Orca 5.0.4 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 37 38 S S P O 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 1 2 3 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 6 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.2498,1.1421,-.7907;-2.9584,.9759,1.3101;-1.9469,.1405,-.1021;-2.7212,-.1111,-1.4785;-1.3458,-1.307,.2131;3.5284,-.9627,-.9233;.8421,-.0713,2.5369;2.7743,1.135,-.7442;2.0716,-.5127,.6992;.5486,1.4917,.8051;1.179,.2661,1.4227;-3.7905,.7359,-1.9489;-2.155,-2.3136,.8715;2.3252,-1.8766,1.1679;2.7953,-.0148,-.3737;-3.3079,2.0881,-2.4116;-1.7217,-2.4883,2.3034;4.4569,-.5901,-1.9607;5.7272,-.0042,-1.3927;-.1985,1.8654,1.5048;1.2653,2.2906,.6321;-4.5418,.835,-1.1639;-4.2351,.1806,-2.7727;-2.0094,-3.228,.2982;-3.2135,-2.0526,.8132;3.3145,-1.9678,1.6125;2.2298,-2.5811,.3471;1.5883,-2.1401,1.9168;-2.5344,2.0023,-3.1749;-2.9235,2.6919,-1.5894;-4.1485,2.6275,-2.8488;-2.3133,-3.2847,2.7559;-1.8808,-1.5799,2.883;-.6721,-2.7739,2.3729;3.9784,.0874,-2.6675;4.6619,-1.5239,-2.4797;6.4235,.1828,-2.2104;5.5561,.9422,-.8812;6.2071,-.6944,-.6989; 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 1157 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 174 Dim 902 ENuc 2140.9287826747 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 1.255e-04 Time for diagonalization 0.262 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.451 sec 16 16 15 8 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 1 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.2498,1.1421,-.7907;-2.9584,.9759,1.3101;-1.9469,.1405,-.1021;-2.7212,-.1111,-1.4785;-1.3458,-1.307,.2131;3.5284,-.9627,-.9233;.8421,-.0713,2.5369;2.7743,1.135,-.7442;2.0716,-.5127,.6992;.5486,1.4917,.805;1.179,.2661,1.4227;-3.7905,.7359,-1.9489;-2.155,-2.3136,.8715;2.3252,-1.8767,1.1679;2.7953,-.0148,-.3737;-3.3079,2.0881,-2.4116;-1.7217,-2.4883,2.3033;4.4569,-.5901,-1.9607;5.7272,-.0042,-1.3927;-.1985,1.8654,1.5048;1.2653,2.2906,.6321;-4.5418,.835,-1.1639;-4.2351,.1806,-2.7727;-2.0094,-3.228,.2982;-3.2135,-2.0526,.8132;3.3145,-1.9678,1.6125;2.2298,-2.5811,.3471;1.5883,-2.1401,1.9168;-2.5344,2.0023,-3.1749;-2.9235,2.6919,-1.5894;-4.1485,2.6275,-2.8488;-2.3133,-3.2847,2.7559;-1.8808,-1.5799,2.883;-.6721,-2.7739,2.373;3.9784,.0874,-2.6675;4.6619,-1.5239,-2.4797;6.4235,.1828,-2.2104;5.5561,.9422,-.8812;6.2071,-.6944,-.6989; 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" 309.21446099999986 