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:-2.1091,1.4104,.6944;1.7216,-1.4132,-.1519;.6089,.8041,1.2546;.2616,-1.001,2.5467;-2.3266,.7922,-.8354;-1.4995,.1469,1.6929;2.5962,-2.4743,-.6498;4.0344,-1.9294,-.471;3.8312,-.7383,.4149;2.467,-.5221,.5142;2.2286,-2.7165,-2.0981;2.3513,-3.698,.2143;4.7187,.115,1.0435;1.9612,.5475,1.2324;4.2163,1.1897,1.7733;2.8461,1.4033,1.8687;-3.3856,-.2003,-1.019;-1.1261,.5381,-1.6326;-4.7504,.2237,-.505;-.3289,1.7971,-1.9343;-5.2734,1.5231,-1.1011;.997,1.5059,-2.6309;-.1754,-.0943,1.8784;-6.6934,1.8286,-.6492;.8627,.7919,-3.9686;-2.4214,-.7455,2.3848;4.4755,-1.6358,-1.4276;4.6938,-2.6801,-.0321;1.1892,-3.0337,-2.1989;2.8578,-3.5029,-2.5166;2.376,-1.8177,-2.6994;2.9623,-4.5318,-.1339;1.3063,-4.0093,.1744;2.6121,-3.5074,1.2573;5.7871,-.043,.9661;4.8945,1.8673,2.2745;2.4593,2.2421,2.434;-3.1046,-1.1641,-.5736;-3.4634,-.3729,-2.0956;-1.4687,.0993,-2.5717;-.4898,-.2206,-1.1614;-5.4392,-.5912,-.7492;-4.7522,.2948,.5858;-.9375,2.4611,-2.5559;-.1252,2.3398,-1.0089;-5.2402,1.4621,-2.1936;-4.6178,2.352,-.8239;1.5224,2.4521,-2.7832;1.6328,.9148,-1.9648;-6.7565,1.9021,.4386;-7.3892,1.0481,-.9645;-7.0519,2.7729,-1.0616;1.8344,.6829,-4.453;.2169,1.347,-4.6529;.4433,-.2101,-3.8632;-2.3661,-1.7625,1.9969;-3.4322,-.3779,2.2425;-2.2198,-.7665,3.4552; 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 2784.1568325814 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 4.938e-06 Time for diagonalization 0.558 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.276 sec Total time needed 0.842 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:-2.1091,1.4104,.6944;1.7216,-1.4132,-.1519;.6089,.8041,1.2546;.2616,-1.001,2.5467;-2.3266,.7922,-.8354;-1.4995,.1469,1.6929;2.5962,-2.4743,-.6498;4.0344,-1.9294,-.471;3.8312,-.7383,.4149;2.467,-.5221,.5142;2.2286,-2.7165,-2.0981;2.3513,-3.698,.2143;4.7187,.115,1.0435;1.9612,.5475,1.2324;4.2163,1.1897,1.7733;2.8461,1.4033,1.8687;-3.3856,-.2003,-1.019;-1.1261,.5381,-1.6326;-4.7504,.2237,-.505;-.3289,1.7971,-1.9343;-5.2734,1.5231,-1.1011;.997,1.5059,-2.6309;-.1754,-.0943,1.8784;-6.6934,1.8286,-.6492;.8626,.7919,-3.9686;-2.4214,-.7455,2.3848;4.4755,-1.6358,-1.4276;4.6938,-2.6801,-.0321;1.1892,-3.0337,-2.1989;2.8578,-3.5029,-2.5166;2.376,-1.8177,-2.6994;2.9623,-4.5318,-.1339;1.3063,-4.0093,.1744;2.6121,-3.5074,1.2573;5.7871,-.043,.9661;4.8945,1.8673,2.2745;2.4593,2.2421,2.434;-3.1046,-1.1641,-.5736;-3.4634,-.3729,-2.0956;-1.4687,.0993,-2.5717;-.4898,-.2206,-1.1614;-5.4392,-.5912,-.7492;-4.7522,.2948,.5858;-.9375,2.4611,-2.5559;-.1252,2.3398,-1.0089;-5.2402,1.4621,-2.1936;-4.6178,2.352,-.8239;1.5224,2.4521,-2.7832;1.6328,.9148,-1.9648;-6.7565,1.9021,.4386;-7.3892,1.0481,-.9645;-7.0519,2.7729,-1.0616;1.8344,.6829,-4.453;.2169,1.347,-4.6529;.4433,-.2101,-3.8632;-2.3661,-1.7625,1.9969;-3.4322,-.3779,2.2425;-2.2198,-.7666,3.4552; 