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:-1.4721,2.1787,.679;1.0069,-1.6317,-.0387;.8793,.8067,1.3984;-.0348,-.6875,2.8069;-1.6025,1.4426,-.7838;-1.3113,.9408,1.8683;1.3759,-2.9601,-.5329;2.9161,-3.0371,-.379;3.2266,-1.8475,.4765;2.0628,-1.1089,.5998;.9195,-3.0487,-1.9736;.6747,-3.9741,.3519;4.3941,-1.4091,1.0743;2.0343,.0657,1.3306;4.3752,-.2199,1.7994;3.2003,.5113,1.9318;-2.9045,1.1154,-1.3534;-.4358,1.3227,-1.6502;-3.0174,-.3215,-1.852;-.4907,2.2218,-2.8802;-2.9321,-1.3813,-.7591;-.6478,3.6994,-2.5489;-.1521,.2717,2.0813;-4.1977,-1.4732,.082;-.6255,4.5853,-3.7849;-2.4819,.4691,2.5962;3.4219,-2.9728,-1.3467;3.2221,-3.979,.0801;1.1736,-4.0262,-2.3851;1.4056,-2.2914,-2.5906;-.1616,-2.9227,-2.0595;.9121,-4.9872,.0245;-.4093,-3.8559,.31;.9895,-3.8782,1.3931;5.3114,-1.9765,.9794;5.2792,.1394,2.2729;3.186,1.4325,2.501;-3.1259,1.794,-2.1852;-3.6616,1.3118,-.5937;-.3056,.2814,-1.9628;.445,1.5774,-1.0629;-3.9746,-.413,-2.3754;-2.253,-.5051,-2.6121;.4402,2.0659,-3.4351;-1.2934,1.9046,-3.5544;-2.064,-1.1861,-.1221;-2.7482,-2.355,-1.2211;-1.5859,3.8607,-2.0095;.1512,4.0044,-1.8652;-4.0907,-2.201,.8879;-5.0476,-1.7861,-.5288;-4.4622,-.519,.5402;.3157,4.4879,-4.3299;-.7448,5.6379,-3.5228;-1.4319,4.3262,-4.4744;-2.3308,.5501,3.6731;-2.724,-.5658,2.3558;-3.3294,1.0933,2.329; 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 2816.3820061878 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 5.517e-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 0.273 sec Total time needed 0.836 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:-1.4721,2.1787,.679;1.0069,-1.6317,-.0387;.8793,.8067,1.3984;-.0348,-.6875,2.8069;-1.6025,1.4426,-.7838;-1.3113,.9408,1.8683;1.3759,-2.9601,-.5329;2.9161,-3.0371,-.379;3.2266,-1.8475,.4765;2.0628,-1.1089,.5998;.9195,-3.0487,-1.9736;.6747,-3.9741,.3519;4.3941,-1.4091,1.0743;2.0343,.0657,1.3306;4.3752,-.2199,1.7994;3.2003,.5113,1.9318;-2.9045,1.1154,-1.3534;-.4358,1.3227,-1.6502;-3.0174,-.3215,-1.852;-.4907,2.2218,-2.8802;-2.9321,-1.3813,-.7591;-.6478,3.6994,-2.5489;-.1521,.2717,2.0813;-4.1977,-1.4732,.082;-.6255,4.5853,-3.7849;-2.4819,.4691,2.5962;3.4219,-2.9728,-1.3467;3.2221,-3.979,.0801;1.1736,-4.0262,-2.3851;1.4056,-2.2914,-2.5906;-.1616,-2.9227,-2.0595;.9121,-4.9872,.0245;-.4093,-3.8559,.31;.9895,-3.8782,1.3931;5.3114,-1.9765,.9794;5.2792,.1394,2.2729;3.1861,1.4325,2.501;-3.1259,1.794,-2.1852;-3.6616,1.3118,-.5937;-.3056,.2814,-1.9628;.445,1.5774,-1.0629;-3.9746,-.413,-2.3754;-2.253,-.5051,-2.6121;.4402,2.0659,-3.4351;-1.2934,1.9046,-3.5544;-2.064,-1.1861,-.1221;-2.7482,-2.355,-1.2211;-1.5859,3.8607,-2.0095;.1512,4.0044,-1.8652;-4.0907,-2.201,.8879;-5.0476,-1.7861,-.5288;-4.4622,-.519,.5402;.3157,4.4879,-4.3299;-.7448,5.6379,-3.5228;-1.4319,4.3262,-4.4744;-2.3308,.5501,3.6731;-2.724,-.5658,2.3558;-3.3294,1.0933,2.329; 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 "1-OCTANOL" 