Orca 5.0.2 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 38 39 O O O N N N C C C 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 1 1 1 2 2 2 3 3 3 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 4 294.2001999999998 AuxInfo=1/0/N:11,12,10,23,22,21,20,18,8,17,15,16,14,13,19,9,7,6,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2,22.1,23.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;s6;s16;s15s17;s2s3s15;s16;s17;s20;s21s22;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s18;s20;s21;s22;s23;s2;/rC:3.5158,1.5996,-1.6061;.9195,-2.1784,-1.0521;-.729,-2.8422,-2.4021;1.4815,.3997,1.0454;1.4101,.78,-1.1634;-1.4272,.7843,.5979;2.7647,.9814,.6656;3.9648,.0872,1.0326;2.6741,1.1678,-.8444;2.8743,2.3747,1.2902;4.1306,-.0802,2.5379;3.9062,-1.2793,.3578;.7795,.3377,-.0129;-.6572,-.0367,-.0613;-1.1577,-1.1325,-.8165;-2.7682,.6087,.57;-3.3688,-.4323,-.1765;-2.5172,-1.3033,-.8735;-.3138,-2.1273,-1.5204;-3.5896,1.4982,1.2929;-4.7747,-.5652,-.1916;-4.9499,1.3485,1.2623;-5.549,.3111,.5165;4.847,.6131,.6527;2.0846,3.0322,.9237;2.783,2.3199,2.3731;3.8359,2.8276,1.0484;3.2596,-.5581,2.9877;4.9942,-.7136,2.745;4.2995,.8668,3.0497;4.8165,-1.8385,.5775;3.8312,-1.2132,-.729;3.0674,-1.872,.7231;1.002,.7976,-2.0888;-2.9456,-2.1228,-1.4371;-3.1279,2.2945,1.8616;-5.2225,-1.3665,-.7658;-5.5782,2.034,1.8152;-6.6262,.2148,.5079;1.4508,-2.8252,-1.5444; 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 1314 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 164 Dim 951 ENuc 1915.0485248060 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 7.267e-06 Time for diagonalization 0.388 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.205 sec Total time needed 0.597 sec 8 8 8 7 7 7 6 6 6 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 1 294.2001999999998 AuxInfo=1/0/N:11,12,10,23,22,21,20,18,8,17,15,16,14,13,19,9,7,6,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2,22.1,23.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;s6;s16;s15s17;s2s3s15;s16;s17;s20;s21s22;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s18;s20;s21;s22;s23;s2;/rC:3.5158,1.5996,-1.6061;.9195,-2.1784,-1.0521;-.729,-2.8422,-2.4021;1.4815,.3997,1.0454;1.4101,.78,-1.1634;-1.4272,.7843,.5979;2.7647,.9814,.6656;3.9648,.0872,1.0326;2.6741,1.1678,-.8444;2.8743,2.3747,1.2902;4.1306,-.0802,2.5379;3.9062,-1.2793,.3578;.7795,.3377,-.0129;-.6572,-.0367,-.0613;-1.1577,-1.1325,-.8165;-2.7682,.6087,.57;-3.3688,-.4323,-.1765;-2.5172,-1.3033,-.8735;-.3138,-2.1273,-1.5204;-3.5896,1.4982,1.2929;-4.7747,-.5652,-.1916;-4.9499,1.3485,1.2623;-5.549,.3111,.5165;4.847,.6131,.6527;2.0846,3.0322,.9237;2.783,2.3199,2.3731;3.8359,2.8276,1.0484;3.2596,-.5581,2.9877;4.9942,-.7136,2.745;4.2995,.8668,3.0497;4.8165,-1.8385,.5775;3.8312,-1.2132,-.729;3.0674,-1.872,.7231;1.002,.7976,-2.0888;-2.9456,-2.1228,-1.4371;-3.1279,2.2945,1.8616;-5.2225,-1.3665,-.7658;-5.5782,2.034,1.8152;-6.6262,.2148,.5079;1.4508,-2.8252,-1.5444; 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" 294.2001999999998 