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 N 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 1 2 2 2 2 2 2 3 3 3 3 3 4 4 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 5 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41nSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:1.6583,.3633,1.5823;1.5893,-1.0587,1.8728;2.1582,1.2794,2.5846;2.1146,-2.6262,-1.0076;.3296,-1.2788,-1.0231;.5502,2.8941,.5528;-3.2491,-2.1195,.7853;.088,.7686,1.1995;-1.4933,2.0675,.0835;-3.5138,1.4946,-.8013;-2.3262,-.0582,.5039;-4.39,-.6605,-.4456;2.5864,.5972,.0907;2.5077,-.331,-.9486;3.4565,1.674,.0263;3.3198,-.1552,-2.0595;4.2459,1.8456,-1.1004;4.1766,.9336,-2.1394;1.522,-1.4539,-.9749;-.2261,1.9641,.6159;-2.474,1.1244,-.0739;-4.4504,.5609,-.9572;-3.3069,-.9141,.274;1.2757,-3.7858,-1.0937;-5.6254,.909,-1.7961;-2.1248,-2.4825,1.5908;3.5306,2.3766,.8434;-.6024,.0072,1.1467;3.2717,-.8625,-2.877;4.9178,2.6905,-1.1568;4.7932,1.0631,-3.0182;-5.347,.8359,-2.85;-5.9442,1.934,-1.6181;-6.456,.2312,-1.6202;.6268,-3.8626,-.2219;.6736,-3.7709,-2.0009;-1.1989,-2.4517,1.0175;-2.0379,-1.8413,2.4669;-2.3129,-3.5032,1.9103;1.95,-4.6357,-1.1193;-1.6829,2.9597,-.3572; 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 1441 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 198 Dim 1027 ENuc 2712.8658764348 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 5.923e-06 Time for diagonalization 0.285 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.234 sec Total time needed 0.526 sec 16 8 8 8 8 8 8 7 7 7 7 7 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 1 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41nSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:1.6583,.3633,1.5823;1.5893,-1.0587,1.8728;2.1582,1.2794,2.5846;2.1146,-2.6262,-1.0076;.3296,-1.2788,-1.0231;.5502,2.8941,.5528;-3.2491,-2.1195,.7853;.088,.7686,1.1995;-1.4933,2.0675,.0835;-3.5138,1.4946,-.8013;-2.3262,-.0582,.5039;-4.39,-.6605,-.4456;2.5864,.5972,.0907;2.5077,-.331,-.9486;3.4565,1.674,.0263;3.3198,-.1552,-2.0595;4.2459,1.8456,-1.1004;4.1766,.9336,-2.1394;1.522,-1.4539,-.9749;-.2261,1.9641,.6159;-2.474,1.1244,-.0739;-4.4504,.5609,-.9572;-3.3069,-.9141,.274;1.2757,-3.7858,-1.0937;-5.6254,.909,-1.7961;-2.1248,-2.4825,1.5908;3.5306,2.3766,.8434;-.6024,.0072,1.1467;3.2717,-.8625,-2.877;4.9178,2.6905,-1.1568;4.7932,1.0631,-3.0182;-5.347,.8359,-2.85;-5.9442,1.934,-1.6181;-6.456,.2312,-1.6202;.6268,-3.8626,-.2219;.6736,-3.7709,-2.0009;-1.1989,-2.4517,1.0175;-2.0379,-1.8413,2.4669;-2.3129,-3.5032,1.9103;1.95,-4.6357,-1.1193;-1.6829,2.9597,-.3572; 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" 366.2446999999998 AuxInfo=1/0/N:25,24,26,18,17,16,15,22,14,13,19,21,20,23,10,12,9,11,8,5,6,2,3,4,7,1/E:(22,23)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,16.2,18.2,20.1,21.1,22.1,23.1/rA:41nSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:s1;s1;;;;;s1;;;;;s1;s13;s13;s14;s15;s16s17;s4s5s14;s6s8s9;s9s10s11;s10s12;s7s11s12;s4;s22;s7;s15;s8;s16;s17;s18;s25;s25;s25;s24;s24;s26;s26;s26;s24;s9;/rC:1.6583,.3633,1.5823;1.5893,-1.0587,1.8728;2.1582,1.2794,2.5846;2.1146,-2.6262,-1.0076;.3296,-1.2788,-1.0231