Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O O N 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 1 1 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 260.1607999999998 AuxInfo=1/0/N:16,17,20,18,14,15,7,9,19,10,11,13,8,12,5,6,3,2,4,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38nOO1O1ONNCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s8;s1s2s5;s3s6;s10;s11;s10;s11;s14s15;s4s13;s4;s7;s7;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;/rC:2.4391,-1.1658,1.7991;1.7011,.9242,2.0676;-.3772,2.3054,-1.2176;2.7901,.7377,-1.055;.8154,-.5063,.4862;-.0031,.3749,-.1583;1.1581,-1.7995,-.0678;-1.4065,.0828,-.1237;2.0681,-2.326,1.0367;-1.9781,-.5967,-1.2024;-2.1603,.4779,.9854;1.6429,-.1378,1.4993;.4359,1.5081,-.7847;-3.3339,-.9112,-1.1345;-3.5105,.1456,1.0117;-1.1972,-1.0101,-2.4155;-1.5592,1.2367,2.1288;-4.093,-.5508,-.0355;1.9223,1.8221,-.888;2.8488,.2841,-2.3921;1.666,-1.7092,-1.0278;.2778,-2.428,-.1911;1.5502,-3.0214,1.6956;2.9709,-2.7955,.656;-3.7957,-1.439,-1.9596;-4.1122,.4439,1.861;-.7546,-1.9999,-2.2867;-1.8527,-1.0693,-3.2833;-.3921,-.3233,-2.669;-2.345,1.6633,2.7501;-.9569,.592,2.7696;-.9203,2.0527,1.7953;-5.1452,-.8006,.0006;2.2059,2.3489,.0263;2.0175,2.5429,-1.7075;3.544,-.5526,-2.4298;3.2117,1.0682,-3.0642;1.8785,-.0574,-2.7682; 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 Number of auxiliary basis functions 1178 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 148 Dim 872 ENuc 1726.7245419025 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 3.407e-06 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 0.153 sec Total time needed 0.428 sec 8 8 8 8 7 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 1 260.1607999999998 AuxInfo=1/0/N:16,17,20,18,14,15,7,9,19,10,11,13,8,12,5,6,3,2,4,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38nOO1O1ONNCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s8;s1s2s5;s3s6;s10;s11;s10;s11;s14s15;s4s13;s4;s7;s7;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;/rC:2.4391,-1.1658,1.7991;1.7011,.9242,2.0676;-.3772,2.3054,-1.2176;2.7901,.7377,-1.055;.8154,-.5063,.4862;-.0031,.3749,-.1583;1.1581,-1.7995,-.0678;-1.4065,.0828,-.1237;2.0681,-2.326,1.0367;-1.9781,-.5967,-1.2024;-2.1603,.4779,.9854;1.6429,-.1378,1.4993;.4359,1.5081,-.7847;-3.3339,-.9112,-1.1345;-3.5105,.1456,1.0117;-1.1972,-1.0101,-2.4155;-1.5592,1.2367,2.1288;-4.093,-.5508,-.0355;1.9223,1.8221,-.888;2.8488,.2841,-2.3921;1.666,-1.7092,-1.0278;.2778,-2.428,-.1912;1.5502,-3.0214,1.6956;2.9709,-2.7955,.656;-3.7957,-1.439,-1.9596;-4.1122,.4439,1.861;-.7546,-1.9999,-2.2867;-1.8527,-1.0693,-3.2833;-.3921,-.3233,-2.669;-2.345,1.6633,2.7501;-.9569,.592,2.7696;-.9203,2.0527,1.7953;-5.1452,-.8006,.0006;2.2059,2.3489,.0263;2.0175,2.5429,-1.7075;3.544,-.5526,-2.4298;3.2117,1.0682,-3.0642;1.8785,-.0574,-2.7682; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 260.1607999999998 AuxInfo=1/0/N:16,17,20,18,14,15,7,9,19,10,11,13,8,12,5,6,3,2,4,1/E:(1,2)(5,6)(10,11)/CRV:4.3,5.3,6.