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 Cl F F F O O O O O O O N 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 1 2 2 2 3 3 3 3 3 3 3 4 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 6 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-1.0975,2.8938,2.8432;-5.5081,2.0829,-1.1841;-4.9901,.0303,-.824;-5.6071,1.2825,.812;2.3354,-2.1007,.6001;.4348,2.91,.3809;.2551,-4.8328,-.2399;2.1311,-1.9401,-1.6253;-.2636,-2.7002,.2114;5.9586,.5262,-1.0937;4.8855,-1.2838,-.7343;4.954,-.0761,-.803;2.548,.0175,-.3434;1.9875,-3.4836,.5578;1.4949,2.1303,.0737;3.7575,.6792,-.5142;1.4119,.7469,-.039;2.7083,2.7872,-.1002;2.353,-1.4527,-.5511;-.8369,2.4566,.2017;3.8407,2.0595,-.3906;-3.4705,1.6722,-.1078;2.1998,-4.0445,1.9512;-1.6897,2.4323,1.2954;-1.3013,2.0806,-1.0505;.5287,-3.6045,.1451;-3.0139,2.0516,1.1431;-2.6147,1.6845,-1.2048;-4.8958,1.266,-.3167;-1.0959,-5.152,-.6281;-1.393,-4.7229,-2.0452;2.6224,-4.012,-.1581;.4727,.2275,.1062;2.761,3.8634,-.0041;4.7829,2.5726,-.5189;1.9712,-5.1089,1.9631;1.5659,-3.5471,2.6855;3.2414,-3.9257,2.2479;-.6367,2.1065,-1.9048;-3.6632,2.0497,2.0076;-2.963,1.3952,-2.1878;-1.8007,-4.7147,.0805;-1.1544,-6.2347,-.533;-2.3913,-5.0693,-2.3158;-.6868,-5.1625,-2.7501;-1.3754,-3.6401,-2.164; 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 1686 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 236 Dim 1182 ENuc 3326.3511338264 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 5.570e-06 Time for diagonalization 0.488 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.236 sec Total time needed 0.730 sec 17 9 9 9 8 8 8 8 8 8 8 7 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 1 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-1.0975,2.8938,2.8432;-5.5081,2.0829,-1.1841;-4.9901,.0303,-.824;-5.6071,1.2825,.812;2.3354,-2.1007,.6001;.4348,2.91,.3809;.2551,-4.8328,-.2399;2.1311,-1.9401,-1.6253;-.2636,-2.7002,.2114;5.9586,.5262,-1.0937;4.8855,-1.2838,-.7343;4.954,-.0761,-.803;2.548,.0175,-.3434;1.9875,-3.4836,.5578;1.4949,2.1303,.0737;3.7575,.6792,-.5142;1.4119,.7469,-.039;2.7083,2.7872,-.1002;2.353,-1.4527,-.5511;-.8369,2.4566,.2017;3.8407,2.0595,-.3906;-3.4705,1.6722,-.1078;2.1998,-4.0445,1.9512;-1.6897,2.4323,1.2954;-1.3013,2.0806,-1.0505;.5287,-3.6045,.1451;-3.0139,2.0516,1.1431;-2.6147,1.6845,-1.2048;-4.8958,1.266,-.3167;-1.0959,-5.152,-.6281;-1.393,-4.7229,-2.0452;2.6224,-4.012,-.1581;.4727,.2275,.1062;2.761,3.8634,-.0041;4.7829,2.5726,-.5189;1.9712,-5.1089,1.9631;1.5659,-3.5471,2.6855;3.2414,-3.9257,2.2479;-.6367,2.1065,-1.9048;-3.6632,2.0497,2.0076;-2.963,1.3952,-2.1878;-1.8007,-4.7147,.0805;-1.1544,-6.2347,-.533;-2.3913,-5.0693,-2.3158;-.6868,-5.1625,-2.7501;-1.3754,-3.6401,-2.164; 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" 