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:-1.3727,2.2932,.5865;1.3126,-1.7228,-.2118;.3683,.291,1.5988;2.2778,1.0486,.6898;-2.067,1.562,-.7448;.3411,2.2041,.4145;1.9398,-2.8978,-.8294;2.3055,-3.8342,.3491;1.9948,-3.0047,1.5557;1.4251,-1.8199,1.1202;3.1691,-2.4059,-1.568;.9217,-3.5126,-1.7663;2.1544,-3.2468,2.9068;1.006,-.8563,2.0221;1.7331,-2.2822,3.8189;1.1665,-1.0925,3.3784;-1.9731,.1003,-.8157;-1.8621,2.2113,-2.0437;-2.6873,-.6096,.3228;-2.2489,3.6777,-2.0944;-2.4242,-2.1133,.3385;-2.0985,4.2356,-3.5063;1.0869,1.1689,.876;-2.8512,-2.839,-.9296;-2.4341,5.7167,-3.5877;1.043,3.226,-.3567;3.3542,-4.1339,.3081;1.7107,-4.7504,.3317;2.9049,-1.6771,-2.3356;3.6684,-3.2423,-2.058;3.8846,-1.9449,-.8849;.6229,-2.8119,-2.5472;.0301,-3.834,-1.2257;1.351,-4.3895,-2.2518;2.5934,-4.1733,3.2535;1.8483,-2.4535,4.8802;.8378,-.345,4.0891;-.9284,-.2265,-.8849;-2.4371,-.1882,-1.7602;-2.4848,1.6681,-2.7583;-.8262,2.0849,-2.3844;-2.376,-.1911,1.2817;-3.7622,-.4249,.2379;-3.2838,3.7945,-1.761;-1.6338,4.2683,-1.4123;-2.9499,-2.546,1.1929;-1.3607,-2.2923,.5198;-1.0735,4.0751,-3.8529;-2.7424,3.6765,-4.1908;-2.2733,-2.5227,-1.7992;-3.9053,-2.66,-1.1525;-2.7163,-3.9168,-.8289;-3.4586,5.9096,-3.265;-2.3341,6.0924,-4.6067;-1.7726,6.3085,-2.9526;.382,4.0764,-.489;1.3389,2.8604,-1.34;1.9294,3.5731,.1724; 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 2772.9683435654 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 4.865e-06 Time for diagonalization 0.556 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.271 sec Total time needed 0.834 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:-1.3727,2.2932,.5865;1.3126,-1.7228,-.2118;.3683,.291,1.5988;2.2778,1.0486,.6898;-2.067,1.562,-.7448;.3411,2.2041,.4145;1.9398,-2.8978,-.8294;2.3055,-3.8342,.3491;1.9948,-3.0047,1.5557;1.4251,-1.8199,1.1202;3.1691,-2.4059,-1.568;.9217,-3.5126,-1.7663;2.1544,-3.2468,2.9068;1.006,-.8563,2.0221;1.7331,-2.2822,3.8189;1.1665,-1.0925,3.3784;-1.9731,.1003,-.8157;-1.8621,2.2113,-2.0437;-2.6873,-.6096,.3228;-2.2489,3.6777,-2.0944;-2.4242,-2.1133,.3385;-2.0985,4.2356,-3.5063;1.0869,1.1689,.876;-2.8512,-2.839,-.9296;-2.4341,5.7167,-3.5877;1.043,3.226,-.3567;3.3542,-4.1339,.3081;1.7107,-4.7504,.3317;2.9049,-1.6771,-2.3356;3.6684,-3.2423,-2.058;3.8846,-1.9449,-.8849;.6229,-2.8119,-2.5472;.0301,-3.834,-1.2257;1.351,-4.3895,-2.2518;2.5934,-4.1733,3.2535;1.8483,-2.4535,4.8802;.8378,-.345,4.0891;-.9284,-.2265,-.8849;-2.4371,-.1882,-1.7602;-2.4848,1.6681,-2.7583;-.8262,2.0849,-2.3844;-2.376,-.1911,1.2817;-3.7622,-.4249,.2379;-3.2838,3.7945,-1.761;-1.6338,4.2683,-1.4123;-2.9499,-2.546,1.1929;-1.3607,-2.2923,.5198;-1.0735,4.0751,-3.8528;-2.7424,3.6765,-4.1908;-2.2733,-2.5227,-1.7992;-3.9053,-2.66,-1.1525;-2.7163,-3.9168,-.8289;-3.4586,5.9096,-3.265;-2.3341,6.0924,-4.6067;-1.7726,6.3085,-2.9526;.382,4.0764,-.489;1.3389,2.8604,-1.34;1.9294,3.5731,.1724; 