Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 41 42 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:2.0671,.0603,2.4114;2.0012,.3574,.5206;3.2204,1.1969,-.0301;.7593,1.2822,-.0033;1.8795,-.9249,-.4154;-2.538,.2717,1.0832;-2.3025,-.1937,-1.2088;-4.3817,-.8144,-.086;-5.3086,-.1008,.8987;-4.226,-2.2823,.3376;-5.0062,-.7568,-1.4796;-2.9977,-.1949,-.0748;3.4141,1.5081,-1.4492;-.5144,.7742,-.0153;-1.3071,.7571,1.1165;-1.0662,.2776,-1.1794;3.3155,3.0065,-1.615;4.7581,.9484,-1.8509;1.7726,-2.2861,.057;.3342,-2.6971,.2401;-4.9602,-.1796,1.9269;-6.3036,-.5465,.852;-5.4108,.9588,.6571;-3.8098,-2.3691,1.3424;-5.1994,-2.7766,.3368;-3.5743,-2.8301,-.3454;-6.0095,-1.1845,-1.4446;-4.434,-1.3193,-2.2153;-5.0987,.27,-1.838;2.6313,1.0266,-2.0399;-.9457,1.1471,2.0614;-.5027,.2739,-2.1065;3.4719,3.2653,-2.6623;2.333,3.3788,-1.3251;4.0737,3.5224,-1.0245;4.9339,1.1488,-2.9077;4.7993,-.1311,-1.7047;5.5664,1.4099,-1.282;2.2594,-2.8893,-.7071;2.3355,-2.3971,.9845;.3049,-3.7454,.5394;-.1581,-2.1152,1.0201;-.2333,-2.599,-.6849; 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 1237 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 964 ENuc 2030.8235867637 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 4.292e-05 Time for diagonalization 0.393 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.211 sec Total time needed 0.609 sec 16 15 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:2.0671,.0603,2.4114;2.0012,.3574,.5206;3.2204,1.1969,-.0301;.7593,1.2822,-.0033;1.8795,-.9249,-.4154;-2.538,.2717,1.0832;-2.3025,-.1937,-1.2088;-4.3817,-.8144,-.086;-5.3086,-.1008,.8987;-4.226,-2.2823,.3376;-5.0062,-.7568,-1.4796;-2.9977,-.1949,-.0748;3.4141,1.5081,-1.4492;-.5144,.7742,-.0153;-1.3071,.7571,1.1165;-1.0662,.2776,-1.1794;3.3155,3.0065,-1.615;4.7581,.9484,-1.8509;1.7726,-2.2861,.057;.3342,-2.6971,.2401;-4.9602,-.1796,1.9269;-6.3036,-.5465,.852;-5.4108,.9588,.6571;-3.8098,-2.3691,1.3424;-5.1994,-2.7766,.3368;-3.5743,-2.8301,-.3454;-6.0095,-1.1845,-1.4446;-4.434,-1.3193,-2.2153;-5.0987,.27,-1.838;2.6313,1.0266,-2.0399;-.9457,1.1471,2.0614;-.5027,.2739,-2.1065;3.4719,3.2653,-2.6623;2.333,3.3788,-1.3251;4.0737,3.5224,-1.0245;4.9339,1.1488,-2.9077;4.7993,-.1311,-1.7047;5.5664,1.4099,-1.282;2.2594,-2.8893,-.7071;2.3355,-2.3971,.9845;.305,-3.7454,.5394;-.1581,-2.1152,1.0201;-.2333,-2.599,-.6849; 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" 295.1894609999998 AuxInfo=1/0/N:20,17,18,9,10,11,19,15,16,13,14,12,8,6,7,5,3,4,2,1/E:(2,3)(4,5,6)(8,9)(14,15)/CRV:8.3,9.3,11.3,12.3,14.2,15.2,19.4,20.1/rA:43nS1P4OOON2N2CCCCC3CC3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:s1;s2;s2;s2;;;;s8;s8;s8;s6s7s8;s3;s4;s6s14;s7s14;s13;s13;s5;s19;s9;s9;s9;s10;s10;s10;s11;s11;s11;s13;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s20;s20;s20;/rC:2.0671,.0603,2.4114;2.0012,.3574,.5206;3.2204,1.1969,-.0301;.7593,1.2822,-.0033;1.8795,-.9249,-.4154;-2.538,.2717,1.0832;-2.3025,-.1937,-1.2088;-4.3817,-.8144,-.086;-5.3086,-.1008,.8987;-4.226,-2