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:-1.1198,2.3908,.9311;1.3858,-1.6902,-.1901;.4908,.2325,1.746;2.4575,.9674,.9409;-1.7934,1.9007,-.4985;.59,2.2552,.7792;2.1491,-2.7564,-.8397;2.2527,-3.8696,.2276;1.9473,-3.1301,1.4943;1.4456,-1.8888,1.1348;3.5144,-2.1818,-1.1761;1.3878,-3.1781,-2.0769;2.0456,-3.4853,2.826;1.0475,-.9753,2.0946;1.6361,-2.5738,3.7966;1.1451,-1.3263,3.4329;-1.7667,.4766,-.8267;-1.7518,2.807,-1.6442;-2.5776,-.3764,.1349;-3.112,2.9411,-2.3136;-2.4172,-1.8732,-.1128;-3.0702,3.854,-3.5325;1.2761,1.1354,1.1296;-2.858,-2.3318,-1.4958;-4.4408,4.0531,-4.1614;1.3371,3.3097,.1069;3.24,-4.3338,.226;1.5212,-4.6645,.0533;3.4281,-1.3273,-1.8489;4.1305,-2.9355,-1.6685;4.043,-1.8569,-.2773;1.9215,-3.9825,-2.5843;1.2839,-2.3525,-2.7828;.3913,-3.5464,-1.8263;2.4298,-4.4561,3.1133;1.7048,-2.8317,4.8449;.8305,-.6184,4.1895;-.734,.1105,-.8917;-2.179,.3767,-1.8322;-1.0001,2.4709,-2.37;-1.4298,3.7893,-1.2959;-2.2783,-.1582,1.1624;-3.6325,-.0963,.0527;-3.4865,1.9569,-2.613;-3.824,3.3327,-1.5807;-2.9936,-2.4122,.6435;-1.3732,-2.1574,.0484;-2.6569,4.8265,-3.2469;-2.3821,3.4396,-4.2759;-2.8014,-3.4179,-1.5857;-2.2348,-1.9128,-2.2878;-3.8905,-2.0398,-1.7016;-4.8749,3.1039,-4.4825;-4.3889,4.7025,-5.0368;-5.1383,4.5095,-3.4557;2.2655,3.5283,.6329;.734,4.2135,.1041;1.5726,3.0472,-.9256; 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 2750.7608071483 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 5.129e-06 Time for diagonalization 0.553 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.275 sec Total time needed 0.835 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:-1.1198,2.3908,.9311;1.3858,-1.6902,-.1901;.4908,.2325,1.746;2.4575,.9674,.9409;-1.7934,1.9007,-.4985;.59,2.2552,.7792;2.1491,-2.7564,-.8397;2.2527,-3.8696,.2276;1.9473,-3.1301,1.4943;1.4456,-1.8888,1.1348;3.5144,-2.1818,-1.1761;1.3878,-3.1781,-2.0769;2.0456,-3.4853,2.826;1.0475,-.9753,2.0946;1.6361,-2.5738,3.7966;1.1451,-1.3263,3.4329;-1.7667,.4766,-.8267;-1.7518,2.807,-1.6442;-2.5776,-.3764,.1349;-3.112,2.9411,-2.3136;-2.4172,-1.8732,-.1128;-3.0702,3.854,-3.5325;1.2761,1.1354,1.1296;-2.858,-2.3318,-1.4958;-4.4408,4.0531,-4.1614;1.3371,3.3097,.1069;3.24,-4.3338,.226;1.5212,-4.6645,.0533;3.4281,-1.3273,-1.8489;4.1305,-2.9355,-1.6685;4.0429,-1.8569,-.2773;1.9215,-3.9825,-2.5843;1.2839,-2.3525,-2.7828;.3913,-3.5464,-1.8263;2.4298,-4.4561,3.1133;1.7048,-2.8317,4.8449;.8305,-.6184,4.1895;-.734,.1105,-.8917;-2.179,.3767,-1.8322;-1.0001,2.4709,-2.37;-1.4298,3.7893,-1.2959;-2.2783,-.1582,1.1624;-3.6325,-.0963,.0527;-3.4865,1.9569,-2.613;-3.824,3.3327,-1.5807;-2.9936,-2.4122,.6435;-1.3732,-2.1574,.0484;-2.6569,4.8265,-3.2469;-2.3821,3.4396,-4.2759;-2.8014,-3.4179,-1.5857;-2.2348,-1.9128,-2.2878;-3.8905,-2.0398,-1.7016;-4.8749,3.1039,-4.4825;-4.3889,4.7025,-5.0368;-5.1383,4.5095,-3.4557;2.2655,3.5283,.6329;.734,4.2135,.1041;1.5726,3.0472,-.9256; 