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:-1.3727,2.2932,.5865;1.3126,-1.7228,-.2118;.3683,.291,1.5988;2.2778,1.0486,.6898;-2.067,1.562,-.7448;.3411,2.2041,.4145;1.9398,-2.8978,-.8294;2.3055,-3.8342,.3491;1.9948,-3.0047,1.5557;1.4251,-1.8199,1.1202;3.1691,-2.4059,-1.568;.9217,-3.5126,-1.7663;2.1544,-3.2468,2.9068;1.006,-.8563,2.0221;1.7331,-2.2822,3.8189;1.1665,-1.0925,3.3784;-1.9731,.1003,-.8157;-1.8621,2.2113,-2.0437;-2.6873,-.6096,.3228;-2.2489,3.6777,-2.0944;-2.4242,-2.1133,.3385;-2.0985,4.2356,-3.5063;1.0869,1.1689,.876;-2.8512,-2.839,-.9296;-2.4341,5.7167,-3.5877;1.043,3.226,-.3567;3.3542,-4.1339,.3081;1.7107,-4.7504,.3317;2.9049,-1.6771,-2.3356;3.6684,-3.2423,-2.058;3.8846,-1.9449,-.8849;.6229,-2.8119,-2.5472;.0301,-3.834,-1.2257;1.351,-4.3895,-2.2518;2.5934,-4.1733,3.2535;1.8483,-2.4535,4.8802;.8378,-.345,4.0891;-.9284,-.2265,-.8849;-2.4371,-.1882,-1.7602;-2.4848,1.6681,-2.7583;-.8262,2.0849,-2.3844;-2.376,-.1911,1.2817;-3.7622,-.4249,.2379;-3.2838,3.7945,-1.761;-1.6338,4.2683,-1.4123;-2.9499,-2.546,1.1929;-1.3607,-2.2923,.5198;-1.0735,4.0751,-3.8529;-2.7424,3.6765,-4.1908;-2.2733,-2.5227,-1.7992;-3.9053,-2.66,-1.1525;-2.7163,-3.9168,-.8289;-3.4586,5.9096,-3.265;-2.3341,6.0924,-4.6067;-1.7726,6.3085,-2.9526;.382,4.0764,-.489;1.3389,2.8604,-1.34;1.9294,3.5731,.1724; 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 3375 GEPOL Volume 2762.8813 GEPOL Surface-area 1572.4682 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.91266462 2772.96834357 -4287.88100818 -7585.25241060 3297.37140241 -0.03283189 -3024.00213080 1509.08946618 2.00385875 103.000312276743 103.000312276743 206.000624553487 -129.012513096266 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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466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 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 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 1139 1140 1141 1142 1143 1144 1145 1146 1147 1148 1149 1150 1151 1152 1153 1154 1155 1156 1157 1158 1159 1160 1161 1162 1163 1164 1165 1166 1167 1168 1169 1170 1171 1172 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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13.1699 13.2133 13.3013 13.3169 13.4411 13.4942 13.5180 13.6270 13.7145 13.8089 13.9323 14.0421 14.1034 14.1922 14.2277 14.3519 14.4054 14.4611 14.5292 14.6057 14.6921 14.7678 14.8262 14.8791 14.9967 15.0318 15.1057 15.1287 15.1872 15.2692 15.3394 15.4099 15.4626 15.5950 15.6287 15.7359 