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 40 41 O O O 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 H H H 1 1 1 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 4 4 4 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.0445,-1.4974,-.1604;2.5167,2.6088,.089;1.6012,-3.0234,1.4458;2.0116,.4688,1.5746;1.9163,-.8437,1.9548;-1.3255,1.0368,.033;.9778,1.007,.8044;-.3017,.4775,.8031;-2.6687,.4236,.0266;1.2449,2.1483,.0271;-1.0415,2.1589,-.7346;.235,2.7109,-.7353;1.7804,-2.411,-1.2498;-2.8199,-.9645,.0641;-3.8195,1.2129,-.0248;1.2419,-1.5612,-2.3805;3.0501,-3.1503,-1.614;-4.0799,-1.5441,.054;-5.0798,.6334,-.0377;-5.2164,-.7478,.003;1.8318,-1.8847,1.0853;2.8867,3.6788,-.7601;-.5175,-.3836,1.4232;-1.8022,2.6021,-1.3639;.4286,3.5764,-1.3548;1.0139,-3.1225,-.9365;2.9401,.7186,1.2658;-1.9437,-1.6013,.0819;-3.7315,2.2922,-.0363;1.012,-2.1945,-3.2368;.3239,-1.049,-2.0883;1.9699,-.8147,-2.7019;3.8355,-2.458,-1.9214;2.8533,-3.8251,-2.4472;3.4213,-3.7501,-.7828;1.694,-1.0269,2.9221;-4.1727,-2.6222,.0777;-5.9582,1.2647,-.0712;-6.1995,-1.1999,-.0055;2.3271,4.5899,-.5352;2.7482,3.4266,-1.8142;3.9428,3.865,-.5799; 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 1298 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 962 ENuc 1811.2081343520 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 5.482e-06 Time for diagonalization 1.141 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.863 sec Total time needed 2.021 sec 8 8 8 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 1 1 1 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.0445,-1.4974,-.1604;2.5167,2.6088,.089;1.6011,-3.0234,1.4458;2.0116,.4688,1.5746;1.9163,-.8437,1.9548;-1.3255,1.0368,.033;.9778,1.007,.8044;-.3017,.4775,.8031;-2.6687,.4236,.0266;1.2449,2.1483,.0271;-1.0415,2.1589,-.7346;.235,2.7109,-.7353;1.7804,-2.411,-1.2498;-2.8199,-.9645,.0641;-3.8195,1.2129,-.0248;1.2419,-1.5612,-2.3805;3.0501,-3.1503,-1.614;-4.0799,-1.5441,.054;-5.0798,.6334,-.0377;-5.2164,-.7478,.003;1.8318,-1.8847,1.0853;2.8867,3.6788,-.7601;-.5175,-.3836,1.4232;-1.8022,2.6021,-1.3639;.4286,3.5764,-1.3548;1.0139,-3.1225,-.9365;2.9401,.7186,1.2658;-1.9437,-1.6013,.0819;-3.7315,2.2922,-.0363;1.012,-2.1945,-3.2368;.3239,-1.049,-2.0883;1.9699,-.8147,-2.7019;3.8355,-2.458,-1.9214;2.8533,-3.8251,-2.4472;3.4213,-3.7501,-.7828;1.694,-1.0269,2.9221;-4.1727,-2.6222,.0777;-5.9582,1.2647,-.0712;-6.1995,-1.1999,-.0055;2.3271,4.5899,-.5352;2.7482,3.4266,-1.8142;3.9428,3.865,-.5799; 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" 280.19349999999986 