.2823,.3376;-5.0062,-.7568,-1.4796;-2.9977,-.1949,-.0748;3.4141,1.5081,-1.4492;-.5144,.7742,-.0153;-1.3071,.7571,1.1165;-1.0662,.2776,-1.1794;3.3155,3.0065,-1.615;4.7581,.9484,-1.8509;1.7726,-2.2861,.057;.3342,-2.6971,.2401;-4.9602,-.1796,1.9269;-6.3036,-.5465,.852;-5.4108,.9588,.6571;-3.8098,-2.3691,1.3424;-5.1994,-2.7766,.3368;-3.5743,-2.8301,-.3454;-6.0095,-1.1845,-1.4446;-4.434,-1.3193,-2.2153;-5.0987,.27,-1.838;2.6313,1.0266,-2.0399;-.9457,1.1471,2.0614;-.5027,.2739,-2.1065;3.4719,3.2653,-2.6623;2.333,3.3788,-1.3251;4.0737,3.5224,-1.0245;4.9339,1.1488,-2.9077;4.7993,-.1311,-1.7047;5.5664,1.4099,-1.282;2.2594,-2.8893,-.7071;2.3355,-2.3971,.9845;.3049,-3.7454,.5394;-.1581,-2.1152,1.0201;-.2333,-2.599,-.6849; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O N C H 2.4900 2.1200 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 2536 GEPOL Volume 2303.1838 GEPOL Surface-area 1303.7804 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1584.18570751 2030.82358676 -3615.00929427 -6210.29795399 2595.28865972 -0.02437749 -3163.09587287 1578.91016536 2.00334126 85.000113777744 85.000113777744 170.000227555488 -118.037620567859 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -2419.4499 -2103.5323 -524.8845 -524.4942 -524.4357 -392.6761 -392.6735 -281.8042 -281.6709 -281.4855 -281.2104 -281.1555 -281.1466 -280.0255 -279.2331 -279.2140 -279.2104 -279.1332 -279.0034 -278.9928 -218.0399 -184.7372 -162.3497 -162.1923 -162.1863 -134.4858 -134.4774 -134.4220 -33.4738 -32.0742 -31.6371 -30.4296 -27.6151 -25.8760 -25.0445 -24.3266 -23.9469 -23.0637 -21.9235 -21.8073 -21.6505 -21.2752 -21.0749 -20.6039 -19.6455 -18.8208 -18.4495 -17.8104 -17.5721 -17.3022 -16.4009 -16.0514 -15.8466 -15.3283 -15.1026 -14.8763 -14.8044 -14.6590 -14.4097 -14.2850 -14.1299 -13.9539 -13.7249 -13.3601 -13.1951 -13.0780 -12.8945 -12.8034 -12.7600 -12.4659 -12.3137 -12.2567 -12.1403 -11.8286 -11.6208 -11.5174 -11.4998 -11.3856 -11.3001 -11.0431 -10.9493 -9.7004 -9.6133 -9.4668 -9.2364 0.7411 1.3190 3.0119 3.1388 3.2687 3.5645 3.7637 3.9052 4.1382 4.2854 4.3627 4.5528 4.7238 4.7614 4.9075 4.9203 5.0682 5.1938 5.2204 5.3652 5.4567 5.5366 5.6739 5.7949 5.9600 6.0003 6.0699 6.2190 6.3907 6.5636 6.6077 6.7472 6.7895 6.8574 6.8784 7.0495 7.2282 7.2844 7.4600 7.5089 7.5675 7.7025 7.8697 7.9001 8.2285 8.2596 8.3916 8.5269 8.7703 8.9831 9.2011 9.2636 9.3901 9.5126 9.6205 9.6720 9.7560 9.9316 10.1581 10.2036 10.4465 10.6016 10.7499 10.9459 11.0687 11.2089 11.3179 11.4639 11.5095 11.5996 11.6634 11.6994 11.9110 12.1188 12.3503 12.4911 12.6608 12.7181 12.8131 13.0698 13.2470 13.2858 13.3453 13.5166 13.6497 13.7115 13.8350 13.9916 14.0453 14.1620 14.2234 14.4230 14.5645 14.7023 14.7701 14.8154 14.9101 14.9305 14.9951 15.0308 15.0601 15.0915 15.1705 15.2041 15.4309 15.4714 15.6146 15.6520 15.8102 15.8976 16.0301 16.2126 16.3501 16.4577 16.5865 16.7967 16.8818 17.1913 17.2910 17.3731 17.4014 17.7703 17.9069 18.0340 18.2112 18.3885 18.5616 18.7232 18.8299 18.9369 19.2012 