Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O C C 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 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.7724,2.1102,.2852;-1.7027,.3859,-1.1379;2.3467,1.2417,.6204;-4.482,-.2508,.2234;-3.4245,-1.1629,.765;-3.1811,.3353,.7482;-4.7658,-.2884,-1.2582;-5.7109,.0509,1.0471;-3.5404,-1.8503,2.0653;-2.1577,.9041,-.1439;-3.2064,-3.1192,2.324;-3.3532,-3.6839,3.7053;-2.6567,-4.0829,1.3162;-.7901,2.8127,-.4727;.5869,2.3049,-.2216;1.763,2.7046,-.9348;1.0024,1.419,.7109;2.7992,2.0326,-.3815;4.2509,1.9907,-.689;4.6978,.6189,-1.1329;4.2752,.1075,-2.3582;5.5164,-.1627,-.3259;4.669,-1.1565,-2.7701;5.9126,-1.4304,-.7356;5.4894,-1.9309,-1.9581;-2.8796,-1.7015,-.0028;-3.272,.8432,1.7019;-3.9188,-.6269,-1.8505;-5.591,-.9765,-1.4507;-5.067,.6942,-1.6264;-5.4949,.165,2.1083;-6.1758,.9776,.7059;-6.4481,-.7471,.9397;-3.9219,-1.2526,2.8882;-3.7081,-2.9416,4.42;-2.4005,-4.0762,4.0705;-4.0539,-4.5229,3.7131;-3.1969,-5.0314,1.3625;-1.6112,-4.3147,1.5366;-2.7078,-3.7255,.2897;-.8774,3.8513,-.1522;-1.0256,2.7848,-1.5389;1.8213,3.4013,-1.7564;.4943,.8512,1.4744;4.8313,2.3041,.183;4.4425,2.7237,-1.4745;3.6328,.7055,-2.9948;5.852,.2241,.629;4.3355,-1.5395,-3.726;6.5525,-2.0257,-.0971;5.7963,-2.9181,-2.2784; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2056.7060841658 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 8.100e-06 Time for diagonalization 0.270 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.246 sec Total time needed 0.522 sec 8 8 8 6 6 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.7724,2.1102,.2852;-1.7027,.3859,-1.1379;2.3467,1.2417,.6205;-4.482,-.2508,.2234;-3.4245,-1.1629,.765;-3.1811,.3353,.7482;-4.7658,-.2884,-1.2582;-5.7109,.0509,1.0471;-3.5404,-1.8503,2.0653;-2.1577,.9041,-.1439;-3.2064,-3.1192,2.324;-3.3532,-3.6839,3.7053;-2.6567,-4.0829,1.3162;-.7901,2.8127,-.4727;.5869,2.3049,-.2216;1.763,2.7046,-.9348;1.0024,1.419,.7109;2.7992,2.0326,-.3815;4.2509,1.9907,-.689;4.6978,.6189,-1.1329;4.2752,.1075,-2.3582;5.5164,-.1627,-.3259;4.669,-1.1565,-2.7701;5.9126,-1.4304,-.7356;5.4894,-1.9309,-1.9581;-2.8796,-1.7016,-.0028;-3.272,.8432,1.7019;-3.9188,-.6269,-1.8505;-5.591,-.9765,-1.4507;-5.067,.6942,-1.6264;-5.4949,.165,2.1083;-6.1758,.9776,.7059;-6.4481,-.7471,.9397;-3.9219,-1.2526,2.8882;-3.7081,-2.9416,4.42;-2.4005,-4.0762,4.0705;-4.0539,-4.5229,3.7131;-3.1969,-5.0314,1.3625;-1.6112,-4.3147,1.5366;-2.7078,-3.7255,.2897;-.8774,3.8513,-.1522;-1.0256,2.7848,-1.5389;1.8213,3.4013,-1.7564;.4943,.8512,1.4744;4.8313,2.3041,.183;4.4425,2.7237,-1.4745;3.6328,.7055,-2.9948;5.852,.2241,.629;4.3355,-1.5395,-3.726;6.5525,-2.0257,-.0971;5.7963,-2.9181,-2.2784; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.7724,2.1102,.2852;-1.7027,.3859,-1.1379;2.3467,1.2417,.6204;-4.482,-.2508,.2234;-3.4245,-1.1629,.765;-3.1811,.3353,.7482;-4.7658,-.2884,-1.2582;-5.7109,.0509,1.0471;-3.5404,-1.8503,2.0653;-2.1577,.9041,-.1439;-3.2064,-3.1192,2.324;-3.3532,-3.6839,3.7053;-2.6567,-4