AuxInfo=1/0/N:16,17,22,20,18,19,14,15,11,12,8,13,9,6,7,10,21,4,5,3,2,1/E:(1,2)(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,20.1/rA:42nOOO1NNC3C3C3C3C3C3C3CC3C3CCC3C3C3C3CHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;;s4;s6s7;s6;s2s7;s6;s10s11;s1;s9;s9;s13;s13;s14;s15;s18s19;s1s3s5;s2;s8;s11;s12;s13;s4;s14;s15;s16;s16;s16;s17;s17;s17;s5;s18;s19;s20;s22;s22;s22;/rC:2.0445,-1.4974,-.1604;2.5167,2.6088,.089;1.6012,-3.0234,1.4458;2.0116,.4688,1.5746;1.9163,-.8437,1.9548;-1.3255,1.0368,.033;.9778,1.007,.8044;-.3017,.4775,.8031;-2.6687,.4236,.0266;1.2449,2.1483,.0271;-1.0415,2.1589,-.7346;.235,2.7109,-.7353;1.7804,-2.411,-1.2498;-2.8199,-.9645,.0641;-3.8195,1.2129,-.0248;1.2419,-1.5612,-2.3805;3.0501,-3.1503,-1.614;-4.0799,-1.5441,.054;-5.0798,.6334,-.0377;-5.2164,-.7478,.003;1.8318,-1.8847,1.0853;2.8867,3.6788,-.7601;-.5175,-.3836,1.4232;-1.8022,2.6021,-1.3639;.4286,3.5764,-1.3548;1.0139,-3.1225,-.9365;2.9401,.7186,1.2658;-1.9437,-1.6013,.0819;-3.7315,2.2922,-.0363;1.012,-2.1945,-3.2368;.3239,-1.049,-2.0883;1.9699,-.8147,-2.7019;3.8355,-2.458,-1.9214;2.8533,-3.8251,-2.4472;3.4213,-3.7501,-.7828;1.694,-1.0269,2.9221;-4.1727,-2.6222,.0777;-5.9582,1.2647,-.0712;-6.1995,-1.1999,-.0055;2.3271,4.5899,-.5352;2.7482,3.4266,-1.8142;3.9428,3.865,-.5799; 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 2481 GEPOL Volume 2067.8710 GEPOL Surface-area 1212.3516 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -995.12956116 1811.20813435 -2806.33769551 -4952.28252952 2145.94483400 -0.03519413 -1985.90928215 990.77972099 2.00439032 79.999843111339 79.999843111339 159.999686222677 -96.154643734754 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.6009 -524.3328 -522.8674 -393.9171 -393.6560 -283.9823 -281.3694 -281.3043 -280.8623 -280.7419 -280.0334 -279.9079 -279.6751 -279.6735 -279.6659 -279.6520 -279.6512 -279.6287 -279.6173 -279.5544 -279.1880 -279.1764 -33.8652 -32.4850 -31.1611 -30.8093 -27.1293 -26.6282 -25.7817 -24.7903 -24.2882 -23.5261 -23.2263 -23.1162 -21.8933 -21.8744 -20.9106 -19.9826 -19.7845 -19.2775 -18.8950 -18.3968 -18.0700 -17.8014 -17.3585 -16.9431 -16.5394 -16.1040 -15.8014 -15.6320 -15.5887 -15.1711 -14.9527 -14.8591 -14.7202 -14.4648 -14.1379 -14.0342 -14.0045 -13.6045 -13.4720 -13.1133 -13.0931 -12.9976 -12.8413 -12.5445 -12.3014 -11.9014 -11.7500 -11.6848 -11.5884 -11.5202 -11.5002 -11.0389 -10.6124 -10.1515 -9.6461 -9.3504 -8.6446 -7.7275 1.0996 1.6609 1.8628 2.8529 3.1284 3.3276 3.5414 3.8636 4.0161 4.1204 4.3497 4.4334 4.6879 4.9691 5.0925 5.1714 5.2584 5.3440 5.4771 5.5450 5.6353 5.7581 5.8443 5.9531 6.0037 6.1971 6.3322 6.5459 6.6196 6.7971 6.8542 6.9482 7.0847 7.1045 7.3885 7.6374 7.6875 7.8903 7.9435 8.0059 8.1607 8.2830 8.4274 8.5840 8.6413 8.7711 8.9114 9.0199 9.1272 9.2682 9.4149 9.6214 9.7549 9.9201 10.1583 10.2188 10.2802 10.4317 10.6277 10.6657 10.7854 10.8481 11.0882 11.2342 11.2564 11.4011 11.5704 11.7267 11.8465 11.9371 12.0918 12.1098 12.2043 12.2928 12.3455 12.4587 12.6212 12.8312 12.9277 13.0548 13.2730 13.3402 13.4965 13.5540 13.6443 13.7279 13.9293 13.9561 14.0451 14.0937 14.2091 14.2840 14.3232 14.4079 14.5402 14.8094 14.8879 14.9159 14.9903 15.0614 15.1839 15.2844 15.3938 15.5219 15.7133 15.7851 15.9164 16.0058 16.0486 16.1397 16.2391 16.4716 16.7191 16.8474 17.1320 17.1957 17.4296 17.5663 17.7349 17.7968 17.8440 18.1004 18.2152 18.4471 18.6790 18.8125 18.9579 19.1283 19.3408 19.4935 19.5648 19.7913 20.0724 20.1627 