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:4.1549,-2.3137,1.3242;1.695,-4.2231,-.1617;.8335,-1.743,-1.8804;3.7729,-2.7945,-2.0508;-1.3483,.9282,.4051;-1.3483,-.9669,1.5836;-5.3134,4.9607,1.0225;-3.6362,-1.0391,-1.1227;1.6421,-.0266,2.1684;1.5697,-1.1784,1.2184;.7293,.0466,.9544;2.6839,-1.5375,.2806;2.8144,.9244,2.1464;1.0761,-.2289,3.5515;-.7358,-.0835,1.0417;2.286,-2.5135,-.8408;-2.7706,.9107,.3944;-3.2597,2.229,-.1467;-3.2401,-.1958,-.4504;-4.0289,3.0423,.6702;-2.9476,2.6253,-1.4427;-4.508,4.2528,.1839;-3.4287,3.8361,-1.9126;-4.2147,4.6541,-1.1123;-5.3448,6.3291,.9948;-6.5862,6.9293,1.1496;-4.1918,7.0978,.892;-6.6732,8.3128,1.2064;-4.2963,8.4807,.937;-5.5318,9.0945,1.0944;1.0191,-2.0288,1.6084;1.0736,.7291,.1853;3.0945,-.645,-.1991;3.6167,.5638,2.7909;3.2265,1.0804,1.1495;2.505,1.9011,2.5221;1.8585,-.606,4.2124;.7216,.7165,3.9657;.2544,-.9415,3.5811;-3.1675,.7501,1.4009;-4.2694,2.7378,1.6819;-2.3475,1.9946,-2.0872;-3.2026,4.1483,-2.9236;-4.5966,5.5863,-1.5082;-7.4747,6.3162,1.2341;-3.2199,6.6324,.7844;-7.6418,8.7789,1.3339;-3.3989,9.0804,.856;-5.6033,10.1734,1.1341; 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 5387.6262515986 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 7.154e-06 Time for diagonalization 0.420 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.388 sec Total time needed 0.816 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:4.1549,-2.3137,1.3242;1.695,-4.2231,-.1617;.8335,-1.743,-1.8804;3.7729,-2.7945,-2.0508;-1.3483,.9282,.4051;-1.3483,-.9669,1.5836;-5.3134,4.9607,1.0225;-3.6362,-1.0391,-1.1227;1.6421,-.0266,2.1684;1.5697,-1.1784,1.2184;.7293,.0466,.9544;2.6839,-1.5375,.2806;2.8144,.9244,2.1464;1.0761,-.2289,3.5515;-.7358,-.0835,1.0417;2.286,-2.5135,-.8408;-2.7706,.9107,.3944;-3.2597,2.229,-.1467;-3.2401,-.1958,-.4504;-4.0289,3.0423,.6702;-2.9476,2.6253,-1.4427;-4.508,4.2528,.1839;-3.4287,3.8361,-1.9126;-4.2147,4.6541,-1.1123;-5.3448,6.3291,.9948;-6.5862,6.9293,1.1496;-4.1918,7.0978,.892;-6.6732,8.3128,1.2064;-4.2963,8.4807,.937;-5.5318,9.0945,1.0944;1.0191,-2.0288,1.6084;1.0736,.7291,.1853;3.0945,-.645,-.1991;3.6167,.5638,2.7909;3.2265,1.0804,1.1495;2.505,1.9011,2.5221;1.8585,-.606,4.2124;.7216,.7165,3.9657;.2544,-.9415,3.5811;-3.1675,.7501,1.4009;-4.2694,2.7378,1.6819;-2.3475,1.9946,-2.0872;-3.2026,4.1483,-2.9236;-4.5966,5.5863,-1.5082;-7.4747,6.3162,1.2341;-3.2199,6.6324,.7844;-7.6418,8.7789,1.3339;-3.3989,9.0804,.856;-5.6033,10.1734,1.1341; 