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:-1.4721,2.1787,.679;1.0069,-1.6317,-.0387;.8793,.8067,1.3984;-.0348,-.6875,2.8069;-1.6025,1.4426,-.7838;-1.3113,.9408,1.8683;1.3759,-2.9601,-.5329;2.9161,-3.0371,-.379;3.2266,-1.8475,.4765;2.0628,-1.1089,.5998;.9195,-3.0487,-1.9736;.6747,-3.9741,.3519;4.3941,-1.4091,1.0743;2.0343,.0657,1.3306;4.3752,-.2199,1.7994;3.2003,.5113,1.9318;-2.9045,1.1154,-1.3534;-.4358,1.3227,-1.6502;-3.0174,-.3215,-1.852;-.4907,2.2218,-2.8802;-2.9321,-1.3813,-.7591;-.6478,3.6994,-2.5489;-.1521,.2717,2.0813;-4.1977,-1.4732,.082;-.6255,4.5853,-3.7849;-2.4819,.4691,2.5962;3.4219,-2.9728,-1.3467;3.2221,-3.979,.0801;1.1736,-4.0262,-2.3851;1.4056,-2.2914,-2.5906;-.1616,-2.9227,-2.0595;.9121,-4.9872,.0245;-.4093,-3.8559,.31;.9895,-3.8782,1.3931;5.3114,-1.9765,.9794;5.2792,.1394,2.2729;3.186,1.4325,2.501;-3.1259,1.794,-2.1852;-3.6616,1.3118,-.5937;-.3056,.2814,-1.9628;.445,1.5774,-1.0629;-3.9746,-.413,-2.3754;-2.253,-.5051,-2.6121;.4402,2.0659,-3.4351;-1.2934,1.9046,-3.5544;-2.064,-1.1861,-.1221;-2.7482,-2.355,-1.2211;-1.5859,3.8607,-2.0095;.1512,4.0044,-1.8652;-4.0907,-2.201,.8879;-5.0476,-1.7861,-.5288;-4.4622,-.519,.5402;.3157,4.4879,-4.3299;-.7448,5.6379,-3.5228;-1.4319,4.3262,-4.4744;-2.3308,.5501,3.6731;-2.724,-.5658,2.3558;-3.3294,1.0933,2.329; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3352 GEPOL Volume 2780.7690 GEPOL Surface-area 1562.6486 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.1s -1514.92279338 2816.38200619 -4331.30479957 -7671.99063863 3340.68583906 -0.02627648 -3024.01713250 1509.09433912 2.00386222 103.000001467028 103.000001467028 206.000002934057 -129.019374416515 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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13.2568 13.3463 13.4421 13.4706 13.5764 13.6305 13.7322 13.7635 13.9674 14.0103 14.0787 14.0979 14.1632 14.3230 14.3340 14.4079 14.4902 14.5668 14.6288 14.7122 14.7398 14.8565 14.9129 15.0124 15.0584 15.1366 15.1987 15.2963 15.3528 15.4271 15.5371 15.5440 15.6701 15.6922 15.8022 15.9657 16.0066 16.0482 16.2126 16.3219 16.3750 16.4727 16.5024 16.5991 16.7058 16.8453 16.9786 17.0235 17.1185 17.2262 17.2847 17.3741 17.4799 17.5577 17.6904 17.7182 17.8998 18.1467 18.2188 18.3098 18.4343 18.5868 18.7268 18.8075 19.0197 19.1632 19.2113 19.3688 19.5759 19.6285 19.7892 19.8250 19.9389 20.1296 20.3743 20.5864 20.6115 20.8443 20.9886 21.1087 21.3270 21.4124 21.5762 21.6649 21.7285 21.9725 22.0088 22.2609 22.3624 22.6099 22.8562 22.9349 23.0109 23.1095 23.2985 23.3360 23.5224 23.7027 23.7282 24.0492 24.1073 24.1576 24.2582 24.5368 24.5823 24.6835 24.9889 25.0003 25.0318 25.2341 25.5683 25.7207 25.8023 25.8420 25.9681 26.2017 26.2714 26.3688 26.4266 26.5731 26.7058 26.8779 26.9457 27.0410 27.1294 27.1889 27.5082 27.6161 27.7399 27.8438 27.9887 28.0205 28.1925 28.2434 28.4544 28.6158 28.8832 28.9187 29.0171 29.0941 29.1276 29.1949 29.2342 29.4174 29.5040 29.6871 29.7141 29.8414 30.0124 30.0376 30.2982 30.4227 30.5221 30.6157 30.7213 30.8476 30.9513 31.1673 31.2455 31.4325 31.4824 31.6257 31.6982 31.9754 32.0778 32.2051 32.2657 32.3706 32.4012 32.5822 32.7311 32.9041 32.9770 