Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 S O O O O O O N N N N 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 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 328.2165999999998 AuxInfo=1/0/N:22,23,15,16,12,13,20,21,19,17,18,14,11,8,9,10,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:41nSO1O1O1O1O1O1NNNNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s4s6;s5s7;s1;s8;s8;s8;s12;s13;s9s14;s10s14;s1;s17s19;s18s19;s15;s16;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;s22;s22;s23;s23;s23;s11;s11;/rC:-3.7471,-.0022,-.5166;-4.1483,1.3093,-.9947;-4.0699,-1.1952,-1.2801;.3736,-3.3704,-.3706;1.649,2.6959,-.7346;1.3348,-2.5012,1.3286;.122,3.4398,.5579;2.1791,.0612,.2428;.6547,-2.4297,.3337;.6665,2.5486,-.0498;-4.4201,-.192,.9627;3.068,-.8329,-.4977;2.8272,.901,1.2445;.8306,.0496,.1014;2.6609,-1.1226,-1.9365;3.4911,.0874,2.3511;.0696,-1.1375,.0072;.0503,1.2284,.0079;-1.9863,.0244,-.3011;-1.2871,-1.1669,-.2443;-1.3204,1.2273,-.1465;2.5126,.1112,-2.8111;4.1733,1.0061,3.3526;3.262,-1.7688,.0335;4.028,-.3117,-.5295;3.5702,1.5433,.763;2.09,1.5475,1.7212;3.4541,-1.7595,-2.3348;1.7537,-1.7263,-2.003;2.7354,-.5199,2.8538;4.2271,-.6013,1.931;-1.7976,-2.1182,-.3217;-1.854,2.1665,-.2107;3.3749,.7736,-2.7172;2.4317,-.1783,-3.8591;1.6185,.6859,-2.5709;3.4614,1.6917,3.8157;4.6453,.4326,4.1502;4.9498,1.6073,2.8762;-4.2413,.5783,1.6;-4.218,-1.0883,1.3956; 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 1327 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 976 ENuc 2335.2698564141 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 4.251e-06 Time for diagonalization 0.414 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.225 sec Total time needed 0.644 sec 16 8 8 8 8 8 8 7 7 7 7 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 1 328.2165999999998 AuxInfo=1/0/N:22,23,15,16,12,13,20,21,19,17,18,14,11,8,9,10,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:41nSO1O1O1O1O1O1NNNNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s4s6;s5s7;s1;s8;s8;s8;s12;s13;s9s14;s10s14;s1;s17s19;s18s19;s15;s16;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;s22;s22;s23;s23;s23;s11;s11;/rC:-3.7472,-.0022,-.5166;-4.1483,1.3093,-.9947;-4.0699,-1.1952,-1.2801;.3736,-3.3704,-.3706;1.649,2.6959,-.7346;1.3348,-2.5012,1.3286;.122,3.4398,.5579;2.1791,.0612,.2428;.6547,-2.4297,.3337;.6665,2.5486,-.0498;-4.4201,-.192,.9626;3.068,-.8329,-.4977;2.8272,.901,1.2445;.8306,.0496,.1014;2.6609,-1.1226,-1.9365;3.4911,.0874,2.3511;.0696,-1.1375,.0072;.0503,1.2284,.0079;-1.9863,.0244,-.3011;-1.2871,-1.1669,-.2443;-1.3204,1.2273,-.1465;2.5126,.1112,-2.8111;4.1733,1.0061,3.3526;3.262,-1.7688,.0335;4.028,-.3117,-.5295;3.5702,1.5433,.763;2.09,1.5475,1.7212;3.4541,-1.7595,-2.3348;1.7537,-1.7263,-2.003;2.7354,-.5199,2.8538;4.2271,-.6013,1.931;-1.7976,-2.1182,-.3217;-1.854,2.1665,-.2107;3.3749,.7736,-2.7172;2.4317,-.1783,-3.8591;1.6185,.6859,-2.5709;3.4614,1.6917,3.8157;4.6453,.4326,4.1502;4.9498,1.6073,2.8762;-4.2413,.5783,1.6;-4.218,-1.0883,1.3956; 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" 328.2165999999998 