.0829,1.3162;-.7901,2.8127,-.4727;.5869,2.3049,-.2216;1.763,2.7046,-.9348;1.0024,1.419,.7109;2.7992,2.0326,-.3815;4.2509,1.9907,-.689;4.6978,.6189,-1.1329;4.2752,.1075,-2.3582;5.5164,-.1627,-.3259;4.669,-1.1565,-2.7701;5.9126,-1.4304,-.7356;5.4894,-1.9309,-1.9581;-2.8796,-1.7015,-.0028;-3.272,.8432,1.7019;-3.9188,-.6269,-1.8505;-5.591,-.9765,-1.4507;-5.067,.6942,-1.6264;-5.4949,.165,2.1083;-6.1758,.9776,.7059;-6.4481,-.7471,.9397;-3.9219,-1.2526,2.8882;-3.7081,-2.9416,4.42;-2.4005,-4.0762,4.0705;-4.0539,-4.5229,3.7131;-3.1969,-5.0314,1.3625;-1.6112,-4.3147,1.5366;-2.7078,-3.7255,.2897;-.8774,3.8513,-.1522;-1.0256,2.7848,-1.5389;1.8213,3.4013,-1.7564;.4943,.8512,1.4744;4.8313,2.3041,.183;4.4425,2.7237,-1.4745;3.6328,.7055,-2.9948;5.852,.2241,.629;4.3355,-1.5395,-3.726;6.5525,-2.0257,-.0971;5.7963,-2.9181,-2.2784; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 1.5200 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 3049 GEPOL Volume 2431.7632 GEPOL Surface-area 1446.8118 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -1079.74107885 2056.70608417 -3136.44716302 -5553.13691194 2416.68974892 -0.03369227 -2154.59182507 1074.85074622 2.00454978 91.000049618559 91.000049618559 182.000099237118 -106.463185951784 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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8.2088 8.3302 8.4344 8.5150 8.5876 8.6374 8.9335 9.0791 9.1181 9.2203 9.2328 9.3609 9.5549 9.8374 9.9566 10.0074 10.1909 10.3035 10.4049 10.4861 10.6776 10.7357 10.8091 10.9125 10.9624 11.1145 11.2208 11.2672 11.3282 11.5497 11.5975 11.6444 11.7427 11.8008 11.9415 12.0803 12.1235 12.2450 12.3231 12.3958 12.4089 12.6260 12.8004 12.8907 12.9368 13.0704 13.0936 13.1845 13.3582 13.4719 13.5658 13.6925 13.7399 13.7833 13.8319 13.9347 14.0155 14.1161 14.2291 14.2995 14.4177 14.4314 14.5707 14.6626 14.7761 14.8792 14.9411 14.9916 15.1220 15.1803 15.2200 15.2788 15.3148 15.4459 15.5241 15.5606 15.7029 15.8179 15.8497 16.0030 16.1160 16.1414 16.2080 16.3781 16.4311 16.5552 16.6450 16.7244 16.8533 16.8864 17.0444 17.0938 17.2208 17.3401 17.4971 17.6105 17.6941 17.9511 18.0382 18.0980 18.3087 18.5418 18.6476 18.9220 19.1851 19.3128 19.3865 19.4549 19.5130 19.8533 19.8948 20.0810 20.2206 20.2664 20.4785 20.7071 20.7275 20.7890 20.8350 21.0312 21.1250 21.1651 21.5447 21.5712 21.6621 21.7875 22.0956 22.1979 22.2624 22.3785 22.6176 22.8667 23.0014 23.1866 23.4016 23.4760 23.5566 23.6306 23.8149 23.9080 24.1787 24.2848 24.3426 24.5163 24.7607 24.8074 24.9772 25.1529 25.2536 25.3975 25.5594 25.7706 25.8500 26.1896 26.2804 26.3252 26.6701 26.8382 26.9742 27.0333 27.2640 27.3527 27.5290 27.7761 27.8531 27.9966 28.0678 28.1252 28.3755 28.4693 28.6486 28.8886 28.8929 29.0342 29.1384 29.2356 29.3768 29.4718 29.4825 29.6520 29.7230 29.8213 29.8502 29.9272 30.0886 30.1885 30.4137 30.4439 30.6822 30.6927 30.9212 31.0716 31.1145 31.2389 31.3586 31.4761 31.6522 31.7474 31.9318 32.0524 32.0625 32.2413 32.5840 32.7511 32.9600 33.0818 