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:3.6238,-1.8763,-1.3097;3.3428,.595,1.1216;1.1506,-1.1304,2.5569;3.9929,-2.3395,2.0672;-2.3682,-.579,.6281;-1.1747,.9776,-.4462;-5.2732,2.7562,-2.9343;-4.463,-.4108,3.1632;.1617,-1.5466,-1.7694;1.0341,-.9801,-.6957;-.4107,-1.2898,-.3851;2.1317,-1.764,-.0392;.2589,-3.0033,-2.1557;-.1849,-.6531,-2.9345;-1.3193,-.1658,-.0988;2.6318,-1.1929,1.2988;-3.3682,.3926,.9318;-4.3726,.4989,-.1894;-3.9848,-.0699,2.1765;-4.3607,1.6278,-.9985;-5.2483,-.5495,-.4449;-5.249,1.7099,-2.0644;-6.1226,-.4557,-1.5161;-6.1317,.6695,-2.3246;-4.8411,3.9998,-2.552;-3.9639,4.6584,-3.4004;-5.3099,4.612,-1.3964;-3.5533,5.9471,-3.0884;-4.8795,5.8945,-1.0896;-4.0026,6.5668,-1.9311;1.2518,.0757,-.8229;-.615,-2.1909,.1814;1.8216,-2.7958,.1455;1.0276,-3.1526,-2.9148;.482,-3.6615,-1.316;-.6903,-3.3356,-2.5794;-1.171,-.9001,-3.3318;-.1756,.4051,-2.6844;.5416,-.8049,-3.7346;-2.9187,1.3685,1.1392;-3.6587,2.4264,-.7955;-5.2577,-1.4318,.1835;-6.812,-1.2636,-1.7221;-6.8183,.7429,-3.1586;-3.6116,4.1685,-4.2995;-6.0047,4.0998,-.7422;-2.8727,6.4634,-3.753;-5.2406,6.3724,-.1881;-3.6755,7.5691,-1.6875; 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 5509.3821096345 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 7.141e-06 Time for diagonalization 0.376 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.325 sec Total time needed 0.709 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:3.6238,-1.8763,-1.3097;3.3428,.595,1.1216;1.1506,-1.1304,2.5569;3.9929,-2.3395,2.0672;-2.3682,-.579,.6281;-1.1747,.9776,-.4462;-5.2732,2.7562,-2.9343;-4.463,-.4108,3.1632;.1617,-1.5466,-1.7694;1.0341,-.9801,-.6957;-.4107,-1.2898,-.3851;2.1317,-1.764,-.0392;.2589,-3.0033,-2.1557;-.1849,-.6531,-2.9345;-1.3193,-.1658,-.0988;2.6318,-1.1929,1.2988;-3.3682,.3926,.9318;-4.3726,.4989,-.1894;-3.9848,-.0699,2.1765;-4.3607,1.6278,-.9985;-5.2483,-.5495,-.4449;-5.249,1.7099,-2.0644;-6.1226,-.4557,-1.5161;-6.1317,.6695,-2.3246;-4.8411,3.9998,-2.552;-3.9639,4.6584,-3.4004;-5.3099,4.612,-1.3964;-3.5533,5.9471,-3.0884;-4.8795,5.8945,-1.0896;-4.0026,6.5668,-1.9311;1.2518,.0757,-.8229;-.615,-2.1909,.1814;1.8216,-2.7958,.1455;1.0276,-3.1526,-2.9148;.482,-3.6615,-1.316;-.6903,-3.3356,-2.5794;-1.171,-.9001,-3.3318;-.1756,.4051,-2.6844;.5416,-.8049,-3.7346;-2.9187,1.3685,1.1392;-3.6587,2.4264,-.7955;-5.2577,-1.4318,.1835;-6.812,-1.2636,-1.7221;-6.8183,.7429,-3.1586;-3.6116,4.1685,-4.2995;-6.0047,4.0998,-.7422;-2.8727,6.4634,-3.753;-5.2406,6.3724,-.1881;-3.6755,7.5691,-1.6875; 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:3.6238,-1.8763,-1.3097;3.3428,.595,1.1216;1.1506,-1.1304,2.5569;3.9929,-2.3395,2.0672;-2.3682,-.579,.6281;-1.1747,.9776,-.4462;-5.2732,2.7562,-2.9343;-4.463,-.4108,3.1632;.1617,-1.5466,-1.7694;1.0341,-.9801,-.6957;-.4107,-1.2898,-.3851;2.1317,-1.764,-.0392;.2589,-3.0033,-2.1557;-.1849,-.6531,-2.9345;-1.3193,-.1658,-.0988;2.6318,-1.1929,1.2988;-3.3682,.3926,.9318;-4.3726,.4989,-.1894;-3.9848,-.0699,2.1765;-4.3607,1.6278,-.9985;-5.2483,-.5495,-.4449;-5.249,1.7099,-2.0644;-6.1226,-.4557,-1.5161;-6.1317,.6695,-2.3246;-4.8411,3.9998,-2.552;-3.9639,4.6584,-3.4004;-5.3099,4.612,-1.3964;-3.5533,5.9471,-3.0884;-4.8795,5.8945,-1.0896;-4.0026,6.5668,-1.9311;1.2518,.0757,-.8229;-.615,-2.1909,.1814;1.8216,-2.7958,.1455;1.0276,-3.1526,-2.9148;.482,-3.6615,-1.316;-.6903,-3.3356,-2.5794;-1.171,-.9001,-3.3318;-.1756,.4051,-2.6844;.5416,-.8049,-3.7346;-2.9187,1.3685,1.1392;-3.6587,2.4264,-.7955;-5.2577,-1.4318,.1835;-6.812,-1.2636,-1.7221;-6.8183,.7429,-3.1586;-3.6116,4.1685,-4.2995;-6.0047,4.0998,-.7422;-2.8727,6.4634,-3.753;-5.2406,6.3724,-.1881;-3.6755,7.5691,-1.6875; 