AuxInfo=1/0/N:11,12,10,23,22,21,20,18,8,17,15,16,14,13,19,9,7,6,5,4,2,3,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.2,20.2,22.1,23.1/rA:40nO1OO1N2NN2CCC3CCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s4;s7;s1s5s7;s7;s8;s8;s4s5;s6s13;s14;s6;s16;s15s17;s2s3s15;s16;s17;s20;s21s22;s8;s10;s10;s10;s11;s11;s11;s12;s12;s12;s5;s18;s20;s21;s22;s23;s2;/rC:3.5158,1.5996,-1.6061;.9195,-2.1784,-1.0521;-.729,-2.8422,-2.4021;1.4815,.3997,1.0454;1.4101,.78,-1.1634;-1.4272,.7843,.5979;2.7647,.9814,.6656;3.9648,.0872,1.0326;2.6741,1.1678,-.8444;2.8743,2.3747,1.2902;4.1306,-.0802,2.5379;3.9062,-1.2793,.3578;.7795,.3377,-.0129;-.6572,-.0367,-.0613;-1.1577,-1.1325,-.8165;-2.7682,.6087,.57;-3.3688,-.4323,-.1765;-2.5172,-1.3033,-.8735;-.3138,-2.1273,-1.5204;-3.5896,1.4982,1.2929;-4.7747,-.5652,-.1916;-4.9499,1.3485,1.2623;-5.549,.3111,.5165;4.847,.6131,.6527;2.0846,3.0322,.9237;2.783,2.3199,2.3731;3.8359,2.8276,1.0484;3.2596,-.5581,2.9877;4.9942,-.7136,2.745;4.2995,.8668,3.0497;4.8165,-1.8385,.5775;3.8312,-1.2132,-.729;3.0674,-1.872,.7231;1.002,.7976,-2.0888;-2.9456,-2.1228,-1.4371;-3.1279,2.2945,1.8616;-5.2225,-1.3665,-.7658;-5.5782,2.034,1.8152;-6.6262,.2148,.5079;1.4508,-2.8252,-1.5444; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW 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! ( 0.0s) GEPOL surface points 2317 GEPOL Volume 2039.6081 GEPOL Surface-area 1154.4823 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -1048.14816853 1915.04852481 -2963.19669334 -5230.04267130 2266.84597796 -0.05260618 -2091.82860832 1043.68043979 2.00428074 81.999941928925 81.999941928925 163.999883857850 -100.403882591578 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.9214 -523.3693 -523.1371 -393.8126 -392.9384 -392.2833 -283.8630 -282.9011 -282.2365 -281.7448 -281.1207 -280.8925 -280.7480 -280.7299 -280.4370 -280.0715 -280.0689 -279.9747 -279.9223 -279.8088 -279.3852 -279.0494 -279.0252 -33.9161 -32.3618 -31.3316 -30.7655 -29.7158 -27.4722 -26.8636 -25.9949 -25.3661 -24.4678 -23.8828 -23.4616 -22.1415 -21.8098 -21.5537 -20.6677 -19.9706 -19.7881 -19.7182 -19.5217 -18.3267 -17.9497 -17.6357 -17.3838 -16.7222 -16.4694 -16.0574 -16.0261 -15.7973 -15.4020 -15.0819 -14.8900 -14.8716 -14.7539 -14.6305 -14.4444 -14.1482 -13.9566 -13.7042 -13.1953 -13.0082 -12.9541 -12.7582 -12.6475 -12.5487 -12.4493 -12.1515 -11.9860 -11.8448 -11.6640 -11.4348 -11.3818 -11.0952 -10.9139 -10.2354 -9.7222 -9.6703 -9.4035 -8.9604 -0.2581 0.2730 1.6236 2.1089 2.6869 3.1255 3.3090 3.7015 3.9511 4.0560 4.3618 4.4534 4.4960 4.6554 4.9983 5.1008 5.1197 5.2988 5.3628 5.5633 5.7279 5.8018 5.8861 6.0641 6.2557 6.2920 6.4651 6.6417 6.6830 6.8012 7.0154 7.1546 7.1707 7.2494 7.5464 7.7291 7.7492 7.9049 8.0499 8.2127 8.3743 8.4360 8.6656 8.8726 8.9289 9.0174 9.0422 9.1571 9.2599 9.3414 9.4935 9.6710 9.7044 9.7632 9.9395 9.9783 10.1448 10.3571 10.6121 10.7831 10.8758 11.0808 11.1328 11.3027 11.3306 11.5012 11.5926 11.6756 11.7987 11.8348 12.1485 12.2128 12.3685 12.5425 12.6671 12.7754 12.8797 12.9822 13.0225 13.1355 13.2969 13.4003 13.5742 13.6980 13.7930 13.8668 13.9804 14.1029 