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-1.0975,2.8938,2.8432;-5.5081,2.0829,-1.1841;-4.9901,.0303,-.824;-5.6071,1.2825,.812;2.3354,-2.1007,.6001;.4348,2.91,.3809;.2551,-4.8328,-.2399;2.1311,-1.9401,-1.6253;-.2636,-2.7002,.2114;5.9586,.5262,-1.0937;4.8855,-1.2838,-.7343;4.954,-.0761,-.803;2.548,.0175,-.3434;1.9875,-3.4836,.5578;1.4949,2.1303,.0737;3.7575,.6792,-.5142;1.4119,.7469,-.039;2.7083,2.7872,-.1002;2.353,-1.4527,-.5511;-.8369,2.4566,.2017;3.8407,2.0595,-.3906;-3.4705,1.6722,-.1078;2.1998,-4.0445,1.9512;-1.6897,2.4323,1.2954;-1.3013,2.0806,-1.0505;.5287,-3.6045,.1451;-3.0139,2.0516,1.1431;-2.6147,1.6845,-1.2048;-4.8958,1.266,-.3167;-1.0959,-5.152,-.6281;-1.393,-4.7229,-2.0452;2.6224,-4.012,-.1581;.4727,.2275,.1062;2.761,3.8634,-.0041;4.7829,2.5726,-.5189;1.9712,-5.1089,1.9631;1.5659,-3.5471,2.6855;3.2414,-3.9257,2.2479;-.6367,2.1065,-1.9048;-3.6632,2.0497,2.0076;-2.963,1.3952,-2.1878;-1.8007,-4.7147,.0805;-1.1544,-6.2347,-.533;-2.3913,-5.0693,-2.3158;-.6868,-5.1625,-2.7501;-1.3754,-3.6401,-2.164; 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 2691 GEPOL Volume 2831.8727 GEPOL Surface-area 1612.4598 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2074.26602739 3326.35113383 -5400.61716122 -9466.40028277 4065.78312155 -0.03586739 -4141.82420720 2067.55817981 2.00324433 117.999990724190 117.999990724190 235.999981448381 -165.656838035266 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 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 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 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 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26.2385 26.3794 26.5051 26.5656 26.8394 26.8820 27.0097 27.2049 27.3646 27.5746 27.6601 27.7449 27.9245 28.0444 28.1731 28.3262 28.4634 28.5200 28.7132 28.7650 28.8731 28.9240 29.1031 29.2019 29.3049 29.3874 29.5222 29.6309 29.8467 29.8637 29.9794 30.3052 30.3699 30.6155 30.6972 30.7417 31.0654 31.2176 31.3889 31.4424 31.6261 31.9244 32.0357 32.2084 32.4381 32.5673 32.6834 32.7966 32.8657 33.0930 33.2881 33.4128 33.6934 33.7676 33.9215 33.9767 34.1328 34.3495 34.3741 34.4706 34.6319 34.9032 34.9948 35.0875 35.1998 35.3160 35.4175 35.7409 35.9956 36.2038 36.2632 36.4245 36.5925 36.6406 36.9872 37.2202 37.3428 37.4709 37.6698 37.7697 37.8840 38.0033 38.1849 38.3269 38.6262 38.7325 38.8742 38.9295 39.1838 39.3226 39.3843 39.6931 39.8114 40.0213 40.2017 40.3478 40.5689 40.5888 40.8612 40.9317 41.1485 41.1565 41.2681 41.4543 41.6002 41.7231 41.8561 42.0353 42.1467 42.5149 42.7045 42.7900 42.8959 43.0557 43.1546 43.4347 43.5472 43.6693 43.7800 44.0110 44.0285 44.2465 44.3484 44.4318 44.5461 44.7869 44.9297 45.0422 45.1767 45.2544 45.3327 45.5861 45.6682 45.9179 46.0656 46.3865 46.6338 46.6767 46.8212 47.0236 47.1215 47.1760 47.2084 47.4129 47.5654 47.7645 48.0028 48.3075 48.4809 48.6964 48.7726 49.1428 49.2477 49.2691 49.4035 49.4628 49.9803 50.1833 50.4115 50.6824 50.7979 50.9157 51.0186 51.2215 51.4264 51.6112 51.8032 52.2925 52.3452 52.4934 52.7006 53.0217 53.0529 53.3015 53.4053 53.7293 53.8157 53.8927 54.1405 54.5019 54.5741 55.0305 55.2381 55.3099 55.5125 55.6493 55.7786 55.8962 56.0783 56.1278 56.3707 56.7838 56.8182 57.0898 57.1385 57.4106 57.6333 57.7704 57.9896 58.1503 58.3510 58.4419 58.5305 58.7901 58.8612 59.1132 59.3711 59.4794 59.5793 59.6306 59.8050 59.9258 60.0609 60.2577 60.4003 60.5143 60.5959 60.7371 60.9369 61.1777 61.3846 61.9978 62.0348 62.2842 62.3682 62.4793 62.5754 62.8370 63.0561 63.2324 63.3010 63.7045 63.8602 64.1601 64.4168 64.5706 64.7378 64.9147 65.0640 65.2220 65.4986 65.6096 65.8233 65.8703 65.9754 66.3348 66.5649 66.7434 66.8889 67.1202 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