20.2066 20.3164 20.4623 20.5808 20.8369 20.9458 21.0812 21.1072 21.3706 21.4095 21.7169 21.8016 21.9697 22.0818 22.1141 22.4127 22.5277 22.7320 22.8439 22.9140 23.1051 23.3443 23.4213 23.5640 23.8645 24.0320 24.3351 24.5483 24.6998 24.8888 25.1263 25.1963 25.3426 25.4450 25.7138 25.7419 26.1073 26.2313 26.2422 26.4999 26.6791 26.7972 26.8270 26.9719 27.2972 27.4062 27.5169 27.5531 27.7183 27.9489 28.1107 28.2617 28.5026 28.6181 28.7963 28.8686 28.9475 29.0764 29.3101 29.3317 29.4677 29.5526 29.6413 29.8463 30.1722 30.3379 30.6395 30.7868 30.8889 31.1144 31.1702 31.3406 31.6064 31.8327 31.8676 32.2177 32.3333 32.5050 32.6035 32.7434 32.9517 33.0794 33.2679 33.5674 33.6373 33.8139 33.9251 34.0365 34.3949 34.4537 34.6549 34.7304 34.8519 35.2776 35.4226 35.5554 35.6535 35.9133 36.1217 36.2177 36.2918 36.3953 36.8082 36.9452 37.1369 37.1937 37.5517 37.7990 37.8457 37.9422 38.1709 38.3795 38.6019 38.6611 38.7481 38.8615 39.1485 39.2153 39.2636 39.5190 39.6017 39.7291 39.8326 40.1173 40.3809 40.4125 40.6222 40.8479 40.9651 41.0918 41.3137 41.4342 41.5060 41.6968 41.8939 41.9835 42.0911 42.2777 42.3771 42.5258 42.7275 42.7642 42.8191 43.2365 43.3690 43.5684 43.5905 43.7464 44.0170 44.0748 44.3353 44.5283 44.7487 44.9041 44.9699 45.0650 45.2980 45.4570 45.5237 45.5836 45.7471 46.0164 46.0420 46.3372 46.3980 46.7201 46.7627 46.9265 47.2970 47.3157 47.3707 47.6183 47.7765 47.9679 48.2514 48.7445 48.8640 48.9641 49.1625 49.7332 49.8200 49.9286 50.1815 50.4208 50.6704 50.8962 51.1176 51.5168 51.8201 52.0783 52.0900 52.3988 52.6384 52.8838 53.5176 53.8109 54.0064 54.2497 54.6783 54.8447 55.3877 55.5322 55.8201 56.0230 56.5556 56.8312 56.9310 57.1989 57.3451 57.6294 57.9157 58.0548 58.1602 58.4926 58.6036 58.9188 59.0618 59.7111 59.7712 59.9420 60.3023 60.7342 60.8490 61.1438 61.2141 61.6022 61.8375 61.9344 62.3788 62.7733 62.9447 63.4058 63.6827 63.9082 63.9396 64.0916 64.4924 64.6941 65.1252 65.4173 65.6046 65.6911 65.9836 66.3880 66.7592 67.2834 67.3912 67.6887 67.9152 68.0948 68.2971 68.5468 68.9802 69.5252 69.7698 69.8841 70.1848 70.6316 70.7976 71.3137 71.5426 71.8645 72.2603 72.4355 72.8300 72.9224 73.3893 73.5765 73.9218 74.2525 74.3319 74.7686 74.9704 75.3958 75.4862 75.9348 76.1446 76.3146 76.5583 76.7275 76.9602 77.0013 77.2695 77.3564 77.7700 78.0059 78.2332 78.5148 78.6245 78.7322 79.0425 79.1096 79.2249 79.4102 79.4875 79.6333 79.6609 79.7733 79.8968 80.0030 80.2489 80.4498 80.6795 80.7795 81.0096 81.1087 81.3781 81.5405 81.9599 81.9738 82.0097 82.2169 82.2966 82.3629 82.5104 82.7299 82.9373 83.1016 83.4256 83.5928 83.7024 83.8415 83.9873 84.0775 84.2083 84.4326 84.5322 84.6110 84.8415 84.9662 85.1397 85.2170 85.3746 85.5090 85.5759 85.7587 85.8778 85.9179 85.9711 86.0398 86.1907 86.4334 86.6742 86.9044 87.0061 87.0148 87.3132 87.4267 87.6886 87.8025 87.8569 88.1376 88.5243 88.6181 88.6409 88.6582 88.7415 88.8070 89.0192 89.0981 89.5079 89.8299 90.0037 90.0498 90.1495 90.2807 90.3307 90.4745 90.6304 90.7269 91.0170 91.1166 91.3840 91.4665 