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:-1.1198,2.3908,.9311;1.3858,-1.6902,-.1901;.4908,.2325,1.746;2.4575,.9674,.9409;-1.7934,1.9007,-.4985;.59,2.2552,.7792;2.1491,-2.7564,-.8397;2.2527,-3.8696,.2276;1.9473,-3.1301,1.4943;1.4456,-1.8888,1.1348;3.5144,-2.1818,-1.1761;1.3878,-3.1781,-2.0769;2.0456,-3.4853,2.826;1.0475,-.9753,2.0946;1.6361,-2.5738,3.7966;1.1451,-1.3263,3.4329;-1.7667,.4766,-.8267;-1.7518,2.807,-1.6442;-2.5776,-.3764,.1349;-3.112,2.9411,-2.3136;-2.4172,-1.8732,-.1128;-3.0702,3.854,-3.5325;1.2761,1.1354,1.1296;-2.858,-2.3318,-1.4958;-4.4408,4.0531,-4.1614;1.3371,3.3097,.1069;3.24,-4.3338,.226;1.5212,-4.6645,.0533;3.4281,-1.3273,-1.8489;4.1305,-2.9355,-1.6685;4.043,-1.8569,-.2773;1.9215,-3.9825,-2.5843;1.2839,-2.3525,-2.7828;.3913,-3.5464,-1.8263;2.4298,-4.4561,3.1133;1.7048,-2.8317,4.8449;.8305,-.6184,4.1895;-.734,.1105,-.8917;-2.179,.3767,-1.8322;-1.0001,2.4709,-2.37;-1.4298,3.7893,-1.2959;-2.2783,-.1582,1.1624;-3.6325,-.0963,.0527;-3.4865,1.9569,-2.613;-3.824,3.3327,-1.5807;-2.9936,-2.4122,.6435;-1.3732,-2.1574,.0484;-2.6569,4.8265,-3.2469;-2.3821,3.4396,-4.2759;-2.8014,-3.4179,-1.5857;-2.2348,-1.9128,-2.2878;-3.8905,-2.0398,-1.7016;-4.8749,3.1039,-4.4825;-4.3889,4.7025,-5.0368;-5.1383,4.5095,-3.4557;2.2655,3.5283,.6329;.734,4.2135,.1041;1.5726,3.0472,-.9256; 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 3362 GEPOL Volume 2782.6247 GEPOL Surface-area 1588.9017 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.2s -1514.92697345 2750.76080715 -4265.68778060 -7540.71094221 3275.02316161 -0.02609590 -3024.02189816 1509.09492471 2.00386460 103.000181631140 103.000181631140 206.000363262280 -129.012085651628 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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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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133.5076 133.5470 133.8456 133.9115 134.1614 134.2831 134.5825 135.0520 135.1748 135.4915 135.7024 136.0950 136.2066 136.4631 136.5308 136.7038 136.9972 137.1364 137.2322 137.3245 137.4497 137.5807 138.0213 138.4467 138.6284 138.8125 138.8949 139.2181 139.5163 139.6319 139.7279 140.2239 140.3383 140.4031 140.6320 141.2067 141.3450 141.5389 141.7087 141.9426 142.0212 142.4928 142.7068 142.7750 143.3388 143.6854 143.9365 144.0897 144.3834 144.4377 144.6704 144.8406 145.0164 145.2221 145.2992 145.4186 145.6584 145.8864 145.9368 146.0944 146.1911 146.2936 146.4477 146.5108 146.7978 146.8950 147.1091 147.3367 147.5800 147.6018 147.8442 148.0978 148.3161 148.5469 148.6681 148.8177 148.9651 149.1267 149.1931 149.2786 149.5258 149.6580 149.6897 150.0053 150.0570 150.2250 150.3318 150.4045 150.7143 150.8321 150.9099 151.0196 151.4624 151.6787 151.8217 151.9390 152.0022 152.0406 152.3985 152.9624 153.1936 153.2753 153.3333 153.4074 153.6857 153.9834 154.0961 154.1697 154.4461 154.6068 154.7425 154.9092 155.1451 155.2402 155.3336 155.4653 155.6160 155.7111 155.8328 