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:4.196,-1.8953,-.4457;3.1118,-.7665,2.6392;.3532,-2.1796,2.1595;2.9874,-3.8605,2.1041;-1.9726,-.0846,-.4418;-.4199,1.4587,.0033;-3.8033,5.4255,-1.3688;-5.1151,-.6015,.4083;1.3536,-.4086,-1.8246;1.66,-.656,-.3824;.2236,-.6884,-.8483;2.311,-1.9184,.103;1.5778,-1.4797,-2.8653;1.5924,.9826,-2.358;-.7054,.3562,-.3839;2.2217,-2.1464,1.622;-2.9839,.8365,-.0576;-3.2801,1.8541,-1.1352;-4.1694,.0158,.1999;-3.4153,3.189,-.7875;-3.4508,1.4464,-2.4534;-3.7267,4.1242,-1.7659;-3.7504,2.393,-3.4196;-3.8904,3.7331,-3.0885;-4.7052,6.2679,-1.9666;-6.0424,5.9172,-2.1069;-4.2502,7.5128,-2.3739;-6.9253,6.8296,-2.6656;-5.1471,8.4195,-2.9224;-6.484,8.081,-3.0761;1.9425,.2383,.1646;-.2288,-1.6665,-.9667;1.8683,-2.7938,-.3792;.9132,-1.3099,-3.7141;2.6016,-1.4494,-3.2396;1.3799,-2.4878,-2.501;2.5958,1.0374,-2.7839;.8828,1.2209,-3.1521;1.5209,1.7558,-1.5964;-2.7248,1.339,.8803;-3.2819,3.5081,.2394;-3.3554,.404,-2.7302;-3.8779,2.0872,-4.4497;-4.1188,4.4582,-3.8592;-6.3979,4.9482,-1.7785;-3.2053,7.7716,-2.256;-7.9678,6.5593,-2.7741;-4.7929,9.3924,-3.2378;-7.1793,8.7884,-3.5083; 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 5396.2814184853 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 7.012e-06 Time for diagonalization 0.379 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.326 sec Total time needed 0.712 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:4.196,-1.8953,-.4457;3.1118,-.7665,2.6392;.3532,-2.1796,2.1595;2.9874,-3.8605,2.1041;-1.9726,-.0846,-.4418;-.4199,1.4587,.0033;-3.8033,5.4255,-1.3688;-5.1151,-.6015,.4083;1.3536,-.4086,-1.8246;1.66,-.656,-.3824;.2236,-.6884,-.8483;2.311,-1.9184,.103;1.5778,-1.4797,-2.8653;1.5924,.9826,-2.358;-.7054,.3562,-.3839;2.2217,-2.1464,1.622;-2.9839,.8365,-.0576;-3.2801,1.8541,-1.1352;-4.1694,.0158,.1999;-3.4153,3.189,-.7875;-3.4508,1.4464,-2.4534;-3.7267,4.1242,-1.7659;-3.7504,2.393,-3.4196;-3.8904,3.7331,-3.0885;-4.7052,6.2679,-1.9666;-6.0424,5.9172,-2.1069;-4.2502,7.5128,-2.3739;-6.9253,6.8296,-2.6656;-5.1471,8.4195,-2.9224;-6.484,8.081,-3.0761;1.9425,.2383,.1646;-.2288,-1.6665,-.9667;1.8683,-2.7938,-.3792;.9132,-1.3099,-3.7141;2.6016,-1.4494,-3.2396;1.3799,-2.4878,-2.501;2.5958,1.0374,-2.7839;.8828,1.2209,-3.1521;1.5209,1.7558,-1.5964;-2.7248,1.339,.8803;-3.2819,3.5081,.2394;-3.3554,.404,-2.7302;-3.8779,2.0872,-4.4497;-4.1188,4.4582,-3.8592;-6.3979,4.9482,-1.7785;-3.2053,7.7716,-2.256;-7.9678,6.5593,-2.7741;-4.7929,9.3924,-3.2378;-7.1793,8.7884,-3.5083; 