Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 40 41 42 43 44 45 O O O C C 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 H H H H H H H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.133,-.8862,-.2904;-.3874,-2.7845,.7747;3.8934,.5423,-2.4375;-2.2306,.2182,1.4116;-2.5499,.1479,-.0529;-2.0164,-1.0818,.6519;-1.0591,1.0604,1.8537;-3.3547,.207,2.4191;-3.9375,.1291,-.5614;-.6901,-1.674,.3962;-4.4551,.9445,-1.4862;1.4589,-1.3304,-.6005;-5.8854,.8076,-1.9159;-3.7109,2.0525,-2.1663;1.8934,-.7367,-1.9331;2.4451,-.7969,.4096;3.4105,-.0763,-.1799;3.176,-.0055,-1.6243;2.3091,-1.0983,1.8534;4.5771,.5924,.4832;4.163,1.7404,1.2814;3.8044,2.6692,1.9548;-1.8307,.6596,-.6822;-2.748,-1.8483,.8849;-.5823,.636,2.7398;-1.4119,2.0582,2.1212;-.2983,1.1837,1.086;-2.9891,-.1204,3.3941;-4.172,-.4543,2.1353;-3.7659,1.211,2.5413;-4.5908,-.6268,-.1343;1.4916,-2.4214,-.6162;1.1564,-.0323,-2.3242;2.0577,-1.4944,-2.6996;-6.3955,-.0062,-1.4007;-6.4411,1.7295,-1.7256;-5.9554,.6236,-2.9911;-2.6752,2.1513,-1.8484;-3.7153,1.9127,-3.2501;-4.2043,3.0099,-1.9806;3.1813,-.785,2.4237;2.1573,-2.1668,2.0116;1.4388,-.588,2.274;5.1058,-.118,1.1242;5.2958,.9163,-.273;3.5058,3.504,2.5483; 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 1342 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 162 Dim 1018 ENuc 1786.7175111613 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 1.432e-05 Time for diagonalization 0.449 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.250 sec Total time needed 0.706 sec 8 8 8 6 6 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 1 1 1 1 1 1 1 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.133,-.8862,-.2904;-.3874,-2.7845,.7747;3.8934,.5423,-2.4375;-2.2306,.2182,1.4116;-2.5499,.1479,-.0529;-2.0164,-1.0818,.6519;-1.0591,1.0604,1.8537;-3.3547,.207,2.4191;-3.9375,.1291,-.5614;-.6901,-1.674,.3962;-4.4551,.9445,-1.4862;1.4589,-1.3304,-.6005;-5.8854,.8076,-1.9158;-3.7109,2.0525,-2.1663;1.8934,-.7367,-1.9331;2.4451,-.7969,.4096;3.4105,-.0763,-.1799;3.176,-.0055,-1.6243;2.3091,-1.0983,1.8534;4.5771,.5924,.4832;4.163,1.7404,1.2814;3.8044,2.6692,1.9548;-1.8307,.6596,-.6822;-2.748,-1.8483,.8849;-.5823,.636,2.7398;-1.4119,2.0582,2.1212;-.2983,1.1837,1.086;-2.9891,-.1204,3.3941;-4.172,-.4543,2.1353;-3.7659,1.211,2.5413;-4.5908,-.6268,-.1343;1.4916,-2.4214,-.6162;1.1564,-.0323,-2.3242;2.0577,-1.4944,-2.6996;-6.3955,-.0062,-1.4007;-6.4411,1.7295,-1.7256;-5.9554,.6236,-2.9911;-2.6752,2.1513,-1.8484;-3.7153,1.9127,-3.2501;-4.2043,3.0099,-1.9806;3.1813,-.785,2.4237;2.1573,-2.1668,2.0116;1.4388,-.588,2.274;5.1058,-.118,1.1242;5.2958,.9163,-.273;3.5058,3.504,2.5483; 