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:3.1866,.7134,-.6769;.8279,1.237,1.7936;.8433,-1.8437,2.4017;3.5001,-.1937,2.6101;-1.7981,-1.778,-.6382;-1.3509,-3.9546,-.7964;-3.9697,2.696,-1.5447;-4.0788,-3.0449,-2.8162;1.0118,-1.6416,-2.0624;.9407,-1.0055,-.7069;.4532,-2.4208,-.8843;2.1541,-.7448,.1368;2.314,-2.1625,-2.6208;.0931,-1.0952,-3.1282;-.9646,-2.8144,-.7692;1.8564,-.3897,1.6036;-3.1906,-2.0482,-.565;-3.8819,-.7394,-.2826;-3.6659,-2.6198,-1.832;-3.6123,.3549,-1.0961;-4.752,-.631,.7901;-4.1935,1.5779,-.8003;-5.3565,.5924,1.0506;-5.073,1.6999,.2708;-2.7854,2.8401,-2.2212;-2.8463,3.2286,-3.55;-1.5621,2.6554,-1.5884;-1.667,3.4342,-4.2536;-.3925,2.8489,-2.307;-.4384,3.2373,-3.64;.1698,-.2463,-.6256;1.1099,-3.213,-.5405;2.8207,-1.6112,.1413;2.8502,-1.3781,-3.1558;2.9797,-2.5694,-1.8597;2.1121,-2.9661,-3.3312;-.8186,-.6524,-2.7307;.6097,-.3168,-3.6923;-.1904,-1.8794,-3.8324;-3.4097,-2.7697,.2278;-2.9506,.2501,-1.9478;-4.9538,-1.4877,1.4203;-6.0391,.6888,1.8844;-5.5271,2.6584,.4883;-3.8074,3.3717,-4.0277;-1.5223,2.3656,-.5459;-1.7142,3.7405,-5.2906;.5615,2.7002,-1.8174;.4785,3.3898,-4.1938; 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 5890.0063116275 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 6.574e-06 Time for diagonalization 0.401 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.354 sec Total time needed 0.763 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:3.1866,.7134,-.6769;.8279,1.237,1.7936;.8433,-1.8437,2.4017;3.5001,-.1937,2.6101;-1.7981,-1.778,-.6382;-1.3509,-3.9546,-.7964;-3.9697,2.696,-1.5447;-4.0788,-3.0449,-2.8162;1.0118,-1.6416,-2.0624;.9407,-1.0055,-.7069;.4532,-2.4208,-.8843;2.1541,-.7448,.1368;2.314,-2.1625,-2.6208;.0931,-1.0952,-3.1282;-.9646,-2.8144,-.7692;1.8564,-.3897,1.6036;-3.1906,-2.0482,-.565;-3.8819,-.7394,-.2826;-3.6659,-2.6198,-1.832;-3.6123,.3549,-1.0961;-4.752,-.631,.7901;-4.1935,1.5779,-.8003;-5.3565,.5924,1.0506;-5.073,1.6999,.2708;-2.7854,2.8401,-2.2212;-2.8463,3.2286,-3.55;-1.5621,2.6554,-1.5884;-1.667,3.4342,-4.2536;-.3925,2.8489,-2.307;-.4384,3.2373,-3.64;.1698,-.2463,-.6256;1.1099,-3.213,-.5405;2.8207,-1.6112,.1413;2.8502,-1.3781,-3.1558;2.9797,-2.5694,-1.8597;2.1121,-2.9661,-3.3312;-.8186,-.6524,-2.7307;.6097,-.3168,-3.6923;-.1904,-1.8794,-3.8324;-3.4097,-2.7697,.2278;-2.9506,.2501,-1.9478;-4.9538,-1.4877,1.4203;-6.0391,.6888,1.8844;-5.5271,2.6584,.4883;-3.8074,3.3717,-4.0277;-1.5223,2.3656,-.5459;-1.7142,3.7405,-5.2906;.5614,2.7002,-1.8174;.4785,3.3898,-4.1938; 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:3.1866,.7134,-.6769;.8279,1.237,1.7936;.8433,-1.8437,2.4017;3.5001,-.1937,2.6101;-1.7981,-1.778,-.6382;-1.3509,-3.9546,-.7964;-3.9697,2.696,-1.5447;-4.0788,-3.0449,-2.8162;1.0118,-1.6416,-2.0624;.9407,-1.0055,-.7069;.4532,-2.4208,-.8843;2.1541,-.7448,.1368;2.314,-2.1625,-2.6208;.0931,-1.0952,-3.1282;-.9646,-2.8144,-.7692;1.8564,-.3897,1.6036;-3.1906,-2.0482,-.565;-3.8819,-.7394,-.2826;-3.6659,-2.6198,-1.832;-3.6123,.3549,-1.0961;-4.752,-.631,.7901;-4.1935,1.5779,-.8003;-5.3565,.5924,1.0506;-5.073,1.6999,.2708;-2.7854,2.8401,-2.2212;-2.8463,3.2286,-3.55;-1.5621,2.6554,-1.5884;-1.667,3.4342,-4.2536;-.3925,2.8489,-2.307;-.4384,3.2373,-3.64;.1698,-.2463,-.6256;1.1099,-3.213,-.5405;2.8207,-1.6112,.1413;2.8502,-1.3781,-3.1558;2.9797,-2.5694,-1.8597;2.1121,-2.9661,-3.3312;-.8186,-.6524,-2.7307;.6097,-.3168,-3.6923;-.1904,-1.8794,-3.8324;-3.4097,-2.7697,.2278;-2.9506,.2501,-1.9478;-4.9538,-1.4877,1.4203;-6.0391,.6888,1.8844;-5.5271,2.6584,.4883;-3.8074,3.3717,-4.0277;-1.5223,2.3656,-.5459;-1.7142,3.7405,-5.2906;.5615,2.7002,-1.8174;.4785,3.3898,-4.1938; 