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 42 43 44 O 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 H H 1 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 4 4 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2492,1.2068,1.4649;-.3651,-.8569,.8542;2.0061,2.3631,-.7302;2.5844,-1.8512,.9069;2.1871,.3782,.4096;2.7488,-1.0018,-1.2268;-2.3135,1.2305,-.7278;-3.0285,.1695,.0466;-1.93,.9546,.7188;-2.9954,2.5521,-.9801;-1.3807,.8216,-1.8419;-4.4403,.3177,.4856;-.6402,.3088,1.0154;-5.0032,-.3762,1.4782;-6.4463,-.1964,1.8362;-4.261,-1.3805,2.3043;1.592,.7874,1.6489;2.2693,1.1845,-.695;2.5167,-.9484,.1028;2.7383,.3117,-1.8243;3.4218,-2.1166,-1.8503;4.8743,-1.9601,-1.8726;6.0664,-1.8146,-1.9011;-2.739,-.8449,-.2158;-2.2191,1.7282,1.4223;-2.2546,3.335,-1.1521;-3.6276,2.4953,-1.8688;-3.6199,2.8692,-.1452;-1.9327,.7474,-2.7808;-.5951,1.5672,-1.9824;-.904,-.1434,-1.6712;-5.0573,1.0243,-.0618;-6.9922,-1.1392,1.7486;-6.5541,.1264,2.8748;-6.9389,.5391,1.2006;-4.3465,-1.1416,3.3673;-4.6924,-2.3771,2.179;-3.2016,-1.442,2.06;2.1089,1.656,2.0472;1.671,-.029,2.365;2.054,.3745,-2.673;3.7322,.6278,-2.1562;3.0495,-2.2237,-2.8701;3.1504,-3.0327,-1.3258;7.1267,-1.6892,-1.9294; 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 1369 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 1021 ENuc 1985.4119173367 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 1.549e-05 Time for diagonalization 0.525 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.534 sec Total time needed 1.074 sec 8 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 1 1 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2492,1.2068,1.4649;-.3651,-.8569,.8542;2.0061,2.3631,-.7302;2.5844,-1.8512,.9069;2.1871,.3782,.4096;2.7488,-1.0018,-1.2268;-2.3135,1.2305,-.7278;-3.0285,.1695,.0466;-1.93,.9546,.7188;-2.9954,2.5521,-.9801;-1.3807,.8216,-1.8419;-4.4403,.3177,.4856;-.6402,.3088,1.0154;-5.0032,-.3762,1.4782;-6.4463,-.1964,1.8362;-4.261,-1.3805,2.3043;1.592,.7874,1.6489;2.2693,1.1845,-.695;2.5167,-.9484,.1028;2.7383,.3117,-1.8243;3.4218,-2.1166,-1.8503;4.8743,-1.9601,-1.8726;6.0664,-1.8146,-1.9011;-2.739,-.8449,-.2158;-2.2191,1.7282,1.4223;-2.2546,3.335,-1.1521;-3.6276,2.4953,-1.8688;-3.6199,2.8692,-.1452;-1.9327,.7474,-2.7808;-.5951,1.5672,-1.9824;-.904,-.1434,-1.6712;-5.0573,1.0243,-.0618;-6.9922,-1.1392,1.7486;-6.5541,.1264,2.8748;-6.9389,.5391,1.2006;-4.3465,-1.1416,3.3673;-4.6924,-2.3771,2.179;-3.2016,-1.442,2.06;2.1089,1.656,2.0472;1.671,-.029,2.365;2.054,.3745,-2.673;3.7322,.6278,-2.1562;3.0495,-2.2237,-2.8701;3.1504,-3.0327,-1.3258;7.1267,-1.6892,-1.9294; 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" 