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:4.1549,-2.3137,1.3242;1.695,-4.2231,-.1617;.8335,-1.743,-1.8804;3.7729,-2.7945,-2.0508;-1.3483,.9282,.4051;-1.3483,-.9669,1.5836;-5.3134,4.9607,1.0225;-3.6362,-1.0391,-1.1227;1.6421,-.0266,2.1684;1.5697,-1.1784,1.2184;.7293,.0466,.9544;2.6839,-1.5375,.2806;2.8144,.9244,2.1464;1.0761,-.2289,3.5515;-.7358,-.0835,1.0417;2.286,-2.5135,-.8408;-2.7706,.9107,.3944;-3.2597,2.229,-.1467;-3.2401,-.1958,-.4504;-4.0289,3.0423,.6702;-2.9476,2.6253,-1.4427;-4.508,4.2528,.1839;-3.4287,3.8361,-1.9126;-4.2147,4.6541,-1.1123;-5.3448,6.3291,.9948;-6.5862,6.9293,1.1496;-4.1918,7.0978,.892;-6.6732,8.3128,1.2064;-4.2963,8.4807,.937;-5.5318,9.0945,1.0944;1.0191,-2.0288,1.6084;1.0736,.7291,.1853;3.0945,-.645,-.1991;3.6167,.5638,2.7909;3.2265,1.0804,1.1495;2.505,1.9011,2.5221;1.8585,-.606,4.2124;.7216,.7165,3.9657;.2544,-.9415,3.5811;-3.1675,.7501,1.4009;-4.2694,2.7378,1.6819;-2.3475,1.9946,-2.0872;-3.2026,4.1483,-2.9236;-4.5966,5.5863,-1.5082;-7.4747,6.3162,1.2341;-3.2199,6.6324,.7844;-7.6418,8.7789,1.3339;-3.3989,9.0804,.856;-5.6033,10.1734,1.1341; 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 2633 GEPOL Volume 4371.3627 GEPOL Surface-area 1967.7997 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14666271 5387.62625160 -16814.77291431 -26606.48786618 9791.71495187 -0.03297350 -22834.80552283 11407.65886012 2.00170831 161.000093728899 161.000093728899 322.000187457799 -389.799110405910 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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149.0364 149.2448 149.6990 149.8709 150.1639 150.3220 150.5608 150.7999 150.9628 151.9517 151.9717 152.1814 152.5310 152.6959 153.6645 153.8635 154.5996 154.7154 154.8240 155.3388 155.8244 156.0629 156.3643 156.6794 157.0574 157.2064 157.4668 157.9282 158.3186 158.9112 159.3509 159.4737 159.5321 159.7641 160.0777 160.4949 161.0775 161.2736 161.7232 162.0443 162.9252 164.2136 164.6247 166.2572 167.2872 168.0140 169.4582 170.3880 171.0833 171.8899 172.4939 172.7066 174.0101 175.5338 177.7409 177.8935 178.6318 180.8878 182.4274 184.9507 186.3049 186.8781 187.3816 189.0192 189.4602 192.1627 192.2785 193.4285 195.3365 196.0977 198.8994 202.2217 205.2556 206.5646 206.9579 209.8216 211.5291 212.1245 212.8839 605.1778 617.8624 619.7389 625.4094 627.1646 631.0283 631.3714 631.8365 632.3475 633.6841 634.3277 635.1324 636.6336 636.6812 637.4338 639.7854 642.6511 643.6849 647.8315 650.8161 657.2675 657.9879 877.7018 1200.1700 1212.4842 1214.8692 -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 -0.080325 -0.011585 -0.013273 -0.003081 -0.270683 -0.429458 -0.323461 -0.085431 0.093857 -0.092874 -0.140950 -0.153914 -0.262505 -0.260892 0.383461 0.041000 0.434485 0.006365 -0.240908 -0.211697 -0.217601 0.260193 -0.147514 -0.175873 0.292083 -0.251375 -0.201683 -0.119317 -0.140577 -0.184854 0.118221 0.118683 0.165881 0.099376 0.091625 0.109172 0.099912 0.103147 0.095199 0.124977 0.136849 0.148742 0.160400 0.157615 0.145835 0.157488 0.157937 0.159088 0.158236 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 35.0803 35.0116 35.0133 35.0031 8.2707 8.4295 8.3235 7.0854 5.9061 6.0929 6.1410 6.1539 6.2625 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