14.1418 14.3017 14.3551 14.4546 14.5307 14.6110 14.7238 14.8259 14.8474 15.0113 15.1403 15.2964 15.4198 15.5182 15.6329 15.7175 15.7499 15.9140 16.0003 16.0857 16.1883 16.2144 16.3785 16.7547 16.8252 16.8881 17.1239 17.4466 17.4728 17.6542 17.7582 17.8403 18.2329 18.4679 18.5220 18.7835 18.9193 19.0628 19.1835 19.3378 19.5582 19.6964 19.9037 20.1094 20.1797 20.2686 20.5302 20.7271 20.9773 21.0824 21.1326 21.3510 21.4315 21.5439 21.8380 21.9185 21.9888 22.1293 22.2371 22.3799 22.4923 22.6109 22.9161 23.0609 23.1763 23.3184 23.4232 23.7210 23.7517 23.9790 24.0561 24.3561 24.6169 24.6555 24.7623 25.0052 25.0274 25.2394 25.4286 25.6499 25.6891 25.8293 25.9980 26.1635 26.4706 26.5872 26.8781 27.0988 27.1077 27.3245 27.5945 27.7750 27.9170 27.9788 28.1298 28.3317 28.5784 28.6598 28.8063 28.8674 28.9431 28.9740 29.2641 29.3743 29.7306 30.0140 30.1627 30.2642 30.5461 30.7331 30.9059 30.9921 31.2505 31.5451 31.6154 31.7232 31.9045 31.9884 32.1142 32.3239 32.4414 32.7555 33.0088 33.2529 33.5012 33.6876 33.7773 33.9405 34.0192 34.1487 34.3051 34.4809 34.8439 35.0641 35.1423 35.2772 35.5513 35.6678 35.7835 35.9526 36.0876 36.2309 36.4837 36.6596 36.8915 37.0221 37.2791 37.4070 37.6213 37.7609 37.8391 38.0481 38.1218 38.1871 38.4837 38.6592 38.7527 38.9670 39.1005 39.1579 39.5496 39.6145 39.8577 39.9608 39.9768 40.3433 40.6034 40.8566 40.8802 41.1938 41.2642 41.4088 41.6921 41.9004 41.9662 42.1599 42.1719 42.3066 42.5217 42.7515 42.9327 43.1919 43.2203 43.3851 43.4126 43.5491 43.8451 43.9948 44.1669 44.3147 44.4352 44.5639 44.7190 44.9829 45.1184 45.2134 45.3694 45.4777 45.8459 46.0235 46.1989 46.4457 46.5278 46.6850 46.8420 47.0654 47.2194 47.6043 47.6136 47.9628 48.1261 48.2573 48.3674 48.4592 48.6872 48.9902 49.1665 49.3349 49.4435 49.8463 49.9224 50.0800 50.1294 50.1992 50.5843 50.9108 51.1563 51.6673 51.7058 51.7651 52.0303 52.4454 52.8890 53.1855 53.2221 53.5224 53.8918 54.2588 54.4419 54.6311 55.0168 55.2217 55.6436 55.8890 56.0047 56.5027 56.7732 56.9313 57.1110 57.2028 57.3847 57.4223 57.6369 58.1579 58.2774 58.6819 58.9876 59.0223 59.3021 59.4794 59.5683 59.8457 60.0207 60.5078 60.7618 60.9192 61.0069 61.3928 61.6283 62.3369 62.5196 62.7879 63.1238 63.7607 63.8495 64.0688 64.1282 64.4144 64.7060 64.7394 65.3203 65.4199 65.8327 66.2178 66.5690 66.7188 66.9132 67.0765 67.4947 67.5709 67.9223 68.2053 68.4309 68.8445 68.9866 69.0925 69.6264 70.1923 70.5174 70.6638 71.0179 71.4642 71.9572 72.0832 72.6328 72.8107 72.9824 73.4231 73.5133 73.7032 74.1586 74.5837 74.7290 75.1169 75.2127 75.4176 75.8223 75.9481 76.3805 76.6729 76.7310 77.0047 77.1135 77.2873 77.5392 77.8508 77.9570 78.1746 78.2218 78.4140 78.5940 78.9034 79.0173 79.0701 79.2572 79.4081 79.5526 79.7213 79.7851 79.9992 80.1158 80.3263 80.4166 80.7033 80.7948 81.0822 81.2545 81.4235 81.5562 81.5834 81.8792 82.1757 82.3533 82.3763 82.6551 82.9245 83.0764 83.1496 83.3366 83.5254 83.6618 83.8186 83.9402 84.1355 84.2240 84.2856 84.4801 84.6358 84.7395 84.9245 84.9998 85.3189 85.3544 85.5009 85.6821 85.9747 86.2342 86.2873 86.4766 86.6238 86.7838 86.8016 86.9847 