33.1546 33.3214 33.3929 33.5235 33.6879 33.8357 33.9054 33.9326 34.0703 34.2004 34.3211 34.3955 34.5150 34.6420 34.7286 34.8078 34.8611 35.1189 35.1915 35.3498 35.4149 35.6876 35.7630 35.8325 35.9743 36.1389 36.1852 36.3447 36.4279 36.5577 36.7190 36.8729 36.9517 36.9919 37.1650 37.3717 37.3958 37.6412 37.6633 37.9352 38.0364 38.2263 38.3187 38.4442 38.5104 38.5872 38.8057 38.9315 39.0385 39.1081 39.4185 39.5094 39.6068 39.6305 39.7383 39.9528 40.1305 40.1949 40.3644 40.4806 40.5754 40.7193 40.8961 40.9400 41.0127 41.2058 41.3547 41.4405 41.5912 41.6964 41.8166 41.9623 42.0635 42.1279 42.1605 42.2715 42.3949 42.4985 42.5521 42.7975 42.8681 42.9074 42.9919 43.1017 43.2012 43.3372 43.5197 43.5600 43.7151 43.7494 43.8572 44.0155 44.1209 44.2777 44.4737 44.5133 44.5555 44.6343 44.7255 44.9182 45.0657 45.1062 45.2132 45.3160 45.5028 45.5558 45.6413 45.7167 45.7811 46.0150 46.0584 46.2293 46.2842 46.4511 46.4962 46.6957 46.8159 46.9139 46.9482 47.1224 47.1580 47.3154 47.5982 47.7360 47.8768 47.9712 48.0113 48.1260 48.4171 48.6073 48.6644 48.7585 48.9021 48.9888 49.2896 49.3435 49.4635 49.5766 49.7941 50.0289 50.1821 50.5028 50.6884 50.8031 50.9810 51.1950 51.3895 51.5569 51.7829 51.8438 51.9684 52.0857 52.4539 52.6617 52.9099 53.2161 53.3904 53.6421 53.9096 54.0074 54.2204 54.5113 54.7039 54.9505 55.0825 55.5809 55.8191 56.2226 56.3464 56.6337 56.9356 57.2654 57.4486 57.6185 57.7258 57.9280 58.1100 58.3266 58.4304 58.6273 58.7079 58.8904 58.9803 59.2952 59.4930 59.7111 59.8078 60.1447 60.2906 60.5222 60.7217 60.9129 61.0181 61.4295 61.4982 61.6627 61.8597 62.1632 62.1967 62.4530 62.7591 62.9058 63.2638 63.4978 63.5878 63.9612 64.3540 64.4211 64.7927 64.8376 64.9551 65.0833 65.4548 65.4913 65.9408 66.2690 66.4308 66.7631 67.0529 67.4301 67.5286 67.9376 68.3225 68.4108 68.7844 68.8971 69.2510 69.4591 69.6765 69.9790 70.1339 70.3479 70.4628 70.7357 70.8298 71.0696 71.3053 71.3565 71.6458 71.7550 71.8817 71.9188 72.1067 72.2696 72.3473 72.7326 72.8821 73.0261 73.2246 73.3450 73.4076 73.4665 73.8124 73.9982 74.1087 74.1583 74.4167 74.6039 74.7719 74.9785 75.0176 75.2904 75.4691 75.7636 75.8483 76.1116 76.2176 76.4656 76.5594 76.7587 76.9138 77.0234 77.1796 77.5005 77.6181 77.7933 77.9152 78.1235 78.2037 78.5685 78.6754 78.7547 78.9298 79.0363 79.2007 79.2165 79.5805 79.6259 79.7533 79.8012 79.9824 80.0444 80.3088 80.4239 80.4750 80.6350 80.8365 80.8808 80.9871 81.2209 81.3458 81.5546 81.6010 81.7608 81.8252 81.9164 81.9492 82.0830 82.1328 82.3886 82.4477 82.6585 82.8388 82.8641 82.9656 83.0980 83.2379 83.2715 83.5676 83.7989 83.9094 83.9306 83.9674 84.0950 84.4106 84.6023 84.7090 84.7754 84.8897 84.9899 85.2390 85.3306 85.3950 85.5748 85.6673 85.9039 86.0075 86.1632 86.3123 86.4667 86.5405 86.6047 86.7919 86.9183 87.0293 87.1435 87.1988 87.3637 87.5579 87.6126 87.7828 88.0023 88.0563 88.1966 88.2350 88.2727 88.4968 88.5348 88.6130 88.7230 88.8236 88.9352 89.0615 89.0751 89.2185 89.5096 89.5740 89.6953 89.7437 89.8955 89.9947 90.0828 90.1293 90.1700 90.2694 90.4455 