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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N C C C 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 H H H H H H H H H H 1 2 2 2 3 3 4 4 4 4 4 4 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.6208,2.2796,.5478;.8795,-1.5555,-.1387;.7921,.9557,1.2084;-.0608,-.5773,2.614;-1.8825,1.5597,-.901;-1.386,1.058,1.7571;1.2352,-2.9245,-.5169;2.7825,-2.9417,-.5263;3.1291,-1.7027,.2419;1.9608,-.9782,.4063;.6259,-3.1959,-1.8744;.6709,-3.8398,.5547;4.3262,-1.2081,.7247;1.9544,.2284,1.0829;4.3309,.0199,1.3834;3.1511,.7312,1.5689;-3.2223,1.1543,-1.3079;-.7764,1.2395,-1.8001;-3.7435,-.1351,-.6872;-.6403,2.2247,-2.9551;-2.8273,-1.3393,-.8454;-.3083,3.6539,-2.5409;-.2146,.3961,1.9091;-3.4241,-2.6079,-.2563;1.0408,3.8015,-1.8516;-2.5125,.5783,2.5471;3.1793,-2.8975,-1.5441;3.1717,-3.851,-.0667;.8943,-4.1995,-2.2046;.9906,-2.4895,-2.6211;-.4636,-3.1372,-1.8427;-.4139,-3.7395,.6247;1.1013,-3.6206,1.5338;.8973,-4.8794,.3167;5.2473,-1.7606,.5908;5.2581,.425,1.765;3.1563,1.6797,2.0907;-3.2064,1.053,-2.396;-3.9221,1.9643,-1.0898;-.9222,.2331,-2.2003;.1484,1.2042,-1.2291;-3.9558,.0272,.3725;-4.7111,-.3475,-1.1534;.1447,1.8483,-3.6189;-1.5615,2.2205,-3.5455;-1.8687,-1.1379,-.3609;-2.6067,-1.4972,-1.9058;-.3231,4.284,-3.4339;-1.0969,4.0455,-1.892;-3.6241,-2.493,.8112;-2.7489,-3.4574,-.3732;-4.3668,-2.8686,-.741;1.8488,3.4153,-2.4762;1.0765,3.2684,-.9005;1.2618,4.8488,-1.6421;-3.3564,1.2411,2.383;-2.2751,.5973,3.6105;-2.8084,-.435,2.2736; 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 1628 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 206 Dim 1265 ENuc 2858.3787018260 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 5.285e-06 Time for diagonalization 0.551 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.268 sec Total time needed 0.826 sec 16 8 8 8 7 7 6 6 6 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 1 1 1 1 1 1 1 1 1 1 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.6208,2.2796,.5478;.8795,-1.5555,-.1387;.7921,.9557,1.2084;-.0608,-.5773,2.614;-1.8825,1.5597,-.901;-1.386,1.058,1.7571;1.2352,-2.9245,-.5169;2.7825,-2.9417,-.5263;3.1291,-1.7027,.2419;1.9608,-.9782,.4063;.6259,-3.1959,-1.8744;.6709,-3.8398,.5547;4.3262,-1.2081,.7247;1.9544,.2284,1.0829;4.3309,.0199,1.3834;3.1511,.7312,1.5689;-3.2223,1.1543,-1.3079;-.7764,1.2395,-1.8001;-3.7435,-.1351,-.6872;-.6403,2.2247,-2.9551;-2.8273,-1.3393,-.8454;-.3083,3.6539,-2.5409;-.2146,.3961,1.9091;-3.4241,-2.6079,-.2563;1.0408,3.8015,-1.8516;-2.5125,.5783,2.5471;3.1793,-2.8975,-1.5441;3.1717,-3.851,-.0667;.8943,-4.1995,-2.2046;.9906,-2.4895,-2.6211;-.4636,-3.1372,-1.8427;-.4139,-3.7395,.6247;1.1013,-3.6206,1.5338;.8973,-4.8794,.3167;5.2473,-1.7606,.5908;5.2581,.425,1.765;3.1563,1.6797,2.0907;-3.2064,1.053,-2.396;-3.9221,1.9643,-1.0898;-.9222,.2331,-2.2003;.1484,1.2042,-1.2291;-3.9558,.0272,.3725;-4.7111,-.3475,-1.1534;.1447,1.8483,-3.6189;-1.5615,2.2205,-3.5455;-1.8688,-1.1379,-.3609;-2.6067,-1.4972,-1.9058;-.3231,4.284,-3.4339;-1.0969,4.0455,-1.892;-3.6241,-2.493,.8112;-2.7489,-3.4574,-.3732;-4.3668,-2.8686,-.741;1.8488,3.4153,-2.4762;1.0765,3.2684,-.9005;1.2618,4.8488,-1.6421;-3.3564,1.2411,2.383;-2.2751,.5973,3.6105;-2.8084,-.435,2.2736; 