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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4118,-2.1733,-1.3695;3.3552,.8874,.2323;1.5634,-.3634,2.4887;4.374,-1.593,1.873;-2.5301,-.9603,.8882;-1.41,.6236,-.2213;-5.6068,2.8789,-2.3884;-5.2735,-1.1666,2.7238;-.0642,-2.0842,-1.3159;.8832,-1.2144,-.5487;-.4517,-1.5559,.0559;2.1463,-1.7387,.0691;.1369,-3.5773,-1.4038;-.678,-1.497,-2.5623;-1.4692,-.4988,.2068;2.8183,-.774,1.0613;-3.6359,-.0744,1.0061;-4.3411,.1382,-.314;-4.5367,-.7027,1.9748;-4.6415,1.4324,-.7097;-4.6644,-.9475,-1.1184;-5.2548,1.6438,-1.9381;-5.2857,-.7207,-2.3369;-5.5758,.5683,-2.756;-4.9153,3.999,-2.0081;-3.5263,4.0433,-1.988;-5.6655,5.1254,-1.7023;-2.8936,5.229,-1.6431;-5.0184,6.3081,-1.3736;-3.6324,6.3639,-1.3352;.9622,-.2066,-.944;-.4714,-2.3149,.8306;1.9629,-2.6763,.601;.783,-3.8343,-2.2438;.5676,-4.0102,-.5009;-.8244,-4.0677,-1.5675;-1.6638,-1.9266,-2.7497;-.7841,-.4145,-2.5205;-.0476,-1.7281,-3.4227;-3.3242,.887,1.4278;-4.3874,2.2624,-.0623;-4.4352,-1.959,-.8073;-5.5401,-1.5563,-2.9756;-6.0514,.7427,-3.713;-2.9368,3.1687,-2.2347;-6.7469,5.0765,-1.7279;-1.812,5.2629,-1.6214;-5.6054,7.1867,-1.1388;-3.1305,7.285,-1.0697; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5534.3135444579 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 6.762e-06 Time for diagonalization 0.423 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.372 sec Total time needed 0.803 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4118,-2.1733,-1.3695;3.3552,.8874,.2323;1.5634,-.3634,2.4887;4.374,-1.593,1.873;-2.5301,-.9603,.8882;-1.41,.6236,-.2213;-5.6068,2.8789,-2.3884;-5.2735,-1.1666,2.7238;-.0642,-2.0842,-1.3159;.8832,-1.2144,-.5487;-.4517,-1.5559,.0559;2.1463,-1.7387,.0691;.1369,-3.5773,-1.4038;-.678,-1.497,-2.5623;-1.4692,-.4988,.2068;2.8183,-.774,1.0613;-3.6359,-.0744,1.0061;-4.3411,.1382,-.314;-4.5367,-.7027,1.9748;-4.6415,1.4324,-.7097;-4.6644,-.9475,-1.1184;-5.2548,1.6438,-1.9381;-5.2857,-.7207,-2.3369;-5.5758,.5682,-2.756;-4.9153,3.999,-2.0081;-3.5263,4.0433,-1.988;-5.6655,5.1254,-1.7023;-2.8936,5.229,-1.6431;-5.0184,6.3081,-1.3736;-3.6323,6.3639,-1.3352;.9622,-.2066,-.944;-.4714,-2.3149,.8306;1.9629,-2.6763,.601;.783,-3.8343,-2.2438;.5676,-4.0102,-.5009;-.8244,-4.0677,-1.5675;-1.6638,-1.9266,-2.7497;-.7841,-.4145,-2.5205;-.0476,-1.7281,-3.4227;-3.3242,.887,1.4278;-4.3874,2.2624,-.0623;-4.4352,-1.959,-.8073;-5.5401,-1.5563,-2.9756;-6.0514,.7427,-3.713;-2.9368,3.1687,-2.2347;-6.7469,5.0765,-1.7279;-1.812,5.2629,-1.6214;-5.6054,7.1867,-1.1388;-3.1305,7.285,-1.0697; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.4118,-2.1733,-1.3695;3.3552,.8874,.2323;1.5634,-.3634,2.4887;4.374,-1.593,1.873;-2.5301,-.9603