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:4.196,-1.8953,-.4457;3.1118,-.7665,2.6392;.3532,-2.1796,2.1595;2.9874,-3.8605,2.1041;-1.9726,-.0846,-.4418;-.4199,1.4587,.0033;-3.8033,5.4255,-1.3688;-5.1151,-.6015,.4083;1.3536,-.4086,-1.8246;1.66,-.656,-.3824;.2236,-.6884,-.8483;2.311,-1.9184,.103;1.5778,-1.4797,-2.8653;1.5924,.9826,-2.358;-.7054,.3562,-.3839;2.2217,-2.1464,1.622;-2.9839,.8365,-.0576;-3.2801,1.8541,-1.1352;-4.1694,.0158,.1999;-3.4153,3.189,-.7875;-3.4508,1.4464,-2.4534;-3.7267,4.1242,-1.7659;-3.7504,2.393,-3.4196;-3.8904,3.7331,-3.0885;-4.7052,6.2679,-1.9666;-6.0424,5.9172,-2.1069;-4.2502,7.5128,-2.3739;-6.9253,6.8296,-2.6656;-5.1471,8.4195,-2.9224;-6.484,8.081,-3.0761;1.9425,.2383,.1646;-.2288,-1.6665,-.9667;1.8683,-2.7938,-.3792;.9132,-1.3099,-3.7141;2.6016,-1.4494,-3.2396;1.3799,-2.4878,-2.501;2.5958,1.0374,-2.7839;.8828,1.2209,-3.1521;1.5209,1.7558,-1.5964;-2.7248,1.339,.8803;-3.2819,3.5081,.2394;-3.3554,.404,-2.7302;-3.8779,2.0872,-4.4497;-4.1188,4.4582,-3.8592;-6.3979,4.9482,-1.7785;-3.2053,7.7716,-2.256;-7.9678,6.5593,-2.7741;-4.7929,9.3924,-3.2378;-7.1793,8.7884,-3.5083; 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 2650 GEPOL Volume 4366.1099 GEPOL Surface-area 1990.5906 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14593456 5396.28141849 -16823.42735305 -26623.29863372 9799.87128067 -0.03117362 -22834.80954965 11407.66361509 2.00170783 161.000050888598 161.000050888598 322.000101777196 -389.798971236891 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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148.9820 149.2454 149.8333 149.9670 150.1058 150.2710 150.7783 150.9809 151.2217 151.7722 152.1412 152.3416 152.4460 152.7780 153.3857 154.0076 154.6071 154.8139 154.8781 155.7198 155.7700 155.9572 156.4781 156.6411 156.8837 157.2345 157.4126 157.8305 158.0429 158.7978 159.4032 159.4779 159.7540 159.8884 160.2841 160.6502 161.1134 161.5616 162.0124 162.1756 162.7244 164.2232 164.4999 165.4777 166.9518 167.9898 169.1598 170.3911 172.1341 172.3956 172.9212 173.0566 174.2300 175.8252 177.4890 178.2816 178.9194 180.7654 182.2983 184.9365 186.5508 186.7712 187.2442 188.9831 189.8269 191.9435 192.5492 193.4065 195.9199 196.2890 199.0288 201.8097 205.1067 206.2844 206.9134 209.7345 211.3674 211.8216 212.8124 605.1391 617.9830 621.1226 625.3767 627.3087 630.9932 631.3849 631.7998 632.5644 633.6953 634.2526 635.1254 636.5701 636.7002 637.4485 639.9501 642.5424 642.9205 647.8909 650.7740 657.2486 657.9891 876.2492 1200.5881 1212.8073 1214.8619 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 -0.079416 -0.011496 -0.010643 -0.002143 -0.277766 -0.431098 -0.326780 -0.086252 0.094856 -0.086920 -0.142173 -0.155752 -0.261425 -0.261557 0.382509 0.034577 0.410964 0.023015 -0.226081 -0.220480 -0.217613 0.235540 -0.148202 -0.153160 0.247058 -0.166136 -0.228491 -0.151233 -0.130571 -0.172844 0.120050 0.116107 0.164930 0.108747 0.098210 0.091962 0.099156 0.103045 0.095630 0.140404 0.135224 0.148303 0.160366 0.158178 0.157200 0.147033 0.159128 0.157438 0.158602 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 35.0794 35.0115 35.0106 35.0021 8.2778 8.4311 8.3268 7.0863 5.9051 6.0869 6.1422 6.1558 6.2614 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