33.1112 33.1971 33.2895 33.3455 33.4992 33.6655 33.7150 33.9871 34.1052 34.1460 34.3684 34.6426 34.7136 34.9164 35.0257 35.1641 35.2976 35.4267 35.5526 35.6748 35.7760 35.9186 36.0756 36.1239 36.4123 36.4322 36.6062 36.6778 36.7264 37.0082 37.2014 37.2495 37.3841 37.6078 37.7964 37.8348 37.9844 38.0311 38.2726 38.4395 38.5965 38.6683 38.8918 39.0656 39.1001 39.1942 39.3118 39.3429 39.4547 39.6429 39.8877 40.1185 40.2789 40.3647 40.4188 40.7169 40.8189 40.9018 40.9549 40.9688 41.1341 41.2351 41.3718 41.5214 41.7651 41.8366 42.0303 42.1742 42.2668 42.6125 42.6300 42.7132 42.7782 42.8575 42.9313 43.0533 43.1139 43.2051 43.3032 43.3224 43.5215 43.6978 43.8213 43.9947 44.0641 44.3333 44.4187 44.4565 44.5528 44.7590 44.9069 44.9957 45.0501 45.3479 45.4837 45.5116 45.6551 45.7222 45.8683 46.0150 46.0783 46.2768 46.3643 46.5239 46.7321 46.7841 46.9469 47.0179 47.2568 47.4226 47.4917 47.7116 47.8753 48.0266 48.3172 48.3884 48.5419 48.7876 48.9939 49.0656 49.2626 49.3806 49.5092 49.9148 50.0440 50.1879 50.5731 50.6994 50.9198 51.0790 51.2410 51.5751 51.7633 52.0900 52.1646 52.6313 52.7807 52.9588 53.3218 53.7738 53.8071 53.9848 54.2025 54.4672 54.7953 55.2581 55.2760 55.5084 55.6538 56.2963 56.3891 56.5627 56.8471 57.2339 57.3243 57.6456 57.6598 57.9365 58.0923 58.2498 58.2973 58.6434 59.0756 59.1865 59.5757 59.9041 59.9890 60.1237 60.1916 60.5488 60.7866 60.9289 61.3826 61.5988 61.6920 61.9057 62.3940 62.6935 62.7573 62.9646 63.2348 63.5294 63.6149 64.4652 64.6407 64.7768 64.9473 65.1437 65.5625 66.0270 66.2003 66.6122 66.7934 66.9354 67.1225 67.3428 67.5457 67.6324 67.9099 68.0388 68.6674 68.9167 69.3904 69.6985 69.8816 70.0393 70.2595 70.3572 70.6121 70.6821 70.9246 71.0218 71.1980 71.5093 71.8208 72.1750 72.3705 72.4964 72.7472 72.9339 73.0594 73.2664 73.4820 73.9231 74.1315 74.2248 74.4027 74.4942 74.7259 74.8447 75.0708 75.1631 75.2078 75.5988 75.9927 76.1945 76.3050 76.5294 76.6790 76.7926 76.8885 77.1395 77.3411 77.5177 77.6904 77.7736 77.8834 78.0546 78.3133 78.4255 78.4964 78.6596 78.7448 78.8507 79.0298 79.0981 79.2012 79.2885 79.3661 79.5419 79.6369 79.7245 79.8390 80.0564 80.2213 80.2562 80.4199 80.5613 80.6259 80.7194 80.7682 81.1737 81.2652 81.3332 81.6508 81.9274 82.0010 82.0654 82.0976 82.1666 82.4054 82.4362 82.5823 82.7312 82.9562 83.1452 83.2023 83.3815 83.4071 83.5579 83.6994 83.8213 83.9827 84.0540 84.1416 84.4933 84.5308 84.6762 84.8074 84.8114 85.0869 85.1350 85.2504 85.4432 85.5185 85.6707 85.8092 85.8827 85.9171 86.0403 86.1139 86.1706 86.3663 86.4472 86.5411 86.6469 86.7339 86.8038 87.0275 87.0837 87.3208 87.5057 87.6459 87.8101 87.9185 88.0080 88.1506 88.2859 88.3707 88.5893 88.7912 88.8685 88.9856 89.1004 89.2437 89.3216 89.4975 89.6119 89.6636 89.9629 90.0925 90.1549 90.4135 90.5815 90.7116 90.8517 91.1870 91.2515 91.3780 91.5440 91.6496 91.7091 91.8204 91.9783 92.1262 92.2863 92.4464 92.5927 92.7377 92.8999 92.9915 93.0868 93.1998 93.2169 93.3280 93.4449 93.5470 93.6149 93.6385 93.7543 93.8647 93.9145 