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:3.8936,-2.68,1.377;2.8013,-2.6589,-1.9113;1.3166,.0438,-1.3762;4.4013,-.1449,-.9023;-2.1279,-.5192,.6732;-1.6113,-2.557,-.0774;-3.8554,4.1624,.924;-2.905,-.4095,-2.6114;.5174,-2.3613,2.2931;1.1437,-2.184,.9474;-.0669,-1.3595,1.3123;2.463,-1.5033,.7266;1.1406,-1.7553,3.5272;-.1819,-3.67,2.5638;-1.3171,-1.5844,.5675;2.7372,-1.123,-.7399;-3.356,-.5635,-.0371;-4.2042,.6035,.4005;-3.0895,-.4891,-1.4803;-3.6654,1.8836,.4391;-5.5318,.3866,.7392;-4.4612,2.9454,.8428;-6.3188,1.4609,1.1296;-5.7928,2.7405,1.1918;-4.5832,5.3075,.7246;-5.3642,5.4794,-.4111;-4.464,6.3178,1.6666;-6.0358,6.6789,-.5937;-5.1326,7.5175,1.4652;-5.9229,7.7014,.3398;.9418,-3.0047,.2663;.1074,-.3256,1.5884;2.5334,-.5878,1.32;1.6326,-.8011,3.3379;.3698,-1.5749,4.2785;1.874,-2.4332,3.9648;-.9966,-3.5331,3.2769;-.5908,-4.1323,1.6678;.525,-4.3768,3.0017;-3.89,-1.4995,.1528;-2.6337,2.0674,.1626;-5.9489,-.6117,.7039;-7.3532,1.2989,1.4026;-6.4167,3.5629,1.5175;-5.4459,4.691,-1.1494;-3.8491,6.1682,2.5453;-6.6457,6.8155,-1.4773;-5.0371,8.3083,2.1981;-6.446,8.6364,.1882; 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 5459.1675323782 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 7.133e-06 Time for diagonalization 0.432 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.382 sec Total time needed 0.822 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:3.8936,-2.68,1.377;2.8013,-2.6589,-1.9113;1.3166,.0438,-1.3762;4.4013,-.1449,-.9023;-2.1279,-.5192,.6732;-1.6113,-2.557,-.0774;-3.8554,4.1624,.924;-2.905,-.4095,-2.6114;.5174,-2.3613,2.2931;1.1437,-2.184,.9474;-.0669,-1.3595,1.3123;2.463,-1.5033,.7266;1.1406,-1.7553,3.5272;-.1819,-3.67,2.5638;-1.3171,-1.5844,.5675;2.7372,-1.123,-.7399;-3.356,-.5635,-.0371;-4.2042,.6035,.4005;-3.0895,-.4891,-1.4803;-3.6653,1.8836,.4391;-5.5318,.3866,.7392;-4.4612,2.9454,.8428;-6.3188,1.4609,1.1296;-5.7928,2.7405,1.1918;-4.5832,5.3075,.7246;-5.3642,5.4794,-.4111;-4.464,6.3178,1.6666;-6.0358,6.6789,-.5937;-5.1326,7.5175,1.4652;-5.9229,7.7014,.3398;.9418,-3.0047,.2663;.1074,-.3256,1.5884;2.5334,-.5878,1.32;1.6326,-.8011,3.3379;.3698,-1.5749,4.2785;1.874,-2.4332,3.9648;-.9966,-3.5331,3.2769;-.5908,-4.1323,1.6678;.525,-4.3768,3.0017;-3.89,-1.4995,.1528;-2.6337,2.0674,.1626;-5.9489,-.6117,.7039;-7.3532,1.2989,1.4026;-6.4167,3.5629,1.5175;-5.4459,4.691,-1.1494;-3.8491,6.1682,2.5453;-6.6457,6.8155,-1.4773;-5.0371,8.3083,2.1981;-6.446,8.6364,.1882; 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:3.8936,-2.68,1.377;2.8013,-2.6589,-1.9113;1.3166,.0438,-1.3762;4.4013,-.1449,-.9023;-2.1279,-.5192,.6732;-1.6113,-2.557,-.0774;-3.8554,4.1624,.924;-2.905,-.4095,-2.6114;.5174,-2.3613,2.2931;1.1437,-2.184,.9474;-.0669,-1.3595,1.3123;2.463,-1.5033,.7266;1.1406,-1.7553,3.5272;-.1819,-3.67,2.5638;-1.3171,-1.5844,.5675;2.7372,-1.123,-.7399;-3.356,-.5635,-.0371;-4.2042,.6035,.4005;-3.0895,-.4891,-1.4803;-3.6654,1.8836,.4391;-5.5318,.3866,.7392;-4.4612,2.9454,.8428;-6.3188,1.4609,1.1296;-5.7928,2.7405,1.1918;-4.5832,5.3075,.7246;-5.3642,5.4794,-.4111;-4.464,6.3178,1.6666;-6.0358,6.6789,-.5937;-5.1326,7.5175,1.4652;-5.9229,7.7014,.3398;.9418,-3.0047,.2663;.1074,-.3256,1.5884;2.5334,-.5878,1.32;1.6326,-.8011,3.3379;.3698,-1.5749,4.2785;1.874,-2.4332,3.9648;-.9966,-3.5331,3.2769;-.5908,-4.1323,1.6678;.525,-4.3768,3.0017;-3.89,-1.4995,.1528;-2.6337,2.0674,.1626;-5.9489,-.6117,.7039;-7.3532,1.2989,1.4026;-6.4167,3.5629,1.5175;-5.4459,4.691,-1.1494;-3.8491,6.1682,2.5453;-6.6457,6.8155,-1.4773;-5.0371,8.3083,2.1981;-6.446,8.6364,.1882; 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 2629 GEPOL Volume 4373.1218 GEPOL Surface-area 1963.6577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.14638087 5459.16753238 -16886.31391324 -26750.04619608 9863.73228284 -0.03273831 -22834.80884394 