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:4.0379,-.8126,1.4196;2.0059,-3.6004,1.5794;.7805,-2.8282,-1.2074;3.8606,-3.3196,-.9369;-1.8978,.2118,-.8141;-1.6387,-.2824,1.3519;-4.4103,4.6931,-1.4953;-4.1473,-.6693,-3.057;1.1626,1.0836,.9156;1.3084,-.4033,.8723;.2662,.2628,.0037;2.4899,-1.0803,.2409;2.1439,1.9833,.2025;.634,1.6895,2.1914;-1.1602,.0277,.2922;2.3119,-2.5829,-.0337;-3.3081,.0552,-.6909;-3.9768,1.333,-.2464;-3.767,-.3467,-2.0224;-3.8729,2.4732,-1.0334;-4.6772,1.3674,.9509;-4.4971,3.645,-.6315;-5.2951,2.5469,1.342;-5.2182,3.6871,.5581;-4.4932,5.9907,-1.0661;-5.2579,6.8571,-1.8343;-3.7886,6.4537,.0381;-5.3122,8.2018,-1.4967;-3.8639,7.7985,.372;-4.6214,8.6773,-.3909;.9152,-.9065,1.7502;.4995,.3631,-1.0502;2.7506,-.6055,-.7087;2.9951,2.2162,.8429;2.5257,1.5607,-.727;1.6564,2.926,-.0521;.0905,2.6138,1.9877;-.0241,1.0239,2.7447;1.4722,1.9366,2.8456;-3.5571,-.7591,-.0035;-3.3262,2.4598,-1.9699;-4.7505,.4816,1.5685;-5.853,2.5797,2.2685;-5.7245,4.5904,.8732;-5.7967,6.4819,-2.6956;-3.181,5.782,.6318;-5.9031,8.8776,-2.1015;-3.3167,8.1603,1.233;-4.669,9.7257,-.1276; 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 5425.6970909847 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 7.052e-06 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.327 sec Total time needed 0.711 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:4.0379,-.8126,1.4196;2.0059,-3.6004,1.5794;.7805,-2.8282,-1.2074;3.8606,-3.3196,-.9369;-1.8978,.2118,-.8141;-1.6387,-.2824,1.3519;-4.4103,4.6931,-1.4953;-4.1473,-.6693,-3.057;1.1626,1.0836,.9156;1.3084,-.4033,.8723;.2662,.2628,.0037;2.4899,-1.0803,.2409;2.1439,1.9833,.2025;.634,1.6895,2.1914;-1.1602,.0277,.2922;2.3119,-2.5829,-.0337;-3.3081,.0552,-.6909;-3.9768,1.333,-.2464;-3.767,-.3467,-2.0224;-3.8729,2.4732,-1.0334;-4.6772,1.3674,.9509;-4.4971,3.645,-.6315;-5.2951,2.5469,1.342;-5.2182,3.6871,.5581;-4.4932,5.9907,-1.0662;-5.2579,6.8571,-1.8343;-3.7886,6.4537,.0381;-5.3122,8.2018,-1.4967;-3.8639,7.7985,.372;-4.6214,8.6773,-.3909;.9152,-.9065,1.7502;.4995,.3631,-1.0502;2.7506,-.6055,-.7087;2.9951,2.2162,.8429;2.5257,1.5607,-.727;1.6564,2.926,-.0521;.0905,2.6138,1.9877;-.0241,1.0239,2.7447;1.4722,1.9366,2.8456;-3.5571,-.7591,-.0035;-3.3262,2.4598,-1.9699;-4.7505,.4816,1.5685;-5.853,2.5797,2.2685;-5.7245,4.5904,.8732;-5.7967,6.4819,-2.6956;-3.181,5.782,.6318;-5.9031,8.8776,-2.1015;-3.3167,8.1603,1.233;-4.669,9.7257,-.1276; 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:4.0379,-.8126,1.4196;2.0059,-3.6004,1.5794;.7805,-2.8282,-1.2074;3.8606,-3.3196,-.9369;-1.8978,.2118,-.8141;-1.6387,-.2824,1.3519;-4.4103,4.6931,-1.4953;-4.1473,-.6693,-3.057;1.1626,1.0836,.9156;1.3084,-.4033,.8723;.2662,.2628,.0037;2.4899,-1.0803,.2409;2.1439,1.9833,.2025;.634,1.6895,2.1914;-1.1602,.0277,.2922;2.3119,-2.5829,-.0337;-3.3081,.0552,-.6909;-3.9768,1.333,-.2464;-3.767,-.3467,-2.0224;-3.8729,2.4732,-1.0334;-4.6772,1.3674,.9509;-4.4971,3.645,-.6315;-5.2951,2.5469,1.342;-5.2182,3.6871,.5581;-4.4932,5.9907,-1.0661;-5.2579,6.8571,-1.8343;-3.7886,6.4537,.0381;-5.3122,8.2018,-1.4967;-3.8639,7.7985,.372;-4.6214,8.6773,-.3909;.9152,-.9065,1.7502;.4995,.3631,-1.0502;2.7506,-.6055,-.7087;2.9951,2.2162,.8429;2.5257,1.5607,-.727;1.6564,2.926,-.0521;.0905,2.6138,1.9877;-.0241,1.0239,2.7447;1.4722,1.9366,2.8456;-3.5571,-.7591,-.0035;-3.3262,2.4598,-1.9699;-4.7505,.4816,1.5685;-5.853,2.5797,2.2685;-5.7245,4.5904,.8732;-5.7967,6.4819,-2.6956;-3.181,5.782,.6318;-5.9031,8.8776,-2.1015;-3.3167,8.1603,1.233;-4.669,9.7257,-.1276; 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 2634 GEPOL Volume 4373.4418 GEPOL Surface-area 