91.7052 91.8574 92.0455 92.2379 92.3968 92.5051 92.7316 92.8447 93.1242 93.1922 93.3514 93.4834 93.5300 93.6393 93.7976 94.0017 94.1422 94.1819 94.4684 94.5343 94.7092 95.0190 95.1441 95.2147 95.4498 95.5575 95.6282 95.8759 96.1183 96.2272 96.3578 96.5900 96.7499 96.9209 97.0721 97.2099 97.3242 97.5032 97.6973 97.8984 98.1109 98.1790 98.3499 98.4570 98.8377 98.9211 99.0212 99.1242 99.2578 99.4417 99.5151 99.6289 99.8703 100.0773 100.4465 100.5764 100.6960 100.9643 101.1356 101.4400 101.5316 101.6810 101.8399 101.9687 102.5161 102.5396 102.8913 103.1189 103.2181 103.3872 103.8692 103.8885 104.3203 104.4716 104.6059 104.9894 105.1654 105.3263 105.5503 105.6691 105.8104 106.0089 106.0541 106.1994 106.3163 106.5125 106.5451 106.7815 107.0139 107.2570 107.2933 107.4591 107.6714 107.8690 108.0336 108.2141 108.3327 108.4867 108.7669 108.8428 109.0756 109.1968 109.5580 109.6439 109.8757 110.0903 110.3264 110.4074 110.5717 110.8321 110.9458 111.1289 111.4843 111.5175 111.6832 111.9909 112.0151 112.1616 112.2555 112.6136 112.9615 113.0789 113.1653 113.4299 113.6824 113.9427 113.9890 114.2641 114.2995 114.5653 114.6088 114.8516 115.0316 115.3000 115.4285 115.5681 115.8101 115.8619 115.9881 116.0278 116.2040 116.4059 116.6562 116.7724 117.0734 117.0902 117.3634 117.4475 117.7731 117.8229 118.0690 118.2223 118.5518 118.6247 118.9013 119.0526 119.0881 119.2095 119.3400 119.5515 119.9409 120.0724 120.4656 120.4934 120.6221 120.8456 121.2020 121.2607 121.5821 122.0700 122.2092 122.4092 122.5147 122.6260 122.9747 123.4138 123.9092 124.2574 124.4524 124.9774 125.2207 125.4280 125.6071 125.8183 126.1145 126.3625 126.5482 126.7824 126.9655 127.0701 127.2921 127.5408 128.0178 128.7932 128.9479 129.1201 129.2664 129.3717 129.5819 129.6819 130.0707 130.3112 130.3561 130.6574 130.6791 130.9122 131.5864 131.8656 132.0638 132.3213 132.4468 132.6713 132.6952 132.7924 133.1117 133.2454 133.3961 133.6046 133.7324 134.2243 134.6662 135.2630 135.4584 135.8695 136.0052 136.1472 136.5773 136.7938 137.2835 137.6741 137.8917 138.1109 138.5085 138.8527 139.0517 139.2679 139.3948 140.0171 140.0491 140.2954 140.4997 140.6968 141.0411 141.2300 142.1752 142.3039 142.4646 142.9016 143.1591 143.4038 143.5683 143.7861 144.2593 144.5410 144.7747 144.9367 145.1622 145.3780 145.5734 145.8471 146.0893 146.5394 146.9131 147.2672 147.9237 147.9917 148.3436 148.5245 148.6765 148.9317 149.1829 149.2717 149.3387 149.4709 150.0159 150.1387 150.2066 150.5881 150.9313 151.1608 151.3078 151.6674 151.8220 152.5672 152.9903 153.2267 153.5019 154.0740 154.2175 154.3091 154.5944 154.6716 155.3991 155.5812 155.8619 156.2687 156.9081 157.3921 157.5412 157.9027 158.0479 158.3893 158.6902 158.7765 159.2045 159.4375 159.8688 160.0480 161.6529 161.9119 162.4921 163.1386 163.7591 164.0464 164.7790 166.7787 167.6109 168.3842 168.5614 168.6658 169.5769 170.3445 171.6972 171.8304 173.0776 173.7926 174.0615 176.4512 176.9319 178.5645 179.3631 180.0616 180.5856 180.9044 184.2689 185.3225 185.8784 186.6417 