19.6463 19.6858 20.0494 20.1267 20.1826 20.3388 20.5405 20.5981 20.9352 20.9755 21.2209 21.3460 21.4815 21.6550 21.8445 22.0233 22.2716 22.5012 22.5810 22.8917 23.0662 23.2006 23.4866 23.6801 23.6875 23.7730 23.9135 23.9979 24.1862 24.4665 24.6329 24.6488 24.8586 25.2644 25.3273 25.5099 25.8008 25.9365 26.1157 26.1464 26.3263 26.5262 26.6749 26.8769 27.2227 27.3097 27.4101 27.5536 27.7331 27.9349 28.1054 28.1586 28.2178 28.4832 28.6362 28.7095 28.8318 28.8948 29.0677 29.1176 29.1794 29.2901 29.6114 29.7942 30.0405 30.3336 30.4219 30.7227 30.8956 31.1084 31.2274 31.4142 31.6134 31.9372 31.9810 32.1778 32.2658 32.4881 32.5449 32.5574 32.8464 32.9923 33.1031 33.1676 33.3016 33.6549 33.7460 33.9994 34.2082 34.4144 34.5740 34.6998 34.8863 34.9704 35.0656 35.1396 35.2387 35.4025 35.5746 35.7150 35.8006 36.3048 36.3802 36.6846 36.8383 37.0703 37.1719 37.4936 37.6732 37.8744 38.0291 38.1473 38.4068 38.5441 38.6698 38.7891 38.9625 39.0820 39.4334 39.5076 39.9150 39.9918 40.2881 40.4417 40.7195 40.8076 40.9390 41.0580 41.1142 41.1941 41.2924 41.3642 41.6648 41.8583 42.1120 42.2710 42.4654 42.4884 42.6151 42.6447 42.7404 42.8979 43.0529 43.1641 43.3199 43.5904 43.7825 43.8692 44.0031 44.1178 44.2416 44.3349 44.3618 44.4681 44.5309 44.6578 44.7779 45.0690 45.1301 45.2761 45.3243 45.4796 45.7325 45.8389 45.8969 46.1114 46.1610 46.2274 46.3432 46.4180 46.5856 46.8119 47.0855 47.1115 47.3278 47.4475 47.5499 47.6184 47.6528 47.8866 48.0872 48.1985 48.3417 48.4910 48.7516 48.9059 49.1867 49.4470 49.6062 49.7221 49.9273 50.1156 50.6472 50.7912 50.8266 51.2382 51.5455 51.7083 52.0651 52.2953 52.4621 52.6641 52.9622 53.2904 53.6234 54.0250 54.3492 54.5964 55.0106 55.4635 55.6940 55.8346 55.9279 56.6192 56.7742 57.0886 57.4108 57.8041 58.2965 58.4722 58.5932 58.8408 59.0296 59.2728 59.8110 59.8675 60.0552 60.2721 60.4233 60.4530 60.6858 60.7532 61.1906 61.4284 62.1408 62.3262 62.5464 62.9092 62.9637 63.3039 64.0155 64.1357 64.4337 64.4698 64.7714 64.8439 65.2603 65.3381 65.6856 66.4508 66.7693 67.2343 67.4505 67.9628 68.1462 68.6317 68.8255 69.1743 69.3239 69.6985 69.9759 70.3103 70.5007 70.6320 70.8371 71.0537 71.1972 71.5666 71.8135 71.8639 72.1872 72.3156 72.3928 72.6621 72.8904 72.9867 73.2667 73.7039 73.9542 74.2472 74.3257 74.7485 74.9123 75.0048 75.1572 75.5587 75.6697 76.2405 76.3952 76.7681 77.0718 77.2847 77.4757 77.6430 77.7109 77.9044 78.1922 78.6148 79.1281 79.2174 79.2455 79.3585 79.4003 79.5102 79.6103 79.8509 79.9635 80.1541 80.3273 80.5209 80.7640 81.0903 81.1409 81.2419 81.4074 81.5654 81.6525 81.7124 81.9350 82.1116 82.2751 82.3616 82.4325 82.6643 82.7190 83.0736 83.3103 83.5908 83.8392 83.9187 84.0725 84.3589 84.4493 84.7165 84.8774 85.1047 85.3391 85.4880 85.6120 85.9368 85.9720 86.0717 86.2053 86.3888 86.5129 86.6316 86.7924 86.9563 87.2028 87.3593 87.5442 87.6631 88.0924 88.3850 88.5258 88.5767 88.8167 88.8559 89.1842 89.2392 89.3589 89.6292 89.6942 89.7877 90.2958 90.3658 90.5607 90.5942 90.7061 90.8774 91.0700 91.4297 