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" 276.20149999999984 AuxInfo=1/0/N:22,13,14,19,7,8,21,20,9,15,11,16,17,5,18,12,6,10,4,3,2,1/E:(2,3)(5,6)/CRV:1.2,7.2,9.3,11.3,12.3,13.3,15.3,18.3,20.1,21.1/rA:46nOO1O1CCCCCC3C3C3CCCCC3C3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s1;s11;s11;s12;s12;s16;s3s15s17;s16;s17;s20;s21;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s15;s15;s13;s13;s13;s14;s14;s14;s19;s19;s19;s20;s20;s22;/rC:.133,-.8862,-.2904;-.3874,-2.7845,.7747;3.8934,.5423,-2.4375;-2.2306,.2182,1.4116;-2.5499,.1479,-.0529;-2.0164,-1.0818,.6519;-1.0591,1.0604,1.8537;-3.3547,.207,2.4191;-3.9375,.1291,-.5614;-.6901,-1.674,.3962;-4.4551,.9445,-1.4862;1.4589,-1.3304,-.6005;-5.8854,.8076,-1.9159;-3.7109,2.0525,-2.1663;1.8934,-.7367,-1.9331;2.4451,-.7969,.4096;3.4105,-.0763,-.1799;3.176,-.0055,-1.6243;2.3091,-1.0983,1.8534;4.5771,.5924,.4832;4.163,1.7404,1.2814;3.8044,2.6692,1.9548;-1.8307,.6596,-.6822;-2.748,-1.8483,.8849;-.5823,.636,2.7398;-1.4119,2.0582,2.1212;-.2983,1.1837,1.086;-2.9891,-.1204,3.3941;-4.172,-.4543,2.1353;-3.7659,1.211,2.5413;-4.5908,-.6268,-.1343;1.4916,-2.4214,-.6162;1.1564,-.0323,-2.3242;2.0577,-1.4944,-2.6996;-6.3955,-.0062,-1.4007;-6.4411,1.7295,-1.7256;-5.9554,.6236,-2.9911;-2.6752,2.1513,-1.8484;-3.7153,1.9127,-3.2501;-4.2043,3.0099,-1.9806;3.1813,-.785,2.4237;2.1573,-2.1668,2.0116;1.4388,-.588,2.274;5.1058,-.118,1.1242;5.2958,.9163,-.273;3.5058,3.504,2.5483; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 2792 GEPOL Volume 2193.5498 GEPOL Surface-area 1317.4839 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -964.16182084 1786.71751116 -2750.87933200 -4857.77181376 2106.89248176 -0.03971727 -1923.92771250 959.76589166 2.00458021 80.999922115522 80.999922115522 161.999844231043 -94.698235746277 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.8544 -523.2315 -523.1271 -283.5014 -282.3099 -281.6582 -280.7116 -280.4317 -280.3167 -280.1391 -280.0108 -279.9926 -279.8914 -279.7987 -279.7336 -279.5325 -279.5227 -279.2935 -279.1577 -279.1556 -279.1460 -279.1244 -33.7569 -31.8379 -31.2004 -27.4306 -27.0558 -25.1741 -25.0966 -23.8928 -23.4386 -23.0979 -22.4778 -21.8208 -21.7446 -21.7081 -21.3966 -20.2323 -19.0176 -18.3962 -18.0487 -17.6830 -17.2940 -17.0121 -16.3390 -16.2630 -15.8908 -15.8364 -15.5024 -15.3753 -15.2379 -14.9155 -14.6585 -14.4691 -14.4327 -14.2250 -14.0525 -13.8802 -13.7541 -13.5632 -13.4107 -13.2800 -13.1033 -12.8679 -12.8425 -12.8155 -12.7399 -12.5262 -12.3477 -12.3020 -11.9213 -11.4828 -11.1381 -11.0488 -10.5620 -10.3733 -10.1812 -10.0350 -9.7945 -9.5851 -8.4131 0.5141 2.0393 2.7379 2.8801 2.9795 3.2666 3.4586 3.5715 3.7149 3.9478 4.1868 4.2648 