;.5502,2.8941,.5528;-3.2491,-2.1195,.7853;.088,.7686,1.1995;-1.4933,2.0675,.0835;-3.5138,1.4946,-.8013;-2.3262,-.0582,.5039;-4.39,-.6605,-.4456;2.5864,.5972,.0907;2.5077,-.331,-.9486;3.4565,1.674,.0263;3.3198,-.1552,-2.0595;4.2459,1.8456,-1.1004;4.1766,.9336,-2.1394;1.522,-1.4539,-.9749;-.2261,1.9641,.6159;-2.474,1.1244,-.0739;-4.4504,.5609,-.9572;-3.3069,-.9141,.274;1.2757,-3.7858,-1.0937;-5.6254,.909,-1.7961;-2.1248,-2.4825,1.5908;3.5306,2.3766,.8434;-.6024,.0072,1.1467;3.2717,-.8625,-2.877;4.9178,2.6905,-1.1568;4.7932,1.0631,-3.0182;-5.347,.8359,-2.85;-5.9442,1.934,-1.6181;-6.456,.2312,-1.6202;.6268,-3.8626,-.2219;.6736,-3.7709,-2.0009;-1.1989,-2.4517,1.0175;-2.0379,-1.8413,2.4669;-2.3129,-3.5032,1.9103;1.95,-4.6357,-1.1193;-1.6829,2.9597,-.3572; 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 2323 GEPOL Volume 2305.3101 GEPOL Surface-area 1278.0702 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -1666.03834147 2712.86587643 -4378.90421790 -7676.81421982 3297.91000192 -0.05240658 -3326.12280655 1660.08446508 2.00358649 99.000093318893 99.000093318893 198.000186637785 -135.883398115228 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 1021 1022 1023 1024 1025 1026 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2426.8280 -525.1142 -525.0162 -523.9026 -523.8946 -523.5160 -523.2977 -394.1385 -394.0290 -392.9961 -392.6924 -392.6406 -284.3603 -283.8668 -283.7825 -283.5646 -282.4621 -281.2883 -281.0383 -280.9594 -280.9576 -280.4995 -280.3533 -280.2804 -280.1852 -279.4814 -224.4629 -168.8196 -168.7404 -168.7300 -34.4083 -34.0562 -33.7862 -33.0001 -31.7006 -31.5341 -31.2640 -29.8340 -28.9473 -28.2569 -27.6348 -27.5449 -24.9180 -24.7188 -24.0518 -23.2049 -23.0968 -22.6058 -21.9328 -20.9917 -20.5512 -20.1653 -19.5846 -19.2710 -18.9058 -18.5162 -18.2718 -17.8333 -17.3092 -17.0815 -16.9010 -16.7476 -16.5591 -16.4363 -16.1392 -16.0617 -15.7880 -15.5445 -15.3996 -15.2376 -15.0726 -14.9909 -14.4216 -14.3547 -14.0789 -13.9100 -13.7215 -13.5252 -13.3738 -13.2812 -13.2195 -12.9446 -12.8062 -12.6127 -12.5706 -12.4758 -11.9989 -11.8831 -11.7241 -11.5191 -11.3059 -11.1833 -10.8325 -10.6847 -10.5581 -10.4498 -10.1382 -9.8991 -9.8497 0.2239 0.7451 1.0795 1.1949 2.2950 2.7926 3.2046 3.5485 3.7523 3.9114 4.1370 4.2019 4.2696 4.3602 4.6221 4.6909 4.8511 5.0961 5.1600 5.4097 5.4704 5.5501 5.6397 5.6591 5.7490 5.8367 5.8438 6.0333 6.1434 6.1974 6.3242 6.5695 6.7083 6.8117 7.1691 7.2260 7.3654 7.4902 7.6529 7.7161 7.9292 7.9933 8.0562 8.1376 8.3053 8.5081 8.6564 8.7338 8.7720 9.0556 9.1232 9.2394 9.4512 9.4824 9.6165 9.6953 9.8347 10.0110 10.0981 10.1474 10.2736 10.4880 10.5806 10.6673 10.7795 10.9329 11.1721 11.2055 11.4190 11.5143 11.6987 11.7418 11.9227 11.9513 12.0127 12.2629 12.3106 12.4603 12.4717 12.6193 12.7508 12.8106 12.8811 12.9105 13.1155 13.2202 13.3771 13.4370 13.5286 13.6247 13.7282 13.8788 13.9432 14.0388 14.1960 14.2621 14.3652 14.4471 14.6332 14.7394 14.8431 14.9909 15.0849 15.1846 15.2398 15.3892 15.4027 15.5464 15.6911 15.7888 15.9448 15.9692 16.0883 16.1432 16.3183 16.4917 16.6326 16.6889 16.7759 17.1058 17.1679 17.3560 17.6099 17.6560 17.7990 17.9660 18.3169 