AuxInfo=1/0/N:22,23,15,16,12,13,20,21,19,17,18,14,11,8,9,10,4,6,5,7,2,3,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(15,16)(17,18,19,20)(21,22)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,17.1,18.1,19.1,20.1,21.1,22.1/rA:41nSO1O1O1O1O1O1NNNNCCC3CCC3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:s1;s1;;;;;;s4s6;s5s7;s1;s8;s8;s8;s12;s13;s9s14;s10s14;s1;s17s19;s18s19;s15;s16;s12;s12;s13;s13;s15;s15;s16;s16;s20;s21;s22;s22;s22;s23;s23;s23;s11;s11;/rC:-3.7471,-.0022,-.5166;-4.1483,1.3093,-.9947;-4.0699,-1.1952,-1.2801;.3736,-3.3704,-.3706;1.649,2.6959,-.7346;1.3348,-2.5012,1.3286;.122,3.4398,.5579;2.1791,.0612,.2428;.6547,-2.4297,.3337;.6665,2.5486,-.0498;-4.4201,-.192,.9627;3.068,-.8329,-.4977;2.8272,.901,1.2445;.8306,.0496,.1014;2.6609,-1.1226,-1.9365;3.4911,.0874,2.3511;.0696,-1.1375,.0072;.0503,1.2284,.0079;-1.9863,.0244,-.3011;-1.2871,-1.1669,-.2443;-1.3204,1.2273,-.1465;2.5126,.1112,-2.8111;4.1733,1.0061,3.3526;3.262,-1.7688,.0335;4.028,-.3117,-.5295;3.5702,1.5433,.763;2.09,1.5475,1.7212;3.4541,-1.7595,-2.3348;1.7537,-1.7263,-2.003;2.7354,-.5199,2.8538;4.2271,-.6013,1.931;-1.7976,-2.1182,-.3217;-1.854,2.1665,-.2107;3.3749,.7736,-2.7172;2.4317,-.1783,-3.8591;1.6185,.6859,-2.5709;3.4614,1.6917,3.8157;4.6453,.4326,4.1502;4.9498,1.6073,2.8762;-4.2413,.5783,1.6;-4.218,-1.0883,1.3956; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2377 GEPOL Volume 2121.6001 GEPOL Surface-area 1185.0676 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1536.59568898 2335.26985641 -3871.86554540 -6744.22056601 2872.35502061 -0.05223211 -3067.71544717 1531.11975819 2.00357642 90.999871234404 90.999871234404 181.999742468807 -123.982105765685 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.5445 -524.8596 -524.8453 -524.8301 -524.8160 -523.6959 -523.6862 -399.7342 -399.7311 -393.4147 -393.3638 -282.5251 -281.9259 -281.9121 -281.2441 -281.2240 -281.2061 -280.4830 -280.4698 -279.4892 -279.3542 -279.0822 -279.0554 -224.1733 -168.5014 -168.4716 -168.4520 -37.8309 -37.8184 -34.1048 -32.8583 -32.8354 -31.0626 -29.9209 -28.3137 -28.0513 -26.5308 -25.6282 -24.7633 -24.2853 -23.1947 -22.8138 -22.1708 -21.9954 -20.8149 -19.8504 -19.7973 -19.3009 -19.1407 -18.8759 -18.6629 -18.2601 -17.8774 -17.8096 -17.7167 -17.4102 -17.2354 -17.0313 -16.6175 -16.5805 -16.3369 -15.5617 -15.3772 -15.2149 -14.8867 -14.4228 -14.2698 -14.0443 -13.8112 -13.3298 -13.0491 -12.8590 -12.5738 -12.3371 -12.2455 -12.2376 -12.1499 -12.0609 -12.0484 -11.8522 -11.7991 -11.7344 -11.6963 -11.6035 -11.5286 -11.4341 -11.3201 -11.2865 -10.5764 -10.3976 -8.4247 -0.7780 -0.5453 0.7022 1.2939 3.0916 3.3063 3.5894 3.7935 4.0917 4.1726 4.2620 4.4073 4.5792 4.6789 4.9081 5.0329 5.1957 5.2713 5.4273 5.4461 5.6542 5.7233 5.8169 5.9654 6.1038 6.2348 6.2809 6.6503 6.6606 6.8360 6.9701 7.1916 7.3553 7.4903 7.5720 7.8002 7.8599 7.9883 8.1161 8.3501 8.5036 8.5474 8.7397 8.8094 8.9334 9.0419 9.2662 9.4352 9.4977 9.5896 9.6809 9.9324 10.2216 10.2483 10.4155 10.6041 10.7583 10.9316 11.0074 11.0523 11.1416 11.3651 11.5015 11.6553 11.7405 11.7994 11.9450 12.1433 12.2560 12.3072 12.5048 12.5948 12.7278 12.9610 12.9989 13.1443 13.3674 13.5165 13.6351 13.6550 13.8055 