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 2618 GEPOL Volume 4369.8768 GEPOL Surface-area 1976.9343 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14580237 5509.38210963 -16936.52791201 -26849.58857144 9913.06065943 -0.02914776 -22834.81409868 11407.66829630 2.00170740 161.000176838824 161.000176838824 322.000353677649 -389.800450160298 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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148.8818 149.2834 149.8077 150.0087 150.0645 150.3268 150.7840 151.0123 151.2395 151.8336 152.2228 152.2851 152.4615 152.7778 153.4869 154.0294 154.4477 154.8094 154.9038 155.6541 155.8323 156.0214 156.3131 156.7732 156.9923 157.2953 157.3612 157.5129 157.9219 158.7798 159.0598 159.5860 159.6248 159.9708 160.2055 160.5183 160.6963 161.8120 162.1088 162.2146 162.8121 163.2376 164.4327 165.1693 167.3408 168.1770 168.6446 170.2408 172.1524 172.6070 172.6603 172.8869 174.3812 175.7757 177.3877 178.6507 179.0217 181.1843 182.3541 185.2324 186.0976 186.6820 187.3678 189.1295 189.6375 191.9475 192.5604 193.6451 195.4552 196.2678 198.9262 201.9591 204.9990 206.5823 206.7578 209.8342 211.3601 211.9489 212.8563 604.9749 618.4398 620.3347 625.5141 627.2334 630.5250 631.6381 632.0057 632.5389 634.1397 634.4052 635.1808 636.5648 636.7490 637.4365 639.9103 642.3880 643.0573 647.8790 650.7912 657.1304 658.0093 876.5695 1200.7252 1213.1134 1214.9458 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 -0.080221 -0.011125 -0.011095 -0.001376 -0.269575 -0.441198 -0.323456 -0.086746 0.097490 -0.095525 -0.159319 -0.154029 -0.259570 -0.266439 0.412374 0.034989 0.400910 -0.015555 -0.224606 -0.166098 -0.217117 0.288315 -0.121515 -0.236426 0.279782 -0.239492 -0.199904 -0.123188 -0.137732 -0.180135 0.119312 0.117505 0.168608 0.098252 0.091814 0.108927 0.104873 0.096136 0.099260 0.135129 0.138214 0.142561 0.158948 0.147456 0.146802 0.158065 0.158021 0.159503 0.158196 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 35.0802 35.0111 35.0111 35.0014 8.2696 8.4412 8.3235 7.0867 5.9025 6.0955 6.1593 6.1540 6.2596 6.2664 5.5876 5.9650 5.5991 6.0156 6.2246 6.1661 6.2171 5.7117 6.1215 6.2364 5.7202 6.2395 6.1999 6.1232 6.1377 6.1801 0.8807 0.8825 0.8314 0.9017 0.9082 0.8911 0.8951 0.9039 0.9007 0.8649 0.8618 0.8574 0.8411 0.8525 0.8532 0.8419 0.8420 0.8405 0.8418 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 -0.0802 -0.0111 -0.0111 -0.0014 -0.2696 -0.4412 -0.3235 -0.0867 0.0975 -0.0955 -0.1593 -0.1540 -0.2596 -0.2664 0.4124 0.0350 0.4009 -0.0156 -0.2246 -0.1661 -0.2171 0.2883 -0.1215 -0.2364 0.2798 -0.2395 -0.1999 -0.1232 -0.1377 -0.1801 0.1193 0.1175 0.1686 0.0983 0.0918 0.1089 0.1049 0.0961 0.0993 0.1351 0.1382 0.1426 0.1589 0.1475 0.1468 0.1581 0.1580 0.1595 0.1582 1.1839 1.2227 1.2281 1.2307 2.1324 2.0720 2.0887 3.1119 3.8661 3.7378 3.9077 4.0624 3.9013 3.9002 4.1395 4.3446 3.7469 3.6675 4.0634 3.9028 3.9977 3.7416 3.9150 4.0160 3.6903 4.0165 3.9310 3.8821 3.8845 3.9053 1.0435 1.0237 0.9935 1.0060 1.0045 1.0023 0.9991 1.0183 1.0025 1.0191 1.0221 1.0085 0.9898 1.0063 1.0073 0.9961 0.9893 0.9899 0.9906 1.1839 1.2227 1.2281 1.2307 2.1324 2.0720 2.0887 3.1119 3.8661 3.7378 3.9077 4.0624 3.9013 3.9002 4.1395 4.3446 3.7469 3.6675 4.0634 3.9028 3.9977 3.7416 3.9150 4.0160 3.6903 4.0165 3.9310 3.8821 3.8845 3.9053 1.0435 1.0237 0.9935 1.0060 1.0045 1.0023 0.9991 1.0183 1.0025 1.0191 1.0221 1.0085 0.9898 1.0063 1.0073 0.9961 0.9893 0.9899 0.9906 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 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