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" 348.29059999999976 AuxInfo=1/0/N:24,25,11,12,26,21,22,19,20,15,13,16,17,18,8,9,14,10,23,7,6,5,4,3,2,1/E:(1,2)(3,4)(6,7)(8,9)(13,14)/CRV:10.3,11.3,12.3,16.3,17.3,18.3,19.3,23.1/rA:58nSOOO1NNCCC3C3CCC3C3C3C3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s2;s7;s8;s2s9;s7;s7;s9;s3s10;s13;s14s15;s5;s5;s17;s18;s19;s20;s3s4s6;s21;s22;s6;s8;s8;s11;s11;s11;s12;s12;s12;s13;s15;s16;s17;s17;s18;s18;s19;s19;s20;s20;s21;s21;s22;s22;s24;s24;s24;s25;s25;s25;s26;s26;s26;/rC:-1.6208,2.2796,.5478;.8795,-1.5555,-.1387;.7921,.9557,1.2084;-.0608,-.5773,2.614;-1.8825,1.5597,-.901;-1.386,1.058,1.7571;1.2352,-2.9245,-.5169;2.7825,-2.9417,-.5263;3.1291,-1.7027,.2419;1.9608,-.9782,.4063;.6259,-3.1959,-1.8744;.6709,-3.8398,.5547;4.3262,-1.2081,.7247;1.9544,.2284,1.0829;4.3309,.0199,1.3834;3.1511,.7312,1.5689;-3.2223,1.1543,-1.3079;-.7764,1.2395,-1.8001;-3.7435,-.1351,-.6872;-.6403,2.2247,-2.9551;-2.8273,-1.3393,-.8454;-.3083,3.6539,-2.5409;-.2146,.3961,1.9091;-3.4241,-2.6079,-.2563;1.0408,3.8015,-1.8516;-2.5125,.5783,2.5471;3.1793,-2.8975,-1.5441;3.1717,-3.851,-.0667;.8943,-4.1995,-2.2046;.9906,-2.4895,-2.6211;-.4636,-3.1372,-1.8427;-.4139,-3.7395,.6247;1.1013,-3.6206,1.5338;.8973,-4.8794,.3167;5.2473,-1.7606,.5908;5.2581,.425,1.765;3.1563,1.6797,2.0907;-3.2064,1.053,-2.396;-3.9221,1.9643,-1.0898;-.9222,.2331,-2.2003;.1484,1.2042,-1.2291;-3.9558,.0272,.3725;-4.7111,-.3475,-1.1534;.1447,1.8483,-3.6189;-1.5615,2.2205,-3.5455;-1.8687,-1.1379,-.3609;-2.6067,-1.4972,-1.9058;-.3231,4.284,-3.4339;-1.0969,4.0455,-1.892;-3.6241,-2.493,.8112;-2.7489,-3.4574,-.3732;-4.3668,-2.8686,-.741;1.8488,3.4153,-2.4762;1.0765,3.2684,-.9005;1.2618,4.8488,-1.6421;-3.3564,1.2411,2.383;-2.2751,.5973,3.6105;-2.8084,-.435,2.2736; 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 3343 GEPOL Volume 2754.1329 GEPOL Surface-area 1539.3584 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.90860085 2858.37870183 -4373.28730268 -7756.29727688 3383.00997420 -0.03170381 -3024.01651070 1509.10790984 2.00384379 103.000307143937 103.000307143937 206.000614287875 -129.024281528228 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 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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 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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13.2829 13.3148 13.4801 13.4895 13.6060 13.6762 13.7400 13.7828 13.8932 14.0064 14.0401 14.1383 14.2477 14.3224 