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1/rA:38nOO1O1ONNCC3CC3C3C3C3C3C3CCC3CCHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s1s7;s8;s8;s1s2s5;s3s6;s10;s11;s10;s11;s14s15;s4s13;s4;s7;s7;s9;s9;s14;s15;s16;s16;s16;s17;s17;s17;s18;s19;s19;s20;s20;s20;/rC:2.4391,-1.1658,1.7991;1.7011,.9242,2.0676;-.3772,2.3054,-1.2176;2.7901,.7377,-1.055;.8154,-.5063,.4862;-.0031,.3749,-.1583;1.1581,-1.7995,-.0678;-1.4065,.0828,-.1237;2.0681,-2.326,1.0367;-1.9781,-.5967,-1.2024;-2.1603,.4779,.9854;1.6429,-.1378,1.4993;.4359,1.5081,-.7847;-3.3339,-.9112,-1.1345;-3.5105,.1456,1.0117;-1.1972,-1.0101,-2.4155;-1.5592,1.2367,2.1288;-4.093,-.5508,-.0355;1.9223,1.8221,-.888;2.8488,.2841,-2.3921;1.666,-1.7092,-1.0278;.2778,-2.428,-.1911;1.5502,-3.0214,1.6956;2.9709,-2.7955,.656;-3.7957,-1.439,-1.9596;-4.1122,.4439,1.861;-.7546,-1.9999,-2.2867;-1.8527,-1.0693,-3.2833;-.3921,-.3233,-2.669;-2.345,1.6633,2.7501;-.9569,.592,2.7696;-.9203,2.0527,1.7953;-5.1452,-.8006,.0006;2.2059,2.3489,.0263;2.0175,2.5429,-1.7075;3.544,-.5526,-2.4298;3.2117,1.0682,-3.0642;1.8785,-.0574,-2.7682; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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! ( 0.4s) GEPOL surface points 1457 GEPOL Volume 1911.8430 GEPOL Surface-area 950.6054 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -954.82059985 1726.72454190 -2681.54514175 -4732.31429197 2050.76915022 -0.04627744 -1905.61226047 950.79166062 2.00423746 74.000337391426 74.000337391426 148.000674782852 -90.562402387936 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.9120 -523.9694 -523.1077 -523.0875 -394.7647 -394.6318 -284.1292 -283.0747 -281.3878 -281.2640 -280.9028 -280.8461 -280.6817 -280.2269 -280.1855 -279.7473 -279.6149 -279.6063 -279.4250 -279.3081 -34.3573 -32.6705 -31.8577 -31.5612 -31.1907 -27.6158 -26.5267 -24.7409 -24.3113 -23.9704 -23.4358 -22.2690 -21.6728 -21.4761 -21.2361 -20.9586 -19.8799 -18.8882 -18.1405 -17.7955 -17.3402 -16.8715 -16.7567 -16.3262 -16.0725 -15.9837 -15.6309 -15.5268 -15.1746 -14.7809 -14.6976 -14.3847 -14.3160 -14.2688 -14.1475 -13.9184 -13.7123 -13.6763 -13.5561 -12.9125 -12.7285 -12.6694 -12.3459 -12.1001 -12.0307 -11.9309 -11.2467 -11.0530 -10.8811 -10.7234 -9.9765 -9.5916 -9.1031 -9.0025 1.4359 1.6869 1.9782 3.1196 3.2447 3.7347 3.8434 3.9326 4.1445 4.4005 4.5666 4.7462 4.9686 5.1193 5.1963 5.3099 5.4460 5.5533 5.6497 5.7995 6.0147 6.0867 6.2730 6.3441 6.4213 6.6045 6.8724 6.9482 7.0143 7.1349 7.4257 7.5261 7.5962 7.6827 7.8693 7.9752 8.1839 8.3922 8.5448 8.7479 8.9396 8.9918 9.1195 9.4622 9.5437 9.5989 9.8839 9.9748 10.2711 10.4400 10.5546 10.6370 10.6927 10.8847 10.9369 11.0496 11.1776 11.2832 11.4638 11.5214 11.8195 11.8780 11.9788 12.1853 12.3392 12.5681 12.5950 