91.5082 91.6761 91.8808 92.0149 92.5396 92.9031 92.9397 93.0170 93.1888 93.4336 93.6335 93.8175 93.9623 94.1222 94.2664 94.3460 94.5521 94.8037 94.8839 95.0014 95.1243 95.2030 95.2460 95.5449 95.5713 96.1396 96.4071 96.5749 96.8252 96.8597 97.0412 97.3265 97.3932 97.7111 97.7892 97.8870 98.0959 98.3182 98.4348 98.6645 98.8471 99.2251 99.3332 99.5201 99.7486 100.1533 100.2372 100.3618 100.4611 100.5519 100.7649 100.9031 101.0305 101.2516 101.4191 101.7040 101.7941 101.9160 102.3463 102.5673 102.6952 103.0983 103.1841 103.4132 103.5266 103.6594 103.7290 104.1056 104.1598 104.3388 104.6991 105.2451 105.5561 105.7145 105.8600 105.9417 106.1360 106.3020 106.4822 106.5888 106.6908 107.1925 107.3356 107.5301 107.8823 108.0646 108.2332 108.3152 108.5855 108.6341 108.8647 109.2409 109.3866 109.7443 110.0262 110.0895 110.4032 110.4487 110.6030 110.9489 111.1494 111.2360 111.4756 111.5157 111.8141 111.9046 112.4331 112.7381 112.9596 113.1127 113.1837 113.2203 113.3365 113.5123 113.7509 113.8700 114.1429 114.2475 114.3243 114.4795 114.7520 114.7951 114.8424 115.2342 115.2976 115.4405 115.4921 115.7167 115.8902 115.9997 116.1541 116.2818 116.3237 116.6547 116.6791 116.8955 116.9283 117.0054 117.2462 117.3891 117.6930 117.8467 118.1790 118.3439 118.6804 118.7049 118.9210 119.2987 119.3804 119.8051 120.0071 120.0793 120.3222 120.5029 120.9831 121.1251 121.6189 122.1181 122.2691 122.3250 122.6500 122.8189 122.9149 123.4241 123.5326 123.9160 124.0355 124.1657 124.5609 125.4490 125.7403 125.7812 126.0018 126.0688 127.0263 127.3706 128.0992 128.1575 128.3430 128.4282 128.5951 128.7439 129.0537 129.1481 129.1534 129.3686 129.5243 129.8343 130.0472 130.1221 130.6845 130.9504 131.0951 131.9138 131.9837 132.2093 132.6726 132.8731 133.0804 133.3093 133.4043 133.6859 134.0086 134.0548 134.1608 134.1982 134.2723 134.5908 134.7410 134.9237 135.0458 135.1820 135.2746 135.6592 135.9138 136.3533 136.9334 136.9581 138.0483 138.4182 138.8094 139.1007 139.6136 140.1950 140.9828 141.0868 141.2432 141.5582 141.7017 141.8973 141.9718 142.5214 142.6314 142.6797 142.8093 143.0215 143.1302 143.3258 143.6688 143.9597 144.2113 144.5122 144.6741 145.1507 145.4674 145.6885 145.7651 145.8604 145.9930 146.0933 146.8200 147.3427 147.4334 147.6306 147.9230 148.0802 148.1947 148.4713 148.5043 148.5901 148.9196 148.9806 149.2063 149.2863 149.4172 149.5562 149.6111 149.6359 149.6749 149.9729 150.0386 150.1331 150.4152 150.6964 150.9425 151.3327 151.6239 151.9184 152.2464 152.6291 152.7784 152.8861 153.0610 153.2110 153.6285 153.9869 154.0864 154.2179 154.3235 154.4069 154.5208 154.7980 154.8676 155.3191 155.7601 156.1473 157.1254 157.1799 157.2205 157.3837 157.7730 158.0666 158.2712 158.4851 158.6613 159.0108 159.0970 159.1567 159.7859 159.8852 160.5516 160.8220 161.0176 161.3409 161.7787 162.9451 164.0657 164.7417 167.0745 167.8575 168.1789 168.7401 170.2564 172.0010 173.5750 174.6368 175.7764 178.7936 179.8566 181.2887 182.2666 183.8342 184.5405 186.4448 186.7803 187.1034 