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 Si F O O 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 H H H H H H H H H 1 2 3 3 4 4 4 4 4 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 5 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.6506,1.5876,-.7832;1.572,-4.6789,-.6782;2.2729,2.5328,2.6113;1.9487,-2.023,-.6371;-2.9496,-.2587,-1.0984;-3.5423,-1.0863,.0436;-1.1428,1.9301,.2927;-4.1694,2.3138,.0594;-2.3681,2.3933,-2.4621;-2.5822,-1.3961,1.1987;.145,1.9995,-.2538;-1.2476,2.1015,1.6722;-1.4438,-2.2753,.7664;1.2633,2.208,.5333;-.139,2.3079,2.4852;1.1304,2.3529,1.9151;-.2522,-1.7242,.3074;-1.5841,-3.6619,.7547;.7606,-2.5319,-.1867;-.5681,-4.4815,.287;.5889,-3.9059,-.1958;2.2026,2.6558,4.0274;3.6097,2.7738,4.5581;1.9234,-1.0473,-1.603;.9253,-.97,-2.5668;2.9785,-.1456,-1.6016;.9889,.0314,-3.5264;3.0319,.8443,-2.5717;2.0353,.9437,-3.5335;-3.6469,-.2912,-1.9437;-2.0303,-.7189,-1.477;-3.9137,-2.038,-.3501;-4.4176,-.5749,.4539;-4.342,1.8795,1.0463;-4.08,3.3939,.1896;-5.0675,2.1278,-.5336;-1.5209,1.9464,-2.9875;-3.2435,2.2708,-3.1035;-2.1716,3.4634,-2.3736;-2.197,-.4698,1.6293;-3.1446,-1.8979,1.989;.2908,1.8873,-1.3229;-2.2203,2.0724,2.1504;2.2483,2.2577,.0851;-.2852,2.4308,3.5497;-.111,-.6493,.3232;-2.4988,-4.1124,1.1197;-.6773,-5.5584,.2835;1.707,1.7801,4.4583;1.6144,3.5377,4.3007;4.1214,3.6469,4.1526;3.5763,2.8813,5.6419;4.2001,1.8862,4.3298;.1063,-1.6779,-2.5813;3.7485,-.2177,-.8439;.2104,.0923,-4.2757;3.8546,1.5474,-2.5663;2.0757,1.722,-4.2837; 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 1742 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 218 Dim 1316 ENuc 2997.0734662416 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 5.112e-06 Time for diagonalization 0.386 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.440 sec Total time needed 0.834 sec 14 9 8 8 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 1 1 1 1 1 1 1 1 1 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.6506,1.5876,-.7832;1.572,-4.6789,-.6782;2.2729,2.5328,2.6113;1.9487,-2.023,-.6371;-2.9496,-.2587,-1.0984;-3.5423,-1.0863,.0436;-1.1428,1.9301,.2927;-4.1694,2.3138,.0594;-2.3681,2.3933,-2.4621;-2.5822,-1.3961,1.1987;.145,1.9995,-.2538;-1.2476,2.1015,1.6722;-1.4438,-2.2753,.7665;1.2633,2.208,.5333;-.139,2.3079,2.4852;1.1304,2.3529,1.9151;-.2522,-1.7242,.3074;-1.5841,-3.6619,.7547;.7606,-2.5319,-.1867;-.5681,-4.4815,.287;.5889,-3.9059,-.1958;2.2026,2.6558,4.0274;3.6097,2.7738,4.5581;1.9234,-1.0473,-1.603;.9253,-.97,-2.5668;2.9785,-.1456,-1.6016;.9889,.0314,-3.5264;3.0319,.8443,-2.5717;2.0353,.9437,-3.5335;-3.6469,-.2912,-1.9437;-2.0303,-.7189,-1.477;-3.9137,-2.038,-.3501;-4.4176,-.5749,.4539;-4.342,1.8795,1.0463;-4.08,3.3939,.1896;-5.0675,2.1278,-.5336;-1.5209,1.9464,-2.9875;-3.2435,2.2708,-3.1035;-2.1716,3.4634,-2.3736;-2.197,-.4698,1.6293;-3.1446,-1.8979,1.989;.2908,1.8873,-1.3229;-2.2203,2.0724,2.1504;2.2483,2.2577,.0851;-.2852,2.4308,3.5497;-.111,-.6493,.3232;-2.4988,-4.1124,1.1197;-.6773,-5.5584,.2835;1.707,1.7801,4.4583;1.6144,3.5377,4.3007;4.1214,3.6469,4.1526;3.5763,2.8813,5.6419;4.2001,1.8862,4.3298;.1063,-1.6779,-2.5813;3.7485,-.2177,-.8439;.2104,.0923,-4.2757;3.8546,1.5474,-2.5663;2.0757,1.722,-4.2837; 