15.8730 15.8975 15.9846 16.1389 16.2243 16.2570 16.3667 16.4915 16.5374 16.6806 16.6949 16.8537 16.9228 17.0360 17.1610 17.2442 17.3420 17.5709 17.6559 17.6761 17.8141 17.8579 18.0535 18.2542 18.2951 18.4042 18.4748 18.5332 18.6950 18.7219 18.9501 19.0897 19.1534 19.3859 19.4275 19.5570 19.7796 19.9078 20.1501 20.3050 20.4039 20.6154 20.7373 20.7864 20.9519 21.1501 21.2563 21.3251 21.5075 21.6640 21.7756 22.1638 22.2358 22.3753 22.4221 22.4754 22.5843 22.7072 22.8240 23.0165 23.1051 23.2228 23.4454 23.6023 23.6372 23.9238 24.0868 24.2685 24.3997 24.5709 24.6913 24.7991 24.8577 24.9865 25.1454 25.2440 25.2625 25.4573 25.6211 25.6698 25.7488 25.8919 26.1952 26.2918 26.4105 26.4637 26.6162 26.7548 26.9900 27.0582 27.2424 27.3994 27.5203 27.5842 27.6581 27.7864 27.9820 28.1342 28.2394 28.3795 28.5768 28.6475 28.7040 28.8310 29.0874 29.0974 29.1941 29.2524 29.3585 29.4131 29.5422 29.7200 29.7981 29.9428 29.9861 30.0844 30.2228 30.3087 30.4257 30.6358 30.6929 30.9500 31.0287 31.0980 31.2015 31.3235 31.5236 31.5690 31.7247 31.9536 32.1009 32.2679 32.3048 32.4134 32.5376 32.6311 32.7193 32.8540 33.0926 33.2119 33.3228 33.3888 33.4476 33.6114 33.8648 33.8868 33.9226 34.0572 34.1292 34.3482 34.4511 34.5284 34.6024 34.7392 34.8993 34.9486 35.0382 35.3076 35.5179 35.5968 35.6270 35.7594 35.8624 35.9690 36.1875 36.1984 36.3757 36.4292 36.5671 36.7098 36.7338 37.0644 37.2382 37.3184 37.3596 37.4968 37.7361 37.8554 38.0155 38.0922 38.1906 38.3188 38.3985 38.5552 38.8615 38.8978 38.9443 39.1505 39.1763 39.4426 39.5475 39.5911 39.6978 39.7384 39.9853 40.0726 40.2397 40.3681 40.4203 40.5897 40.7224 40.7926 40.8741 41.0575 41.1091 41.1600 41.3578 41.4844 41.6500 41.7237 41.8387 41.8911 42.0337 42.1530 42.2012 42.3117 42.4929 42.6269 42.7143 42.8198 42.9116 42.9701 43.1997 43.2566 43.2828 43.3674 43.5563 43.6272 43.7615 43.8252 43.8584 43.9898 44.0708 44.3258 44.4047 44.5936 44.6527 44.7060 44.8679 44.9010 45.0738 45.1326 45.3190 45.3880 45.4890 45.5767 45.6321 45.7222 45.9635 46.1329 46.2965 46.3788 46.4095 46.5589 46.6598 46.7126 46.8155 46.9858 47.1603 47.1758 47.3739 47.4368 47.5648 47.8259 47.8862 48.0639 48.1234 48.4443 48.5464 48.5667 48.7756 48.9876 49.1620 49.2762 49.3847 49.3954 49.4777 49.6491 49.9896 50.1151 50.4171 50.5246 50.6180 50.8702 50.9116 51.0444 51.3687 51.4582 51.6517 51.9575 52.0062 52.2170 52.7560 52.8299 53.0033 53.3131 53.4474 53.9726 54.0360 54.1526 54.6048 54.8539 55.1431 55.4719 55.6060 55.9292 56.3060 56.6583 56.7206 57.1665 57.2790 57.4901 57.5175 57.7179 57.9322 58.1116 58.2459 58.4148 58.5162 58.6148 59.1049 59.4392 59.5534 59.7468 59.9029 59.9448 60.1578 60.2978 60.4351 60.6741 60.8493 61.1010 61.2599 61.5057 61.6533 