Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 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 Br F F 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 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 1 2 2 3 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.5411,-4.1791,2.2699;.494,-2.5021,2.6935;2.0795,-1.6422,1.5374;-3.7037,1.4621,-.1472;.7516,-3.1485,.5807;1.6956,3.3628,-.1998;-3.384,-.122,-1.9377;-3.3547,1.3465,-1.5073;-2.2947,-.8875,-1.1918;-3.1058,-.1641,-3.446;-4.7778,-.7029,-1.6981;-.9486,-.6132,-1.446;-2.5789,-1.8838,-.2617;-3.125,2.5691,.5101;.0731,-1.3237,-.8369;-1.57,-2.606,.3635;-.2536,-2.33,.0549;-1.6742,2.3133,.8219;-.6709,3.0031,.1541;-1.334,1.3263,1.7446;.664,2.6942,.397;-.0028,1.045,1.9989;1.0046,1.7164,1.3185;1.3594,-2.7599,1.7058;1.5956,3.8198,-1.4838;2.1868,5.0452,-1.76;.9958,3.0814,-2.4972;2.177,5.5329,-3.0586;.9805,3.5885,-3.7885;1.5684,4.8128,-4.0772;-2.3564,1.7573,-1.7027;-4.0583,1.9211,-2.1266;-2.1697,.3277,-3.7141;-3.0541,-1.193,-3.8051;-3.9042,.3388,-3.9952;-4.8411,-1.7377,-2.0402;-5.5164,-.1297,-2.2615;-5.0809,-.6797,-.6516;-.6738,.1611,-2.1508;-3.6015,-2.1328,-.0154;-3.2361,3.4888,-.0777;-3.6912,2.7082,1.4337;1.105,-1.1124,-1.0853;-1.8187,-3.3978,1.0584;-.9389,3.7791,-.5534;-2.1105,.7832,2.2695;.2588,.2915,2.7289;2.0468,1.4927,1.5088;2.6567,5.6081,-.9631;.5476,2.1176,-2.2908;2.6435,6.4864,-3.2703;.5086,3.0134,-4.5748;1.5562,5.1993,-5.0878; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3516.4501911921 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 4.859e-06 Time for diagonalization 0.830 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.686 sec Total time needed 1.537 sec 35 9 9 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.5411,-4.1791,2.2699;.494,-2.5021,2.6935;2.0795,-1.6422,1.5374;-3.7037,1.4621,-.1472;.7516,-3.1485,.5807;1.6956,3.3628,-.1998;-3.384,-.122,-1.9377;-3.3547,1.3465,-1.5073;-2.2947,-.8875,-1.1918;-3.1058,-.1641,-3.446;-4.7778,-.7029,-1.6981;-.9486,-.6132,-1.446;-2.5789,-1.8838,-.2617;-3.125,2.5691,.5101;.0731,-1.3237,-.8369;-1.57,-2.606,.3635;-.2536,-2.33,.0549;-1.6742,2.3133,.8219;-.6709,3.0031,.1541;-1.334,1.3263,1.7446;.664,2.6942,.397;-.0028,1.045,1.9989;1.0046,1.7164,1.3185;1.3594,-2.7599,1.7058;1.5956,3.8198,-1.4838;2.1868,5.0452,-1.76;.9958,3.0814,-2.4972;2.177,5.5329,-3.0586;.9805,3.5885,-3.7885;1.5684,4.8128,-4.0772;-2.3564,1.7573,-1.7027;-4.0583,1.9211,-2.1266;-2.1697,.3277,-3.7141;-3.0541,-1.193,-3.8052;-3.9042,.3388,-3.9952;-4.8411,-1.7377,-2.0402;-5.5164,-.1297,-2.2615;-5.0809,-.6797,-.6516;-.6738,.1611,-2.1508;-3.6015,-2.1328,-.0154;-3.2361,3.4888,-.0777;-3.6912,2.7082,1.4337;1.105,-1.1124,-1.0852;-1.8187,-3.3978,1.0584;-.9389,3.7791,-.5534;-2.1105,.7832,2.2695;.2588,.2915,2.7289;2.0468,1.4927,1.5088;2.6567,5.6081,-.9631;.5476,2.1176,-2.2908;2.6435,6.4864,-3.2703;.5086,3.0134,-4.5748;1.5562,5.1993,-5.0878; 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" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.5411,-4.1791,2.2699;.494,-2.5021,2.6935;2.0795,-1.6422,1.5374;-3.7037,1.4621,-.1472;.7516,-3.1485,.5807;1.6956,3.3628,-.1998;-3.384,-.122,-1.9377;-3.3547,1.3465,-1.5073;-2.2947,-.8875,-1.1918;-3.1058,-.1641,-3.446;-4.7778,-.7029,-1.6981;-.9486,-.6132,-1.446;-2.5789,-1.8838,-.2617;-3.125,2.5691,.5101;.0731,-1.3237,-.8369;-1.57,-2.606,.3635;-.2536,-2.33,.0549;-1.6742,2.3133,.8219;-.6709,3.0031,.1541;-1.334,1.3263,1.7446;.664,2.6942,.397;-.0028,1.045,1.9989;1.0046,1.7164,1.3185;1.3594,-2.7599,1.7058;1.5956,3.8198,-1.4838;2.1868,5.0452,-1.76;.9958,3.0814,-2.4972;2.177,5.5329,-3.0586;.9805,3.5885,-3.7885;1.5684,4.8128,-4.0772;-2.3564,1.7573,-1.7027;-4.0583,1.9211,-2.1266;-2.1697,.3277,-3.7141;-3.0541,-1.193,-3.8051;-3.9042,.3388,-3.9952;-4.8411,-1.7377,-2.0402;-5.5164,-.1297,-2.2615;-5.0809,-.6797,-.6516;-.6738,.1611,-2.1508;-3.6015,-2.1328,-.0154;-3.2361,3.4888,-.0777;-3.6912,2.7082,1.4337;1.105,-1.1124,-1.0853;-1.8187,-3.3978,1.0584;-.9389,3.7791,-.5534;-2.1105,.7832,2.2695;.2588,.2915,2.7289;2.0468,1.4927,1.5088;2.6567,5.6081,-.9631;.5476,2.1176,-2.2908;2.6435,6.4864,-3.2703;.5086,3.0134,-4.5748;1.5562,5.1993,-5.0878; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 