704 6.9119 6.9988 7.0785 7.2079 7.4328 7.5637 7.7539 7.9222 8.1727 8.2928 8.4920 8.6006 8.7202 8.7928 8.9226 9.0293 9.1015 9.1254 9.3190 9.3817 9.5882 9.7365 9.8839 10.0756 10.3259 10.5485 10.7650 10.9493 11.0916 11.2639 11.4214 11.5072 11.5893 11.7647 11.8234 12.1610 12.2031 12.4238 12.4742 12.6837 12.9722 13.1916 13.2753 13.4266 13.4758 13.6076 13.7368 13.7936 13.8792 13.9840 14.0753 14.1153 14.1773 14.3410 14.4552 14.5263 14.5950 14.6584 14.8200 14.9365 14.9751 15.1606 15.2348 15.3294 15.3691 15.5253 15.6951 15.8993 16.0668 16.0781 16.1964 16.3614 16.4181 16.4469 16.7178 16.9508 16.9740 17.0773 17.3433 17.5093 17.8395 17.9149 18.0888 18.1527 18.6779 18.8426 18.9585 19.2884 19.5681 19.8319 19.9684 20.2237 20.4412 20.5518 20.6700 20.8390 21.0445 21.1436 21.4082 21.5274 21.7444 21.9835 22.1040 22.5308 22.6234 23.1492 23.2607 23.2721 23.5882 23.7549 24.0103 24.1006 24.2192 24.4194 24.8549 24.8811 25.0040 25.3594 25.5269 25.6232 25.9004 25.9935 26.3125 26.3790 26.5801 27.0348 27.0867 27.4011 27.6189 27.8514 28.0207 28.2131 28.2580 28.6609 28.8034 28.8571 29.0955 29.1545 29.2734 29.3955 29.5514 29.7288 29.8789 30.3620 30.5312 30.5387 30.9604 31.0574 31.1467 31.2584 31.4994 31.7552 31.8844 32.0820 32.2688 32.4055 32.6824 32.7488 32.8332 33.0776 33.1216 33.3298 33.3661 33.5099 33.6344 33.7950 34.0954 34.4457 34.5387 34.6982 34.8500 34.8903 35.0007 35.2607 35.4184 35.5395 35.7456 35.8572 36.2019 36.3061 36.6415 36.6856 37.1722 37.3672 37.4061 37.6158 37.7757 38.0088 38.3565 38.4087 38.5465 38.9090 38.9822 39.0660 39.1653 39.5985 39.6632 40.0363 40.2561 40.3739 40.5994 40.8333 41.1390 41.2694 41.4388 41.5148 41.7329 42.0652 42.1378 42.4322 42.5028 42.5854 42.8202 42.9492 43.0979 43.2260 43.3614 43.4765 43.7364 43.8275 43.8722 43.9526 44.0233 44.4671 44.8485 44.8602 44.9510 45.2477 45.4491 45.4772 45.6617 45.8575 45.9324 46.1118 46.2811 46.5265 46.7785 47.0710 47.2916 47.5098 47.6309 47.7247 47.8284 48.1116 48.3889 48.5360 48.6760 48.9124 49.1339 49.5007 49.7972 49.8626 50.0331 50.3501 50.6074 50.6331 51.0459 51.2896 51.7976 51.8618 52.1553 52.3948 52.4665 52.9316 53.0027 53.0691 53.2999 54.3247 54.5901 54.7345 55.1914 55.5254 56.0905 56.2895 56.6373 57.0404 57.2560 57.4435 58.0000 58.1507 58.3518 58.7723 58.8959 59.3850 59.7692 59.8447 60.1898 60.3859 60.7450 61.0153 61.3570 61.4977 61.6993 61.8777 62.8208 63.0798 63.5458 63.9358 64.0134 64.8449 64.9743 65.2628 65.6275 66.2362 66.3695 67.0044 67.1943 67.2881 67.7399 68.2366 68.4342 69.0088 69.4459 69.5693 69.9935 70.2929 70.7955 70.9176 70.9330 71.1772 71.8376 72.1665 72.5216 72.9591 73.0353 73.1974 73.5533 73.9726 74.1678 74.5551 74.6622 74.8337 74.9939 75.0908 75.3641 75.6583 75.8585 76.0116 76.4266 76.5394 77.2913 77.5016 77.7969 77.8076 77.9752 78.2717 78.7208 78.7678 79.0723 79.1609 79.4363 79.6110 79.7445 79.8651 80.2187 80.3336 