61.9072 61.9995 62.1258 62.3366 62.6203 63.0739 63.2802 63.6712 63.9860 64.0620 64.3156 64.4188 64.6609 64.7575 64.9397 65.0526 65.5260 65.7238 65.7938 65.9033 66.4151 66.8226 67.0296 67.1548 67.5854 67.8574 68.0558 68.2310 68.5811 68.8195 69.1039 69.4728 69.4917 69.5741 70.0159 70.3496 70.5334 70.7249 70.8460 71.0417 71.2049 71.3059 71.4230 71.4796 72.0272 72.1863 72.4484 72.5068 72.5953 72.7567 72.8929 73.0187 73.1053 73.2496 73.3251 73.5365 73.7763 74.0036 74.2011 74.2331 74.3062 74.8042 74.8624 75.0089 75.2871 75.5805 75.6802 75.7988 75.8504 76.2571 76.4536 76.5816 76.6348 76.8412 76.9369 76.9632 77.2529 77.3877 77.6166 77.6541 77.9187 78.1441 78.2674 78.4675 78.8431 79.0039 79.1484 79.2006 79.3658 79.5272 79.6453 79.7023 79.7405 79.7867 80.1020 80.2035 80.3362 80.4264 80.5711 80.6796 80.8609 80.9324 81.1284 81.1779 81.3200 81.4420 81.4913 81.6148 81.7693 81.8915 81.9702 82.1506 82.2949 82.3602 82.4256 82.5435 82.7703 82.9289 83.0078 83.0779 83.2621 83.4011 83.5930 83.6996 83.7597 83.9332 84.0485 84.3658 84.5368 84.6264 84.7516 84.9473 85.1059 85.1939 85.3492 85.4191 85.5464 85.6678 85.7515 85.8985 86.0390 86.1676 86.2338 86.4556 86.5816 86.7275 86.8033 86.8881 86.9206 87.0415 87.1028 87.2141 87.5046 87.6069 87.6936 87.7548 87.9318 88.0494 88.1234 88.2715 88.4615 88.5283 88.6360 88.7278 88.8540 88.9258 89.0080 89.2571 89.3037 89.3626 89.5338 89.5843 89.7149 89.7552 89.9112 90.0972 90.1141 90.1989 90.2650 90.3141 90.5379 90.6213 90.7480 90.8781 90.9065 91.0509 91.1653 91.3360 91.4770 91.5245 91.6486 91.7440 91.8621 91.9796 92.2239 92.3247 92.3794 92.5591 92.6353 92.8908 92.9944 93.0649 93.1586 93.2119 93.3313 93.5203 93.6642 93.8029 93.8324 93.9806 94.1916 94.3573 94.4387 94.6545 94.7144 94.7769 94.9675 95.1946 95.2210 95.2971 95.5489 95.7077 95.8327 95.9473 95.9881 96.1853 96.4402 96.5520 96.7104 96.8191 97.0260 97.1124 97.1822 97.3058 97.3938 97.4337 97.7931 97.8464 97.9603 98.0459 98.1368 98.2549 98.4220 98.6931 98.8388 98.9518 99.0988 99.2392 99.4151 99.5308 99.6653 99.8171 99.9097 100.0426 100.0872 100.2238 100.4274 100.6346 100.7725 100.9577 101.1767 101.4396 101.4702 101.5679 101.7413 101.9955 102.0364 102.0852 102.4077 102.5098 102.6529 102.6929 102.7200 102.8455 103.0518 103.1721 103.2796 103.4986 103.6925 103.7585 103.9872 104.1927 104.3501 104.4177 104.5970 104.8257 104.9344 105.0399 105.0586 105.0876 105.4352 105.5396 105.6732 105.8922 105.9204 106.0773 106.2031 106.3179 106.4393 106.6870 106.8135 107.1689 107.4008 107.5067 107.7312 107.9002 107.9555 108.2020 108.2543 108.3635 108.4808 108.6397 108.8144 108.8475 109.1619 109.2149 109.2688 109.4169 109.6856 109.7841 109.9943 110.0827 110.2415 110.3300 110.4719 