14.3474 14.4207 14.5454 14.5675 14.6138 14.7158 14.7368 14.8290 14.8750 15.0037 15.0835 15.1395 15.1705 15.2722 15.3595 15.3894 15.4508 15.6203 15.6497 15.6930 15.7836 15.8165 15.9617 16.0715 16.2432 16.3312 16.3665 16.4075 16.5247 16.6452 16.7406 16.8294 16.9266 17.0179 17.1403 17.2806 17.3713 17.4767 17.5137 17.6813 17.7274 17.8109 18.0263 18.1574 18.2232 18.2525 18.4678 18.6920 18.7213 18.8417 18.9049 19.0692 19.2854 19.3978 19.4838 19.6481 19.7856 19.9581 20.0917 20.2381 20.4322 20.5755 20.6679 20.7720 20.8360 21.1820 21.2288 21.3312 21.5126 21.5901 21.6753 21.9251 21.9623 22.2598 22.3669 22.4445 22.5106 22.6806 22.8220 22.9620 23.1833 23.4071 23.5174 23.6596 23.7512 23.8974 23.9842 24.1149 24.3516 24.4713 24.5128 24.6774 24.7234 25.1148 25.1476 25.2263 25.3876 25.4191 25.5899 25.7624 25.8645 26.1250 26.1472 26.3041 26.3735 26.5430 26.6746 26.7296 26.8348 27.0343 27.1529 27.2406 27.3407 27.4063 27.5772 27.7044 27.8027 27.9619 28.0766 28.2080 28.3548 28.4771 28.6978 28.8495 28.9297 29.0486 29.1779 29.2032 29.3657 29.3883 29.6222 29.7603 29.8099 29.9654 30.0638 30.2414 30.3001 30.3953 30.5111 30.6027 30.7708 30.8804 31.0690 31.1237 31.2395 31.4935 31.5154 31.5896 31.8119 31.9541 32.0870 32.1945 32.2398 32.2847 32.4560 32.6146 32.7053 32.8084 32.9111 33.0615 33.2194 33.3486 33.3843 33.5073 33.6721 33.7733 33.9704 34.0207 34.1063 34.1789 34.3554 34.5524 34.7752 34.8061 35.0191 35.1150 35.2017 35.4623 35.5220 35.6987 35.8115 35.8201 35.8483 35.9183 36.0323 36.2056 36.2881 36.3477 36.4798 36.6383 36.7489 36.8838 36.9500 37.1735 37.3286 37.3653 37.5653 37.6304 37.7095 37.8762 38.0100 38.2671 38.3496 38.4671 38.5355 38.6629 38.6949 38.8611 38.9575 38.9991 39.2575 39.3812 39.5100 39.6032 39.7409 39.8392 40.0386 40.2507 40.4102 40.5433 40.6985 40.9497 40.9987 41.1473 41.2247 41.3202 41.6045 41.6627 41.7038 41.8001 41.8594 41.9210 41.9987 42.2111 42.2298 42.4078 42.4321 42.5143 42.6317 42.6957 42.8636 42.9197 43.0300 43.1099 43.2560 43.3837 43.4693 43.5952 43.7631 43.8106 43.9505 44.1550 44.1879 44.3476 44.3800 44.5298 44.6330 44.7987 44.9869 45.1293 45.1827 45.2553 45.4616 45.6402 45.7422 45.8106 45.9228 46.0599 46.1819 46.2912 46.3490 46.5230 46.6340 46.7455 46.8587 46.9639 47.0138 47.2110 47.3159 47.3520 47.4201 47.5461 47.7048 47.8670 48.1104 48.2283 48.3728 48.4535 48.5090 48.7607 48.8992 49.0571 49.2046 49.3951 49.5540 49.5747 49.7559 49.9662 50.1327 50.2036 50.4876 50.5326 50.5986 50.8467 50.9111 51.0418 51.2965 51.4600 51.6516 51.8644 52.0062 52.3020 52.4856 52.7230 53.2012 53.2132 53.8334 53.9213 54.1731 54.2365 54.4623 54.8154 54.9255 55.1059 55.3974 55.6472 55.9632 56.4241 56.5604 56.7567 57.0929 57.3776 57.6279 57.8557 58.1761 58.2324 58.5556 58.6565 58.7862 58.8637 59.0639 59.1132 59.2958 59.4474 59.5539 59.7322 59.9101 60.0070 60.1842 60.4286 60.6389 61.0589 61.2031 61.4764 61.6532 61.9427 61.9922 