18.3627 18.4375 18.6701 18.6929 18.8780 19.0085 19.0806 19.2912 19.4423 19.5057 19.6682 19.7305 19.7919 20.0673 20.1848 20.3546 20.5196 20.5567 20.7602 20.8814 20.9668 21.1029 21.3466 21.4307 21.5015 21.6375 21.8086 22.0478 22.1079 22.2598 22.4230 22.5380 22.7611 22.8454 22.9608 23.1512 23.3632 23.4279 23.5305 23.6243 23.9761 24.0703 24.1845 24.5131 24.6210 24.7673 24.9912 25.1032 25.2471 25.3744 25.4692 25.7403 25.8131 26.0360 26.3440 26.4146 26.6809 26.7511 26.9356 26.9442 27.0278 27.1960 27.3737 27.4761 27.7035 27.9059 27.9653 28.1847 28.3903 28.5285 28.5828 28.8132 28.8990 29.1322 29.1801 29.3996 29.4668 29.6236 29.8026 29.9161 30.2070 30.2854 30.4074 30.5559 30.8284 30.9504 31.0729 31.3185 31.3856 31.5604 31.6427 31.7038 32.0610 32.2052 32.3134 32.5313 32.6470 32.8544 33.0058 33.2870 33.3839 33.5918 33.7875 34.1861 34.4947 34.6082 35.0114 35.1265 35.3957 35.4420 35.5192 35.8390 35.9742 36.1109 36.3082 36.5837 36.6642 36.6991 36.8886 37.3629 37.5146 37.7513 37.7783 37.9135 38.1028 38.3531 38.4353 38.5282 38.6256 38.7960 38.9878 39.0433 39.1194 39.3568 39.4239 39.7755 39.9042 40.0904 40.2496 40.3998 40.5427 40.7327 40.9184 41.0621 41.1445 41.1940 41.5616 41.6701 41.7877 41.9134 42.0418 42.1183 42.2003 42.4819 42.5735 42.7115 42.7664 42.9926 43.2306 43.3622 43.4179 43.5035 43.6171 43.9625 44.0820 44.1791 44.3046 44.4656 44.5589 44.6675 44.9304 45.0827 45.3582 45.4902 45.6555 45.8188 45.8927 46.1889 46.2573 46.3743 46.5125 46.6569 47.0095 47.1390 47.3993 47.5607 47.7541 47.8652 47.9113 48.0912 48.1925 48.4264 48.6001 48.7807 48.8306 49.0659 49.3896 49.6211 49.8212 50.0212 50.1472 50.3187 50.5716 50.6869 51.1357 51.4465 51.5572 51.9458 52.4353 52.6591 52.7633 52.9117 53.3133 53.4056 53.9197 54.0629 54.3140 54.4782 55.0349 55.1927 55.3570 55.8207 55.9912 56.1225 56.4032 56.4608 56.5558 56.7399 56.9111 57.2121 57.2964 57.3496 57.6381 57.9012 57.9225 58.1420 58.5385 59.0797 59.3200 59.7078 59.8206 59.8910 60.2199 60.3287 60.6193 61.0355 61.2307 61.3592 61.5619 61.7967 61.8606 62.1233 62.5014 62.6880 62.8687 62.9290 63.2338 63.6681 63.9232 64.3477 64.4346 64.5766 65.0178 65.2652 65.3740 65.8043 65.9149 66.0481 66.3715 66.7418 66.9395 67.1611 67.3493 67.5999 67.7750 67.9159 68.0605 68.2947 68.6604 68.8881 69.0739 69.2656 69.3828 69.6230 69.9689 70.3951 71.0607 71.2010 71.3432 71.5390 71.9627 72.0813 72.2999 72.4593 72.8565 73.4372 73.9534 74.1684 74.2526 74.5885 74.9771 75.0767 75.2366 75.6162 75.9382 76.0079 76.1509 76.5299 76.6573 76.8987 77.1883 77.3748 77.7074 77.8400 78.0554 78.1549 78.3119 78.5192 78.6133 78.6411 78.7797 78.9933 79.2178 79.2522 79.5489 79.6678 79.7818 80.0979 80.1987 80.4353 80.6278 80.9150 80.9418 81.0871 81.3258 81.4535 81.6969 81.7508 81.9121 82.1102 82.2454 82.3118 82.3788 82.5545 82.7047 82.7930 82.9593 83.1394 83.1916 83.3609 83.6775 83.8986 83.9427 84.0132 84.1238 84.3328 84.4397 84.4850 84.5873 84.6848 84.8516 84.9924 85.3475 85.5847 85.6632 85.7438 85.9151 85.9549 85.9929 86.3106 86.3830 86.5060 86.5843 86.8409 87.0593 87.0879 87.2556 87.4407 87.7359 87.8240 88.0836 88.1641 88.3641 88.5046 88.5368 88.7697 88.9196 89.1464 89.2963 89.4059 89.5180 89.5740 