,.8882;-1.41,.6236,-.2213;-5.6068,2.8789,-2.3884;-5.2735,-1.1666,2.7238;-.0642,-2.0842,-1.3159;.8832,-1.2144,-.5487;-.4517,-1.5559,.0559;2.1463,-1.7387,.0691;.1369,-3.5773,-1.4038;-.678,-1.497,-2.5623;-1.4692,-.4988,.2068;2.8183,-.774,1.0613;-3.6359,-.0744,1.0061;-4.3411,.1382,-.314;-4.5367,-.7027,1.9748;-4.6415,1.4324,-.7097;-4.6644,-.9475,-1.1184;-5.2548,1.6438,-1.9381;-5.2857,-.7207,-2.3369;-5.5758,.5683,-2.756;-4.9153,3.999,-2.0081;-3.5263,4.0433,-1.988;-5.6655,5.1254,-1.7023;-2.8936,5.229,-1.6431;-5.0184,6.3081,-1.3736;-3.6324,6.3639,-1.3352;.9622,-.2066,-.944;-.4714,-2.3149,.8306;1.9629,-2.6763,.601;.783,-3.8343,-2.2438;.5676,-4.0102,-.5009;-.8244,-4.0677,-1.5675;-1.6638,-1.9266,-2.7497;-.7841,-.4145,-2.5205;-.0476,-1.7281,-3.4227;-3.3242,.887,1.4278;-4.3874,2.2624,-.0623;-4.4352,-1.959,-.8073;-5.5401,-1.5563,-2.9756;-6.0514,.7427,-3.713;-2.9368,3.1687,-2.2347;-6.7469,5.0765,-1.7279;-1.812,5.2629,-1.6214;-5.6054,7.1867,-1.1388;-3.1305,7.285,-1.0697; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 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 2652 GEPOL Volume 4365.4220 GEPOL Surface-area 1987.0344 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14523688 5534.31354446 -16961.45878133 -26899.05250429 9937.59372296 -0.03106256 -22834.80855852 11407.66332164 2.00170779 161.000028788997 161.000028788997 322.000057577994 -389.800640346307 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 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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149.0409 149.4778 149.8199 150.0961 150.2005 150.3818 150.6820 150.9717 151.2499 151.6787 152.2098 152.3105 152.3909 152.9198 153.3248 154.0350 154.4891 154.8947 154.9514 155.7155 155.8056 155.9702 156.0703 156.7078 157.0067 157.2464 157.3189 157.9575 158.1289 159.0717 159.2697 159.6254 159.8187 160.2391 160.3336 160.7003 160.9428 161.8992 162.1519 162.3808 162.6304 163.1814 164.4216 165.4983 167.0074 167.9396 169.1706 170.2311 171.8107 172.3472 172.7620 172.9739 174.5646 175.4150 177.6388 177.8883 179.0876 181.0395 182.5900 185.3845 186.4200 187.0212 187.4269 189.1043 189.4926 192.1356 192.3859 193.2592 195.1007 196.6270 199.0777 202.3000 204.9681 206.5291 207.0755 209.7662 211.2283 211.7077 212.8175 605.2467 618.1186 621.0764 625.6320 627.4283 630.6755 631.5564 631.9181 632.4941 634.0564 634.2437 635.1591 636.6963 636.7773 637.6785 639.7339 642.5047 643.3330 648.1954 650.9397 657.3274 658.0559 876.1868 1200.8786 1212.9137 1214.9978 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 Br Br Br Br O O O N 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 -0.083047 -0.012351 -0.012840 -0.000747 -0.270344 -0.424318 -0.323775 -0.086473 0.100863 -0.086299 -0.149851 -0.156056 -0.264075 -0.262017 0.378734 0.036957 0.402511 0.032553 -0.224009 -0.206650 -0.260743 0.302710 -0.108219 -0.233546 0.297455 -0.207468 -0.251750 -0.137582 -0.117056 -0.186451 0.114613 0.118973 0.165989 0.099218 0.091900 0.109090 0.099445 0.096198 0.103804 0.139724 0.143448 0.146692 0.158864 0.148341 0.157176 0.145391 0.159245 0.157873 0.157901 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 Br Br Br Br O O O N 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 35.0830 35.0124 35.0128 35.0007 8.2703 8.4243 8.3238 7.0865 5.8991 6.0863 6.1499 6.1561 6.2641 6.2620 5.6213 5.9630 5.5975 5.9674 6.2240 6.2066 6.2607 5.6973 6.1082 6.2335 5.7025 6.2075 6.2517 6.1376 6.1171 6.1865 0.8854 0.8810 0.8340 0.9008 0.9081 0.8909 0.9006 0.9038 0.8962 0.8603 0.8566 0.8533 0.8411 0.8517 0.8428 0.8546 0.8408 0.8421 0.8421 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 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 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 -0.0830 -0.0124 -0.0128 -0.0007 -0.2703 -0.4243 -0.3238 -0.0865 0.1009 -0.0863 -0.1499 -0.1561 -0.2641 -0.2620 0.3787 0.0370 0.4025 0.0326 -0.2240 -0.2066 -0.2607 0.3027 -0.1082 -0.2335 0.2975 -0.2075 -0.2517 -0.1376 -0.1171 -0.1865 0.1146 0.1190 0.1660 0.0992 0.0919 0.1091 0.0994 0.0962 0.1038 0.1397 0.1434 0.1467 0.1589 0.1483 0.1572 0.1454 0.1592 0.1579 0.1579 1.1812 1.2231 1.2257 1.2311 2.1311 2.0858 2.0919 3.1121 3.8695 3.7441 3.8587 4.0638 3.8965 3.8991 4.1912 4.3585 3.7300 3.5855 4.0747 3.9546 3.9653 3.7239 3.8959 4.0074 3.6796 3.9216 4.0167 3.8862 3.8779 3.9110 1.0470 1.0242 0.9944 1.0053 1.0034 1.0032 1.0024 1.0145 1.0042 1.0181 1.0064 1.0121 0.9889 1.0056 0.9992 1.0084 0.9901 0.9891 0.9905 1.1812 1.2231 1.2257 1.2311 2.1311 2.0858 2.0919 3.1121 3.8695 3.7441 3.8587 4.0638 3.8965 3.8991 4.1912 4.3585 3.7300 3.5855 4.0747 3.9546 3.9653 3.7239 3.8959 4.0074 3.6796 3.9216 4.0167 3.8862 3.8779 3.9110 1.0470 1.0242 0.9944 1.0053 1.0034 1.0032 1.0024 1.0145 1.0042 1.0181 1.0064 1.0121 0.9889 1.0056 0.9992 1.0084 0.9901 0.9891 0.9905 -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 1.0483 1.0938 1.0856 1.1221 1.1569 0.8645 1.9393 0.9838 0.9236 3.0565 0.9606 0.8610 0.9456 0.9443 0.9441 0.8919 0.9648 0.9982 1.0145 0.9846 0.9941 0.9943 0.9864 0.9870 0.9940 0.9851 0.9866 0.8779 0.9365 0.9863 1.3736 1.3287 1.3644 0.9588 1.4313 0.9979 1.3760 1.4345 0.9828 0.9821 1.3506 1.3870 1.4202 0.9681 1.4289 0.9847 1.4129 0.9765 1.4060 0.9780 0.9819 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030021433 -11427.175258310332 -158.32541 158.70069 0.37529 37.05169 -37.41682 -0.36513 -54.95285 53.76577 -1.18708 1.29743 3.29779