187.2138 188.3179 189.4196 189.5969 191.5622 192.1460 193.7729 195.3379 196.5631 196.5811 198.3320 199.1416 202.2955 203.1095 216.8119 228.1074 232.9318 246.7557 247.3126 260.0648 444.2239 525.8364 626.1513 629.0779 631.1529 636.4231 636.7911 637.7349 645.3937 645.7598 647.3344 647.7480 647.8119 648.8368 651.5923 888.3752 895.7173 1204.6772 1206.6520 1207.8944 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 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.431540 0.708621 -0.360000 -0.350248 -0.335978 -0.372859 -0.363167 0.277590 -0.321272 -0.343226 -0.320189 0.249552 0.154759 0.252451 -0.007366 -0.021923 -0.254617 -0.251918 0.057221 -0.250872 0.088203 0.097831 0.101577 0.101409 0.102420 0.101873 0.098693 0.087790 0.101395 0.078684 0.132299 0.144799 0.097448 0.094014 0.090717 0.096006 0.094741 0.091130 0.109105 0.093300 0.112191 0.078232 0.091120 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 S P O O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 16.4315 14.2914 8.3600 8.3502 8.3360 7.3729 7.3632 5.7224 6.3213 6.3432 6.3202 5.7504 5.8452 5.7475 6.0074 6.0219 6.2546 6.2519 5.9428 6.2509 0.9118 0.9022 0.8984 0.8986 0.8976 0.8981 0.9013 0.9122 0.8986 0.9213 0.8677 0.8552 0.9026 0.9060 0.9093 0.9040 0.9053 0.9089 0.8909 0.9067 0.8878 0.9218 0.9089 16.0000 15.0000 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4315 0.7086 -0.3600 -0.3502 -0.3360 -0.3729 -0.3632 0.2776 -0.3213 -0.3432 -0.3202 0.2496 0.1548 0.2525 -0.0074 -0.0219 -0.2546 -0.2519 0.0572 -0.2509 0.0882 0.0978 0.1016 0.1014 0.1024 0.1019 0.0987 0.0878 0.1014 0.0787 0.1323 0.1448 0.0974 0.0940 0.0907 0.0960 0.0947 0.0911 0.1091 0.0933 0.1122 0.0782 0.0911 2.0145 5.5320 2.1226 2.0583 2.0625 3.0628 3.0532 3.6456 3.9157 3.9319 3.9168 3.9519 3.8340 3.6813 4.1265 4.0879 3.9257 3.9393 3.8282 3.9189 1.0221 1.0034 1.0063 1.0085 1.0029 1.0059 1.0033 1.0201 1.0074 1.0053 1.0158 1.0076 1.0058 1.0129 1.0069 1.0052 1.0097 1.0069 0.9924 1.0154 1.0105 1.0067 1.0064 2.0145 5.5320 2.1226 2.0583 2.0625 3.0628 3.0532 3.6456 3.9157 3.9319 3.9168 3.9519 3.8340 3.6813 4.1265 4.0879 3.9257 3.9393 3.8282 3.9189 1.0221 1.0034 1.0063 1.0085 1.0029 1.0059 1.0033 1.0201 1.0074 1.0053 1.0158 1.0076 1.0058 1.0129 1.0069 1.0052 1.0097 1.0069 0.9924 1.0154 1.0105 1.0067 1.0064 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.8968 1.2813 1.0511 1.1487 0.7892 0.8694 0.8507 1.4181 1.5319 1.4332 1.5135 0.9221 0.8998 0.9258 0.9634 0.9870 0.9950 0.9940 0.9878 0.9926 0.9873 0.9969 0.9851 0.9952 0.9649 0.9726 0.9974 1.3849 1.3620 0.9982 1.0015 0.9852 0.9872 0.9850 0.9851 0.9844 0.9886 0.9686 0.9783 0.9953 0.9847 0.9748 0.9870 0 1 1 2 1 3 1 4 2 12 3 13 4 18 5 11 5 14 6 11 6 15 7 8 7 9 7 10 7 11 8 20 8 21 8 22 9 23 9 24 9 25 10 26 10 27 10 28 12 16 12 17 12 29 13 14 13 15 14 30 15 31 16 32 16 33 16 34 17 35 17 36 17 37 18 19 18 38 18 39 19 40 19 41 19 42 -0.022889433 -1584.208596942605 -15.21327 15.71120 0.49793 -8.95381 8.29774 -0.65608 -13.02018 10.84550 -2.17468 2.32542 5.91076