11407.66246307 2.00170797 160.999935128534 160.999935128534 321.999870257067 -389.799469666072 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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148.9628 149.2126 149.7219 149.8575 150.1097 150.3296 150.6992 150.8120 151.0835 151.6085 151.9588 152.3322 152.4586 152.7299 153.7068 153.8815 154.5211 154.7912 155.0046 155.4720 155.8297 156.1110 156.4115 156.7915 156.8835 157.1750 157.3078 157.9407 158.3585 158.8324 159.1812 159.5060 159.5771 159.8235 160.2668 160.4483 161.2692 161.5680 161.9692 162.0474 162.7851 164.1598 164.5618 166.2523 167.0707 168.2123 169.2086 170.1947 171.4520 172.3840 172.7149 173.0443 174.0014 175.8034 177.4617 177.9451 178.5344 180.8943 182.3195 184.9821 186.5403 186.8947 187.2642 188.9255 189.8299 191.9358 192.4269 193.5508 195.8454 196.1446 199.0182 201.7524 205.4356 206.4228 206.9820 209.7889 211.5461 212.3414 212.9543 605.2320 618.1086 619.9283 625.3249 627.3539 631.0582 631.2341 631.7207 632.3530 633.7016 634.2387 635.1798 636.6006 636.7378 637.3727 639.9130 642.7681 643.2389 647.7555 650.8322 657.2864 658.0267 877.6209 1200.1891 1212.1585 1214.9387 -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 -0.080734 -0.011362 -0.014131 -0.001437 -0.273696 -0.427770 -0.325593 -0.084885 0.094333 -0.099378 -0.136139 -0.148677 -0.260231 -0.260244 0.380493 0.039208 0.428899 0.003327 -0.240647 -0.218060 -0.181777 0.222754 -0.145797 -0.164229 0.249701 -0.174088 -0.225780 -0.148391 -0.131288 -0.171436 0.118614 0.119212 0.166140 0.091115 0.108731 0.098754 0.103585 0.094482 0.098703 0.127955 0.135055 0.146329 0.159984 0.157161 0.159375 0.146149 0.159312 0.157873 0.158525 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 35.0807 35.0114 35.0141 35.0014 8.2737 8.4278 8.3256 7.0849 5.9057 6.0994 6.1361 6.1487 6.2602 6.2602 5.6195 5.9608 5.5711 5.9967 6.2406 6.2181 6.1818 5.7772 6.1458 6.1642 5.7503 6.1741 6.2258 6.1484 6.1313 6.1714 0.8814 0.8808 0.8339 0.9089 0.8913 0.9012 0.8964 0.9055 0.9013 0.8720 0.8649 0.8537 0.8400 0.8428 0.8406 0.8539 0.8407 0.8421 0.8415 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 -0.0807 -0.0114 -0.0141 -0.0014 -0.2737 -0.4278 -0.3256 -0.0849 0.0943 -0.0994 -0.1361 -0.1487 -0.2602 -0.2602 0.3805 0.0392 0.4289 0.0033 -0.2406 -0.2181 -0.1818 0.2228 -0.1458 -0.1642 0.2497 -0.1741 -0.2258 -0.1484 -0.1313 -0.1714 0.1186 0.1192 0.1661 0.0911 0.1087 0.0988 0.1036 0.0945 0.0987 0.1280 0.1351 0.1463 0.1600 0.1572 0.1594 0.1461 0.1593 0.1579 0.1585 1.1827 1.2231 1.2296 1.2308 2.1559 2.0791 2.0750 3.1082 3.8726 3.7370 3.8946 4.0569 3.9024 3.9001 4.1712 4.3522 3.7174 3.7495 4.0178 4.0707 3.9512 3.8222 3.9235 3.8943 3.7107 3.9171 4.0025 3.8916 3.8882 3.8951 1.0457 1.0212 0.9947 1.0037 1.0027 1.0060 0.9998 1.0173 1.0026 1.0226 1.0284 1.0024 0.9917 0.9958 0.9953 1.0069 0.9903 0.9894 0.9902 1.1827 1.2231 1.2296 1.2308 2.1559 2.0791 2.0750 3.1082 3.8726 3.7370 3.8946 4.0569 3.9024 3.9001 4.1712 4.3522 3.7174 3.7495 4.0178 4.0707 3.9512 3.8222 3.9235 3.8943 3.7107 3.9171 4.0025 3.8916 3.8882 3.8951 1.0457 1.0212 0.9947 1.0037 1.0027 1.0060 0.9998 1.0173 1.0026 1.0226 1.0284 1.0024 0.9917 0.9958 0.9953 1.0069 0.9903 0.9894 0.9902 -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 -0.0000 0.0000 1.0505 1.0948 1.0809 1.1211 1.1462 0.8816 1.9171 0.9730 0.9069 3.0473 0.9559 0.8748 0.9479 0.9490 0.9258 0.8909 0.9683 1.0144 1.0149 0.9814 0.9960 0.9862 0.9870 0.9942 0.9914 0.9846 0.9874 0.9105 0.8963 0.9762 1.3997 1.3682 1.4461 0.9638 1.4363 0.9818 1.3441 1.4243 0.9764 0.9650 1.3613 1.3966 1.4187 0.9711 1.4235 0.9831 1.4084 0.9765 1.4084 0.9781 0.9809 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.028459701 -11427.174840566855 -158.47022 156.85596 -1.61426 67.61289 -66.57176 1.04113 53.39037 -50.40813 2.98224 3.54733 9.01660