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:-2.1091,1.4104,.6944;1.7216,-1.4132,-.1519;.6089,.8041,1.2546;.2616,-1.001,2.5467;-2.3266,.7922,-.8354;-1.4995,.1469,1.6929;2.5962,-2.4743,-.6498;4.0344,-1.9294,-.471;3.8312,-.7383,.4149;2.467,-.5221,.5142;2.2286,-2.7165,-2.0981;2.3513,-3.698,.2143;4.7187,.115,1.0435;1.9612,.5475,1.2324;4.2163,1.1897,1.7733;2.8461,1.4033,1.8687;-3.3856,-.2003,-1.019;-1.1261,.5381,-1.6326;-4.7504,.2237,-.505;-.3289,1.7971,-1.9343;-5.2734,1.5231,-1.1011;.997,1.5059,-2.6309;-.1754,-.0943,1.8784;-6.6934,1.8286,-.6492;.8627,.7919,-3.9686;-2.4214,-.7455,2.3848;4.4755,-1.6358,-1.4276;4.6938,-2.6801,-.0321;1.1892,-3.0337,-2.1989;2.8578,-3.5029,-2.5166;2.376,-1.8177,-2.6994;2.9623,-4.5318,-.1339;1.3063,-4.0093,.1744;2.6121,-3.5074,1.2573;5.7871,-.043,.9661;4.8945,1.8673,2.2745;2.4593,2.2421,2.434;-3.1046,-1.1641,-.5736;-3.4634,-.3729,-2.0956;-1.4687,.0993,-2.5717;-.4898,-.2206,-1.1614;-5.4392,-.5912,-.7492;-4.7522,.2948,.5858;-.9375,2.4611,-2.5559;-.1252,2.3398,-1.0089;-5.2402,1.4621,-2.1936;-4.6178,2.352,-.8239;1.5224,2.4521,-2.7832;1.6328,.9148,-1.9648;-6.7565,1.9021,.4386;-7.3892,1.0481,-.9645;-7.0519,2.7729,-1.0616;1.8344,.6829,-4.453;.2169,1.347,-4.6529;.4433,-.2101,-3.8632;-2.3661,-1.7625,1.9969;-3.4322,-.3779,2.2425;-2.2198,-.7665,3.4552; 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 3329 GEPOL Volume 2779.6733 GEPOL Surface-area 1569.6543 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 1.0s) Overall time for CPCM initialization 1.2s -1514.92570524 2784.15683258 -4299.08253782 -7607.49700953 3308.41447171 -0.02611399 -3024.02718855 1509.10148331 2.00385940 103.000103604132 103.000103604132 206.000207208265 -129.014851188542 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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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2421.4214 -524.9472 -524.1581 -522.9181 -393.7259 -393.0612 -284.0114 -281.4938 -281.4147 -281.2409 -280.2347 -280.1670 -280.0699 -279.8677 -279.8039 -279.7455 -279.7026 -279.6246 -279.2323 -279.2250 -279.2088 -279.1873 -279.1659 -279.1548 -278.9922 -278.9919 -219.7701 -164.1750 -164.0059 -163.7807 -34.1236 -32.5957 -31.3848 -29.3785 -28.2671 -26.6912 -25.3734 -24.8915 -24.5014 -24.2241 -23.6464 -23.1435 -22.8649 -22.2893 -21.9403 -21.8031 -21.5989 -20.2768 -20.2252 -19.6775 -19.5320 -18.6646 -18.5518 -18.3935 -18.2882 -17.0026 -16.8242 -16.5369 -16.2339 -16.0588 -15.8209 -15.7404 -15.6721 -15.4213 -15.2256 -14.9114 -14.7888 -14.5934 -14.4777 -14.2230 -14.1790 -14.0705 -13.9290 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12.9875 13.2132 13.2810 13.3828 13.4212 