90.4968 90.5557 90.7723 90.9111 91.0173 91.0550 91.2447 91.3407 91.5065 91.7334 91.9198 92.0369 92.0713 92.2047 92.2494 92.3712 92.4611 92.5367 92.7479 92.8788 92.9541 93.0880 93.1985 93.2852 93.3596 93.4982 93.5400 93.7292 93.8517 94.0094 94.1022 94.2211 94.4271 94.5196 94.6628 94.7942 94.9386 95.0935 95.2830 95.3646 95.3893 95.6024 95.6708 95.8281 95.8668 96.0015 96.3319 96.4168 96.4790 96.7273 96.8521 96.9795 97.1588 97.2131 97.4494 97.5005 97.7023 97.7727 97.8554 98.1410 98.2569 98.3676 98.3943 98.4615 98.5940 98.8535 98.9978 99.1209 99.3034 99.3434 99.4836 99.5924 99.7678 99.9058 99.9810 100.1344 100.3505 100.4749 100.7198 100.7646 101.0762 101.1686 101.3227 101.4755 101.6189 101.8774 102.0083 102.1375 102.2708 102.5033 102.5588 102.6423 102.7708 102.7938 103.0270 103.0964 103.2486 103.4879 103.5884 103.7003 103.8775 103.9332 104.0366 104.2224 104.4890 104.5515 104.8343 104.8927 104.9593 105.1836 105.2481 105.5378 105.7077 105.7387 105.9028 106.0199 106.1008 106.2090 106.3513 106.5310 106.7250 106.8482 107.0029 107.3328 107.5635 107.6365 107.7116 107.9838 108.2177 108.3641 108.4879 108.5172 108.6013 108.7548 108.7869 109.0306 109.0934 109.1339 109.4409 109.6751 109.7401 109.7787 110.0279 110.3706 110.4669 110.5521 110.7071 110.7647 110.9656 111.1153 111.2131 111.2631 111.3515 111.4378 111.6038 111.6194 111.7625 111.8845 112.0038 112.2338 112.3447 112.5343 112.6095 112.6874 112.8662 112.9078 113.0505 113.1766 113.2340 113.7129 113.7293 113.9076 113.9855 114.2881 114.4159 114.5587 114.6354 114.6556 114.7577 114.8361 114.9257 115.1298 115.2975 115.4187 115.5180 115.6378 115.6701 115.9091 115.9262 116.1265 116.1780 116.3824 116.4427 116.5231 116.6359 116.7364 116.7989 116.9236 116.9613 117.1042 117.1215 117.2742 117.4108 117.6116 117.7081 117.7835 117.8673 118.0170 118.1882 118.2217 118.3449 118.6999 118.7615 118.9386 119.0862 119.1193 119.2646 119.2951 119.5700 119.6822 119.8688 119.9558 120.0807 120.1625 120.2226 120.4475 120.7781 120.8651 120.9537 121.0216 121.1203 121.4041 121.6488 121.9235 122.3169 122.4326 122.5224 122.6714 122.8407 122.9781 123.2509 123.3718 123.5173 123.5844 123.8427 124.0175 124.3505 124.6430 124.6667 124.7976 124.9733 125.1379 125.3219 125.4761 125.7175 125.8740 126.1208 126.2312 126.3292 126.7731 127.0737 127.3412 127.7515 127.8794 128.2002 128.4400 128.8149 128.8724 129.0029 129.0768 129.1540 129.2724 129.5641 129.7678 129.8938 130.0258 130.1136 130.3546 130.6007 130.6233 130.7360 130.8675 131.0094 131.1154 131.2510 131.4230 131.6947 131.9406 132.0078 132.1576 132.2900 132.5238 132.6342 132.7551 133.1087 133.2347 133.4846 133.6273 133.6779 133.7703 133.9409 134.0476 134.3228 134.5598 134.6117 135.0202 135.5796 135.7896 135.9219 136.3051 136.3440 136.5754 136.8115 137.0886 137.1831 137.2982 137.3971 137.5161 137.7987 138.0591 138.1714 138.4303 138.5506 138.6130 139.2691 139.4144 139.5475 139.7141 139.8789 139.9560 140.6390 140.7487 140.9355 141.1928 141.3781 141.4149 141.7877 142.0100 142.1908 142.5071 142.6486 142.7665 142.9055 