296.1928999999998 AuxInfo=1/0/N:23,15,16,10,11,22,21,12,20,17,14,8,18,9,13,19,7,6,5,3,2,4,1/E:(2,3)(4,5)/CRV:1.2,6.2,8.3,11.3,13.3,15.3,16.3,20.1,21.1,22.1/rA:45nOO1O1O1NNCCCCCC3C3C3CCCC3C3CCC2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s1s2s9;s12;s14;s14;s1s5;s3s5;s4s5s6;s6s18;s6;s21;s22;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s17;s20;s20;s21;s21;s23;/rC:.2492,1.2068,1.4649;-.3651,-.8569,.8542;2.0061,2.3631,-.7302;2.5844,-1.8512,.9069;2.1871,.3782,.4096;2.7488,-1.0018,-1.2268;-2.3135,1.2305,-.7278;-3.0285,.1695,.0466;-1.93,.9546,.7188;-2.9954,2.5521,-.9801;-1.3807,.8216,-1.8419;-4.4403,.3177,.4856;-.6402,.3088,1.0154;-5.0032,-.3762,1.4782;-6.4463,-.1964,1.8362;-4.261,-1.3805,2.3043;1.592,.7874,1.6489;2.2693,1.1845,-.695;2.5167,-.9484,.1028;2.7383,.3117,-1.8243;3.4218,-2.1166,-1.8503;4.8743,-1.9601,-1.8726;6.0664,-1.8146,-1.9011;-2.739,-.8449,-.2158;-2.2191,1.7282,1.4223;-2.2546,3.335,-1.1521;-3.6276,2.4953,-1.8688;-3.6199,2.8692,-.1452;-1.9327,.7474,-2.7808;-.5951,1.5672,-1.9824;-.904,-.1434,-1.6712;-5.0573,1.0243,-.0618;-6.9922,-1.1392,1.7486;-6.5541,.1264,2.8748;-6.9389,.5391,1.2006;-4.3465,-1.1416,3.3673;-4.6924,-2.3771,2.179;-3.2016,-1.442,2.06;2.1089,1.656,2.0472;1.671,-.029,2.365;2.054,.3745,-2.673;3.7322,.6278,-2.1562;3.0495,-2.2237,-2.8701;3.1504,-3.0327,-1.3258;7.1267,-1.6892,-1.9294; 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 2713 GEPOL Volume 2189.2636 GEPOL Surface-area 1309.5479 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -1071.53829587 1985.41191734 -3056.95021320 -5403.56427543 2346.61406222 -0.05115903 -2138.39781412 1066.85951825 2.00438556 84.999948766430 84.999948766430 169.999897532860 -102.623696011297 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 1018 1019 1020 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -524.9738 -523.4362 -523.3293 -523.1306 -394.2325 -393.8652 -283.8320 -283.5764 -283.4036 -282.4790 -281.4389 -281.0983 -280.3070 -280.0607 -279.9773 -279.8358 -279.7561 -279.7240 -279.2325 -279.1832 -279.1671 -279.1327 -279.1277 -34.0360 -33.1088 -32.3175 -31.3970 -30.4021 -28.9448 -27.3860 -25.2104 -25.1232 -23.9397 -23.4844 -23.0791 -22.5711 -22.0266 -21.7796 -21.7280 -20.8648 -20.3094 -19.3346 -18.2872 -18.0249 -17.7154 -17.4003 -17.2285 -17.1394 -16.5877 -16.4775 -16.3033 -15.9285 -15.6542 -15.5300 -15.3240 -15.2071 -15.1191 -14.8723 -14.6667 -14.3917 -14.3174 -14.1696 -14.0493 -13.7614 -13.6257 -13.5303 -13.1802 -12.9199 -12.8597 -12.8234 -12.4201 -12.2872 -12.0387 -11.8590 -11.4753 -11.1412 -11.0360 -10.8102 -10.7208 -10.5038 -10.3951 -10.3110 -9.9487 -9.7753 -8.6300 1.5058 1.8973 2.6195 