62.2557 62.5766 62.6564 62.7243 63.0993 63.3006 63.5519 63.7451 64.0316 64.1965 64.3978 64.6417 64.7138 64.8415 65.1591 65.4932 65.7681 65.9351 66.3677 66.6456 66.8155 67.2432 67.3525 67.6329 68.1161 68.2631 68.4615 68.9514 69.0019 69.0547 69.2387 69.5009 69.8851 70.1286 70.4089 70.6543 70.6916 70.8104 71.1156 71.2711 71.3486 71.4316 71.7903 71.8790 72.4446 72.4662 72.6390 72.8325 72.9711 73.2053 73.3560 73.4501 73.6078 73.7166 73.8447 73.9937 74.1699 74.3917 74.4903 74.6730 74.8771 74.8866 75.0685 75.3461 75.4212 75.7359 75.9515 76.0637 76.2286 76.4423 76.5788 76.7383 76.8622 77.0005 77.1420 77.2497 77.6434 77.7141 77.8909 78.1031 78.1699 78.3238 78.5726 78.6613 78.8906 78.9867 79.1176 79.2357 79.4830 79.5685 79.7416 79.7763 79.9029 80.0371 80.0684 80.2400 80.3828 80.5737 80.7659 80.9374 81.1945 81.2884 81.3450 81.4502 81.4981 81.6512 81.7002 81.7944 81.8804 82.1195 82.1914 82.3820 82.5420 82.5724 82.6843 82.8109 83.0520 83.2126 83.3475 83.3844 83.4394 83.7434 83.8544 84.0557 84.1848 84.2614 84.4584 84.6781 84.8815 84.9763 84.9936 85.2172 85.2458 85.2886 85.4563 85.5306 85.7137 85.7654 85.9389 86.0816 86.2152 86.2689 86.3308 86.5690 86.7176 86.8771 86.9515 87.0691 87.1092 87.3381 87.3996 87.5804 87.7520 87.8467 87.9498 87.9975 88.0621 88.1405 88.3480 88.4085 88.4966 88.7869 88.8008 88.9365 89.0794 89.1327 89.2091 89.3483 89.4839 89.5268 89.7333 89.8118 89.9692 89.9806 90.1177 90.1543 90.2595 90.3760 90.4572 90.5578 90.6845 90.7572 90.8952 91.0585 91.1140 91.3969 91.4693 91.5450 91.7937 91.9350 92.0643 92.1437 92.1938 92.3518 92.4412 92.5460 92.7195 92.8250 92.9152 92.9916 93.2161 93.2962 93.3793 93.4147 93.5587 93.6395 93.8421 93.8505 94.0742 94.1798 94.3141 94.5110 94.5645 94.6855 94.9177 94.9463 95.0737 95.2842 95.4181 95.5137 95.5713 95.8062 95.9649 95.9975 96.2139 96.3692 96.4937 96.6812 96.7629 96.8131 96.9179 97.1354 97.2824 97.3749 97.5468 97.7148 97.8123 97.9413 98.0419 98.1516 98.2516 98.3090 98.4911 98.8321 99.0681 99.1752 99.3089 99.4683 99.6027 99.7557 99.8290 99.9100 100.0416 100.1661 100.3699 100.4583 100.6572 100.7421 100.9719 101.1638 101.3014 101.3481 101.5018 101.7006 101.7627 101.9442 102.0676 102.1780 102.4336 102.6478 102.7330 102.8582 103.0041 103.0530 103.1790 103.3482 103.4743 103.6763 103.7836 104.0118 104.0947 104.1361 104.2758 104.4579 104.4988 104.7937 105.0634 105.2746 105.4171 105.4866 105.5983 105.6779 105.7798 105.9086 106.0930 106.1603 106.1858 106.2926 106.4606 106.5876 106.8523 107.0693 107.1848 107.4812 107.7425 107.9032 108.1576 108.1902 108.3519 108.5290 108.7577 108.8646 109.0727 109.1094 109.1631 109.3781 109.4324 109.5319 109.7114 109.9243 109.9722 110.0531 110.3123 110.3632 110.6955 110.7512 110.9188 111.0124 111.0665 111.2313 111.3915 111.4841 111.5850 111.6876 111.9513 112.0061 112.0640 112.1979 112.3258 112.4381 112.7114 112.7892 112.8581 112.9383 113.0553 113.1885 