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:3.9546,-2.7084,1.0411;2.6725,-2.1096,-2.128;1.094,.3471,-.9842;4.205,.2353,-.6934;-2.1513,-.8269,.7861;-1.6296,-2.8261,-.0523;-3.6785,3.9134,.9371;-2.9353,-.766,-2.512;.6216,-2.7894,2.1555;1.168,-2.3343,.8417;-.0861,-1.6879,1.3878;2.424,-1.5273,.7013;1.2566,-2.3504,3.4537;.0463,-4.1821,2.2257;-1.3378,-1.884,.6382;2.5975,-.8456,-.6682;-3.375,-.8459,.0681;-4.1803,.366,.4647;-3.1087,-.8176,-1.3775;-3.5816,1.6188,.5063;-5.5302,.22,.7493;-4.3405,2.726,.8552;-6.279,1.3387,1.0862;-5.6945,2.593,1.1484;-4.347,5.0872,.699;-5.0519,5.288,-.4808;-4.2469,6.0914,1.6491;-5.6665,6.5116,-.7002;-4.8576,7.3152,1.4115;-5.5726,7.5282,.2417;.9956,-3.0387,.034;.0234,-.7021,1.8256;2.4749,-.7437,1.4624;1.6534,-1.3356,3.4215;.514,-2.378,4.2531;2.068,-3.0221,3.736;-.7638,-4.2297,2.9557;-.3352,-4.5398,1.2725;.8223,-4.878,2.5492;-3.9436,-1.7561,.2826;-2.5316,1.7485,.2727;-5.9948,-.7571,.7123;-7.3309,1.2321,1.316;-6.2912,3.4509,1.4303;-5.1175,4.5029,-1.2244;-3.6919,5.9183,2.5627;-6.2162,6.6714,-1.6188;-4.7773,8.1016,2.1509;-6.0508,8.482,.0618; 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 5506.2588730332 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 6.882e-06 Time for diagonalization 0.418 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.363 sec Total time needed 0.789 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:3.9546,-2.7084,1.0411;2.6725,-2.1096,-2.128;1.094,.3471,-.9842;4.205,.2353,-.6934;-2.1513,-.8269,.7861;-1.6296,-2.8261,-.0523;-3.6785,3.9134,.9371;-2.9353,-.766,-2.512;.6216,-2.7894,2.1555;1.168,-2.3343,.8417;-.0861,-1.6879,1.3878;2.424,-1.5273,.7013;1.2566,-2.3504,3.4537;.0463,-4.1821,2.2257;-1.3378,-1.884,.6382;2.5975,-.8456,-.6682;-3.375,-.846,.0681;-4.1803,.366,.4647;-3.1087,-.8176,-1.3775;-3.5816,1.6188,.5063;-5.5302,.22,.7493;-4.3405,2.726,.8552;-6.279,1.3387,1.0862;-5.6945,2.593,1.1484;-4.347,5.0872,.699;-5.0519,5.288,-.4808;-4.2469,6.0914,1.6491;-5.6665,6.5116,-.7002;-4.8576,7.3152,1.4115;-5.5726,7.5282,.2417;.9956,-3.0387,.034;.0234,-.7021,1.8256;2.4749,-.7437,1.4624;1.6533,-1.3356,3.4215;.514,-2.378,4.2531;2.068,-3.0221,3.736;-.7638,-4.2297,2.9557;-.3352,-4.5398,1.2725;.8223,-4.878,2.5492;-3.9436,-1.7561,.2826;-2.5316,1.7485,.2727;-5.9948,-.7571,.7123;-7.3309,1.2321,1.316;-6.2912,3.4509,1.4303;-5.1175,4.5029,-1.2244;-3.6919,5.9183,2.5627;-6.2162,6.6714,-1.6188;-4.7773,8.1016,2.1509;-6.0508,8.482,.0618; 