Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 Cl F F O O O N N N C C C 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 1 2 2 3 3 3 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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:-2.6431,-5.3524,.0271;4.9648,1.2613,-1.8282;5.7099,-.3437,2.4918;-5.122,.5333,.647;1.7819,3.4566,.6025;3.189,-.4215,.9478;-4.9513,1.0132,-.6388;1.0984,1.3095,.9881;3.3315,1.8251,.5902;-4.1724,.5966,-2.8299;-4.4418,1.9975,-3.2795;-3.0323,1.5622,-3.0649;-4.4485,.1624,-1.4409;-4.038,-1.2146,-1.0811;-2.7195,-1.6004,-1.3089;-4.9233,-2.1325,-.5229;-2.2799,-2.8689,-.965;-4.5013,-3.4098,-.1912;-3.1787,-3.7639,-.4074;-4.574,1.4665,1.5653;-3.0751,1.4892,1.4743;-2.3876,2.6098,1.0331;-2.3403,.3373,1.7478;-.2842,1.4514,1.1447;-1.0073,2.6101,.8711;-.97,.3155,1.5865;2.0053,2.2696,.7285;5.2912,.4629,.343;3.836,.5643,.6551;5.806,.7864,-.9041;6.1805,-.0448,1.2796;7.1367,.6172,-1.2244;7.5206,-.2217,1.0106;7.9875,.1115,-.2528;-4.2823,-.1891,-3.5689;-4.88,2.6829,-2.566;-4.7879,2.1238,-4.2976;-2.4006,1.389,-3.927;-2.5137,1.936,-2.1897;-2.0151,-.9008,-1.7406;-5.9576,-1.8642,-.3541;-1.2486,-3.1496,-1.1314;-5.1988,-4.117,.237;-4.9897,2.4657,1.3969;-4.9083,1.1236,2.5464;-2.9357,3.5142,.7962;-2.8422,-.5618,2.0859;-.5227,3.5059,.5188;-.4203,-.5938,1.8014;1.4626,.3698,1.1125;3.9809,2.5797,.4051;7.4975,.8718,-2.2119;8.1836,-.6099,1.7722;9.0349,-.0261,-.4843; 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 1888 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 250 Dim 1345 ENuc 3481.1438287022 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 5.404e-06 Time for diagonalization 0.441 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.388 sec Total time needed 0.843 sec 17 9 9 8 8 8 7 7 7 6 6 6 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 1 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:-2.643,-5.3524,.027;4.9648,1.2613,-1.8282;5.7099,-.3437,2.4918;-5.122,.5333,.647;1.7819,3.4566,.6025;3.189,-.4215,.9478;-4.9513,1.0132,-.6388;1.0984,1.3095,.9881;3.3315,1.8251,.5902;-4.1724,.5966,-2.8299;-4.4418,1.9975,-3.2795;-3.0323,1.5622,-3.0649;-4.4485,.1624,-1.4409;-4.038,-1.2146,-1.0811;-2.7195,-1.6004,-1.3089;-4.9233,-2.1325,-.5229;-2.2799,-2.8689,-.965;-4.5013,-3.4098,-.1912;-3.1787,-3.7639,-.4074;-4.574,1.4665,1.5653;-3.0751,1.4892,1.4743;-2.3876,2.6098,1.0331;-2.3403,.3373,1.7478;-.2842,1.4514,1.1447;-1.0073,2.6101,.8711;-.97,.3155,1.5865;2.0053,2.2696,.7285;5.2912,.4629,.343;3.836,.5643,.6551;5.806,.7864,-.9041;6.1805,-.0448,1.2796;7.1367,.6172,-1.2244;7.5206,-.2217,1.0106;7.9875,.1115,-.2528;-4.2823,-.1891,-3.5689;-4.88,2.6829,-2.566;-4.7879,2.1238,-4.2976;-2.4006,1.389,-3.927;-2.5137,1.936,-2.1897;-2.0151,-.9008,-1.7406;-5.9576,-1.8642,-.3541;-1.2486,-3.1496,-1.1314;-5.1988,-4.117,.237;-4.9897,2.4657,1.3969;-4.9083,1.1236,2.5464;-2.9357,3.5142,.7962;-2.8422,-.5618,2.0859;-.5227,3.5059,.5188;-.4203,-.5938,1.8014;1.4626,.3698,1.1126;3.9809,2.5797,.4051;7.4975,.8718,-2.2119;8.1836,-.6099,1.7722;9.0349,-.0261,-.4843; 