113.3198 113.3839 113.6158 113.9349 114.0365 114.0441 114.2299 114.3516 114.4411 114.6493 114.7428 114.8282 114.8566 115.1642 115.1761 115.3477 115.3949 115.4828 115.6670 115.7511 115.8717 116.0315 116.2799 116.3229 116.3726 116.4454 116.5367 116.6520 116.7485 116.8819 116.9489 117.0676 117.1492 117.2162 117.2658 117.5106 117.5426 117.6890 117.7696 117.8202 118.0845 118.1793 118.3087 118.4750 118.4968 118.7938 118.8906 119.0659 119.1593 119.2294 119.3545 119.5624 119.6942 120.0073 120.2449 120.3417 120.5170 120.6671 120.8303 120.8876 121.0257 121.0769 121.3578 121.5586 121.7951 121.9810 122.0010 122.2360 122.3340 122.6008 122.6851 123.0598 123.1416 123.4177 123.5415 123.6030 123.6836 123.8878 123.9465 124.1643 124.5360 124.6994 124.7977 125.1682 125.2669 125.4663 125.6945 125.7469 126.0367 126.3113 126.4083 126.7224 126.8459 127.1729 127.5990 127.7741 127.8277 128.1923 128.7154 128.7772 128.9505 129.2148 129.2657 129.4511 129.6708 129.9143 129.9877 130.0782 130.1755 130.3143 130.5578 130.6248 130.7634 130.7682 131.0356 131.2544 131.3925 131.5456 131.6838 131.8047 131.9529 132.0394 132.2017 132.3303 132.6133 132.6896 132.7909 133.2006 133.2874 133.4263 133.7461 133.8888 134.1458 134.3116 134.4439 134.6718 134.7848 134.9434 135.1172 135.3716 135.5054 136.0474 136.1630 136.4782 136.7346 136.7962 137.1161 137.2703 137.2968 137.3927 137.6212 137.8206 138.1200 138.4327 138.8305 138.9541 139.1430 139.4405 139.5258 139.7871 139.8874 140.0056 140.6710 140.7160 141.0462 141.2562 141.4062 141.5099 141.7036 141.7955 142.0887 142.2769 142.5875 142.7457 142.9071 143.4115 143.6076 144.1546 144.2069 144.3485 144.4196 144.9325 145.0391 145.0964 145.2160 145.3622 145.4992 145.6919 145.8121 145.9677 146.1672 146.2696 146.3517 146.5729 146.7536 146.8469 147.0188 147.2662 147.6691 147.9096 148.0169 148.1389 148.3017 148.6363 148.8432 148.9314 149.0785 149.0950 149.1949 149.4070 149.6970 149.8582 150.0326 150.2160 150.3549 150.5633 150.6676 150.8325 150.8774 150.9919 151.2393 151.3789 151.5413 151.7296 151.7940 151.9162 152.0102 152.1582 152.4282 152.6561 153.0003 153.2848 153.5759 153.7786 153.9043 154.0031 154.3628 154.4683 154.6366 154.6937 154.7252 155.1143 155.2637 155.3400 155.5810 155.6069 155.7895 156.0024 156.3628 156.5166 156.7137 156.7487 157.1428 157.3207 157.4548 157.9285 157.9879 158.2031 158.2617 158.3872 158.6903 158.9056 159.0276 159.2818 159.4230 159.7374 159.8381 160.1015 160.3942 160.4433 160.5902 160.9748 161.3372 161.5500 161.9655 162.5317 163.2723 163.4477 163.6397 163.9425 164.3807 164.5580 165.3798 166.1553 167.6602 168.2013 169.3799 170.3842 172.3809 172.9976 176.3010 177.4639 177.6357 178.6116 180.9801 182.2697 186.4446 187.0554 188.0547 188.9016 189.4410 189.7181 190.7222 192.6176 193.4844 193.7108 194.4228 195.9655 196.4420 196.9578 198.4164 203.8740 205.2465 207.1252 207.6599 208.5832 251.6910 255.7316 