12.8098 12.8972 13.0437 13.1206 13.2172 13.3242 13.5156 13.6772 13.8099 13.8678 14.0617 14.1900 14.2020 14.3298 14.4110 14.5924 14.7075 14.7147 14.8199 14.9571 15.0611 15.3163 15.3656 15.4448 15.5884 15.7750 15.8444 16.0437 16.0932 16.4172 16.5077 16.5517 16.7504 16.7960 16.9979 17.2039 17.3305 17.5394 17.6800 17.8019 17.9951 18.2518 18.2592 18.5139 18.8104 18.9114 19.2858 19.3013 19.5472 19.5773 19.6915 19.9750 20.2651 20.5173 20.8482 20.9504 21.2793 21.5529 21.6199 21.8141 22.0730 22.1098 22.3375 22.4568 22.7128 22.8755 23.0634 23.2361 23.2651 23.3192 23.5604 23.8457 24.0967 24.3350 24.4092 24.7484 24.9631 25.2563 25.3537 25.6317 25.7379 25.7859 26.1236 26.3144 26.4021 26.5657 26.7115 26.9333 27.2152 27.3661 27.6588 27.7362 27.9732 28.1980 28.3362 28.6488 28.9099 29.0778 29.1202 29.2384 29.4069 29.5871 29.9129 30.0518 30.1247 30.2793 30.4868 30.6331 30.6854 30.8300 30.9833 31.2225 31.3821 31.5099 31.6551 31.7598 32.1316 32.1784 32.2953 32.3921 32.5204 32.8469 33.0963 33.3760 33.4490 33.6544 33.7374 33.9426 34.1641 34.2950 34.4579 34.5852 34.7097 35.0338 35.1802 35.2462 35.5803 35.8071 36.0442 36.2051 36.4123 36.5594 36.6419 36.8065 36.8908 36.9523 37.1933 37.3841 37.5509 37.8998 38.0643 38.2672 38.4475 38.6422 38.9329 39.1368 39.3597 39.4440 39.5495 40.1548 40.3380 40.3839 40.6302 40.8391 41.0045 41.2082 41.3401 41.5310 41.7667 41.7784 42.1213 42.1749 42.2044 42.4023 42.6085 42.8354 42.9375 43.0791 43.3541 43.5130 43.6505 43.9470 44.1803 44.2136 44.3151 44.3403 44.4762 44.8176 45.0371 45.2947 45.6094 45.8320 46.1149 46.2979 46.4965 46.6495 46.8336 47.0030 47.1310 47.3271 47.4194 47.5537 48.0982 48.2106 48.6990 48.7102 48.8618 48.9898 49.3114 49.5293 49.6187 50.1063 50.3344 50.6674 50.9137 51.3115 51.5092 51.8849 52.3173 52.3860 52.7041 53.0796 53.5997 53.7469 53.9074 54.4773 54.6021 54.9408 55.0413 55.6827 55.7573 56.1936 56.3950 56.6729 57.0701 57.3247 57.6464 57.8808 58.1186 58.3716 58.5224 58.5476 58.9247 59.3265 59.7532 60.0764 60.4728 60.7135 60.8285 61.0169 61.4642 62.0335 62.0892 62.9813 63.0192 63.3586 63.8136 64.1449 64.2890 64.6446 64.8298 64.8723 65.1747 65.2983 65.9415 66.2697 66.5680 66.7242 67.2691 67.3124 67.8555 67.9650 68.2920 68.7029 68.8988 69.2876 69.7917 69.9765 70.4636 71.1723 71.5544 71.7173 71.7570 72.2842 72.7645 72.9027 73.0588 73.5643 73.7061 73.8525 74.2628 74.6383 74.8271 75.2724 75.3629 75.6381 75.9773 76.1512 76.3084 76.4246 76.5964 76.7847 76.9990 77.0192 77.4102 77.4996 77.7467 77.8361 78.2043 78.5196 78.7211 78.7814 79.1447 79.3088 79.5225 79.8369 79.9003 80.0170 80.3161 80.3452 80.5903 80.7528 80.8617 80.9826 81.2564 81.3598 81.5204 81.7020 81.8574 81.9498 82.0016 82.4031 82.5761 82.6805 82.7728 82.8075 83.0917 83.3629 83.3983 83.7072 83.7469 83.9254 84.1905 84.5034 84.8829 85.0461 85.1741 85.2858 85.4450 85.5936 85.6864 85.9399 86.2607 86.4066 86.4898 86.9043 86.9709 