13.5441 13.6435 13.6926 13.7196 13.8799 13.9535 14.0079 14.0828 14.1379 14.2309 14.3391 14.3571 14.4606 14.5080 14.5437 14.7211 14.7396 14.8145 14.9046 14.9600 15.0272 15.0746 15.1585 15.2007 15.2504 15.3018 15.3337 15.4066 15.5120 15.5506 15.5657 15.8151 15.9513 15.9965 16.0996 16.1083 16.2221 16.3570 16.4618 16.5251 16.6304 16.8023 16.8520 16.9385 17.0761 17.2082 17.2643 17.3080 17.5068 17.6010 17.7236 17.7671 17.9694 18.0596 18.1616 18.1917 18.4189 18.4546 18.5568 18.7407 18.8178 18.8488 19.0454 19.1780 19.3723 19.4465 19.5966 19.6513 19.8963 20.1382 20.3736 20.4864 20.6257 20.6953 20.7892 21.0088 21.0613 21.3044 21.3435 21.4033 21.6751 21.7484 22.1233 22.2802 22.3624 22.4437 22.5626 22.6877 22.8090 22.8563 22.9754 23.1736 23.2581 23.4564 23.7250 23.7881 23.9121 24.0496 24.1795 24.4739 24.5257 24.6239 24.7454 24.8528 24.9270 25.0901 25.1646 25.2170 25.5399 25.6217 25.7420 25.8729 26.0678 26.1993 26.3525 26.4743 26.5266 26.5964 26.7440 26.9707 27.0745 27.1256 27.2653 27.4780 27.6523 27.7330 27.7887 27.8633 27.9775 28.1347 28.2943 28.4646 28.6004 28.8076 28.8811 29.0239 29.0801 29.1719 29.1948 29.3855 29.4411 29.5662 29.6636 29.7823 29.8502 29.9963 30.2284 30.2882 30.4323 30.6023 30.7573 30.8535 30.8910 31.0310 31.1199 31.2559 31.4477 31.5011 31.5437 31.7248 31.8108 32.0470 32.1811 32.3282 32.3680 32.4149 32.5278 32.8037 32.8832 33.0643 33.1935 33.3526 33.4259 33.5811 33.6858 33.8614 33.9264 33.9801 34.0775 34.1916 34.4035 34.5469 34.5810 34.6195 34.8300 34.9290 35.0800 35.1603 35.2663 35.3717 35.4620 35.5259 35.6262 35.7687 35.8788 36.1081 36.2271 36.4331 36.5537 36.5970 36.6838 36.8717 36.9438 37.0169 37.1183 37.2384 37.2777 37.5127 37.6270 37.7489 37.8919 38.0272 38.2602 38.3682 38.4772 38.6231 38.9735 39.0465 39.1717 39.2132 39.3634 39.4314 39.5488 39.7258 39.7648 39.9708 40.0554 40.0926 40.2561 40.4043 40.5494 40.6196 40.7682 40.9939 41.0806 41.1239 41.2932 41.5679 41.5767 41.6016 41.7500 41.8343 41.9410 41.9841 42.0395 42.2546 42.3743 42.4813 42.5903 42.7241 42.7388 42.7875 43.0357 43.1325 43.2185 43.2993 43.3992 43.4523 43.6603 43.7287 43.8411 43.8734 44.0194 44.1048 44.3457 44.4506 44.5196 44.5922 44.6276 44.8352 44.8789 45.0093 45.2504 45.2693 45.4177 45.4766 45.5308 45.8439 45.9002 46.0145 46.0880 46.2301 46.3167 46.4941 46.6484 46.7413 46.8215 46.8579 47.0221 47.0848 47.2640 47.3337 47.4145 47.6625 47.8085 47.8897 48.1037 48.2780 48.4493 48.5916 48.7462 48.8378 49.0312 49.1815 49.2327 49.3123 49.4883 49.6630 49.7592 49.9120 50.1415 50.1980 50.3849 50.4857 50.7414 51.0264 51.0648 51.3884 51.6820 51.9445 52.0737 52.2442 52.5164 52.5962 52.9548 53.1057 53.2190 53.6217 53.9675 54.2039 54.3661 54.5420 54.7941 55.0725 55.5565 55.5836 56.1208 56.5365 56.7481 57.0643 57.2760 57.4216 