87.0618 87.4061 87.4962 87.6544 87.8155 87.9807 88.0376 88.2601 88.3156 88.3815 88.5536 88.8210 88.9094 88.9399 89.2073 89.3127 89.3204 89.5945 89.7074 89.8542 90.0718 90.1931 90.3446 90.4911 90.9661 91.0318 91.3190 91.3829 91.5738 91.7211 91.9748 92.0344 92.4317 92.4583 92.6583 92.8627 92.9076 93.0882 93.1814 93.4600 93.6082 93.8000 93.9657 94.1029 94.2208 94.3305 94.5401 94.6957 94.8124 94.9103 95.0482 95.2025 95.4084 95.6411 95.6811 95.7944 95.9901 96.0301 96.3157 96.5179 96.5594 96.7347 97.0500 97.3149 97.4559 97.5131 97.7207 97.7739 97.9224 98.0720 98.1768 98.5487 98.6178 98.8686 99.1197 99.2064 99.2693 99.4356 99.6425 99.7506 100.0022 100.0297 100.1323 100.4869 100.6865 100.8585 101.1360 101.4266 101.5023 101.6651 102.0569 102.1902 102.2804 102.3757 102.7366 102.9169 103.2443 103.3639 103.6816 103.7117 104.0803 104.2246 104.5425 104.5932 104.9143 105.0996 105.2775 105.4032 105.5308 105.6109 105.7940 105.9204 106.0819 106.3691 106.5972 106.9282 107.0064 107.2408 107.4533 107.5148 107.7022 107.8845 108.2875 108.4168 108.6290 108.9658 109.1732 109.3031 109.6025 109.7837 109.9518 110.2087 110.3140 110.5293 110.6739 110.7811 111.0817 111.4731 111.5203 111.6021 111.7379 112.0750 112.1331 112.3358 112.5526 112.8047 112.9921 113.1422 113.4854 113.5548 113.6204 113.8589 114.0497 114.2870 114.5455 114.6683 114.8596 115.0730 115.2025 115.3780 115.5678 115.7076 115.7637 115.9323 116.1047 116.3821 116.4991 116.6283 116.8643 117.1589 117.4538 117.6380 117.8302 117.9815 118.0317 118.1902 118.3573 118.4936 118.5702 118.7194 118.9622 119.3171 119.3552 119.5646 119.8414 119.9645 120.2603 120.8472 121.0233 121.1836 121.3690 121.5627 121.8442 121.8852 122.1875 122.4867 122.8207 123.1981 123.3075 123.3954 123.9938 124.2223 124.3645 124.7418 124.9701 125.3757 125.6357 125.8501 126.4467 126.7866 127.1301 127.1908 127.4653 127.8676 128.1017 128.6027 128.8490 129.1345 129.3295 129.5170 129.6754 129.7509 129.8326 130.1085 130.2802 130.9480 131.1919 131.2655 131.4999 131.8374 131.8948 132.0610 132.1787 132.6190 132.8157 132.9833 133.0871 133.4530 133.7793 134.3045 134.3446 134.4030 135.2355 135.5487 135.6073 135.7052 136.0432 136.3486 136.5677 136.9686 137.5837 137.9172 138.0155 138.2338 138.3179 138.5056 138.7983 139.0209 139.5985 139.7040 140.0953 140.4571 140.6198 141.5922 141.6975 141.9096 142.3527 142.5664 142.7589 143.0270 143.4482 143.6635 143.7740 143.9899 144.1929 144.5445 144.8637 144.9462 145.2731 145.4581 145.4687 145.7557 146.2066 146.3294 146.4666 146.7812 147.0545 147.2777 147.6657 147.9986 148.2367 148.3667 148.6156 148.7728 148.9890 149.2182 149.5877 149.9501 150.2021 150.4641 150.8891 151.1945 151.4538 151.7451 152.0998 152.2174 152.5898 152.7093 152.7730 153.3416 153.5856 153.8993 154.2680 154.4849 155.1352 155.2041 155.5856 155.6865 156.2358 156.4847 156.6123 157.3217 157.5146 157.6925 158.0747 158.4270 158.8070 158.8835 159.4635 159.7345 159.9000 160.2146 160.2679 161.0410 161.9169 162.1247 162.3757 162.9562 164.3760 165.4620 166.1118 166.4532 167.5230 168.9227 169.5729 170.2500 170.4001 171.5537 