110.5475 110.6055 110.7336 110.9438 110.9745 111.0876 111.2296 111.3040 111.4494 111.6505 111.7538 111.9061 112.1409 112.1905 112.3284 112.4029 112.4371 112.6168 112.6889 112.8861 113.1321 113.3827 113.4157 113.5428 113.6340 113.7489 113.8957 113.9611 114.0208 114.1893 114.2732 114.3915 114.5939 114.6990 114.7454 115.0774 115.1774 115.3160 115.4327 115.4918 115.5868 115.7019 115.8667 115.9047 116.0458 116.1313 116.3135 116.3313 116.4742 116.5787 116.8367 116.8833 116.9175 116.9631 117.1943 117.3096 117.3992 117.4383 117.5282 117.6600 117.8343 117.9841 118.1435 118.2222 118.4528 118.6003 118.7075 118.8048 118.9329 118.9646 119.1502 119.2910 119.3728 119.5584 119.7896 119.9058 120.0453 120.1471 120.2032 120.5587 120.6359 120.8529 121.0320 121.0965 121.1903 121.4006 121.5812 121.8306 122.0244 122.1554 122.2762 122.4041 122.7498 122.7668 122.9044 123.1509 123.2462 123.3570 123.4798 123.5271 123.7516 123.8151 124.0882 124.4541 124.7127 124.8641 125.0038 125.3073 125.4810 125.6648 126.0681 126.2263 126.3492 126.8726 126.9662 127.1837 127.5218 127.6272 127.8451 128.0030 128.1132 128.3199 128.7045 128.9720 129.1233 129.2389 129.2666 129.4816 129.6681 129.8180 130.0299 130.0928 130.2497 130.3861 130.6143 130.7526 130.7842 131.0249 131.2394 131.4848 131.6699 131.8226 132.0387 132.1007 132.2859 132.3499 132.5644 132.7935 133.0944 133.1834 133.4305 133.5652 133.6275 133.8361 133.9647 134.0563 134.3692 134.5936 134.7606 134.8960 135.6407 135.7829 135.8369 136.1551 136.4130 136.5912 136.8228 136.9576 137.1890 137.2401 137.3640 137.5533 137.7080 137.7314 138.2312 138.4216 138.4286 138.7391 139.2007 139.4640 139.5899 139.8187 139.9053 140.1076 140.4321 140.7829 141.1911 141.4943 141.6172 141.8466 142.0059 142.0734 142.3252 142.6368 142.9087 143.1110 143.3553 143.6989 143.9643 144.0146 144.2272 144.4105 144.6109 144.8283 145.0913 145.1860 145.4275 145.4994 145.6267 145.8777 146.0494 146.1138 146.2108 146.3370 146.6632 146.7033 146.7837 146.9310 147.1145 147.3566 147.4729 147.9942 148.1413 148.1941 148.2944 148.4506 148.8461 149.0148 149.1540 149.3185 149.3604 149.5444 149.6388 149.7844 149.9696 150.1241 150.1997 150.2656 150.4053 150.6295 150.8542 151.0224 151.1768 151.3239 151.4830 151.5908 151.9133 152.0369 152.0707 152.3237 152.8010 152.9519 153.2851 153.3947 153.4909 153.5945 153.9000 154.0084 154.1282 154.3158 154.5477 154.6044 154.8694 155.0889 155.2349 155.3313 155.4840 155.6714 155.9265 156.1339 156.1533 156.3900 156.6183 156.7577 157.3897 157.5239 157.5780 158.0108 158.0677 158.1641 158.3114 158.5082 158.5952 158.7057 158.8090 159.1360 159.1815 159.2839 159.5405 159.8607 160.2558 160.4018 160.5097 160.9688 161.2381 161.8055 162.4531 162.4914 