263.0736 554.2326 617.8774 624.7172 633.0896 633.5753 634.8446 639.4617 639.8025 640.3570 641.1299 641.3588 643.3131 643.6532 645.1958 645.3138 646.8435 647.0410 647.3097 647.9594 651.2658 657.3165 894.4673 898.4528 1199.6545 1212.4843 1217.4184 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 45 46 47 48 49 50 51 52 53 54 55 56 57 S O O O N N C C C 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 H H H H H H H H H H 0.014063 -0.372544 -0.321689 -0.510837 -0.142464 -0.142212 0.363359 -0.111915 -0.096448 0.296042 -0.315919 -0.333781 -0.193457 0.104159 -0.146413 -0.232338 -0.100425 -0.079304 -0.134332 -0.133683 -0.067276 -0.117314 0.480244 -0.288454 -0.263282 -0.197247 0.092395 0.100279 0.114151 0.101656 0.097362 0.100166 0.110871 0.107284 0.152094 0.158675 0.150112 0.097724 0.103295 0.104508 0.084377 0.077313 0.084378 0.075057 0.073805 0.004917 0.079792 0.074513 0.056417 0.084740 0.082311 0.092589 0.082876 0.062793 0.093796 0.103729 0.127664 0.111831 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 S O O O N N C C C 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 H H H H H H H H H H 15.9859 8.3725 8.3217 8.5108 7.1425 7.1422 5.6366 6.1119 6.0964 5.7040 6.3159 6.3338 6.1935 5.8958 6.1464 6.2323 6.1004 6.0793 6.1343 6.1337 6.0673 6.1173 5.5198 6.2885 6.2633 6.1972 0.9076 0.8997 0.8858 0.8983 0.9026 0.8998 0.8891 0.8927 0.8479 0.8413 0.8499 0.9023 0.8967 0.8955 0.9156 0.9227 0.9156 0.9249 0.9262 0.9951 0.9202 0.9255 0.9436 0.9153 0.9177 0.9074 0.9171 0.9372 0.9062 0.8963 0.8723 0.8882 16.0000 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 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0141 -0.3725 -0.3217 -0.5108 -0.1425 -0.1422 0.3634 -0.1119 -0.0964 0.2960 -0.3159 -0.3338 -0.1935 0.1042 -0.1464 -0.2323 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1.0029 1.0174 1.0140 1.0145 1.0241 1.0032 1.0121 1.0153 0.9984 1.0048 1.0029 1.0027 1.0094 1.0053 1.0096 0.9999 0.9821 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.1794 0.9449 0.7939 1.1135 0.8369 1.1185 1.8310 0.8864 0.8603 1.2625 0.9004 0.9533 0.9369 0.9551 0.9572 0.9893 1.0059 1.3386 1.3835 1.3332 0.9861 0.9889 0.9942 0.9913 0.9786 0.9892 1.4268 0.9832 1.4404 1.4085 0.9894 0.9804 0.9333 0.9989 1.0134 0.9584 0.9970 0.9985 0.9249 1.0080 0.9993 0.9357 1.0112 1.0068 0.9314 0.9901 1.0021 0.9318 1.0070 1.0057 0.9944 1.0017 1.0025 0.9944 0.9882 0.9986 0.9811 0.9798 0.9797 0 4 0 5 1 6 1 9 2 13 2 22 3 22 4 16 4 17 5 22 5 25 6 7 6 10 6 11 7 8 7 26 7 27 8 9 8 12 9 13 10 28 10 29 10 30 11 31 11 32 11 33 12 14 12 34 13 15 14 15 14 35 15 36 16 18 16 37 16 38 17 19 17 39 17 40 18 20 18 41 18 42 19 21 19 43 19 44 20 23 20 45 20 46 21 24 21 47 21 48 23 49 23 50 23 51 24 52 24 53 24 54 25 55 25 56 25 57 -0.036466061 -1514.945066915512 -15.02674 14.71901 -0.30773 -9.73288 8.79445 -0.93843 -20.36010 18.37228 -1.98782 2.21963 5.64185