187.7386 188.6811 189.2146 191.0406 192.1950 193.4699 194.6928 194.9574 196.7003 200.0258 202.6965 206.4944 207.1843 208.4951 618.8589 624.3942 630.6945 631.8088 633.1289 634.1667 635.0607 635.5332 637.2713 637.7833 638.3799 645.9148 646.1079 646.6463 649.0028 654.6174 661.4600 892.9789 896.8171 1197.9859 1211.1353 1212.6770 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 O O O 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 H H H -0.308408 -0.354498 -0.543501 -0.119307 -0.129433 0.114133 -0.005331 -0.198024 0.120932 0.266228 -0.239435 -0.203062 0.154141 -0.226331 -0.214839 -0.255932 -0.256350 -0.169365 -0.168343 -0.158358 0.493901 -0.128702 0.136402 0.145313 0.143745 0.067541 0.160311 0.145501 0.145614 0.102186 0.089082 0.092757 0.089850 0.097387 0.093122 0.195319 0.157865 0.158457 0.160482 0.112156 0.113861 0.122928 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 O O O 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 H H H 8.3084 8.3545 8.5435 7.1193 7.1294 5.8859 6.0053 6.1980 5.8791 5.7338 6.2394 6.2031 5.8459 6.2263 6.2148 6.2559 6.2564 6.1694 6.1683 6.1584 5.5061 6.1287 0.8636 0.8547 0.8563 0.9325 0.8397 0.8545 0.8544 0.8978 0.9109 0.9072 0.9101 0.9026 0.9069 0.8047 0.8421 0.8415 0.8395 0.8878 0.8861 0.8771 8.0000 8.0000 8.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 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 -0.3084 -0.3545 -0.5435 -0.1193 -0.1294 0.1141 -0.0053 -0.1980 0.1209 0.2662 -0.2394 -0.2031 0.1541 -0.2263 -0.2148 -0.2559 -0.2564 -0.1694 -0.1683 -0.1584 0.4939 -0.1287 0.1364 0.1453 0.1437 0.0675 0.1603 0.1455 0.1456 0.1022 0.0891 0.0928 0.0899 0.0974 0.0931 0.1953 0.1579 0.1585 0.1605 0.1122 0.1139 0.1229 2.1049 2.0292 1.9623 3.0887 3.2218 3.5517 4.0767 3.8918 3.4808 3.8545 3.9765 3.9026 3.7958 3.9295 3.9411 3.9274 3.9250 3.9217 3.9102 3.8893 4.3639 3.8751 1.0247 1.0041 1.0084 1.0241 1.0320 1.0070 1.0067 1.0093 1.0051 1.0064 1.0065 1.0066 1.0144 1.0035 0.9934 0.9927 0.9896 0.9849 0.9876 0.9933 2.1049 2.0292 1.9623 3.0887 3.2218 3.5517 4.0767 3.8918 3.4808 3.8545 3.9765 3.9026 3.7958 3.9295 3.9411 3.9274 3.9250 3.9217 3.9102 3.8893 4.3639 3.8751 1.0247 1.0041 1.0084 1.0241 1.0320 1.0070 1.0067 1.0093 1.0051 1.0064 1.0065 1.0066 1.0144 1.0035 0.9934 0.9927 0.9896 0.9849 0.9876 0.9933 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.8409 1.1911 1.0487 0.9121 1.8510 0.9358 1.1167 0.9725 1.2575 0.9531 1.3448 0.8893 1.4097 1.4483 1.3399 0.9530 1.3338 1.3506 1.3863 1.4294 0.9806 0.9727 0.9553 0.9677 1.0041 1.4609 0.9842 1.4597 0.9826 0.9883 0.9914 0.9890 0.9864 0.9880 0.9846 1.4027 0.9844 1.4023 0.9833 0.9808 0.9777 0.9787 0.9826 0 12 0 20 1 9 1 21 2 20 3 4 3 6 3 26 4 20 4 35 5 7 5 8 5 10 6 7 6 9 7 22 8 13 8 14 9 11 10 11 10 23 11 24 12 15 12 16 12 25 13 17 13 27 14 18 14 28 15 29 15 30 15 31 16 32 16 33 16 34 17 19 17 36 18 19 18 37 19 38 21 39 21 40 21 41 -0.020130784 -995.149691944409 4.01214 -3.42618 0.58596 -1.70966 3.20549 1.49583 -13.28874 11.91942 -1.36932 2.11090 5.36548