4.4562 4.6279 4.7846 4.8663 4.9779 5.0464 5.1486 5.3951 5.4261 5.5074 5.6338 5.7703 5.8728 5.9916 6.0836 6.2280 6.2897 6.3655 6.4309 6.5582 6.6173 6.6569 6.6995 6.8888 6.9929 7.0511 7.2986 7.3532 7.4154 7.5906 7.7606 7.8346 7.8942 8.1527 8.2117 8.3109 8.4751 8.5998 8.8094 8.8813 9.1131 9.2042 9.4029 9.4828 9.5967 9.7231 9.8983 10.1815 10.2595 10.4340 10.5473 10.6048 10.7925 10.8332 11.0084 11.1315 11.1636 11.2111 11.3568 11.4685 11.7361 11.9642 12.0822 12.2014 12.3204 12.4332 12.5229 12.6409 12.7487 12.8799 12.9585 13.0584 13.1219 13.2369 13.2816 13.5006 13.5752 13.7220 13.7987 13.8509 13.8927 13.9549 14.0633 14.1569 14.2327 14.4186 14.4666 14.5136 14.7149 14.8004 14.9201 14.9981 15.0535 15.1396 15.1687 15.2754 15.3885 15.4947 15.5975 15.7220 15.8478 15.8657 15.9447 15.9741 16.0411 16.0770 16.1783 16.3962 16.4740 16.6727 16.7524 16.8952 16.9682 17.1042 17.1908 17.3200 17.3571 17.6324 17.7017 17.8901 18.0117 18.1770 18.4165 18.6196 18.6741 18.9248 18.9633 19.0416 19.2400 19.4481 19.6593 19.7376 19.8213 20.0277 20.1339 20.4124 20.4713 20.5450 20.8903 20.9516 21.0751 21.2921 21.3494 21.5918 21.7729 21.9923 22.0548 22.2348 22.5616 22.9155 23.0798 23.3165 23.5095 23.6370 23.8524 23.9510 24.1331 24.3084 24.7187 24.8731 25.0083 25.1979 25.3810 25.7269 25.8572 25.9524 26.1235 26.2797 26.5213 26.6519 26.7673 26.9428 27.1269 27.2600 27.3714 27.4535 27.7395 27.8719 27.9614 28.1229 28.1614 28.2868 28.4650 28.6391 28.7750 28.9388 28.9554 29.0591 29.2510 29.3975 29.4839 29.5648 29.7084 29.7489 29.9554 30.0288 30.0999 30.2872 30.6713 30.8708 30.9802 31.0588 31.1646 31.2937 31.3638 31.5431 31.7275 31.7889 31.9641 32.1590 32.2506 32.2776 32.4353 32.5637 32.8076 32.9159 33.0504 33.1595 33.3402 33.4519 33.5358 33.8562 34.0308 34.1487 34.3807 34.4306 34.5800 34.6687 34.8034 35.0200 35.0878 35.3482 35.4399 35.6239 35.7749 36.0133 36.2611 36.4422 36.5578 36.8672 36.9777 37.0966 37.1916 37.3356 37.5045 37.6080 37.7790 37.8655 38.0821 38.1331 38.3536 38.4764 38.6899 38.7893 38.8970 39.0675 39.1538 39.4673 39.5783 39.7078 39.8836 40.0615 40.2569 40.4171 40.5112 40.7891 40.9778 41.0802 41.3210 41.4368 41.6524 41.6867 41.9008 41.9624 42.1406 42.2718 42.4964 42.5479 42.6157 42.6490 42.8619 42.9357 43.0437 43.1665 43.2918 43.3289 43.5334 43.5694 43.6399 43.7541 43.9463 44.0967 44.1149 44.3460 44.3923 44.5402 44.5898 44.8817 44.9767 45.1959 45.3844 45.5483 45.6511 45.8013 45.8692 46.0187 46.3349 46.4708 46.6222 46.7801 46.8530 46.9043 47.2662 47.4667 47.6642 47.8394 47.9243 48.1290 48.3380 48.6103 48.8809 49.0898 49.2337 49.4854 49.5534 49.9603 50.0440 50.2837 50.4994 50.8455 51.1141 51.2651 51.5055 51.9365 52.0673 52.3443 