80.5029 80.5714 81.2090 81.2785 81.4695 81.7822 81.8839 81.9957 82.2498 82.5779 82.8574 82.9828 83.1670 83.4580 83.6139 83.7858 84.0574 84.0885 84.6457 85.0796 85.1966 85.4756 85.5203 85.7024 85.7405 85.8633 85.9267 85.9936 86.1919 86.2412 86.4023 86.4518 86.9238 86.9679 87.1198 87.2789 87.3774 87.5614 87.6180 87.6751 87.8099 87.9852 88.2562 88.4718 88.5087 88.7451 88.7878 88.9309 89.1010 89.2847 89.4764 89.5474 89.9572 90.1741 90.1992 90.2546 90.4083 90.6472 90.8094 91.1565 91.3414 91.6027 91.8475 91.9454 92.1716 92.2402 92.7046 92.7238 92.8412 93.2132 93.2452 93.5098 93.6362 93.9600 94.0394 94.2511 94.5606 94.7457 94.9869 95.1333 95.3519 95.4874 95.8811 95.9278 96.0699 96.4208 96.5846 96.7178 96.9335 97.0329 97.3441 97.5786 97.8425 98.0691 98.1001 98.2974 98.6922 98.8142 99.2090 99.3127 99.3710 99.7201 99.7477 100.0013 100.5805 100.6887 100.9808 101.0387 101.3414 101.6775 101.8488 102.0497 102.2690 102.3913 102.5157 102.7706 102.9463 103.1752 103.3262 103.4180 103.5363 103.6274 103.8347 103.9943 104.1935 104.3863 104.5431 105.0584 105.5517 105.6583 105.7402 105.8567 106.0222 106.2184 106.3123 106.3425 106.6303 106.8910 107.0211 107.2087 107.3746 107.6053 107.7670 108.0369 108.1355 108.3280 108.6427 108.8744 109.0061 109.1941 109.3512 109.6280 109.6559 109.9365 110.2292 110.5826 110.8176 111.0772 111.3950 111.4902 111.5946 111.7502 112.0455 112.2997 112.6498 112.7543 112.8191 112.9099 113.1835 113.3589 113.5703 114.0382 114.2293 114.5831 114.7459 115.0122 115.1451 115.2025 115.3936 115.6267 115.7210 115.7794 115.8948 116.0239 116.1103 116.4796 116.6145 116.9482 117.2888 117.4775 117.8060 117.9628 118.0057 118.2551 118.4777 118.7202 118.8616 119.0038 119.0984 119.1547 119.2705 119.4929 119.6689 119.9381 120.2760 120.3134 120.5589 120.6427 120.8867 121.1766 121.4426 121.6524 121.8440 121.9161 122.1927 122.3904 122.7460 122.9998 123.4912 123.9485 124.4852 124.7061 125.0319 125.5340 125.9659 126.3727 126.5427 126.8177 127.0223 127.4732 127.5809 127.9767 128.2137 128.7648 129.0242 129.1981 129.3366 129.4137 129.8237 130.4431 130.5841 131.0156 131.0943 131.4736 131.7661 131.9485 132.3388 132.7613 132.8059 133.0102 133.4007 133.4875 133.8304 133.9682 134.2312 134.5018 135.2257 135.5013 135.6433 136.2554 136.4908 136.6138 136.7241 136.9844 137.1376 137.6367 137.8755 138.3779 138.7413 138.9697 139.2010 139.7465 140.0358 140.5155 141.1421 141.3039 141.5603 142.9832 143.1453 143.7465 144.0001 144.0871 144.1377 144.5851 144.7373 144.9087 145.3689 145.9897 146.3310 146.5940 146.8713 147.4239 147.7419 148.3170 148.5569 148.7157 148.8351 149.0192 149.3221 149.4900 149.6691 149.7261 150.0094 150.5041 150.8368 151.1841 151.2318 151.6295 151.6862 152.2504 152.5098 152.5633 152.6625 152.7178 153.0805 153.3504 153.8200 154.0296 154.1502 154.4178 155.1438 155.5224 156.0186 156.3788 156.6655 157.2723 