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" 379.3502031999997 AuxInfo=1/0/N:23,8,9,22,29,27,28,6,10,25,26,18,14,15,11,12,20,5,17,13,16,24,7,21,19,2,3,4,1/E:(2,3)(6,7)(10,11)(13,14)(15,16)/CRV:5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3/rA:58nSiFOOCCC3CCCC3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s5;s1;s1;s1;s6;s7;s7;s10;s11;s12;s3s14s15;s13;s13;s4s17;s18;s2s19s20;s3;s22;s4;s24;s24;s25;s26;s27s28;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s11;s12;s14;s15;s17;s18;s20;s22;s22;s23;s23;s23;s25;s26;s27;s28;s29;/rC:-2.6506,1.5876,-.7832;1.572,-4.6789,-.6782;2.2729,2.5328,2.6113;1.9487,-2.023,-.6371;-2.9496,-.2587,-1.0984;-3.5423,-1.0863,.0436;-1.1428,1.9301,.2927;-4.1694,2.3138,.0594;-2.3681,2.3933,-2.4621;-2.5822,-1.3961,1.1987;.145,1.9995,-.2538;-1.2476,2.1015,1.6722;-1.4438,-2.2753,.7664;1.2633,2.208,.5333;-.139,2.3079,2.4852;1.1304,2.3529,1.9151;-.2522,-1.7242,.3074;-1.5841,-3.6619,.7547;.7606,-2.5319,-.1867;-.5681,-4.4815,.287;.5889,-3.9059,-.1958;2.2026,2.6558,4.0274;3.6097,2.7738,4.5581;1.9234,-1.0473,-1.603;.9253,-.97,-2.5668;2.9785,-.1456,-1.6016;.9889,.0314,-3.5264;3.0319,.8443,-2.5717;2.0353,.9437,-3.5335;-3.6469,-.2912,-1.9437;-2.0303,-.7189,-1.477;-3.9137,-2.038,-.3501;-4.4176,-.5749,.4539;-4.342,1.8795,1.0463;-4.08,3.3939,.1896;-5.0675,2.1278,-.5336;-1.5209,1.9464,-2.9875;-3.2435,2.2708,-3.1035;-2.1716,3.4634,-2.3736;-2.197,-.4698,1.6293;-3.1446,-1.8979,1.989;.2908,1.8873,-1.3229;-2.2203,2.0724,2.1504;2.2483,2.2577,.0851;-.2852,2.4308,3.5497;-.111,-.6493,.3232;-2.4988,-4.1124,1.1197;-.6773,-5.5584,.2835;1.707,1.7801,4.4583;1.6144,3.5377,4.3007;4.1214,3.6469,4.1526;3.5763,2.8813,5.6419;4.2001,1.8862,4.3298;.1063,-1.6779,-2.5813;3.7485,-.2177,-.8439;.2104,.0923,-4.2757;3.8546,1.5474,-2.5663;2.0757,1.722,-4.2837; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Si F O C H 2.4700 1.7300 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 3387 GEPOL Volume 2928.6258 GEPOL Surface-area 1628.7239 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -1510.05330641 2997.07346624 -4507.12677265 -8024.62904183 3517.50226918 -0.02650698 -3013.96494909 1503.91164269 2.00408379 108.999914173553 108.999914173553 217.999828347106 -135.236113668389 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 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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29.7142 29.9143 29.9823 30.1850 30.2307 30.3875 30.4777 30.5929 30.6726 30.8875 30.9685 31.0412 31.1947 31.3635 31.4051 31.5089 31.6214 31.7571 31.7914 31.8486 31.9677 31.9907 