52.5199 52.8800 53.1719 53.4506 53.5697 53.7820 54.2300 54.7022 55.0024 55.2095 55.4036 55.9861 56.3264 56.4850 56.7908 57.0372 57.1519 57.4543 57.6549 58.1143 58.3888 58.5455 58.9628 59.0635 59.4234 59.7334 60.1197 60.1630 60.6381 60.7290 60.8790 61.1898 61.6696 61.9903 62.2519 62.3873 62.4741 62.9298 63.1218 63.3150 63.5131 63.6052 63.9942 64.4775 64.7771 65.1716 65.8858 65.9778 66.1731 66.4247 66.9901 67.4327 67.5277 67.5944 68.0341 68.4701 68.9621 69.1237 69.6382 69.9525 70.1345 70.2717 70.6414 70.6955 70.8572 71.0391 71.2445 71.4274 71.8124 71.8611 72.3234 72.4477 72.6052 72.7078 72.9427 73.1824 73.2678 73.4383 73.5370 73.7670 74.0798 74.2839 74.5223 74.5485 74.7112 74.9224 75.1366 75.2481 75.5329 75.5700 75.6105 76.0778 76.3689 76.6473 76.8426 77.1231 77.2506 77.3288 77.4228 77.8231 78.0524 78.0988 78.3554 78.5465 78.5771 78.6781 78.9358 79.0489 79.2482 79.4158 79.5909 79.6763 79.8947 79.9717 80.1140 80.3455 80.3941 80.5032 80.5250 80.6133 80.9038 81.0620 81.1278 81.1754 81.4532 81.5021 81.6985 81.8028 81.8774 82.1107 82.2534 82.5736 82.6711 82.7988 82.8852 82.9846 83.0776 83.1533 83.2627 83.4180 83.5693 83.7167 83.9075 84.0430 84.1938 84.2521 84.4601 84.5826 84.7174 84.9269 85.0523 85.1146 85.1886 85.3149 85.4950 85.5986 85.7228 85.9390 86.0168 86.1530 86.2837 86.4077 86.5014 86.7312 86.7946 86.8995 87.0588 87.1145 87.3306 87.3504 87.5145 87.8187 87.8681 88.1909 88.3223 88.4389 88.7019 88.7995 88.9707 89.0931 89.1494 89.4829 89.5247 89.6835 89.9212 90.0929 90.3066 90.4568 90.6052 90.8385 90.8750 91.0246 91.1713 91.2534 91.4621 91.5709 91.7550 91.8364 91.9499 92.2015 92.5332 92.6343 92.8077 92.8928 93.1433 93.3091 93.3456 93.5498 93.6661 93.7999 93.8981 94.0535 94.2463 94.3646 94.4996 94.5364 94.6277 94.8545 94.9436 94.9667 95.0665 95.4176 95.4716 95.8230 95.9052 96.0074 96.1900 96.6071 96.6557 96.8395 97.0054 97.2423 97.3225 97.4447 97.5468 97.8446 97.9246 97.9878 98.3123 98.5789 98.7119 98.7785 98.9451 99.2053 99.3134 99.4999 99.6005 99.6803 99.9047 99.9309 100.2724 100.3892 100.5482 100.6598 100.7725 100.8583 100.9974 101.2135 101.3472 101.6241 101.6782 101.9002 102.0662 102.3395 102.4742 102.7151 102.7578 102.9008 103.1488 103.3668 103.5349 103.7186 104.0333 104.1550 104.4819 104.6242 104.7478 104.9290 104.9852 105.3293 105.5022 105.8188 106.1184 106.2151 106.4833 106.6168 106.9450 107.1804 107.3012 107.4712 107.5333 107.8294 107.9725 108.0935 108.2695 108.6261 108.7682 108.9196 109.1090 109.2146 109.3082 109.5176 109.5718 109.7006 109.8030 110.0007 110.1949 110.4377 110.6248 110.6901 110.8067 110.8293 111.0911 111.1728 111.4658 111.6518 111.6777 111.8798 112.0464 112.1840 112.4609 