163.0625 163.4716 163.5166 164.3211 164.5286 164.9280 166.0544 167.7750 169.2469 169.6784 170.5354 172.1922 173.0193 176.2458 177.4426 177.7908 178.4190 180.7587 182.2618 186.3821 187.0175 187.9986 188.6454 189.4533 189.7023 191.2382 191.8772 192.8433 193.7837 194.3871 195.2917 195.9157 196.6221 197.8749 203.1398 204.7404 206.7745 207.2410 208.6982 250.6580 255.1820 262.3282 549.2011 618.8692 624.6853 633.0574 633.5738 634.9724 637.5890 639.0793 639.5267 640.7337 641.6046 642.1009 643.5762 644.1930 645.1194 646.1469 646.7112 647.3336 647.9752 651.0328 657.4980 893.1419 896.8910 1199.0062 1212.5292 1217.2800 -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 0.019853 -0.367389 -0.311619 -0.511922 -0.122338 -0.161886 0.384025 -0.152372 -0.081415 0.319375 -0.319286 -0.332572 -0.166676 0.022213 -0.174270 -0.194216 -0.145163 -0.128636 -0.105456 -0.098534 -0.092483 -0.077227 0.499022 -0.312924 -0.288185 -0.187931 0.100482 0.096703 0.100362 0.103219 0.106041 0.105904 0.103972 0.116034 0.152828 0.159212 0.150463 0.084981 0.111891 0.103344 0.095582 0.075503 0.077473 0.070597 0.058187 0.078665 0.033614 0.058322 0.062187 0.082499 0.095959 0.099380 0.079212 0.091085 0.080075 0.113727 0.121059 0.119450 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 15.9801 8.3674 8.3116 8.5119 7.1223 7.1619 5.6160 6.1524 6.0814 5.6806 6.3193 6.3326 6.1667 5.9778 6.1743 6.1942 6.1452 6.1286 6.1055 6.0985 6.0925 6.0772 5.5010 6.3129 6.2882 6.1879 0.8995 0.9033 0.8996 0.8968 0.8940 0.8941 0.8960 0.8840 0.8472 0.8408 0.8495 0.9150 0.8881 0.8967 0.9044 0.9245 0.9225 0.9294 0.9418 0.9213 0.9664 0.9417 0.9378 0.9175 0.9040 0.9006 0.9208 0.9089 0.9199 0.8863 0.8789 0.8805 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 0.0199 -0.3674 -0.3116 -0.5119 -0.1223 -0.1619 0.3840 -0.1524 -0.0814 0.3194 -0.3193 -0.3326 -0.1667 0.0222 -0.1743 -0.1942 -0.1452 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1.0170 1.0198 1.0222 1.0112 1.0199 1.0080 1.0080 0.9940 1.0041 1.0012 0.9996 1.0037 0.9998 0.9991 0.9877 1.0015 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 1.1304 0.9574 0.7884 1.1107 0.8673 1.1139 1.8303 0.9478 0.9467 1.2537 0.9018 0.9588 0.9445 0.9323 0.9760 0.9998 0.9974 1.3261 1.3878 1.3103 0.9946 0.9864 0.9803 0.9973 0.9845 0.9861 1.4268 0.9828 1.4482 1.4148 0.9911 0.9790 0.8989 1.0108 0.9814 0.9250 0.9762 1.0040 0.9293 1.0151 0.9978 0.9424 0.9944 1.0075 0.9262 1.0104 1.0036 0.9373 0.9997 1.0024 0.9947 0.9927 0.9999 0.9950 1.0012 0.9973 0.9777 0.9820 0.9773 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 -0.033179879 -1514.945844494779 -14.44354 14.03557 -0.40797 -0.17360 -1.03345 -1.20705 -29.12859 27.65469 -1.47390 1.94828 4.95214