87.1456 87.1606 87.1941 87.4948 87.6655 87.8140 87.9112 88.0879 88.3271 88.4565 88.7088 88.8878 89.0026 89.2844 89.3290 89.4728 89.7576 89.8789 90.2289 90.3253 90.4946 90.7745 90.9884 91.2854 91.3901 91.6324 91.6760 91.8794 92.0830 92.3627 92.6009 92.8101 92.9595 93.0976 93.2652 93.5764 93.6306 93.8267 94.0878 94.0939 94.2692 94.5848 94.7185 95.0867 95.1794 95.3279 95.4714 95.9158 96.0521 96.1247 96.2899 96.4764 96.5735 96.6636 96.8711 96.9585 97.1199 97.4966 97.6454 97.7326 98.0563 98.0795 98.2178 98.2957 98.7099 98.7979 99.1484 99.2860 99.3704 99.4863 99.7002 99.8831 100.1519 100.2046 100.4506 100.5538 100.8772 101.1874 101.3262 101.4999 101.7412 101.9524 102.1437 102.2627 102.4154 102.6210 102.8307 102.9628 103.1697 103.3719 103.5839 103.6829 104.0677 104.2387 104.6990 104.7422 105.0261 105.2253 105.2983 105.5924 105.9703 106.1113 106.2269 106.6284 106.8243 106.9858 107.2237 107.5585 107.6352 107.8368 108.0263 108.6841 108.7023 108.7898 109.1798 109.4534 109.6561 109.7957 109.9431 110.2063 110.3576 110.5849 110.8615 111.0945 111.1644 111.3927 111.7373 111.8403 112.2289 112.3696 112.6968 112.9256 113.0132 113.0479 113.3854 113.6255 113.8341 114.1461 114.3222 114.5054 114.7173 114.8756 115.0426 115.3718 115.4130 115.5137 115.7532 115.9574 116.1872 116.4320 116.8057 117.1535 117.2299 117.5032 117.5923 117.6850 117.9591 118.0561 118.3438 118.3832 118.5164 118.8366 118.9236 119.2281 119.2898 119.4813 119.7975 119.9174 120.0698 120.2632 120.4263 120.7840 120.9076 121.1040 121.4685 121.6954 121.9767 122.4602 122.9346 123.3562 123.6126 123.7480 123.9439 124.0688 124.3524 124.8608 124.9314 125.2835 125.9490 126.4351 126.4918 126.8053 127.3630 127.4264 127.6840 128.0782 128.1559 128.7749 129.3632 129.8225 130.0421 130.2942 130.6291 130.8935 130.9463 131.2122 131.6031 131.7645 132.4533 132.5105 132.7030 132.9330 133.1888 133.2702 133.4883 133.7227 134.1169 134.4570 134.5474 135.0428 135.8534 135.9285 136.0812 136.2922 136.8918 137.1625 137.3117 137.6080 137.8978 138.2141 138.3962 138.6677 139.1626 139.4001 139.8398 140.1757 140.8176 141.0375 141.1095 141.7537 141.9447 142.3594 142.5852 142.6304 143.4756 143.6124 144.0464 144.1954 144.4762 144.8135 144.9492 145.0356 145.3277 145.5352 145.6634 145.8183 145.9998 146.1924 146.4642 147.0564 147.1400 147.4169 147.6520 147.8937 147.9271 148.2551 148.7898 148.9056 149.0651 149.3402 149.5921 149.9550 150.1007 150.4043 150.7275 151.1297 151.3614 151.5446 151.7651 151.9879 152.2486 152.8164 153.1059 153.3831 153.5573 153.8390 154.1157 154.5781 154.6442 155.0693 155.2831 155.8857 156.2499 156.5405 156.7617 157.1980 157.5460 157.8669 158.0279 158.2941 158.6170 158.8376 159.0334 159.3040 159.4585 160.1566 161.4680 161.8073 162.0756 162.8026 163.0328 163.7955 164.0653 165.2657 166.1671 166.8793 167.2115 168.1595 168.2106 169.5696 170.2235 171.3994 171.8096 173.5908 175.2335 176.0177 