57.4885 57.5984 57.7327 58.1532 58.2641 58.3271 58.5469 58.8105 58.8481 59.0255 59.4419 59.6314 59.8390 60.0103 60.0873 60.1508 60.4975 60.7283 60.7935 60.8745 61.1111 61.3407 61.6953 61.8882 62.0804 62.2717 62.4012 62.6871 62.7647 62.8779 63.2414 63.6093 64.0002 64.2031 64.3084 64.4643 64.7347 64.8812 65.0466 65.5163 65.5535 65.7654 65.8237 66.0665 66.8415 67.0063 67.1235 67.3843 67.6263 67.8750 68.1292 68.4264 68.6815 69.0419 69.1644 69.4783 69.5951 69.8819 70.0206 70.3186 70.4789 70.5722 70.8009 70.9754 71.1910 71.2866 71.4809 71.7076 71.9928 72.0516 72.1590 72.4830 72.6606 72.7675 72.9294 72.9899 73.2696 73.3574 73.5076 73.6661 73.6860 74.0540 74.1106 74.3493 74.5149 74.5508 74.8689 74.9320 75.4015 75.5373 75.5882 75.9853 76.0174 76.2218 76.4790 76.5531 76.7852 76.8832 76.9756 77.1211 77.4047 77.6655 77.7011 77.8543 78.0177 78.1910 78.2947 78.3866 78.7505 78.8365 78.9955 79.2017 79.3321 79.3845 79.4810 79.5771 79.6775 79.7389 79.9108 80.1669 80.3511 80.4720 80.5393 80.6605 80.7632 80.8715 81.0922 81.2066 81.3699 81.4725 81.5074 81.6662 81.7589 81.9005 82.0019 82.1759 82.2309 82.3194 82.4227 82.6566 82.8682 82.9858 83.0995 83.2209 83.3037 83.4556 83.6153 83.7959 83.8829 84.0377 84.0874 84.3793 84.5147 84.5847 84.7410 85.0088 85.1055 85.2138 85.3623 85.4475 85.5044 85.6958 85.8493 85.8964 86.0369 86.2312 86.2504 86.4687 86.5435 86.7377 86.8526 86.9363 87.0459 87.0655 87.3110 87.3483 87.4481 87.6211 87.7177 87.7526 87.9929 88.1111 88.1783 88.3190 88.4215 88.5248 88.6278 88.7017 88.8236 88.9292 89.1882 89.2090 89.3173 89.5349 89.6517 89.6773 89.8580 89.9119 89.9880 90.0820 90.1603 90.2427 90.3050 90.4224 90.5067 90.6268 90.8127 90.8413 90.9676 91.0153 91.1583 91.3421 91.5984 91.6052 91.7437 91.8639 92.0558 92.1155 92.1848 92.3029 92.3800 92.5911 92.7744 92.8567 92.9953 93.1782 93.2696 93.3068 93.4124 93.5572 93.6827 93.7416 93.9474 93.9811 94.1639 94.2354 94.4120 94.6081 94.8877 94.9788 95.1012 95.2039 95.2926 95.3483 95.4779 95.6963 95.8144 95.8648 95.9645 96.2411 96.3013 96.4719 96.6714 96.7795 96.9277 97.0304 97.1363 97.2394 97.3737 97.4261 97.7002 97.7495 97.7989 98.0169 98.1016 98.2963 98.3418 98.4660 98.7780 99.1074 99.2171 99.3313 99.4158 99.5351 99.5803 99.8594 99.8720 99.9500 100.1216 100.3992 100.4856 100.5482 100.9448 101.1206 101.1495 101.3002 101.3354 101.4540 101.7620 101.8266 101.8770 102.0438 102.3236 102.4274 102.5378 102.6503 102.6871 102.7525 102.9680 102.9874 103.2687 103.3279 103.5644 103.7381 103.8624 104.1303 104.3724 104.4010 104.6245 104.8298 104.9377 104.9926 105.1372 105.2980 105.3928 105.5909 105.6899 105.8481 105.8791 105.9665 106.1936 106.2858 106.3364 106.4240 106.5982 107.0980 107.3341 107.5334 107.6742 107.7893 107.9965 108.0788 108.2159 108.2957 108.4031 