2.6422 2.9314 3.2145 3.4119 3.5479 3.8217 4.0585 4.2483 4.3490 4.4341 4.6699 4.7626 4.8015 4.9108 5.0550 5.0880 5.1861 5.3064 5.4527 5.5989 5.6427 5.7823 5.9043 6.0095 6.1250 6.2491 6.3386 6.4732 6.6480 6.7470 6.8043 6.8789 6.8836 7.1073 7.1590 7.2745 7.4940 7.6224 7.7471 7.7964 7.8394 7.9851 8.0725 8.1927 8.3978 8.5172 8.6605 8.9584 9.0684 9.2044 9.3216 9.4161 9.7970 9.9005 10.1334 10.2063 10.3129 10.3206 10.3941 10.4760 10.6197 10.8219 10.9179 10.9287 11.0107 11.1278 11.2856 11.4318 11.5305 11.8868 11.9989 12.0105 12.1115 12.2651 12.3844 12.5155 12.6017 12.7451 12.8401 12.9876 13.0329 13.1414 13.3170 13.4250 13.4943 13.5061 13.6710 13.7520 14.0095 14.0582 14.1115 14.1686 14.3222 14.4199 14.4699 14.6407 14.7491 14.8351 14.9559 15.0899 15.0981 15.1526 15.2687 15.3354 15.4563 15.5586 15.5837 15.6385 15.7631 15.8370 15.9510 16.0686 16.1883 16.2540 16.3669 16.4648 16.6305 16.7789 16.8459 17.0479 17.3718 17.4347 17.5116 17.5910 17.7120 17.8650 17.9562 18.0280 18.1336 18.3755 18.4706 18.7275 18.7841 18.9556 19.0146 19.1868 19.2955 19.5033 19.5633 19.8059 19.9329 20.1349 20.3637 20.3991 20.4292 20.6777 20.7692 20.9694 21.2403 21.5694 21.7403 21.8787 21.9647 22.1725 22.5021 22.6371 22.9215 22.9478 23.2687 23.3737 23.5770 23.9576 24.0454 24.3580 24.4324 24.5878 24.8674 25.0406 25.2188 25.3238 25.6530 25.8130 25.8787 26.0128 26.2542 26.3247 26.5351 26.6664 26.8444 26.9079 27.0937 27.3680 27.4286 27.7005 27.8028 27.8906 28.1465 28.3169 28.3523 28.4790 28.5710 28.7442 28.8276 29.0479 29.1216 29.2822 29.3640 29.4317 29.7031 29.7535 29.8073 30.0508 30.2601 30.3644 30.5653 30.7744 30.8312 31.0220 31.1218 31.4360 31.5279 31.5416 31.7186 31.8403 31.9241 32.0597 32.1482 32.2034 32.4043 32.5123 32.7664 32.8307 33.0523 33.2157 33.3624 33.4454 33.4927 33.7136 33.8517 34.1457 34.2215 34.3664 34.5301 34.6611 34.8175 35.0307 35.1601 35.2912 35.4523 35.7876 35.8815 35.9981 36.1118 36.2946 36.4250 36.5815 36.7582 36.9569 37.1932 37.3057 37.5175 37.8103 37.9531 38.0467 38.2539 38.4303 38.6410 38.7797 38.8451 38.9759 39.3304 39.3717 39.4677 39.6260 39.7578 39.9804 40.1912 40.2338 40.5417 40.6516 40.8994 41.1412 41.4086 41.6354 41.7994 41.8535 42.0322 42.1406 42.2107 42.2954 42.3844 42.5320 42.5908 42.8042 42.8600 42.9367 43.0294 43.1673 43.3882 43.5258 43.5550 43.8435 43.9347 44.0592 44.2474 44.3549 44.4961 44.6256 44.7726 44.8953 45.0094 45.2400 45.2562 45.3437 45.5149 45.5552 45.8159 45.9319 46.0734 46.2302 46.3452 46.5116 46.6639 46.8293 47.0622 47.1458 47.3778 47.7122 47.8173 48.0838 48.1382 48.3726 48.6179 48.6620 48.8240 49.2576 49.4825 49.5864 49.7430 50.0407 50.1678 50.6218 50.7437 50.9770 51.1943 51.3866 