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 3035 GEPOL Volume 3290.4582 GEPOL Surface-area 1737.8129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 1.0s -3928.11296374 3516.45019119 -7444.56315493 -12429.82602945 4985.26287451 -0.02488949 -7846.91661418 3918.80365044 2.00237555 121.999870567465 121.999870567465 243.999741134931 -198.380088804755 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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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 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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155.7329 156.1486 156.3012 157.0603 157.1175 157.6018 157.6589 158.1284 158.3883 158.6772 159.2829 159.7071 159.8016 160.1410 160.3845 160.7372 160.8565 161.8080 162.2636 162.4835 162.9538 163.4444 163.5314 164.4554 165.7639 167.3952 168.3556 169.4205 169.7415 170.1228 170.9803 171.5011 171.9040 172.5811 173.0751 174.6827 175.6962 176.3518 177.4440 178.1987 180.9544 182.9738 185.6360 185.8381 186.0748 187.5316 188.4738 188.5128 188.5790 188.6952 188.8186 189.4401 189.5520 190.7103 190.8970 191.7837 192.4153 193.1085 194.9713 195.4128 195.5384 196.9019 198.1253 199.7252 199.8353 202.4090 202.4974 203.7031 204.8240 205.8952 206.6240 206.9739 207.8841 209.5435 228.3302 230.1110 231.6857 232.6975 239.6007 242.6943 244.2808 246.2560 247.6159 248.1175 618.6742 621.2894 623.6175 624.5076 628.3904 631.3162 632.0768 633.7817 634.2628 634.7816 635.2285 635.3721 636.3466 636.5681 636.8613 637.9701 638.8626 640.9577 643.3504 648.4261 651.3886 657.0744 657.6296 658.2658 1208.8666 1211.2515 1215.1814 1557.6032 1563.1501 -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 Br F F 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 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 -0.041253 -0.163888 -0.163320 -0.375531 -0.289301 -0.328467 0.401563 -0.081662 -0.053281 -0.339602 -0.367370 -0.236896 -0.165764 0.059733 -0.226455 -0.163727 0.240271 0.092149 -0.251493 -0.293443 0.332927 -0.101220 -0.277094 0.426779 0.268831 -0.223427 -0.165596 -0.139207 -0.190974 -0.160935 0.093895 0.108568 0.101638 0.110725 0.103752 0.112077 0.103499 0.096215 0.161720 0.142113 0.098824 0.108320 0.144497 0.146091 0.143911 0.135629 0.152468 0.141755 0.144360 0.157143 0.157299 0.155521 0.157634 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 Br F F 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 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 35.0413 9.1639 9.1633 8.3755 8.2893 8.3285 5.5984 6.0817 6.0533 6.3396 6.3674 6.2369 6.1658 5.9403 6.2265 6.1637 5.7597 5.9079 6.2515 6.2934 5.6671 6.1012 6.2771 5.5732 5.7312 6.2234 6.1656 6.1392 6.1910 6.1609 0.9061 0.8914 0.8984 0.8893 0.8962 0.8879 0.8965 0.9038 0.8383 0.8579 0.9012 0.8917 0.8555 0.8539 0.8561 0.8644 0.8475 0.8582 0.8556 0.8429 0.8427 0.8445 0.8424 35.0000 9.0000 9.0000 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 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 -0.0413 -0.1639 -0.1633 -0.3755 -0.2893 -0.3285 0.4016 -0.0817 -0.0533 -0.3396 -0.3674 -0.2369 -0.1658 0.0597 -0.2265 -0.1637 0.2403 0.0921 -0.2515 -0.2934 0.3329 -0.1012 -0.2771 0.4268 0.2688 -0.2234 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-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 1.1337 1.0921 1.0974 0.9469 0.9678 0.7891 1.1810 0.9515 0.9430 0.9161 0.8674 0.9226 0.8980 0.9949 0.9910 1.3161 1.3296 0.9820 0.9935 0.9875 1.0023 0.9911 0.9914 1.4532 0.9828 1.4514 0.9808 0.9092 1.0228 0.9827 1.3785 1.0082 1.4369 0.9853 1.3451 1.3325 1.3424 0.9816 1.4157 1.0099 1.3927 1.3833 0.9904 0.9970 1.3888 1.3516 1.4296 0.9853 1.4245 0.9584 1.4041 0.9790 1.4199 0.9795 0.9833 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.033010599 -3928.145974340480 -59.47251 58.43327 -1.03924 70.27127 -69.43480 0.83646 -54.30183 52.88248 -1.41935 1.94788 4.95113