94.2322 94.3541 94.3985 94.5327 94.8223 94.9653 95.0342 95.1519 95.2337 95.2827 95.4314 95.4925 95.7092 95.8656 96.1312 96.2314 96.3357 96.4971 96.6735 96.7978 97.0143 97.2098 97.2689 97.3932 97.6103 97.6878 97.7715 97.9207 98.0096 98.1787 98.3128 98.5298 98.6493 98.7637 98.7911 99.0289 99.1149 99.1558 99.2461 99.3585 99.5626 99.6274 99.7676 99.8888 100.0021 100.1559 100.2715 100.4685 100.6826 101.0344 101.2263 101.3484 101.4280 101.6456 101.7747 101.8828 102.0572 102.2252 102.3792 102.5086 102.6261 102.7000 102.9144 103.1264 103.2639 103.2928 103.4166 103.7572 103.8232 104.0460 104.1510 104.4616 104.6517 104.8481 105.0506 105.2430 105.5194 105.5724 105.6875 105.8036 105.9618 106.0993 106.1749 106.3246 106.4615 106.5324 106.6586 106.9923 107.0858 107.2173 107.3804 107.4441 107.6671 107.7434 107.9782 108.1863 108.2588 108.5309 108.6703 108.7128 108.7832 109.1312 109.3128 109.3745 109.4635 109.6173 109.7811 109.8741 110.0337 110.1570 110.2498 110.4285 110.5441 110.5846 110.7687 110.8170 110.9707 111.1783 111.2600 111.5270 111.6388 111.7317 111.8201 112.1207 112.2128 112.2520 112.4936 112.6880 112.8919 112.9777 113.1132 113.1933 113.3782 113.5398 113.6122 113.7747 114.2232 114.3442 114.4018 114.5709 114.7918 114.9261 115.0132 115.0963 115.1819 115.3072 115.4320 115.4634 115.6905 115.8437 115.9522 116.2727 116.5232 116.6044 116.7426 116.7872 116.8272 117.0743 117.3495 117.4255 117.5063 117.6424 117.7452 117.7915 118.0206 118.2043 118.2483 118.4118 118.5461 118.6632 118.8283 119.0404 119.1818 119.1936 119.5597 119.6278 119.8014 119.8070 120.0542 120.1109 120.3434 120.6313 120.6499 120.7681 120.9024 120.9299 121.4258 121.7265 121.8910 121.9556 121.9905 122.4086 122.5260 122.9188 123.0301 123.2490 123.6397 123.7470 123.9797 124.0515 124.2617 124.5435 125.3387 125.3747 125.5746 125.8552 126.2400 126.2663 126.3690 126.4434 126.7614 126.9458 127.2692 127.5516 127.6386 127.8494 128.0161 128.4877 128.7948 128.8706 128.9446 129.2523 129.2961 129.6111 129.7292 130.0047 130.1127 130.1609 130.3436 130.6520 131.0591 131.1323 131.1537 131.3112 131.3742 131.4789 132.0403 132.3462 132.4238 132.5773 132.8811 133.1683 133.2947 133.4481 133.5949 133.6277 133.9321 134.1588 134.3827 134.4489 134.6271 134.8893 135.1239 135.2017 135.5030 135.8969 136.8455 136.9671 137.0988 137.5996 137.8127 138.1734 138.4738 138.6600 138.7455 139.1065 139.1391 139.5790 139.7172 140.2944 140.3202 140.7125 141.1137 141.2257 141.4725 141.5249 141.7525 141.8817 142.3379 142.4136 142.7579 143.1403 143.2013 143.4156 143.6128 143.8981 144.2759 144.4615 144.6380 144.6532 144.9263 145.1715 145.2995 145.5453 145.6604 145.8262 146.1455 146.2013 146.4588 146.6717 146.8211 147.2187 147.5030 147.7353 147.9303 148.4422 148.4689 148.5748 148.9181 149.1600 149.3114 149.3822 149.7296 149.8468 150.0625 150.0878 150.2873 150.4931 150.9526 151.1169 151.1520 151.5276 151.5993 151.6657 151.8121 152.2349 152.3986 152.5938 152.8236 152.9661 153.1125 153.3211 153.5030 153.7549 153.9039 154.6879 