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" 463.73560639999965 AuxInfo=1/0/N:34,32,33,22,23,11,12,15,16,17,18,25,26,20,21,10,14,19,24,30,31,28,13,29,27,1,2,3,8,9,7,6,5,4/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(27,28)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,31.2,32.1,33.1/rA:54nClFFOO1O1N2NNCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;;;;s4;;;;s10;s10s11;s7s10;s13;s14;s14;s15;s16;s1s17s18;s4;s20;s21;s21;s8;s22s24;s23s24;s5s8s9;;s6s9s28;s2s28;s3s28;s30;s31;s32s33;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;s20;s22;s23;s25;s26;s8;s9;s32;s33;s34;/rC:-2.6431,-5.3524,.0271;4.9648,1.2613,-1.8282;5.7099,-.3437,2.4918;-5.122,.5333,.647;1.7819,3.4566,.6025;3.189,-.4215,.9478;-4.9513,1.0132,-.6388;1.0984,1.3095,.9881;3.3315,1.8251,.5902;-4.1724,.5966,-2.8299;-4.4418,1.9975,-3.2795;-3.0323,1.5622,-3.0649;-4.4485,.1624,-1.4409;-4.038,-1.2146,-1.0811;-2.7195,-1.6004,-1.3089;-4.9233,-2.1325,-.5229;-2.2799,-2.8689,-.965;-4.5013,-3.4098,-.1912;-3.1787,-3.7639,-.4074;-4.574,1.4665,1.5653;-3.0751,1.4892,1.4743;-2.3876,2.6098,1.0331;-2.3403,.3373,1.7478;-.2842,1.4514,1.1447;-1.0073,2.6101,.8711;-.97,.3155,1.5865;2.0053,2.2696,.7285;5.2912,.4629,.343;3.836,.5643,.6551;5.806,.7864,-.9041;6.1805,-.0448,1.2796;7.1367,.6172,-1.2244;7.5206,-.2217,1.0106;7.9875,.1115,-.2528;-4.2823,-.1891,-3.5689;-4.88,2.6829,-2.566;-4.7879,2.1238,-4.2976;-2.4006,1.389,-3.927;-2.5137,1.936,-2.1897;-2.0151,-.9008,-1.7406;-5.9576,-1.8642,-.3541;-1.2486,-3.1496,-1.1314;-5.1988,-4.117,.237;-4.9897,2.4657,1.3969;-4.9083,1.1236,2.5464;-2.9357,3.5142,.7962;-2.8422,-.5618,2.0859;-.5227,3.5059,.5188;-.4203,-.5938,1.8014;1.4626,.3698,1.1125;3.9809,2.5797,.4051;7.4975,.8718,-2.2119;8.1836,-.6099,1.7722;9.0349,-.0261,-.4843; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 3117 GEPOL Volume 3211.9487 GEPOL Surface-area 1781.6023 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -2014.66165104 3481.14382870 -5495.80547975 -9681.92326132 4186.11778158 -0.03985181 -4022.31452150 2007.65287046 2.00349103 125.000104965658 125.000104965658 250.000209931316 -167.129399718888 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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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 1265 1266 1267 1268 1269 1270 1271 1272 1273 1274 1275 1276 1277 1278 1279 1280 1281 1282 1283 1284 1285 1286 1287 1288 1289 1290 1291 1292 1293 1294 1295 1296 1297 1298 1299 1300 1301 1302 1303 1304 1305 1306 1307 1308 1309 1310 1311 1312 1313 1314 1315 1316 1317 1318 1319 1320 1321 1322 1323 1324 1325 1326 1327 1328 1329 1330 1331 1332 1333 1334 1335 1336 1337 1338 1339 1340 1341 1342 1343 1344 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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90.8330 90.8763 91.0436 91.1211 91.1659 91.4231 91.5763 91.6399 91.8086 91.9008 92.0333 92.2005 92.2646 92.4283 92.5272 92.6763 92.7520 