156.2181 156.4276 156.6559 157.0057 157.1429 157.3181 157.4700 158.0354 158.1310 158.2858 158.3188 158.5735 158.7173 158.8754 158.9318 158.9933 159.3638 159.5027 159.8845 160.0177 160.3137 160.6741 160.7607 161.0148 161.2858 162.1152 162.6018 163.1257 163.3420 163.5831 164.1897 164.5004 165.4792 166.0242 167.8189 169.4120 169.6626 170.1129 172.5130 173.3857 176.3627 177.6098 177.9910 178.5461 180.8288 182.3070 186.3139 187.4052 188.5238 188.7331 189.4601 189.6921 190.5937 192.2428 192.8069 193.3760 194.5810 195.2360 196.0962 196.8870 197.9617 203.3988 205.0298 206.9558 207.6405 208.9515 250.6146 255.0073 262.8753 550.8305 618.3906 624.4747 633.1839 633.5582 634.8790 637.5545 639.2275 639.6093 639.9323 641.6845 641.8105 643.2620 643.8405 645.1155 645.9745 646.3470 647.1513 647.5635 650.9105 657.2519 893.2755 897.6053 1199.0979 1212.7207 1217.5486 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 0.017598 -0.359223 -0.310641 -0.480985 -0.133968 -0.161197 0.364684 -0.130307 -0.072711 0.268073 -0.325966 -0.305549 -0.184375 0.078962 -0.156810 -0.206468 -0.152787 -0.091556 -0.103017 -0.099791 -0.092087 -0.085129 0.476016 -0.299120 -0.279299 -0.182796 0.099702 0.090270 0.099609 0.100803 0.110032 0.107859 0.102232 0.096001 0.148449 0.154975 0.146704 0.097268 0.115629 0.096839 0.089095 0.073016 0.076518 0.065237 0.056085 0.075031 0.034560 0.058762 0.058851 0.094828 0.080901 0.091413 0.078721 0.090597 0.078769 0.114406 0.103265 0.122022 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 15.9824 8.3592 8.3106 8.4810 7.1340 7.1612 5.6353 6.1303 6.0727 5.7319 6.3260 6.3055 6.1844 5.9210 6.1568 6.2065 6.1528 6.0916 6.1030 6.0998 6.0921 6.0851 5.5240 6.2991 6.2793 6.1828 0.9003 0.9097 0.9004 0.8992 0.8900 0.8921 0.8978 0.9040 0.8516 0.8450 0.8533 0.9027 0.8844 0.9032 0.9109 0.9270 0.9235 0.9348 0.9439 0.9250 0.9654 0.9412 0.9411 0.9052 0.9191 0.9086 0.9213 0.9094 0.9212 0.8856 0.8967 0.8780 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 0.0176 -0.3592 -0.3106 -0.4810 -0.1340 -0.1612 0.3647 -0.1303 -0.0727 0.2681 -0.3260 -0.3055 -0.1844 0.0790 -0.1568 -0.2065 -0.1528 -0.0916 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1.0223 1.0100 1.0240 1.0061 1.0084 1.0034 0.9963 1.0023 1.0008 1.0036 1.0004 1.0022 1.0093 0.9854 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 1.1573 0.9601 0.8156 1.0927 0.8693 1.1043 1.8689 0.9001 0.8949 1.2484 0.9072 0.9607 0.9517 0.9361 0.9460 1.0051 0.9893 1.3300 1.3892 1.3401 0.9949 0.9880 0.9757 0.9846 0.9953 0.9891 1.4292 0.9808 1.4430 1.4204 0.9891 0.9773 0.9054 1.0030 0.9927 0.9373 0.9981 0.9941 0.9348 1.0132 0.9993 0.9311 1.0089 0.9999 0.9300 1.0088 1.0030 0.9401 1.0019 1.0025 0.9985 0.9932 0.9936 0.9953 0.9997 0.9960 0.9752 0.9817 0.9808 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 -0.032197105 -1514.959170554652 -19.17033 18.78751 -0.38282 -0.75240 -0.09240 -0.84480 -32.86324 31.37704 -1.48620 1.75186 4.45289