13.8671 14.0679 14.1101 14.1400 14.1786 14.3768 14.4735 14.5589 14.6019 14.8083 14.8549 15.0531 15.1004 15.1249 15.2432 15.3712 15.4299 15.5632 15.6767 15.7687 15.9314 15.9609 16.0557 16.1445 16.3356 16.4058 16.5289 16.6847 16.8090 17.0098 17.0856 17.2183 17.2364 17.3919 17.5776 17.6475 17.7722 18.0942 18.1767 18.4726 18.5174 18.6166 18.7310 18.8858 19.0742 19.2118 19.3287 19.4156 19.6063 19.7173 20.1238 20.2112 20.4713 20.5322 20.6621 20.9183 21.1135 21.3363 21.5001 21.6187 21.8689 22.0055 22.2574 22.4232 22.5028 22.6137 22.7766 22.8394 23.0927 23.4234 23.5248 23.7934 23.8898 24.0691 24.2509 24.5024 24.7183 24.9858 25.0101 25.0572 25.2795 25.3943 25.6597 26.0319 26.2027 26.3509 26.5000 26.6576 26.8719 27.0261 27.2751 27.4842 27.6786 27.7378 27.9529 28.1144 28.2268 28.3609 28.6063 28.7766 29.0224 29.3472 29.3753 29.5104 29.6669 29.7535 29.8391 30.0469 30.3791 30.5852 30.7759 30.8996 31.0421 31.3477 31.3845 31.5761 31.7655 31.8206 32.3278 32.3983 32.7507 32.9461 33.0808 33.3084 33.4049 33.7552 33.7774 33.8945 34.1403 34.2769 34.4324 34.5571 34.6019 34.8478 35.0030 35.1330 35.3878 35.5668 35.7484 36.0696 36.1730 36.2543 36.4263 36.4634 36.8028 36.8937 37.0600 37.2680 37.4254 37.4968 37.9124 38.1376 38.1516 38.3282 38.5666 38.7622 38.9150 39.1142 39.3412 39.4329 39.6241 39.9316 40.0845 40.3909 40.5066 40.7631 41.0768 41.2389 41.2911 41.3402 41.5199 41.6372 41.7345 41.8110 42.0944 42.1423 42.1783 42.3207 42.4311 42.7335 42.8196 42.9415 43.0736 43.2491 43.2965 43.4210 43.4538 43.7849 43.9073 44.1450 44.3394 44.3807 44.5646 44.7557 44.8402 45.0293 45.2174 45.3779 45.5669 45.6264 45.8315 45.9762 46.2358 46.2531 46.5570 46.6266 46.7444 47.0458 47.0940 47.1953 47.4192 47.6939 47.9119 48.2956 48.3724 48.6717 48.8983 49.0445 49.1881 49.2208 49.5269 49.7636 49.8395 50.2067 50.4858 50.7685 51.0427 51.2669 51.6397 51.7166 52.1419 52.4317 52.7268 52.9511 53.2350 53.5024 53.6883 54.0317 54.1066 54.7488 55.1455 55.2649 55.6103 56.0552 56.4256 56.7580 56.9336 57.2877 57.3141 57.5051 57.8297 57.9980 58.1426 58.3172 58.6071 58.7313 58.8082 59.0381 59.1092 59.4523 59.6080 59.9424 60.0239 60.3795 60.6110 60.6948 60.8172 61.0038 61.3150 61.6074 61.8156 62.1227 62.5811 62.8621 63.1087 63.4098 63.5438 63.8440 64.1033 64.3310 64.6251 64.9868 65.2262 65.3691 65.6207 66.0070 66.2291 66.4644 66.7855 67.0895 67.2393 67.4666 67.6141 68.0288 68.1574 68.2823 69.1834 69.3690 69.5585 69.8939 69.9387 70.1132 70.6761 70.7531 71.0224 71.1945 71.5766 71.7857 71.9407 72.2096 72.6699 72.8144 73.1364 73.2421 73.6919 73.7469 73.7875 74.1176 74.3174 74.5175 74.7465 74.9154 75.1613 75.3992 75.5640 75.7396 76.0419 76.3774 76.6548 76.9637 77.2352 77.4197 77.5246 77.6936 77.9992 78.3014 78.4944 78.7810 78.8331 79.0531 79.2038 79.4180 79.6842 79.9480 80.0740 80.4532 80.6928 80.8650 81.1597 81.4119 81.4748 81.7015 81.7814 81.9643 82.0890 82.3334 82.5156 82.7375 82.8900 82.9713 83.2912 83.4726 83.6614 83.7648 83.9883 84.0302 84.3752 84.4955 84.8676 85.0382 85.3162 85.3755 85.5962 85.7289 85.8068 85.9879 86.0867 86.3061 86.5015 86.6484 86.7474 86.9341 87.0670 87.1606 87.3104 87.4966 87.6650 87.7210 87.9795 88.2166 88.3435 