AuxInfo=1/0/N:19,16,17,14,18,12,13,10,11,15,9,7,8,6,4,5,3,2,1/E:(2,3)(6,7)(15,16)/CRV:9.3,10.3,12.1,13.1,17.4,18.1/rA:39nSS1P4OOOO1O1NCC3CCCC3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;s1s2;s3;s3;;;;;s1;s7s9s10;s4;s5;s9;s6s8s9;s12;s13;s6;s18;s10;s10;s12;s12;s13;s13;s14;s14;s14;s16;s16;s16;s17;s17;s17;s18;s18;s19;s19;s19;/rC:-.2498,1.1421,-.7907;-2.9584,.9759,1.3101;-1.9469,.1405,-.1021;-2.7212,-.1111,-1.4785;-1.3458,-1.307,.2131;3.5284,-.9627,-.9233;.8421,-.0713,2.5369;2.7743,1.135,-.7442;2.0716,-.5127,.6992;.5486,1.4917,.8051;1.179,.2661,1.4227;-3.7905,.7359,-1.9489;-2.155,-2.3136,.8715;2.3252,-1.8766,1.1679;2.7953,-.0148,-.3737;-3.3079,2.0881,-2.4116;-1.7217,-2.4883,2.3034;4.4569,-.5901,-1.9607;5.7272,-.0042,-1.3927;-.1985,1.8654,1.5048;1.2653,2.2906,.6321;-4.5418,.835,-1.1639;-4.2351,.1806,-2.7727;-2.0094,-3.228,.2982;-3.2135,-2.0526,.8132;3.3145,-1.9678,1.6125;2.2298,-2.5811,.3471;1.5883,-2.1401,1.9168;-2.5344,2.0023,-3.1749;-2.9235,2.6919,-1.5894;-4.1485,2.6275,-2.8488;-2.3133,-3.2847,2.7559;-1.8808,-1.5799,2.883;-.6721,-2.7739,2.3729;3.9784,.0874,-2.6675;4.6619,-1.5239,-2.4797;6.4235,.1828,-2.2104;5.5561,.9422,-.8812;6.2071,-.6944,-.6989; 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 2275 GEPOL Volume 2255.4359 GEPOL Surface-area 1230.2333 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1961.98499574 2140.92878267 -4102.91377842 -6960.59945626 2857.68567785 -0.03327697 -3918.34953429 1956.36453855 2.00287291 86.999939390949 86.999939390949 173.999878781898 -132.535164058142 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2420.9627 -2419.4133 -2103.1269 -524.8867 -524.4663 -524.4373 -523.3736 -523.1705 -394.1825 -284.3770 -283.4219 -281.1786 -281.1758 -281.1501 -280.9251 -280.3624 -279.2584 -279.2472 -279.1961 -219.4994 -217.9991 -184.4046 -163.8107 -163.7255 -163.5777 -162.3064 -162.1531 -162.1469 -134.1432 -134.1286 -134.0903 -34.1726 -32.6756 -32.5401 -31.5649 -31.4421 -29.2476 -25.6143 -24.4032 -24.2452 -23.7376 -23.1894 -22.6359 -21.9328 -21.4376 -20.5339 -20.1979 -19.7993 -18.1015 -18.0139 -17.3788 -16.9413 -16.8969 -16.7238 -16.2316 -16.0759 -15.8701 -15.5794 -15.4627 -15.2763 -14.7853 -14.6511 -14.4411 -14.3404 -14.0912 -13.9032 -13.6155 -13.4553 -13.2820 -13.1407 -13.0804 -12.8525 -12.8189 -12.6260 -12.0029 -11.8823 -11.7155 -11.6173 -11.4000 -11.2521 -10.9629 -10.8845 -10.7013 -10.2886 -9.8574 -9.3282 -9.0876 1.0862 1.8020 2.7543 3.1204 3.1633 3.3355 3.5910 3.9179 3.9283 4.1995 4.2543 4.4217 4.5640 4.6545 4.7274 4.8711 5.2065 5.2855 5.3453 5.4545 5.5668 5.5891 5.6952 5.7164 5.8051 5.8377 5.9691 6.0774 6.1725 6.3410 6.4540 6.8024 6.8613 6.9562 7.1505 7.2172 7.4674 7.6375 7.8089 7.9175 8.0253 8.3316 8.4534 8.5087 8.5968 8.7217 8.7710 8.9069 9.0729 9.1903 9.2970 9.4509 9.5796 9.6537 9.9710 10.0648 10.1608 10.3599 10.8242 11.0257 11.1318 11.3056 11.3676 11.6079 11.7156 11.7823 12.1192 12.1783 12.3800 12.4647 12.5788 12.7739 12.9820 13.0878 13.2212 13.3335 13.4632 13.5959 13.6829 13.7539 13.7896 13.9090 13.9364 14.0395 14.1489 14.2413 14.3221 14.4555 14.5347 14.6213 14.6737 14.7549 14.8878 15.0253 15.0611 15.0972 15.2105 15.3268 15.3451 15.5107 15.6122 15.7873 15.9597 16.0259 16.3330 16.5054 16.5393 