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:3.9546,-2.7084,1.0411;2.6725,-2.1096,-2.128;1.094,.3471,-.9842;4.205,.2353,-.6934;-2.1513,-.8269,.7861;-1.6296,-2.8261,-.0523;-3.6785,3.9134,.9371;-2.9353,-.766,-2.512;.6216,-2.7894,2.1555;1.168,-2.3343,.8417;-.0861,-1.6879,1.3878;2.424,-1.5273,.7013;1.2566,-2.3504,3.4537;.0463,-4.1821,2.2257;-1.3378,-1.884,.6382;2.5975,-.8456,-.6682;-3.375,-.8459,.0681;-4.1803,.366,.4647;-3.1087,-.8176,-1.3775;-3.5816,1.6188,.5063;-5.5302,.22,.7493;-4.3405,2.726,.8552;-6.279,1.3387,1.0862;-5.6945,2.593,1.1484;-4.347,5.0872,.699;-5.0519,5.288,-.4808;-4.2469,6.0914,1.6491;-5.6665,6.5116,-.7002;-4.8576,7.3152,1.4115;-5.5726,7.5282,.2417;.9956,-3.0387,.034;.0234,-.7021,1.8256;2.4749,-.7437,1.4624;1.6534,-1.3356,3.4215;.514,-2.378,4.2531;2.068,-3.0221,3.736;-.7638,-4.2297,2.9557;-.3352,-4.5398,1.2725;.8223,-4.878,2.5492;-3.9436,-1.7561,.2826;-2.5316,1.7485,.2727;-5.9948,-.7571,.7123;-7.3309,1.2321,1.316;-6.2912,3.4509,1.4303;-5.1175,4.5029,-1.2244;-3.6919,5.9183,2.5627;-6.2162,6.6714,-1.6188;-4.7773,8.1016,2.1509;-6.0508,8.482,.0618; 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 2644 GEPOL Volume 4364.7541 GEPOL Surface-area 1945.3289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14591267 5506.25887303 -16933.40478570 -26844.26614143 9910.86135574 -0.03299506 -22834.80944417 11407.66353151 2.00170783 160.999940500239 160.999940500239 321.999881000479 -389.800766269305 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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149.0726 149.1152 149.7166 149.8842 150.0994 150.4700 150.7697 150.8976 151.1671 151.6432 152.1006 152.3231 152.4977 152.8113 153.8263 153.9068 154.5180 154.8109 155.0502 155.5133 155.8954 156.0426 156.4370 156.7768 156.9122 157.1495 157.3730 157.9664 158.3662 158.7122 159.1960 159.5640 159.6107 159.8444 160.3258 160.4386 161.2553 161.5720 161.9693 162.2682 162.6971 164.1588 164.5838 166.4031 167.1490 168.2125 169.0925 170.1455 171.5043 172.4136 172.7286 173.0842 174.0550 175.8557 177.3834 178.2585 178.5263 180.9397 182.3548 184.9804 186.6249 186.9494 187.2736 188.8644 189.8550 191.8773 192.6129 193.3246 195.9483 196.1721 199.0801 201.6710 205.4855 206.4132 207.1920 209.8318 211.5380 212.6124 213.3189 605.1181 618.1662 620.0315 625.3168 627.3632 631.0475 631.1760 631.7398 632.4753 633.6879 634.2184 635.1877 636.5860 636.7276 637.4038 639.9048 642.6620 643.1558 647.7821 650.7898 657.3281 658.0523 877.8306 1200.2970 1212.1995 1214.9699 -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 -0.079663 -0.010568 -0.017675 -0.002460 -0.270888 -0.430143 -0.325220 -0.083320 0.102919 -0.110811 -0.132301 -0.147673 -0.259069 -0.263189 0.379552 0.044261 0.418568 0.011150 -0.242806 -0.210019 -0.187606 0.216554 -0.144750 -0.164820 0.244375 -0.171451 -0.221668 -0.148717 -0.133061 -0.169841 0.123135 0.117776 0.165420 0.091115 0.108725 0.099117 0.103374 0.096159 0.097419 0.131005 0.132952 0.145334 0.160107 0.156704 0.159723 0.146378 0.159314 0.157596 0.158985 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 35.0797 35.0106 35.0177 35.0025 8.2709 8.4301 8.3252 7.0833 5.8971 6.1108 6.1323 6.1477 6.2591 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