173.1783 173.9876 175.0305 175.5396 177.4013 177.5641 179.2804 179.4831 180.1689 180.9963 181.5929 182.5267 185.6910 186.5413 187.8672 188.7206 189.3451 189.4507 191.6112 192.2568 194.0631 195.3528 196.4238 198.4999 202.2048 207.6498 208.9835 621.3408 626.3685 630.6963 632.1201 633.4424 635.6000 636.0350 636.4960 637.5789 638.7285 641.5218 645.7821 646.8280 647.7674 649.6268 649.9917 658.1330 891.0079 895.3698 901.1371 1196.7518 1201.3879 1202.2148 -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 39 O O O N N N C C C 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 -0.491372 -0.266960 -0.459786 -0.396848 -0.087996 -0.323383 0.413431 0.046952 0.201852 -0.344402 -0.314163 -0.315918 0.092276 0.173795 -0.075488 0.161252 -0.010015 0.013263 0.458112 -0.264526 -0.138889 -0.093506 -0.140530 0.046985 0.119629 0.107576 0.111182 0.085068 0.096650 0.096918 0.105992 0.097993 0.078801 0.190768 0.137592 0.140542 0.156594 0.162704 0.164107 0.263745 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 O O O N N N C C C 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 8.4914 8.2670 8.4598 7.3968 7.0880 7.3234 5.5866 5.9530 5.7981 6.3444 6.3142 6.3159 5.9077 5.8262 6.0755 5.8387 6.0100 5.9867 5.5419 6.2645 6.1389 6.0935 6.1405 0.9530 0.8804 0.8924 0.8888 0.9149 0.9034 0.9031 0.8940 0.9020 0.9212 0.8092 0.8624 0.8595 0.8434 0.8373 0.8359 0.7363 8.0000 8.0000 8.0000 7.0000 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 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 -0.4914 -0.2670 -0.4598 -0.3968 -0.0880 -0.3234 0.4134 0.0470 0.2019 -0.3444 -0.3142 -0.3159 0.0923 0.1738 -0.0755 0.1613 -0.0100 0.0133 0.4581 -0.2645 -0.1389 -0.0935 -0.1405 0.0470 0.1196 0.1076 0.1112 0.0851 0.0966 0.0969 0.1060 0.0980 0.0788 0.1908 0.1376 0.1405 0.1566 0.1627 0.1641 0.2637 2.0323 2.1999 2.0398 3.0915 3.2172 3.1470 3.5404 3.8162 4.2804 3.9867 3.9460 3.9370 4.3699 3.7943 3.6804 3.8886 3.8081 3.9483 4.2063 4.0495 3.8676 3.9058 3.9042 1.0333 0.9987 1.0017 1.0064 1.0134 1.0042 0.9996 1.0059 1.0076 1.0150 1.0030 1.0276 1.0227 1.0032 0.9872 0.9889 0.9852 2.0323 2.1999 2.0398 3.0915 3.2172 3.1470 3.5404 3.8162 4.2804 3.9867 3.9460 3.9370 4.3699 3.7943 3.6804 3.8886 3.8081 3.9483 4.2063 4.0495 3.8676 3.9058 3.9042 1.0333 0.9987 1.0017 1.0064 1.0134 1.0042 0.9996 1.0059 1.0076 1.0150 1.0030 1.0276 1.0227 1.0032 0.9872 0.9889 0.9852 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 2.0132 1.2508 0.9168 1.9572 0.8488 2.0814 1.2085 1.1157 0.9380 1.6188 1.2868 0.9260 0.8929 0.9143 0.9273 0.9226 1.0056 0.9764 0.9914 0.9874 0.9899 0.9988 0.9956 0.9952 0.9938 0.9899 0.9529 1.1913 1.5483 0.9640 1.2405 1.2516 1.2712 1.1974 0.9463 1.5900 0.9801 1.5728 0.9665 1.2651 0.9788 0.9810 0 8 1 18 1 39 2 18 3 6 3 12 4 8 4 12 4 33 5 13 5 15 6 7 6 8 6 9 7 10 7 11 7 23 9 24 9 25 9 26 10 27 10 28 10 29 11 30 11 31 11 32 12 13 13 14 14 17 14 18 15 16 15 19 16 17 16 20 17 34 19 21 19 35 20 22 20 36 21 22 21 37 22 38 -0.020482802 -1048.168651331690 16.10614 -18.25588 -2.14974 2.48167 -3.11447 -0.63280 11.89668 -11.84758 0.04910 2.24148 5.69738