16.6772 16.9298 17.0058 17.1556 17.3498 17.4491 17.6052 17.9398 18.0043 18.1067 18.2934 18.4958 18.6325 18.8821 19.0067 19.3041 19.3770 19.5954 19.8336 20.0519 20.2166 20.3960 20.6539 20.8249 21.0673 21.3457 21.4457 21.5225 21.7896 22.0686 22.5301 22.5621 22.6767 22.9546 23.0470 23.3754 23.5559 23.6153 23.7846 24.0051 24.1493 24.2107 24.4800 24.7652 24.9229 25.0369 25.1041 25.2933 25.5202 25.7051 25.9862 26.0165 26.1302 26.4874 26.7457 26.8738 27.0580 27.1963 27.4157 27.5874 27.7015 27.8885 28.0048 28.1499 28.2115 28.3061 28.5709 28.6794 28.8466 28.8619 29.1369 29.4390 29.6203 29.8674 29.9900 30.2377 30.4267 30.4998 30.5341 30.6829 31.0284 31.1055 31.2433 31.4989 31.6672 31.8696 32.0040 32.1305 32.4539 32.5444 32.8960 33.0180 33.1557 33.3846 33.5225 33.6562 33.8061 34.2560 34.3544 34.4496 34.5084 34.7902 34.9157 35.1402 35.1642 35.3355 35.4264 35.7016 35.8414 35.9620 36.0070 36.4923 36.8576 36.9909 37.1683 37.3264 37.5727 37.9588 38.0425 38.2850 38.4977 38.6739 38.9477 39.1461 39.6052 39.8211 39.8910 40.2252 40.2845 40.5804 40.8241 40.9658 40.9934 41.0302 41.2495 41.3034 41.5024 41.6326 41.7650 41.8366 41.9942 42.1669 42.2128 42.4198 42.6623 42.7343 42.7693 42.9628 43.0617 43.1613 43.3614 43.4735 43.5351 43.6496 43.9478 44.0877 44.1844 44.3327 44.4412 44.5805 44.9020 44.9580 45.1032 45.2950 45.3916 45.6007 45.6918 45.8413 45.9045 46.0489 46.3772 46.4624 46.4944 46.6440 46.8708 47.1835 47.2201 47.4860 47.6908 47.8601 48.1000 48.2898 48.4702 48.5693 48.9653 49.1539 49.2153 49.2698 49.7976 49.9017 50.0722 50.4767 50.7710 51.0277 51.1430 51.5065 51.6538 51.9291 52.1829 52.6160 52.7344 53.1224 53.4467 53.8449 54.2067 54.4598 55.0978 55.2843 55.3230 55.7113 55.8346 56.2699 56.3516 56.6870 56.7834 56.9325 57.1901 57.5760 57.7745 57.8130 58.3288 58.4146 58.7070 58.9360 59.0932 59.2697 59.6302 59.6831 60.0588 60.2144 60.4492 60.9044 61.2404 61.9060 62.0133 62.0908 62.4384 62.9902 63.1392 63.3594 63.5674 63.7752 64.3062 64.7279 64.8968 65.2486 65.3240 65.5284 65.7855 65.9878 66.3375 66.5261 66.9616 67.4531 68.0450 68.2216 68.3936 69.1023 69.3675 69.7871 69.8382 70.1651 70.3320 70.4503 70.9945 71.1075 71.1537 71.7976 72.1239 72.2890 72.6010 72.6687 73.0117 73.0319 73.3718 73.6664 73.7529 74.0160 74.2244 74.5454 74.7483 74.9670 75.0690 75.2980 75.8554 76.0668 76.2972 76.9575 77.2075 77.3841 77.7024 77.8691 78.2588 78.3839 78.5283 79.0928 79.2054 79.4192 79.6651 79.7855 79.9268 79.9440 80.1802 80.3892 80.5466 80.7868 81.0336 81.0843 81.1743 81.2788 81.5593 81.8103 82.0379 82.1197 82.5002 82.7078 82.8182 83.0743 83.2940 83.4535 83.6033 83.7241 84.1486 84.2988 84.4564 84.5120 84.6270 85.0475 85.1262 85.4392 85.5558 85.6447 85.7694 86.0601 86.3677 86.4167 86.5904 86.8144 86.9895 87.1133 87.2845 87.4068 87.7307 87.8289 87.9981 88.1502 88.2465 88.4624 88.5426 88.7012 88.8564 