92.8485 92.9254 93.0199 93.0870 93.3069 93.3994 93.5413 93.7053 93.7146 93.8041 93.8527 93.9499 94.1064 94.2493 94.2815 94.4823 94.5621 94.6603 94.7138 94.7418 94.9253 94.9750 95.0430 95.2010 95.3657 95.5315 95.6180 95.7383 95.8620 96.0145 96.1571 96.2105 96.3446 96.3962 96.6846 96.8250 96.9480 97.0141 97.0781 97.2008 97.2460 97.3830 97.7070 97.7991 97.9443 98.0052 98.1462 98.2345 98.3011 98.4147 98.6052 98.7195 98.9498 99.1049 99.1847 99.3172 99.5202 99.5670 99.6974 99.7646 99.8579 99.9244 100.1679 100.2554 100.3833 100.5685 100.6817 100.7782 100.9263 101.1277 101.3879 101.5463 101.7014 101.7194 101.7981 101.9517 102.2376 102.4601 102.5553 102.5775 102.7305 102.7760 102.8734 103.1900 103.4033 103.5359 103.6432 103.8945 104.0935 104.1010 104.3068 104.7399 104.8322 104.9990 105.0859 105.1848 105.3180 105.3848 105.4352 105.6062 105.6685 105.7470 105.8122 105.9719 106.0526 106.0943 106.2006 106.2391 106.4706 106.5128 106.8477 106.9254 107.0676 107.1536 107.2256 107.4516 107.5852 107.6859 107.7234 108.0889 108.1835 108.3176 108.5031 108.6112 108.7498 108.8296 109.0397 109.0665 109.5952 109.7348 109.8399 109.9120 110.0456 110.3016 110.3375 110.4044 110.6158 110.8603 110.9230 110.9431 111.1642 111.2330 111.4004 111.6445 111.7680 111.8021 111.8850 111.9684 112.2559 112.6146 112.7521 112.9181 113.1612 113.2780 113.4655 113.6891 113.8442 113.9403 114.0047 114.1209 114.2956 114.3854 114.5082 114.7594 114.9321 115.0792 115.2323 115.3884 115.4028 115.7706 116.1596 116.2943 116.4337 116.4826 116.6113 116.6694 116.7777 116.9537 117.0983 117.2075 117.3394 117.4672 117.5794 117.6257 117.6841 117.7534 117.8438 118.0945 118.1483 118.2659 118.3744 118.4812 118.5500 118.7761 118.7890 118.8802 119.0934 119.2330 119.3913 119.4728 119.5678 119.6485 119.7458 119.8334 119.9571 120.2505 120.2754 120.5663 120.7462 120.9496 121.0453 121.3956 121.6238 121.7064 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145.7656 146.0720 146.4274 146.6334 146.8762 147.1020 147.3607 147.4820 147.7926 148.0843 148.1847 148.4678 148.7752 148.7962 148.9801 149.1971 149.5142 149.6372 149.8448 149.9332 150.1165 150.3856 150.6740 150.7369 151.0289 151.1449 151.4774 151.6148 151.8904 151.9881 152.3552 152.4674 152.6764 152.9195 153.4368 153.6084 153.9179 154.1930 154.3493 155.1413 155.2937 155.4696 156.0321 156.4342 156.7071 157.3479 157.5463 157.6100 157.7849 157.9951 158.1291 158.5240 158.9403 159.3567 159.4154 159.6144 160.5127 160.6376 161.0271 161.3090 162.2104 162.3044 162.3341 163.3342 163.6769 164.3096 165.3375 166.0242 166.4679 166.7174 167.4619 168.9399 169.8058 170.0912 171.3069 171.3626 171.4582 173.0121 174.1744 175.8472 176.2059 176.6517 177.0987 177.3918 177.5694 178.2688 178.9310 180.3781 181.3880 184.2898 185.9004 186.9042 187.7689 187.8395 188.0201 188.1181 189.1117 189.1214 189.3123 189.4902 189.8347 192.2963 192.3519 192.6704 194.8288 195.5228 195.6227 196.2124 196.4616 197.2003 197.9834 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