154.9346 155.2529 155.6585 155.9152 156.7791 156.8815 157.3971 157.4270 157.6063 157.8008 157.8991 158.4017 158.9060 159.0570 159.3006 159.4917 159.5601 159.8646 159.9671 160.3276 161.0818 161.1611 162.0361 162.1919 162.4104 163.0318 164.1036 165.1235 165.6751 167.8945 168.1160 168.5128 168.7354 169.8000 171.9043 172.2106 173.3132 176.5111 178.1607 178.5556 179.3870 181.8985 184.5516 185.4068 186.1990 186.6657 188.6786 188.8935 189.1981 189.6591 192.3852 193.8143 195.7260 198.8799 201.9478 204.4609 204.5948 207.2149 618.5276 621.4842 621.8930 626.6660 630.6096 632.5589 634.6987 635.2745 636.6208 637.0080 638.7310 639.1979 639.8185 641.2623 642.1533 643.2802 644.7741 647.4679 650.0900 651.6050 651.6341 659.2478 1199.9331 1206.6981 1210.4991 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 O O O C C 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 -0.296845 -0.495305 -0.293380 0.095069 0.050474 -0.089155 -0.276460 -0.271560 -0.290556 0.402108 -0.043846 -0.218884 -0.258474 0.111698 -0.039170 -0.350725 -0.057260 0.204960 -0.046280 0.019358 -0.189479 -0.179872 -0.164690 -0.162349 -0.169995 0.089757 0.088938 0.091150 0.096929 0.100189 0.089538 0.098277 0.097930 0.122041 0.088544 0.093084 0.094774 0.093868 0.100863 0.092320 0.125827 0.116007 0.163989 0.173001 0.108050 0.117884 0.145655 0.142322 0.159953 0.159117 0.160612 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 O O O C C 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 8.2968 8.4953 8.2934 5.9049 5.9495 6.0892 6.2765 6.2716 6.2906 5.5979 6.0438 6.2189 6.2585 5.8883 6.0392 6.3507 6.0573 5.7950 6.0463 5.9806 6.1895 6.1799 6.1647 6.1623 6.1700 0.9102 0.9111 0.9088 0.9031 0.8998 0.9105 0.9017 0.9021 0.8780 0.9115 0.9069 0.9052 0.9061 0.8991 0.9077 0.8742 0.8840 0.8360 0.8270 0.8920 0.8821 0.8543 0.8577 0.8400 0.8409 0.8394 8.0000 8.0000 8.0000 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 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 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1.0015 1.0103 1.0089 0.9954 0.9963 0.9978 0.9954 1.0084 0.9921 1.0112 1.0047 0.9974 1.0060 1.0058 1.0028 1.0033 0.9905 0.9904 0.9894 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.1500 0.8941 1.8595 1.1110 1.0621 0.8932 0.8678 0.9462 0.9490 0.9042 0.9977 1.0080 1.0286 1.0219 0.9870 0.9887 0.9945 0.9897 0.9896 0.9940 1.8536 0.9722 0.9616 0.9656 1.0004 0.9786 0.9829 0.9847 0.9812 1.0036 0.8863 0.9526 1.0397 1.1992 1.6500 1.6411 0.9742 0.9762 0.9249 0.8791 0.9991 1.0137 1.3507 1.3661 1.4538 0.9829 1.4262 0.9873 1.3944 0.9817 1.4135 0.9834 0.9803 0 9 0 13 1 9 2 16 2 17 3 4 3 5 3 6 3 7 4 5 4 8 4 25 5 9 5 26 6 27 6 28 6 29 7 30 7 31 7 32 8 10 8 33 10 11 10 12 11 34 11 35 11 36 12 37 12 38 12 39 13 14 13 40 13 41 14 15 14 16 15 17 15 42 16 43 17 18 18 19 18 44 18 45 19 20 19 21 20 22 20 46 21 23 21 47 22 24 22 48 23 24 23 49 24 50 -0.021660590 -1079.762739443820 -23.19799 22.71240 -0.48559 -15.53752 16.17141 0.63389 6.80063 -6.30228 0.49835 0.94126 2.39249