51.6352 51.9794 52.2123 52.4954 52.6819 52.7095 53.2640 53.4219 53.9738 54.0862 54.1409 54.6838 54.8851 55.0671 55.4210 55.8386 56.1728 56.7699 56.9168 56.9742 57.2906 57.7259 57.8309 57.8773 58.2631 58.4844 58.5481 58.9207 59.4638 59.5670 59.7961 59.8791 60.3429 60.5587 60.7401 61.0281 61.1649 61.7580 61.8804 62.0003 62.3145 62.4722 62.7039 62.9800 63.4571 63.9164 64.0615 64.1981 64.7158 64.9734 65.1720 65.2740 65.3724 65.8484 66.2116 66.6482 66.8566 67.0691 67.8011 68.1493 68.5016 68.5784 69.2332 69.4970 69.7932 69.8352 70.0733 70.2517 70.5598 70.9307 71.1093 71.1761 71.3641 71.5590 71.7732 71.9838 72.2022 72.3769 72.8374 72.9621 73.1185 73.4029 73.5641 73.8459 73.9403 74.1374 74.2470 74.3545 74.5790 74.7880 74.8468 75.2963 75.3246 75.6146 75.9016 76.1523 76.2931 76.4702 76.6341 76.8202 77.0469 77.1368 77.7167 77.7693 78.0149 78.1499 78.3166 78.4699 78.5571 78.8135 79.1200 79.2657 79.3643 79.5402 79.6196 79.7598 80.1004 80.1392 80.2338 80.3542 80.5552 80.6862 80.6946 80.8860 81.1600 81.2623 81.3486 81.6321 81.7390 81.8514 81.9898 82.2228 82.2406 82.3603 82.4327 82.6598 82.7288 83.0749 83.1168 83.2281 83.2751 83.4111 83.4813 83.5637 83.7161 83.7790 83.9166 83.9712 84.1723 84.2398 84.3306 84.6140 84.7820 84.9835 85.0747 85.2079 85.3723 85.3975 85.7039 85.8146 85.8984 86.0387 86.1782 86.4650 86.6574 86.7122 86.8002 86.8479 86.9854 87.3037 87.4381 87.4890 87.6565 87.7971 87.9450 87.9743 88.2515 88.3030 88.3570 88.6244 88.9421 88.9964 89.2260 89.3111 89.5585 89.6622 89.8117 90.1116 90.3631 90.5653 90.6723 90.7580 90.8948 91.0553 91.1844 91.2644 91.5664 91.7528 91.9220 92.1618 92.3150 92.3431 92.4387 92.6730 92.8391 92.9569 93.1280 93.2385 93.2992 93.4551 93.5938 93.6809 93.8187 93.9906 94.3633 94.5433 94.6527 94.8448 95.0621 95.2009 95.3750 95.4124 95.5955 95.6325 95.7149 95.8570 96.2079 96.3878 96.5282 96.5535 96.7885 96.9642 97.1193 97.2473 97.4494 97.4878 97.5324 97.7486 98.1967 98.2341 98.5174 98.6662 98.7431 98.8409 99.0756 99.3502 99.5358 99.6104 99.7722 99.9837 100.1474 100.3145 100.4783 100.6977 100.8214 101.0584 101.0997 101.2920 101.3106 101.5123 101.7029 101.7631 101.8473 102.2181 102.2474 102.4210 102.6086 102.7831 103.0276 103.1049 103.4027 103.7576 103.9841 104.1773 104.3388 104.5283 104.7280 104.9426 105.1030 105.3616 105.6226 105.6406 105.9020 106.2576 106.2661 106.5956 106.9053 107.0351 107.5881 107.7562 108.2272 108.3495 108.4898 108.5634 108.6908 108.8169 108.8963 109.0400 109.1855 109.4951 109.5914 109.9022 109.9906 110.0431 110.2101 110.4119 110.4438 110.8179 110.9915 111.0772 111.3373 111.5886 111.8009 111.9147 111.9984 112.2446 112.3443 112.5889 112.7968 112.8256 