89.2031 89.4360 89.5694 89.7611 89.8481 90.1263 90.2323 90.5389 90.7247 90.8062 90.9217 91.3058 91.5133 91.5683 91.9476 92.1246 92.4175 93.0753 93.1076 93.3620 93.5880 93.6053 94.0615 94.3397 94.5089 94.6186 94.7988 95.1077 95.5005 95.7740 96.0506 96.4247 96.8512 97.1115 97.1473 97.3976 97.4879 97.6180 97.9176 98.0940 98.2155 98.3284 98.7417 98.7650 99.4650 99.5421 99.7243 99.8949 99.9113 100.3910 100.5040 100.6137 100.7447 100.9831 101.2119 101.4824 101.5176 101.5310 101.7676 102.0781 102.3593 102.6316 102.6668 102.8462 102.9702 103.4745 103.7814 103.9600 104.3073 104.4323 104.9310 105.3359 105.4763 105.6704 105.9885 106.2015 106.2823 106.3888 106.5325 106.6723 107.2180 107.4090 107.5079 107.7761 107.9727 108.0896 108.3976 108.5731 108.9336 108.9690 109.2254 109.5076 109.8343 110.2588 110.5577 110.7326 111.0292 111.1290 111.3726 111.5417 111.6582 111.9171 111.9909 112.3216 112.6292 112.9247 113.1193 113.2739 113.3830 113.5508 113.6666 113.9962 114.0021 114.1665 114.4520 114.6284 114.7622 114.9036 115.0835 115.2067 115.3726 115.6235 115.9979 116.2778 116.8724 117.1176 117.4569 117.6305 117.8849 118.1643 118.3579 118.5848 118.6739 119.0817 119.3248 119.4825 119.7246 119.7990 120.1530 120.3643 120.8550 121.2068 121.2922 121.5542 121.9981 122.3672 122.5640 122.7167 122.9797 123.2730 123.3277 124.3123 124.5069 125.3319 126.1236 126.3614 126.6292 126.7495 126.8086 127.1491 127.3506 128.1065 128.2546 128.5447 128.7334 129.4001 129.4996 129.9404 130.2683 130.7459 131.0790 131.8858 133.2460 133.4389 133.5481 133.7307 133.8835 134.2619 134.2877 134.3405 134.4693 134.6664 134.9170 135.0971 135.1902 135.4358 136.1328 136.7571 136.8563 137.2609 137.9769 138.2215 138.4214 138.6271 138.7086 139.7121 140.4532 141.1720 141.3560 142.3706 142.7396 142.7998 143.1094 143.1660 143.3134 143.3475 143.7286 143.8084 143.8871 143.9706 144.1998 144.6214 144.7026 144.9634 145.2805 145.8744 146.3726 146.9023 147.1320 147.4519 147.5246 147.7473 147.9316 148.1210 148.3593 148.4166 148.4687 148.5090 148.5913 148.6738 148.9679 149.5716 149.7848 149.8351 150.0872 150.2031 150.2396 150.6268 150.7218 150.8258 151.2087 151.5743 152.0516 152.2008 152.6248 152.8897 153.1980 153.2909 153.5021 153.9733 154.3306 154.4321 154.5935 154.8376 155.3887 155.5612 155.6301 156.0942 156.2921 156.5945 156.7637 156.8057 156.9242 157.1196 157.6346 158.0661 158.2871 158.5889 158.6541 159.9854 160.9011 161.2729 162.2084 162.2808 163.2406 163.7819 165.8969 166.4722 167.2919 167.5828 168.4154 169.3085 169.5869 170.3300 170.5589 172.8992 173.5625 173.9863 175.1371 176.9502 177.3084 177.8511 179.1061 179.3260 181.2881 181.7414 182.4452 183.0756 183.9341 185.8208 185.9689 186.8670 187.1433 187.3482 187.4535 187.9437 188.2145 188.7997 189.1802 189.7691 189.9107 190.0780 190.9706 191.2876 192.1893 192.6049 193.3721 