176.7475 178.0003 178.0911 178.3967 178.8830 179.2655 180.4959 180.6421 182.6686 185.9393 186.7857 188.1276 188.4125 188.9876 189.5991 190.5988 192.6396 193.1341 194.5198 195.6590 196.5028 197.7542 198.2905 201.4371 202.2408 202.8575 205.4870 206.0238 619.7193 633.4282 634.0704 634.2536 635.9754 636.7262 638.2933 641.9613 643.5200 646.3897 647.7082 648.3790 650.3728 657.7935 897.9269 905.0857 1200.7118 1202.3604 1205.9521 1207.4794 -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 O O O O N 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 -0.299999 -0.476793 -0.496439 -0.371362 -0.009883 0.019651 -0.102774 0.150241 0.068923 -0.128806 -0.156903 0.400455 0.256244 -0.086599 -0.089682 -0.300263 -0.264599 -0.175770 0.051733 -0.137898 0.125642 0.121319 0.108935 0.107765 0.138886 0.139325 0.113481 0.115511 0.118640 0.104326 0.100661 0.104936 0.161183 0.135948 0.111919 0.127618 0.115057 0.099370 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 O O O O N 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 8.3000 8.4768 8.4964 8.3714 7.0099 6.9803 6.1028 5.8498 5.9311 6.1288 6.1569 5.5995 5.7438 6.0866 6.0897 6.3003 6.2646 6.1758 5.9483 6.1379 0.8744 0.8787 0.8911 0.8922 0.8611 0.8607 0.8865 0.8845 0.8814 0.8957 0.8993 0.8951 0.8388 0.8641 0.8881 0.8724 0.8849 0.9006 8.0000 8.0000 8.0000 8.0000 7.0000 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 -0.3000 -0.4768 -0.4964 -0.3714 -0.0099 0.0197 -0.1028 0.1502 0.0689 -0.1288 -0.1569 0.4005 0.2562 -0.0866 -0.0897 -0.3003 -0.2646 -0.1758 0.0517 -0.1379 0.1256 0.1213 0.1089 0.1078 0.1389 0.1393 0.1135 0.1155 0.1186 0.1043 0.1007 0.1049 0.1612 0.1359 0.1119 0.1276 0.1151 0.0994 2.1110 2.0235 2.0046 1.9187 2.9835 2.9672 3.9588 3.5792 3.9243 3.8214 3.9316 4.4437 4.0706 3.8492 3.8301 3.9290 3.9093 3.9375 3.8090 3.8968 0.9850 0.9986 0.9969 0.9969 1.0020 1.0034 0.9883 1.0031 0.9885 1.0057 0.9994 1.0068 0.9891 1.0037 1.0167 0.9862 0.9976 0.9739 2.1110 2.0235 2.0046 1.9187 2.9835 2.9672 3.9588 3.5792 3.9243 3.8214 3.9316 4.4437 4.0706 3.8492 3.8301 3.9290 3.9093 3.9375 3.8090 3.8968 0.9850 0.9986 0.9969 0.9969 1.0020 1.0034 0.9883 1.0031 0.9885 1.0057 0.9994 1.0068 0.9891 1.0037 1.0167 0.9862 0.9976 0.9739 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.8852 1.2060 1.9423 1.8858 0.9383 0.9208 0.8121 0.9085 1.1771 0.9122 1.2112 0.9826 0.9847 0.9806 1.3458 1.3914 0.9971 0.9796 1.4040 0.9226 1.4158 0.9332 0.9240 1.4262 0.9876 1.4092 0.9849 0.9763 0.9860 1.0169 0.9881 0.9871 1.0029 0.9862 0.9653 0.9991 0.9805 0.9830 0.9724 0 8 0 11 1 11 2 12 3 18 3 19 4 5 4 6 4 11 5 7 5 12 6 8 6 20 6 21 7 9 7 10 8 22 8 23 9 13 9 15 10 14 10 16 12 18 13 17 13 24 14 17 14 25 15 26 15 27 15 28 16 29 16 30 16 31 17 32 18 33 18 34 19 35 19 36 19 37 -0.022666755 -954.843266601720 -1.10914 1.05374 -0.05541 -6.08752 2.76352 -3.32399 -8.68599 7.03789 -1.64810 3.71056 9.43149