108.5421 108.7220 108.8617 108.9224 109.0305 109.3060 109.3742 109.6258 109.7832 109.9551 109.9666 110.2490 110.2906 110.3640 110.4934 110.6127 110.8257 110.8553 111.0178 111.1609 111.2573 111.3522 111.4794 111.7432 111.7997 111.8589 112.0658 112.1069 112.2160 112.3283 112.4931 112.6631 112.7449 112.8569 112.9857 113.0289 113.3621 113.5220 113.6089 113.8015 113.8700 113.9512 114.0330 114.2037 114.2893 114.4625 114.5519 114.6759 114.7128 114.9085 115.1016 115.2340 115.3086 115.3812 115.4614 115.5400 115.6771 115.8955 116.0394 116.0656 116.1170 116.2044 116.3359 116.4637 116.6132 116.6364 116.7934 116.9491 117.1048 117.1942 117.2430 117.2949 117.4734 117.5863 117.6480 117.7968 117.9565 118.2285 118.3945 118.4670 118.6046 118.8683 118.9153 119.1587 119.2649 119.3525 119.4919 119.6152 119.6640 119.8548 119.9873 120.1801 120.2363 120.5293 120.7561 120.9729 121.1141 121.1891 121.3007 121.5559 121.6603 121.8455 122.0193 122.1059 122.2085 122.2863 122.4319 122.7345 122.9105 122.9544 123.1350 123.2624 123.4365 123.5813 123.7293 124.0969 124.3546 124.6957 124.8282 124.9031 125.1914 125.4617 125.7405 125.9102 126.0261 126.3932 126.4357 126.7962 127.0542 127.1447 127.5336 127.7127 127.7965 128.0344 128.2165 128.6850 128.8626 128.9942 129.1280 129.1924 129.3471 129.5176 129.5420 129.7129 129.9469 130.2017 130.2558 130.3271 130.6498 130.7331 130.8094 130.9867 131.0742 131.2938 131.4898 131.5959 131.8568 132.0071 132.0554 132.2970 132.5696 133.0096 133.1547 133.2706 133.5396 133.6129 133.6396 133.8558 134.0761 134.0961 134.2520 134.4739 134.9031 135.1703 135.3418 135.4752 135.6225 136.1000 136.3166 136.6243 136.6563 136.7878 136.8473 137.0896 137.2441 137.3669 137.4393 137.9256 138.0727 138.2331 138.6437 139.0010 139.3163 139.4562 139.5821 139.6369 139.8503 140.2525 140.5364 140.8072 140.9868 141.1549 141.3953 141.6538 141.7279 142.0651 142.5438 142.6704 142.8031 143.1329 143.2256 143.5212 143.8595 144.0403 144.1444 144.3954 144.5346 145.0148 145.2083 145.2504 145.4125 145.6554 145.7563 145.8997 146.0682 146.0921 146.1619 146.2518 146.3408 146.6090 146.7228 146.9545 147.2021 147.4034 147.6590 147.8301 147.9159 148.1903 148.5028 148.7122 148.8120 148.9269 149.0525 149.2012 149.4377 149.4618 149.5618 149.8027 149.8965 150.0653 150.1475 150.2850 150.4264 150.6180 150.6907 150.8672 151.1336 151.2674 151.5129 151.6814 151.9057 152.0585 152.2431 152.3169 152.9481 153.0226 153.1884 153.2612 153.4006 153.6005 153.8020 154.0839 154.2491 154.4334 154.8140 154.9057 155.0210 155.1484 155.2343 155.3550 155.5207 155.6074 155.8187 155.9938 156.2170 156.3305 156.5936 157.0531 157.2168 157.3988 157.4534 157.6245 157.9876 158.0902 158.2565 158.4303 158.5031 158.6492 158.7946 159.0318 159.1285 159.5224 159.6001 159.9160 160.1341 