194.6624 194.9170 195.5127 195.9388 196.9024 197.0307 197.9829 198.7182 199.1824 202.0427 206.0162 206.8063 211.4780 218.6872 230.9644 247.0346 248.1019 249.4162 256.1320 258.9883 261.7057 433.0401 521.8996 532.7884 634.5319 636.1584 636.5847 637.4181 639.2322 646.2992 646.6593 646.7507 647.0670 648.1862 901.0367 1198.5223 1199.2284 1203.6867 1204.3752 1208.7276 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 38 S S P O 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 -0.145295 -0.453307 0.646504 -0.363929 -0.349448 -0.300930 -0.446004 -0.493798 -0.109195 -0.038431 0.254007 0.045544 0.041942 -0.189137 0.522972 -0.254570 -0.253886 0.039106 -0.250651 0.126775 0.155106 0.095406 0.110444 0.110370 0.094657 0.139188 0.124141 0.106909 0.093292 0.079212 0.104237 0.108140 0.077670 0.091022 0.093761 0.110172 0.098574 0.089377 0.090052 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 S S P O 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 16.1453 16.4533 14.3535 8.3639 8.3494 8.3009 8.4460 8.4938 7.1092 6.0384 5.7460 5.9545 5.9581 6.1891 5.4770 6.2546 6.2539 5.9609 6.2507 0.8732 0.8449 0.9046 0.8896 0.8896 0.9053 0.8608 0.8759 0.8931 0.9067 0.9208 0.8958 0.8919 0.9223 0.9090 0.9062 0.8898 0.9014 0.9106 0.9099 16.0000 16.0000 15.0000 8.0000 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 -0.1453 -0.4533 0.6465 -0.3639 -0.3494 -0.3009 -0.4460 -0.4938 -0.1092 -0.0384 0.2540 0.0455 0.0419 -0.1891 0.5230 -0.2546 -0.2539 0.0391 -0.2507 0.1268 0.1551 0.0954 0.1104 0.1104 0.0947 0.1392 0.1241 0.1069 0.0933 0.0792 0.1042 0.1081 0.0777 0.0910 0.0938 0.1102 0.0986 0.0894 0.0901 2.2956 1.9862 5.4099 2.0988 2.0861 2.1417 2.0330 1.9903 3.1490 3.7936 4.1018 3.8400 3.8449 3.8745 4.2341 3.8895 3.9205 3.8464 3.9204 1.0521 1.0169 1.0136 0.9919 0.9979 1.0095 0.9940 0.9967 1.0113 1.0031 1.0172 1.0111 1.0110 1.0190 0.9979 1.0104 0.9950 1.0065 1.0125 1.0045 2.2956 1.9862 5.4099 2.0988 2.0861 2.1417 2.0330 1.9903 3.1490 3.7936 4.1018 3.8400 3.8449 3.8745 4.2341 3.8895 3.9205 3.8464 3.9204 1.0521 1.0169 1.0136 0.9919 0.9979 1.0095 0.9940 0.9967 1.0113 1.0031 1.0172 1.0111 1.0110 1.0190 0.9979 1.0104 0.9950 1.0065 1.0125 1.0045 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 1.1267 0.9352 1.7762 1.1721 1.1838 0.8626 0.8424 1.2115 0.8577 1.9291 1.8165 1.1113 0.8869 1.1448 0.9598 0.9801 0.9507 0.9529 0.9995 0.9764 0.9641 0.9801 0.9878 0.9818 0.9741 0.9786 0.9867 0.9821 0.9818 0.9877 0.9842 0.9891 0.9622 0.9944 0.9801 0.9827 0.9889 0.9866 0 2 0 9 1 2 2 3 2 4 3 11 4 12 5 14 5 17 6 10 7 14 8 10 8 13 8 14 9 10 9 19 9 20 11 15 11 21 11 22 12 16 12 23 12 24 13 25 13 26 13 27 15 28 15 29 15 30 16 31 16 32 16 33 17 18 17 34 17 35 18 36 18 37 18 38 -0.020493011 -1962.005488753397 8.33918 -7.30706 1.03212 -8.00785 6.47584 -1.53201 -4.58357 2.80022 -1.78335 2.56762 6.52638