88.4248 88.5452 88.6727 88.9207 89.0374 89.1610 89.4532 89.5370 89.6426 89.7399 89.8321 89.9971 90.1139 90.3110 90.6170 90.7573 90.8521 91.0266 91.1953 91.4257 91.6251 91.7950 91.8958 92.1577 92.1697 92.4116 92.4618 92.6331 92.9054 92.9846 93.2194 93.4110 93.4985 93.6964 94.0547 94.3353 94.4191 94.7741 94.9423 95.1488 95.5716 95.7915 96.0724 96.2428 96.5638 96.6209 96.8606 97.2419 97.4635 97.6176 97.6836 97.9611 98.2950 98.4945 98.6848 99.0900 99.1830 99.2346 99.3933 99.8188 99.8739 100.0521 100.1328 100.4303 100.9875 101.0438 101.1983 101.7227 101.7944 102.1466 102.2640 102.5448 102.6872 102.9494 103.0133 103.2301 103.4861 103.6646 103.8736 103.9546 104.1510 104.3656 104.4440 104.7844 105.0308 105.1728 105.5648 105.7840 105.8965 106.0114 106.0851 106.5324 106.6790 107.0372 107.5562 107.8608 107.9277 108.0840 108.3886 108.5892 108.6856 109.0502 109.2546 109.4121 109.5325 109.8899 110.1317 110.3473 110.4141 110.7082 110.9122 110.9390 111.1033 111.2172 111.6361 111.8943 111.9987 112.2638 112.2952 112.3972 112.6765 112.7559 112.9679 113.3601 113.4972 113.5954 113.6402 113.7943 114.0918 114.4285 114.6760 114.8798 115.0723 115.1608 115.2850 115.5144 115.5391 115.7598 115.9423 116.0025 116.1485 116.3210 116.4550 116.6458 116.9830 117.1044 117.1935 117.5325 117.7297 117.9478 118.0643 118.4791 118.6228 118.7729 118.9360 119.1782 119.4469 119.5251 119.7403 119.9075 119.9813 120.3498 120.5766 120.9081 121.0205 121.5166 121.5307 121.6607 121.8667 122.1272 122.5135 122.9012 123.0494 123.4049 123.5522 123.8883 124.1644 124.2806 124.5184 124.7850 125.0930 125.1504 125.7317 125.8244 126.6725 126.7335 127.0459 127.1845 127.4250 127.4880 128.0451 128.2003 128.3036 128.4806 128.7860 129.0826 129.6193 129.6912 130.1070 130.4264 130.8300 131.0782 131.3102 131.5852 131.7122 131.9396 132.1545 132.4567 132.5903 132.9910 133.3058 133.4370 133.7377 134.2306 134.2801 134.5933 134.6947 134.7654 135.0559 135.1702 135.4374 135.7665 136.0977 136.1732 136.5444 136.7351 136.9612 137.0650 137.8063 137.8581 138.3513 138.4582 138.6570 139.0854 139.4019 139.5902 140.0734 140.4754 140.6136 140.8845 141.0284 141.2641 141.7438 141.9542 142.0665 142.1399 142.2911 142.3472 142.5567 142.6596 142.7448 142.9105 143.2093 143.2948 143.5625 143.7342 143.9438 144.1734 144.4495 144.6110 145.0497 145.4237 145.6600 145.7773 146.0222 146.1251 146.4069 146.6132 146.6641 147.3988 147.4813 147.6991 148.1471 148.4519 148.6098 148.8054 148.8634 149.1002 149.3230 149.4452 149.7732 149.8462 149.9568 150.1174 150.1994 150.3386 150.9934 151.0514 151.6899 151.9071 152.2926 152.4313 152.8240 152.9494 153.0705 153.2247 153.3161 153.4057 153.4579 153.8299 153.9926 154.0300 154.6995 154.7774 154.9729 155.3056 155.5326 155.7327 155.9931 156.2648 156.3647 156.6027 156.8449 157.2104 157.4140 157.6770 158.2036 158.4987 158.6074 158.7212 158.9432 159.3007 159.4510 159.9077 159.9521 160.4137 160.5390 161.2853 161.7568 161.8878 163.0683 164.9920 165.4112 165.8495 166.9646 167.1870 167.4345 169.6219 171.4034 173.7988 174.0208 174.1450 174.5906 175.3510 175.9696 176.2386 176.4780 176.6411 177.1064 177.4818 177.8709 178.1332 178.3212 178.4736 