157.5250 157.7382 158.0913 158.4532 159.0188 159.0761 159.1272 159.2470 159.5012 159.6767 160.1381 160.5805 161.4356 162.7224 164.2403 165.9765 168.0654 168.2007 168.4184 169.6232 171.8421 176.7709 178.5938 180.5601 183.2410 184.9883 188.3509 189.2043 189.7260 191.2324 193.1277 195.2077 198.0433 200.7335 248.5210 258.4284 262.9951 544.1802 618.7366 632.1168 634.2002 634.8982 636.1876 636.9602 638.2979 639.8143 640.9046 641.9117 642.5610 647.2659 647.6019 659.1067 903.0742 1200.1106 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 37 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.119222 -0.543140 -0.109136 -0.079116 -0.057443 -0.080475 -0.091939 0.299727 -0.289217 -0.267157 -0.049532 0.051086 -0.221667 -0.211549 -0.149104 -0.145839 -0.175984 0.105135 0.111506 0.098303 0.110440 0.065456 0.072356 0.062220 0.071045 0.083155 0.083902 0.098392 0.068175 0.097243 0.082813 0.120840 0.146199 0.140413 0.141373 0.159772 0.159857 0.161111 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 S O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 16.1192 8.5431 7.1091 6.0791 6.0574 6.0805 6.0919 5.7003 6.2892 6.2672 6.0495 5.9489 6.2217 6.2115 6.1491 6.1458 6.1760 0.8949 0.8885 0.9017 0.8896 0.9345 0.9276 0.9378 0.9290 0.9168 0.9161 0.9016 0.9318 0.9028 0.9172 0.8792 0.8538 0.8596 0.8586 0.8402 0.8401 0.8389 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.1192 -0.5431 -0.1091 -0.0791 -0.0574 -0.0805 -0.0919 0.2997 -0.2892 -0.2672 -0.0495 0.0511 -0.2217 -0.2115 -0.1491 -0.1458 -0.1760 0.1051 0.1115 0.0983 0.1104 0.0655 0.0724 0.0622 0.0710 0.0832 0.0839 0.0984 0.0682 0.0972 0.0828 0.1208 0.1462 0.1404 0.1414 0.1598 0.1599 0.1611 2.3227 1.9458 3.1592 3.8771 3.8450 3.8448 3.8800 4.2744 3.9374 3.9309 3.7787 3.5166 3.9876 3.9131 3.8844 3.8809 3.9030 1.0196 1.0034 1.0235 1.0031 1.0097 1.0137 1.0106 1.0123 1.0005 1.0013 1.0065 1.0011 1.0066 1.0044 1.0330 1.0010 1.0073 1.0203 0.9896 0.9905 0.9890 2.3227 1.9458 3.1592 3.8771 3.8450 3.8448 3.8800 4.2744 3.9374 3.9309 3.7787 3.5166 3.9876 3.9131 3.8844 3.8809 3.9030 1.0196 1.0034 1.0235 1.0031 1.0097 1.0137 1.0106 1.0123 1.0005 1.0013 1.0065 1.0011 1.0066 1.0044 1.0330 1.0010 1.0073 1.0203 0.9896 0.9905 0.9890 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1614 0.9299 1.7391 0.8966 0.8526 1.3326 0.9438 0.9820 0.9920 0.9436 0.9952 0.9924 0.9235 1.0046 1.0018 0.9383 1.0025 1.0048 0.9943 0.9891 0.9927 0.9865 0.9971 0.9943 0.8742 1.0065 0.9840 1.3563 1.3266 1.4537 0.9923 1.4300 0.9891 1.3946 0.9820 1.4134 0.9832 0.9804 0 7 0 10 1 7 2 3 2 4 2 7 3 5 3 17 3 18 4 6 4 19 4 20 5 8 5 21 5 22 6 9 6 23 6 24 8 25 8 26 8 27 9 28 9 29 9 30 10 11 10 31 10 32 11 12 11 13 12 14 12 33 13 15 13 34 14 16 14 35 15 16 15 36 16 37 -0.018137972 -1074.428909761349 -16.04987 14.96912 -1.08075 -3.24017 2.83390 -0.40627 1.10267 0.12065 1.22332 1.68214 4.27565