89.6625 89.8926 90.1929 90.3340 90.6082 90.6853 90.7578 91.1160 91.2609 91.4012 91.5965 91.8679 91.9864 92.2540 92.3010 92.4568 92.5696 92.8129 92.8474 93.2537 93.2724 93.6305 93.7009 93.7851 93.9338 94.1274 94.2208 94.2953 94.4941 94.7013 94.9359 94.9643 95.2370 95.4011 95.5462 95.7618 95.8811 96.0156 96.2726 96.3344 96.6434 96.7139 96.8088 96.9827 97.0892 97.3495 97.4427 97.6082 97.7293 97.9193 97.9841 98.2074 98.3478 98.3980 98.5839 98.7923 98.9123 99.3043 99.6204 99.7173 99.8036 100.1594 100.3347 100.7043 100.7379 101.0313 101.1510 101.5071 101.6525 101.8893 102.0546 102.2263 102.5768 102.8181 102.9257 103.2477 103.4137 103.6747 103.9081 104.3267 104.4117 104.8684 105.0194 105.2616 105.3289 105.5500 105.6727 105.9049 106.1426 106.2279 106.3996 106.5203 106.9004 107.1412 107.3508 107.4030 107.4950 107.6476 107.8809 108.1149 108.2391 108.3821 108.7192 108.9645 109.0176 109.3523 109.5554 109.5903 109.9117 110.1122 110.2519 110.4357 110.6627 110.9748 111.0881 111.3160 111.6827 111.8207 111.9801 112.2990 112.3649 112.5865 112.8399 112.8721 113.1424 113.3663 113.6526 113.7552 113.8764 114.1317 114.3300 114.4713 114.8056 115.0757 115.1759 115.6054 115.7677 116.1454 116.4164 116.6855 116.7890 117.0032 117.1907 117.2107 117.7814 117.9486 118.0698 118.2392 118.7424 118.7494 119.1476 119.3304 119.4244 119.6371 119.9593 120.1694 120.2622 120.4705 120.7629 121.1705 121.3589 121.5468 121.8973 122.2965 122.4079 122.7040 123.3018 123.6489 123.9901 124.2412 124.3978 124.5902 124.8871 125.3345 125.7940 125.9140 126.1614 126.4892 126.6053 126.7815 127.1520 127.7021 128.4377 128.5067 128.8854 128.9942 129.1336 129.3706 129.4261 129.6518 129.7556 129.8916 130.1792 130.2659 130.5527 131.2962 131.5553 131.9552 132.0005 132.2568 132.9039 133.2133 133.4079 133.6093 134.0037 134.4417 134.7284 135.5391 135.5907 135.6268 136.0317 136.4438 136.7372 137.0094 137.4772 137.8769 137.9747 138.3104 138.6004 138.6576 139.2161 139.4827 139.7176 140.1623 140.4355 140.7472 141.1169 141.1982 141.3030 141.4053 141.4884 141.7606 141.8808 141.9582 142.0431 142.1632 142.3065 142.3692 142.5792 142.7178 142.8593 142.9595 143.1030 143.1449 143.4015 143.7828 143.8617 144.0077 144.0939 144.2630 144.3891 144.6737 144.7556 144.9681 145.2562 145.8684 146.1255 146.1901 146.2987 146.6545 146.7222 146.8391 147.1322 147.2517 147.3135 147.4940 147.7635 147.9517 148.1888 148.5971 148.7655 149.0439 149.2558 149.6106 149.7739 149.8458 149.9906 150.3801 150.5026 150.7449 151.0263 151.2087 151.5984 151.9691 152.2092 152.4874 152.6792 153.0357 153.3225 153.4785 153.6031 154.0134 154.2390 154.2616 154.4884 154.7507 154.8222 155.0279 155.3615 155.6536 156.0684 156.1909 156.4598 156.5482 156.8603 157.1505 157.6126 157.8403 158.5605 158.7977 159.2587 160.2841 160.9103 161.4420 162.3627 163.3934 163.7470 163.8995 163.9607 165.3207 166.2637 166.6010 166.8723 167.2312 167.3122 168.1846 168.4810 169.2068 170.4863 170.7955 171.4022 172.2577 172.7163 173.1858 174.4367 174.8800 175.3415 176.7184 176.8280 177.5908 178.1231 178.5484 179.0994 179.3799 180.7407 181.2546 181.3452 181.8028 182.8086 184.4422 184.7536 184.8911 185.5072 185.8100 186.4169 