178.6364 179.2010 180.1658 180.3767 184.4589 185.2819 185.4479 185.7814 186.3058 187.2590 188.9517 190.0435 190.1390 190.5217 190.5856 190.8735 190.9045 192.1393 192.1451 196.5778 196.8145 197.0332 201.4960 201.7183 202.6910 202.9653 204.9073 205.5317 205.6551 205.8969 206.3028 213.1128 216.1234 259.3206 262.3014 275.3715 615.4691 620.7210 630.1864 631.7496 633.3609 636.4598 640.2682 640.6127 642.6258 643.6997 646.2791 647.2442 649.9950 887.1282 891.1949 891.7190 908.7480 1190.9909 1196.3548 1201.6284 1201.9951 1203.4676 1203.9131 -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 S O O O O O O N N N N 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 0.884983 -0.531911 -0.531283 -0.370800 -0.360552 -0.367008 -0.376146 -0.026091 0.558838 0.548180 -0.246191 -0.121984 -0.049829 -0.010818 -0.096819 -0.084987 -0.095875 -0.019521 -0.059166 -0.019434 -0.004355 -0.277055 -0.283596 0.116430 0.105331 0.101033 0.106590 0.083235 0.078870 0.064818 0.074399 0.147734 0.147860 0.086801 0.101619 0.080536 0.084545 0.093351 0.082739 0.192553 0.192976 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 S O O O O O O N N N N 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 15.1150 8.5319 8.5313 8.3708 8.3606 8.3670 8.3761 7.0261 6.4412 6.4518 7.2462 6.1220 6.0498 6.0108 6.0968 6.0850 6.0959 6.0195 6.0592 6.0194 6.0044 6.2771 6.2836 0.8836 0.8947 0.8990 0.8934 0.9168 0.9211 0.9352 0.9256 0.8523 0.8521 0.9132 0.8984 0.9195 0.9155 0.9066 0.9173 0.8074 0.8070 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 0.8850 -0.5319 -0.5313 -0.3708 -0.3606 -0.3670 -0.3761 -0.0261 0.5588 0.5482 -0.2462 -0.1220 -0.0498 -0.0108 -0.0968 -0.0850 -0.0959 -0.0195 -0.0592 -0.0194 -0.0044 -0.2771 -0.2836 0.1164 0.1053 0.1010 0.1066 0.0832 0.0789 0.0648 0.0744 0.1477 0.1479 0.0868 0.1016 0.0805 0.0845 0.0934 0.0827 0.1926 0.1930 5.8564 1.9553 1.9519 1.8659 1.8756 1.8683 1.8621 3.0432 4.0905 4.1031 3.0967 3.8918 3.8407 4.2751 3.8711 3.8532 3.9810 3.9266 3.9272 4.0855 4.0607 3.9233 3.9559 0.9951 0.9933 0.9992 0.9925 1.0128 1.0141 1.0201 1.0091 1.0316 1.0361 1.0018 1.0060 1.0043 1.0003 1.0032 1.0018 1.0098 1.0093 5.8564 1.9553 1.9519 1.8659 1.8756 1.8683 1.8621 3.0432 4.0905 4.1031 3.0967 3.8918 3.8407 4.2751 3.8711 3.8532 3.9810 3.9266 3.9272 4.0855 4.0607 3.9233 3.9559 0.9951 0.9933 0.9992 0.9925 1.0128 1.0141 1.0201 1.0091 1.0316 1.0361 1.0018 1.0060 1.0043 1.0003 1.0032 1.0018 1.0098 1.0093 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 1.8352 1.8348 1.1313 0.9175 0.2039 1.5464 0.2051 1.5551 1.5372 1.5357 0.8861 0.8587 1.2801 0.9218 0.9267 0.9486 0.9481 0.9381 0.9953 0.9810 0.9293 0.9904 0.9934 1.3502 1.3720 0.9207 0.9995 1.0041 0.9310 1.0043 0.9999 1.4792 1.4780 1.4538 1.4366 0.8832 0.8829 0.9950 0.9961 0.9866 0.9961 0.9979 0.9953 0 1 0 2 0 10 0 18 3 5 3 8 4 6 4 9 5 8 6 9 7 11 7 12 7 13 8 16 9 17 10 39 10 40 11 14 11 23 11 24 12 15 12 25 12 26 13 16 13 17 14 21 14 27 14 28 15 22 15 29 15 30 16 19 17 20 18 19 18 20 19 31 20 32 21 33 21 34 21 35 22 36 22 37 22 38 -0.024620980 -1536.620309963494 31.15164 -29.48322 1.66842 0.34818 -0.70498 -0.35680 6.15759 -3.93490 2.22269 2.80202 7.12216