32.2356 32.3209 32.4084 32.5280 32.6062 32.7362 32.8793 32.9350 33.1488 33.3524 33.4001 33.5990 33.6143 33.6792 33.7739 33.8702 33.9761 34.0718 34.2198 34.2586 34.4528 34.6082 34.6807 34.8175 34.9200 35.0337 35.1428 35.2824 35.5311 35.6239 35.7068 35.8168 35.9294 36.0255 36.1672 36.3625 36.4420 36.6125 36.7583 36.7761 36.9464 37.1167 37.1537 37.4088 37.5112 37.5727 37.6834 37.7306 37.8443 37.9718 38.0954 38.2610 38.4264 38.4677 38.5666 38.7626 38.8508 38.9481 39.0383 39.1667 39.2539 39.2676 39.4504 39.4975 39.5162 39.6740 39.8543 39.9046 39.9703 40.0655 40.0889 40.2840 40.4458 40.5122 40.6728 40.8878 40.9153 41.1660 41.2423 41.3331 41.4352 41.4588 41.6237 41.6519 41.7821 41.9091 42.0140 42.0602 42.2070 42.4116 42.5017 42.5974 42.7305 42.7745 42.8205 42.9501 43.0556 43.1680 43.2531 43.4911 43.6284 43.7595 43.8194 43.9042 44.0138 44.0740 44.2043 44.2914 44.4533 44.4877 44.6561 44.6893 44.8757 44.9794 45.0274 45.2884 45.4356 45.5137 45.5391 45.6598 45.8537 45.9590 46.1512 46.2540 46.4082 46.4785 46.6088 46.6922 46.8445 46.9372 47.2146 47.3411 47.4635 47.5041 47.6513 47.7256 47.7371 47.9975 48.0832 48.2186 48.4162 48.6172 48.6877 48.8296 49.1428 49.1957 49.3880 49.4897 49.5887 49.8172 49.8596 50.1348 50.2048 50.3388 50.3875 50.5783 50.7083 50.8562 50.9717 51.0069 51.5434 51.5952 51.7361 51.9476 52.1908 52.3169 52.3982 52.5082 53.0518 53.1464 53.1826 53.3395 53.4994 53.6818 53.8722 54.0516 54.1394 54.4346 54.6984 54.8854 55.0022 55.5092 55.6994 55.8372 55.9067 56.0611 56.2468 56.6060 56.6727 56.8840 57.2632 57.2823 57.6417 57.9249 58.0382 58.1211 58.3725 58.4077 58.5536 58.6734 58.9358 59.0505 59.0862 59.5533 59.7540 59.8286 59.9529 60.0065 60.3508 60.5961 60.7583 60.9751 61.0787 61.1959 61.6083 61.7242 61.8827 62.0004 62.2496 62.5420 62.6879 63.1023 63.1752 63.5364 63.6907 63.9751 64.1009 64.5179 64.6578 64.7245 64.8262 65.0545 65.1883 65.3455 65.6149 65.7917 66.3197 66.4805 66.6799 66.8342 67.0138 67.4213 67.5900 67.7967 67.9363 68.0874 68.1548 68.3250 68.4001 68.7850 68.8980 69.0856 69.3639 69.7247 69.8296 70.0941 70.1689 70.8185 70.9708 71.1366 71.4547 71.6127 71.7982 71.9143 71.9613 72.2399 72.4678 72.7943 72.9085 73.0922 73.2558 73.5351 73.6094 73.9332 74.0766 74.4683 74.6301 74.6817 75.0420 75.1680 75.3476 75.4999 75.6762 75.8315 76.0471 76.0799 76.2867 76.4829 76.6140 76.6756 76.9403 77.0361 77.3383 77.4357 77.6643 77.6909 77.7785 77.9171 77.9764 78.2322 78.3583 78.5665 78.7412 78.8283 78.9355 78.9558 79.2028 79.2430 79.3119 79.4758 79.6230 79.6859 79.7693 79.9003 79.9617 79.9711 80.0277 80.1795 80.2387 80.2934 80.5650 80.6506 80.7168 80.8600 81.0043 81.0896 81.2648 81.3739 81.5665 81.6627 81.9988 82.0969 82.1244 82.2683 82.3634 82.5384 82.6366 82.8222 82.9984 83.0210 83.0921 83.2014 83.3733 83.5082 83.7547 83.8838 83.9066 83.9934 84.1572 84.1822 84.3287 84.4162 84.5614 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