113.0850 113.1797 113.2961 113.4629 113.6028 113.8867 114.0486 114.1881 114.4219 114.5401 114.7167 114.8939 115.3555 115.3826 115.4394 115.7119 115.7864 115.8544 115.9126 116.3712 116.4823 116.5498 116.7273 116.8922 117.0733 117.1885 117.2724 117.4436 117.5155 117.7144 117.9062 117.9756 118.0750 118.4422 118.8689 118.9406 119.1660 119.3093 119.4765 119.6582 119.7295 119.9914 120.2431 120.5072 120.5768 120.8627 121.1060 121.4042 121.5746 121.6562 121.9821 122.2813 122.5728 122.8996 123.1212 123.2241 123.4045 124.0042 124.0951 124.3794 124.6476 124.7678 125.3179 125.4062 125.5019 125.8459 126.0594 126.4726 126.7332 126.9617 127.8507 128.1095 128.3000 128.3527 129.0501 129.1128 129.2119 129.3606 129.4610 129.8189 130.0173 130.2147 130.3248 130.5177 130.6166 130.9076 131.0414 131.2510 131.4174 132.0417 132.1606 132.2091 132.5435 133.0579 133.6749 133.7979 134.2201 134.3607 134.4534 134.7894 134.9691 135.1271 135.3622 135.7734 135.8150 135.9023 136.4402 136.6422 137.6261 138.1183 138.3056 138.6941 138.9473 139.2373 139.5945 139.6484 139.8180 140.1606 140.4755 140.7508 141.2070 141.3756 141.5370 141.7157 141.9242 142.1542 142.2938 142.3388 142.4752 142.8926 142.9568 143.3926 143.5818 143.7172 143.7665 144.0602 144.2421 144.4966 144.6908 144.8944 145.0635 145.2827 145.4989 145.5280 145.8432 145.8999 146.0855 146.1568 146.3462 146.5865 146.8929 147.0252 147.1643 147.2772 147.4976 147.7089 147.8118 148.0561 148.4903 148.5639 148.8469 148.9850 149.1993 149.6163 149.6680 149.7532 150.0862 150.1844 150.2916 150.3890 150.4392 150.6416 151.3312 151.4063 151.5913 151.6931 151.9792 152.0330 152.3657 152.7064 152.8728 153.0712 153.5487 153.9813 154.3446 154.3632 154.6367 154.7416 155.0199 155.1935 155.3006 155.4449 156.2754 156.6515 156.7746 157.1696 157.4678 157.7121 157.9115 158.0313 158.7857 159.0627 159.2074 159.4712 159.8616 159.9207 160.2741 160.4158 160.4661 160.9268 161.3287 161.8078 161.9017 162.5631 163.9517 164.7255 165.8272 166.4162 166.8674 167.5299 168.6526 169.2017 171.0046 172.1180 172.3313 172.4883 173.5522 175.3789 175.9763 176.1978 176.8714 178.3892 179.2899 179.6216 180.9647 182.0801 182.9346 185.7763 186.8944 187.6063 188.3232 188.8908 189.2896 191.6279 192.3589 193.0748 194.9796 195.8005 196.3081 196.5732 199.0535 200.1101 204.0885 206.2210 621.8209 626.3305 631.9808 635.2257 635.5171 638.5625 639.7634 642.5181 643.1408 643.2662 644.9384 645.5720 648.6122 648.7521 649.5905 650.8253 651.4741 902.2810 903.8762 1199.4030 1200.1337 1202.7594 1210.2483 -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 O 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 H H -0.278183 -0.475144 -0.472455 -0.505827 -0.116512 -0.152573 0.173586 -0.042632 -0.109336 -0.298650 -0.276841 -0.284203 0.412415 -0.022575 -0.229079 -0.242033 0.071573 0.293276 0.389681 0.001072 -0.040997 -0.438971 0.060864 0.102765 0.101865 0.099144 0.101968 0.092277 0.106301 0.093077 0.089610 0.126958 0.094992 0.095273 0.089627 0.095932 0.100857 0.075645 0.151552 0.139001 0.126867 0.136116 0.142196 0.133525 0.287990 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 O 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 H H 8.2782 8.4751 8.4725 8.5058 7.1165 7.1526 5.8264 6.0426 6.1093 6.2986 6.2768 6.2842 5.5876 6.0226 6.2291 6.2420 5.9284 5.7067 5.6103 5.9989 6.0410 6.4390 5.9391 0.8972 0.8981 0.9009 0.8980 0.9077 0.8937 0.9069 0.9104 0.8730 0.9050 0.9047 0.9104 0.9041 0.8991 0.9244 0.8484 0.8610 0.8731 0.8639 0.8578 0.8665 0.7120 8.0000 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 1.0000 1.0000 -0.2782 -0.4751 -0.4725 -0.5058 -0.1165 -0.1526 0.1736 -0.0426 -0.1093 -0.2986 -0.2768 -0.2842 0.4124 -0.0226 -0.2291 -0.2420 0.0716 0.2933 0.3897 0.0011 -0.0410 -0.4390 0.0609 0.1028 0.1019 0.0991 0.1020 0.0923 0.1063 0.0931 0.0896 0.1270 0.0950 0.0953 0.0896 0.0959 0.1009 0.0756 0.1516 0.1390 0.1269 0.1361 0.1422 0.1335 0.2880 2.1175 2.0166 2.0288 2.0105 3.1081 3.1779 3.7207 3.8514 3.8183 3.9046 3.8788 3.8785 4.1463 3.7133 3.9279 3.9366 3.8937 4.1729 4.3041 3.9058 3.9030 3.7482 3.5732 1.0223 1.0285 1.0030 0.9981 1.0010 1.0015 1.0100 1.0122 1.0015 0.9955 0.9963 1.0066 0.9988 0.9986 1.0224 0.9923 1.0150 1.0060 1.0051 0.9866 1.0039 0.9450 2.1175 2.0166 2.0288 2.0105 3.1081 3.1779 3.7207 3.8514 3.8183 3.9046 3.8788 3.8785 4.1463 3.7133 3.9279 3.9366 3.8937 4.1729 4.3041 3.9058 3.9030 3.7482 3.5732 1.0223 1.0285 1.0030 0.9981 1.0010 1.0015 1.0100 1.0122 1.0015 0.9955 0.9963 1.0066 0.9988 0.9986 1.0224 0.9923 1.0150 1.0060 1.0051 0.9866 1.0039 0.9450 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 1.1617 0.8951 1.8546 1.9244 1.8949 0.9091 1.1325 1.0653 1.2667 0.9385 0.9001 0.9476 0.8688 0.9204 0.9357 0.9412 0.9583 0.9954 1.0031 1.0006 0.9898 0.9957 0.9958 0.9877 0.9959 0.9827 1.8596 0.9920 0.9636 0.9650 0.9794 0.9824 1.0002 0.9836 0.9838 0.9993 0.9730 0.9869 0.9940 0.9606 0.9699 1.0866 -0.1184 0.9866 0.9963 2.6937 0.9462 0 12 0 16 1 12 2 17 3 18 4 16 4 17 4 18 5 18 5 19 5 20 6 7 6 8 6 9 6 10 7 8 7 11 7 23 8 12 8 24 9 25 9 26 9 27 10 28 10 29 10 30 11 13 11 31 13 14 13 15 14 32 14 33 14 34 15 35 15 36 15 37 16 38 16 39 17 19 19 40 19 41 20 21 20 22 20 42 20 43 21 22 22 44 -0.023308272 -1071.561604140413 -30.66634 30.63479 -0.03155 2.44346 -1.93403 0.50943 -1.58202 0.19079 -1.39123 1.48190 3.76670