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 2589 GEPOL Volume 4356.4607 GEPOL Surface-area 1918.0981 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14375053 5890.00631163 -17317.15006216 -27609.36176175 10292.21169959 -0.03259097 -22834.80725639 11407.66350585 2.00170765 161.000137120444 161.000137120444 322.000274240887 -389.802858682284 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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149.1753 149.9709 150.0940 150.2902 150.4135 150.5556 150.9661 151.4564 151.9514 152.1384 152.2517 152.4963 152.7777 152.9979 154.2304 154.4616 154.7270 155.1269 155.1748 155.7161 155.7843 156.3485 156.6492 156.9375 157.2918 157.3750 157.7556 158.0821 158.4095 158.8160 159.1136 159.8108 160.1681 160.3178 160.7667 161.4130 161.7077 161.9467 162.4271 162.6226 162.7650 163.3539 164.4881 166.4946 167.3593 168.5588 169.3256 170.2500 171.9807 172.3091 172.7423 173.1352 174.5475 175.6916 177.0541 177.3646 178.8519 181.0573 181.8755 185.5496 187.1189 187.2682 187.4781 188.3085 189.7258 192.1076 192.5685 193.6543 195.6297 195.9468 198.5906 202.0240 206.4110 206.5091 207.6224 210.2627 211.4853 212.1525 213.3519 605.3542 619.3333 619.7946 625.3790 627.7425 630.8830 631.9960 632.3592 632.4845 634.1275 634.3739 635.3830 636.6690 637.0905 637.4324 640.4026 643.6175 644.1982 648.1764 651.0235 657.3685 658.2280 877.9016 1198.8693 1212.9549 1215.0934 -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 -0.083904 -0.019586 -0.012317 0.000312 -0.253622 -0.424243 -0.325733 -0.081429 0.139373 -0.059533 -0.193155 -0.161077 -0.268931 -0.258248 0.410592 0.054102 0.366408 0.011506 -0.223950 -0.221746 -0.199362 0.255254 -0.110667 -0.231385 0.282188 -0.243811 -0.187755 -0.109350 -0.118387 -0.191210 0.089568 0.122442 0.170174 0.098021 0.091128 0.110781 0.057480 0.100297 0.114651 0.133553 0.174554 0.146851 0.158472 0.147892 0.145767 0.142630 0.158362 0.140960 0.156085 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 35.0839 35.0196 35.0123 34.9997 8.2536 8.4242 8.3257 7.0814 5.8606 6.0595 6.1932 6.1611 6.2689 6.2582 5.5894 5.9459 5.6336 5.9885 6.2239 6.2217 6.1994 5.7447 6.1107 6.2314 5.7178 6.2438 6.1878 6.1094 6.1184 6.1912 0.9104 0.8776 0.8298 0.9020 0.9089 0.8892 0.9425 0.8997 0.8853 0.8664 0.8254 0.8531 0.8415 0.8521 0.8542 0.8574 0.8416 0.8590 0.8439 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 -0.0839 -0.0196 -0.0123 0.0003 -0.2536 -0.4242 -0.3257 -0.0814 0.1394 -0.0595 -0.1932 -0.1611 -0.2689 -0.2582 0.4106 0.0541 0.3664 0.0115 -0.2239 -0.2217 -0.1994 0.2553 -0.1107 -0.2314 0.2822 -0.2438 -0.1878 -0.1094 -0.1184 -0.1912 0.0896 0.1224 0.1702 0.0980 0.0911 0.1108 0.0575 0.1003 0.1147 0.1336 0.1746 0.1469 0.1585 0.1479 0.1458 0.1426 0.1584 0.1410 0.1561 1.1823 1.2171 1.2281 1.2314 2.1548 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