160.4582 160.6738 160.7512 161.1451 161.5536 162.5806 163.1494 163.5171 163.6657 163.9038 164.5125 164.6886 165.1062 166.1773 168.0018 169.3081 169.6138 170.4532 172.4139 173.1687 176.4363 177.6139 178.0154 178.6398 181.0987 182.4143 186.4733 187.2112 188.2035 188.8481 189.5331 189.9260 191.1651 192.6350 192.9586 193.7829 194.5519 195.5516 196.2795 196.8395 198.1541 203.5277 205.0245 206.9669 207.6114 208.8748 251.8893 255.3687 262.9562 551.5469 618.8414 624.7117 633.1993 633.5909 634.8969 638.5190 639.3687 639.4337 640.6042 641.6098 642.4929 643.3422 644.1827 645.1058 646.0458 646.8266 647.2203 647.6190 650.9309 657.4032 893.5296 897.5308 1199.2683 1212.5922 1217.5237 -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 0.018990 -0.352149 -0.310613 -0.480096 -0.124773 -0.161050 0.365997 -0.144909 -0.081739 0.306088 -0.315591 -0.319111 -0.171807 0.040254 -0.166703 -0.195151 -0.134748 -0.134137 -0.126233 -0.101973 -0.065449 -0.105350 0.479236 -0.280809 -0.298045 -0.184601 0.092704 0.099524 0.103359 0.110624 0.096722 0.101381 0.098866 0.108344 0.148634 0.155192 0.147182 0.111334 0.103276 0.105065 0.079115 0.076025 0.068790 0.075898 0.075133 0.059834 0.050387 0.077046 0.042377 0.078603 0.078260 0.089242 0.097262 0.093036 0.076874 0.117004 0.109525 0.117855 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 15.9810 8.3521 8.3106 8.4801 7.1248 7.1611 5.6340 6.1449 6.0817 5.6939 6.3156 6.3191 6.1718 5.9597 6.1667 6.1952 6.1347 6.1341 6.1262 6.1020 6.0654 6.1053 5.5208 6.2808 6.2980 6.1846 0.9073 0.9005 0.8966 0.8894 0.9033 0.8986 0.9011 0.8917 0.8514 0.8448 0.8528 0.8887 0.8967 0.8949 0.9209 0.9240 0.9312 0.9241 0.9249 0.9402 0.9496 0.9230 0.9576 0.9214 0.9217 0.9108 0.9027 0.9070 0.9231 0.8830 0.8905 0.8821 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 0.0190 -0.3521 -0.3106 -0.4801 -0.1248 -0.1611 0.3660 -0.1449 -0.0817 0.3061 -0.3156 -0.3191 -0.1718 0.0403 -0.1667 -0.1952 -0.1347 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1.0151 1.0166 1.0324 1.0102 1.0226 1.0104 1.0140 1.0003 1.0009 1.0041 1.0021 1.0030 0.9965 0.9903 1.0015 0.9996 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.1275 0.9719 0.8146 1.1026 0.8725 1.1067 1.8705 0.9120 0.9514 1.2409 0.9032 0.9582 0.9350 0.9491 0.9623 0.9947 1.0032 1.3317 1.3887 1.3139 0.9944 0.9859 0.9893 0.9874 0.9944 0.9777 1.4313 0.9821 1.4520 1.4172 0.9896 0.9772 0.9495 0.9995 0.9855 0.9047 0.9870 1.0022 0.9272 0.9998 1.0048 0.9306 0.9984 1.0126 0.9366 1.0027 0.9996 0.9296 1.0094 1.0046 0.9950 0.9961 1.0014 0.9987 0.9925 0.9948 0.9830 0.9772 0.9785 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 -0.033299746 -1514.959004981699 -17.22194 17.37625 0.15431 -6.20735 5.26389 -0.94346 -25.10842 23.49736 -1.61106 1.87335 4.76168