143.2676 143.5222 144.0610 144.2114 144.3151 144.5014 144.6628 145.0292 145.2269 145.4977 145.6250 145.7197 145.8719 146.0779 146.2264 146.2733 146.3510 146.4930 146.6111 146.8028 147.0954 147.2403 147.5441 147.9231 148.0381 148.2147 148.4503 148.4978 148.7214 148.8969 148.9737 149.0963 149.3142 149.4381 149.6671 149.7479 149.9472 150.0448 150.1770 150.3305 150.5199 150.5595 150.7187 150.7889 151.0881 151.1453 151.1976 151.5847 151.6909 151.8439 152.0596 152.2427 152.4144 152.6621 152.6757 152.8431 153.0833 153.3817 153.5781 153.6022 153.8675 154.0744 154.3061 154.4606 154.6783 154.9514 155.0239 155.2060 155.2512 155.5497 155.6024 155.8199 155.9794 156.2448 156.4280 156.5968 156.9452 157.2435 157.2919 157.5225 157.7924 158.0680 158.0943 158.2287 158.5064 158.6335 158.7261 158.9094 159.2715 159.4593 159.7522 160.1329 160.1795 160.2272 160.4965 161.0715 161.4722 161.7128 162.2263 162.5574 163.4281 163.6222 163.7463 164.4089 164.5051 164.6234 165.2997 166.2679 167.7365 168.1967 169.3175 170.2482 172.5552 173.1566 176.3653 177.4463 177.9093 178.5821 181.1040 182.3094 186.0922 186.8705 187.9174 188.9608 189.3051 189.7034 190.4464 192.6165 193.5550 193.8010 194.1232 195.3058 195.8753 196.8767 198.3577 203.7310 204.8330 206.8529 208.0779 208.6461 251.2604 255.6334 263.9345 553.8570 617.8576 624.5515 633.2138 633.5383 634.8159 638.7047 639.3053 639.4494 640.5066 641.9365 643.1440 643.2348 643.6488 645.6486 646.0918 646.9467 647.4835 648.0298 650.8556 657.4131 894.7775 898.4539 1199.6796 1212.2033 1217.0266 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 0.026390 -0.361609 -0.321431 -0.480867 -0.142014 -0.140478 0.353688 -0.126452 -0.107959 0.327289 -0.318658 -0.322302 -0.180152 0.061951 -0.155970 -0.204305 -0.122662 -0.111716 -0.107221 -0.116751 -0.076783 -0.086811 0.465919 -0.309358 -0.284391 -0.195335 0.092561 0.098824 0.114410 0.101165 0.097494 0.103309 0.098537 0.110141 0.148153 0.154545 0.146761 0.097100 0.097712 0.088311 0.105295 0.076347 0.081630 0.079336 0.070594 0.023593 0.079474 0.052091 0.062827 0.097751 0.091085 0.080469 0.079005 0.090269 0.078605 0.129662 0.111339 0.099595 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 15.9736 8.3616 8.3214 8.4809 7.1420 7.1405 5.6463 6.1265 6.1080 5.6727 6.3187 6.3223 6.1802 5.9380 6.1560 6.2043 6.1227 6.1117 6.1072 6.1168 6.0768 6.0868 5.5341 6.3094 6.2844 6.1953 0.9074 0.9012 0.8856 0.8988 0.9025 0.8967 0.9015 0.8899 0.8518 0.8455 0.8532 0.9029 0.9023 0.9117 0.8947 0.9237 0.9184 0.9207 0.9294 0.9764 0.9205 0.9479 0.9372 0.9022 0.9089 0.9195 0.9210 0.9097 0.9214 0.8703 0.8887 0.9004 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 0.0264 -0.3616 -0.3214 -0.4809 -0.1420 -0.1405 0.3537 -0.1265 -0.1080 0.3273 -0.3187 -0.3223 -0.1802 0.0620 -0.1560 -0.2043 -0.1227 -0.1117 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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 -0.034832281 -1514.957625659227 -18.98767 18.81708 -0.17059 -5.24182 4.43970 -0.80212 -26.10968 24.14954 -1.96013 2.12476 5.40072