186.7441 187.6136 188.1858 188.2785 188.6869 189.7330 190.7652 190.9535 191.0385 191.4816 191.8548 192.7313 194.7091 194.9386 195.7734 196.8124 199.2204 200.8192 200.8947 203.2999 205.3047 205.8480 206.1628 213.7637 216.2778 260.2157 263.7311 275.7832 613.7960 617.6017 632.1774 634.0778 635.2657 636.0062 636.3833 640.9159 641.9400 643.9369 645.1947 645.4869 645.7294 647.1512 656.2427 884.8229 887.1902 892.3346 896.0395 906.3179 1193.5560 1198.2820 1198.7627 1201.2414 1207.0704 1207.7436 -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 N 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 0.895037 -0.519591 -0.503646 -0.269191 -0.454677 -0.480751 -0.277865 -0.208770 -0.133215 -0.413250 -0.424742 -0.375374 -0.134067 0.083572 -0.018131 -0.193873 -0.163302 -0.105862 0.469048 0.385430 0.396881 0.333930 0.458567 -0.129426 -0.239883 -0.105892 0.151136 0.235988 0.154124 0.168254 0.167795 0.115926 0.104091 0.097447 0.123307 0.123273 0.090180 0.127204 0.138794 0.135841 0.195681 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 N 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 15.1050 8.5196 8.5036 8.2692 8.4547 8.4808 8.2779 7.2088 7.1332 7.4133 7.4247 7.3754 6.1341 5.9164 6.0181 6.1939 6.1633 6.1059 5.5310 5.6146 5.6031 5.6661 5.5414 6.1294 6.2399 6.1059 0.8489 0.7640 0.8459 0.8317 0.8322 0.8841 0.8959 0.9026 0.8767 0.8767 0.9098 0.8728 0.8612 0.8642 0.8043 16.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 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 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 0.8950 -0.5196 -0.5036 -0.2692 -0.4547 -0.4808 -0.2779 -0.2088 -0.1332 -0.4133 -0.4247 -0.3754 -0.1341 0.0836 -0.0181 -0.1939 -0.1633 -0.1059 0.4690 0.3854 0.3969 0.3339 0.4586 -0.1294 -0.2399 -0.1059 0.1511 0.2360 0.1541 0.1683 0.1678 0.1159 0.1041 0.0974 0.1233 0.1233 0.0902 0.1272 0.1388 0.1358 0.1957 5.7955 1.9648 1.9942 2.1450 2.0347 2.0312 2.1351 3.0901 3.2078 3.0131 2.9408 3.0059 3.7793 3.6961 3.8436 4.0242 3.9521 3.8961 4.0541 4.3969 4.2344 3.9530 4.2354 3.8610 3.9333 3.8447 1.0192 1.0354 1.0045 0.9868 0.9857 0.9993 1.0086 1.0157 0.9845 0.9922 0.9951 0.9938 0.9965 0.9942 1.0162 5.7955 1.9648 1.9942 2.1450 2.0347 2.0312 2.1351 3.0901 3.2078 3.0131 2.9408 3.0059 3.7793 3.6961 3.8436 4.0242 3.9521 3.8961 4.0541 4.3969 4.2344 3.9530 4.2354 3.8610 3.9333 3.8447 1.0192 1.0354 1.0045 0.9868 0.9857 0.9993 1.0086 1.0157 0.9845 0.9922 0.9951 0.9938 0.9965 0.9942 1.0162 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.8211 1.8638 0.9982 0.9256 1.2369 0.8595 1.8751 1.9360 1.2648 0.8706 1.1620 0.8745 1.1384 1.1495 0.9283 1.4894 1.4205 1.3968 1.3487 1.4628 1.4701 1.3155 1.3700 1.4390 0.8799 1.4060 0.9697 1.4160 0.9770 1.4217 0.9786 0.9772 0.9386 0.9779 0.9783 0.9796 0.9583 0.9890 0.9995 0.9761 0.9854 0.9820 0 1 0 2 0 7 0 12 3 18 3 23 4 18 5 19 6 22 6 25 7 19 7 27 8 19 8 20 8 40 9 20 9 21 10 20 10 22 11 21 11 22 12 13 12 14 13 15 13 18 14 16 14 26 15 17 15 28 16 17 16 29 17 30 21 24 23 34 23 35 23 39 24 31 24 32 24 33 25 36 25 37 25 38 -0.023220134 -1666.061561602329 -5.47662 5.51044 0.03382 -8.78641 7.69318 -1.09323 -9.09308 6.55313 -2.53995 2.76543 7.02917