112.5740 112.7881 112.9380 113.0496 113.2170 113.4064 113.4536 113.6528 113.8196 113.9136 114.2199 114.2551 114.3660 114.6432 114.8023 114.9815 115.0943 115.0973 115.4233 115.4780 115.5488 115.7604 115.9460 116.0140 116.3785 116.6185 116.7346 116.9332 117.0491 117.1498 117.2145 117.3263 117.5761 117.6131 117.7089 117.9248 118.0258 118.2229 118.2667 118.3520 118.6612 119.0193 119.2374 119.3302 119.6167 119.7713 119.8638 119.9488 120.2890 120.4016 120.5661 120.6977 120.9871 121.0417 121.4168 121.6581 121.7728 122.0528 122.5082 122.5390 123.0342 123.0930 123.2790 123.3375 123.6775 123.9029 124.1233 124.3298 124.4272 124.9481 125.0681 125.4046 125.5870 125.7459 126.1120 126.3949 126.8233 127.1063 127.5061 127.7224 128.0017 128.1165 128.3665 128.4978 129.1604 129.2936 129.5121 129.7649 130.0518 130.1664 130.2748 130.3535 130.6202 130.8589 130.9090 131.1809 131.2403 131.4161 131.7958 131.9747 132.1201 132.2186 133.1417 133.3890 133.4218 133.7180 134.0158 134.0518 134.3241 134.4320 134.6108 135.0921 135.4822 135.7187 136.2536 136.9473 137.3490 137.5495 137.8182 138.1878 138.2897 138.8455 139.1847 139.6133 140.1350 140.3149 140.7721 140.9009 140.9809 141.0291 141.2935 141.4437 141.7196 141.8299 141.9688 142.1557 142.6050 142.7804 142.9784 143.1328 143.3555 143.6221 143.8112 144.0679 144.0862 144.5379 144.7121 144.8117 145.0790 145.2011 145.4119 145.4984 145.5961 145.9522 146.1268 146.3533 146.5712 146.6367 146.8355 146.8931 147.4343 147.5430 147.6430 148.1212 148.2871 148.4161 148.4953 148.8819 148.9935 149.1650 149.3122 149.5936 149.8176 149.8310 150.1962 150.2541 150.4598 150.5765 150.8539 151.0870 151.2814 151.4510 151.5422 152.0570 152.0848 152.2628 152.7503 153.0351 153.3097 153.7866 153.9223 154.5032 154.7306 155.0594 155.2596 155.4085 155.5892 156.7988 157.1816 157.3751 157.6075 157.8629 157.9996 158.0897 158.2871 158.4668 158.9949 159.1541 159.6343 159.8235 159.9879 160.2874 160.3431 160.8117 160.9125 161.2349 161.4921 162.0116 164.0853 165.3066 167.5153 169.0113 169.3933 171.2458 172.5703 172.8900 175.7063 176.6565 177.3106 177.6930 179.5739 181.9177 182.0615 185.3902 186.0465 187.2411 188.2035 188.5351 193.4246 194.3099 194.7719 195.6606 196.3312 198.4791 205.8401 208.8711 613.9733 621.8317 626.9103 630.8213 633.6054 635.3148 638.5733 639.8844 640.4207 642.7628 643.3857 643.9762 645.1171 645.3749 647.7178 648.6898 650.3761 651.4231 651.7002 1198.4715 1199.2442 1213.7452 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 40 41 42 43 44 45 O O O C C 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 H H H H H H H -0.278015 -0.495113 -0.479630 0.123253 0.067644 -0.135551 -0.305399 -0.271868 -0.304456 0.429196 -0.046087 0.209497 -0.221830 -0.254177 -0.133969 -0.015735 -0.094174 0.312552 -0.260775 -0.092961 -0.458776 0.033513 0.103050 0.091087 0.104356 0.104165 0.091219 0.098507 0.089231 0.096667 0.122810 0.113081 0.104839 0.104938 0.088745 0.093480 0.094106 0.088868 0.096706 0.096912 0.103798 0.121438 0.127770 0.135602 0.109907 0.291581 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 O O O C C 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 H H H H H H H 8.2780 8.4951 8.4796 5.8767 5.9324 6.1356 6.3054 6.2719 6.3045 5.5708 6.0461 5.7905 6.2218 6.2542 6.1340 6.0157 6.0942 5.6874 6.2608 6.0930 6.4588 5.9665 0.8970 0.9089 0.8956 0.8958 0.9088 0.9015 0.9108 0.9033 0.8772 0.8869 0.8952 0.8951 0.9113 0.9065 0.9059 0.9111 0.9033 0.9031 0.8962 0.8786 0.8722 0.8644 0.8901 0.7084 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 -0.2780 -0.4951 -0.4796 0.1233 0.0676 -0.1356 -0.3054 -0.2719 -0.3045 0.4292 -0.0461 0.2095 -0.2218 -0.2542 -0.1340 -0.0157 -0.0942 0.3126 -0.2608 -0.0930 -0.4588 0.0335 0.1030 0.0911 0.1044 0.1042 0.0912 0.0985 0.0892 0.0967 0.1228 0.1131 0.1048 0.1049 0.0887 0.0935 0.0941 0.0889 0.0967 0.0969 0.1038 0.1214 0.1278 0.1356 0.1099 0.2916 2.1178 1.9979 2.0205 3.6649 3.7322 3.8939 3.9076 3.9078 3.8506 4.1443 3.7541 3.7674 3.9219 3.9437 3.9256 3.6967 3.5233 4.0299 3.9340 3.8809 3.8225 3.5432 1.0184 1.0346 0.9949 1.0031 1.0128 1.0017 1.0057 1.0024 1.0093 1.0287 1.0260 1.0219 1.0087 0.9963 0.9960 1.0106 0.9967 0.9972 1.0031 1.0086 0.9893 0.9890 1.0207 0.9443 2.1178 1.9979 2.0205 3.6649 3.7322 3.8939 3.9076 3.9078 3.8506 4.1443 3.7541 3.7674 3.9219 3.9437 3.9256 3.6967 3.5233 4.0299 3.9340 3.8809 3.8225 3.5432 1.0184 1.0346 0.9949 1.0031 1.0128 1.0017 1.0057 1.0024 1.0093 1.0287 1.0260 1.0219 1.0087 0.9963 0.9960 1.0106 0.9967 0.9972 1.0031 1.0086 0.9893 0.9890 1.0207 0.9443 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.1915 0.8026 1.8263 1.9592 0.8644 0.8903 0.9341 0.9474 0.9230 0.9655 1.0106 1.0454 1.0048 0.9993 0.9898 0.9886 0.9903 0.9895 0.9952 1.8534 0.9769 0.9657 0.9702 0.9282 0.9852 0.9795 1.0005 0.9817 0.9803 1.0035 0.9835 0.9828 1.0196 0.9781 0.9722 1.6506 0.9403 1.0047 0.9038 1.0023 0.9865 0.9583 1.1312 -0.1333 0.9918 0.9900 2.6675 0.9399 0 9 0 11 1 9 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 22 5 9 5 23 6 24 6 25 6 26 7 27 7 28 7 29 8 10 8 30 10 12 10 13 11 14 11 15 11 31 12 34 12 35 12 36 13 37 13 38 13 39 14 17 14 32 14 33 15 16 15 18 16 17 16 19 18 40 18 41 18 42 19 20 19 21 19 43 19 44 20 21 21 45 -0.022662296 -964.184483138623 -24.68278 23.38691 -1.29588 8.01752 -7.82771 0.18981 4.95982 -3.91955 1.04027 1.67257 4.25133