1984.7241 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14584941 5425.69709098 -16852.84294039 -26682.01964698 9829.17670659 -0.03009334 -22834.80062522 11407.65477582 2.00170860 161.000083853923 161.000083853923 322.000167707846 -389.797767325626 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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149.0767 149.2751 149.7760 150.0056 150.0346 150.2329 150.7480 150.9533 151.2848 151.8026 151.9462 152.1845 152.3029 152.7939 153.6125 154.1409 154.5044 154.9241 154.9530 155.5109 155.8438 156.1922 156.4217 156.7782 157.1233 157.2489 157.3509 157.6372 157.9858 158.8562 159.1797 159.3937 159.6034 159.7763 160.2825 160.4795 160.7612 161.7425 162.0294 162.1483 162.4177 163.9481 164.7828 165.4328 167.0246 168.1418 169.4395 169.5414 172.0100 172.4656 172.6543 172.9397 173.8061 175.7487 177.8473 178.5895 178.9162 181.0559 182.1033 184.9525 186.0474 186.6816 187.3701 188.9676 189.4143 192.1518 192.5665 193.6553 195.3382 196.0870 198.8559 202.2469 204.9557 206.6072 206.8897 209.7340 211.3526 211.8780 212.8332 605.1251 617.8745 620.7913 625.4411 627.2257 631.0954 631.3737 631.8671 632.1614 633.8258 634.4551 635.1822 636.5774 636.7228 637.4263 639.8925 642.3649 643.4191 647.9098 650.8459 657.2041 657.9807 876.4513 1200.5689 1213.2409 1215.0732 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 -0.081404 -0.011632 -0.011858 -0.001124 -0.276817 -0.437427 -0.321252 -0.086404 0.098727 -0.092321 -0.157332 -0.158075 -0.259703 -0.264413 0.402938 0.037166 0.418384 0.004078 -0.230104 -0.240939 -0.182703 0.265825 -0.135538 -0.192482 0.293036 -0.247720 -0.208585 -0.120054 -0.140338 -0.182765 0.120227 0.117091 0.167810 0.098103 0.091246 0.109564 0.104301 0.096228 0.098791 0.136313 0.135897 0.145935 0.160439 0.158096 0.146207 0.159132 0.157281 0.159754 0.158422 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 35.0814 35.0116 35.0119 35.0011 8.2768 8.4374 8.3213 7.0864 5.9013 6.0923 6.1573 6.1581 6.2597 6.2644 5.5971 5.9628 5.5816 5.9959 6.2301 6.2409 6.1827 5.7342 6.1355 6.1925 5.7070 6.2477 6.2086 6.1201 6.1403 6.1828 0.8798 0.8829 0.8322 0.9019 0.9088 0.8904 0.8957 0.9038 0.9012 0.8637 0.8641 0.8541 0.8396 0.8419 0.8538 0.8409 0.8427 0.8402 0.8416 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 -0.0814 -0.0116 -0.0119 -0.0011 -0.2768 -0.4374 -0.3213 -0.0864 0.0987 -0.0923 -0.1573 -0.1581 -0.2597 -0.2644 0.4029 0.0372 0.4184 0.0041 -0.2301 -0.2409 -0.1827 0.2658 -0.1355 -0.1925 0.2930 -0.2477 -0.2086 -0.1201 -0.1403 -0.1828 0.1202 0.1171 0.1678 0.0981 0.0912 0.1096 0.1043 0.0962 0.0988 0.1363 0.1359 0.1459 0.1604 0.1581 0.1462 0.1591 0.1573 0.1598 0.1584 1.1829 1.2225 1.2278 1.2294 2.1278 2.0772 2.0881 3.1123 3.8553 3.7404 3.9031 4.0694 3.9012 3.8993 4.1481 4.3467 3.7238 3.6478 4.0770 4.0782 3.9594 3.7941 3.9175 3.9180 3.6773 4.0150 3.9267 3.8836 3.8879 3.9071 1.0425 1.0253 0.9934 1.0063 1.0043 1.0026 0.9997 1.0189 1.0025 1.0178 1.0259 1.0066 0.9909 0.9953 1.0082 0.9961 0.9895 0.9901 0.9904 1.1829 1.2225 1.2278 1.2294 2.1278 2.0772 2.0881 3.1123 3.8553 3.7404 3.9031 4.0694 3.9012 3.8993 4.1481 4.3467 3.7238 3.6478 4.0770 4.0782 3.9594 3.7941 3.9175 3.9180 3.6773 4.0150 3.9267 3.8836 3.8879 3.9071 1.0425 1.0253 0.9934 1.0063 1.0043 1.0026 0.9997 1.0189 1.0025 1.0178 1.0259 1.0066 0.9909 0.9953 1.0082 0.9961 0.9895 0.9901 0.9904 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 1.0508 1.0941 1.0833 1.1185 1.1457 0.8429 1.9184 0.9759 0.9225 3.0576 0.9534 0.8726 0.9477 0.9471 0.9300 0.8920 0.9690 1.0065 1.0187 0.9786 0.9953 0.9944 0.9864 0.9866 0.9915 0.9864 0.9865 0.9150 0.9284 0.9798 1.3974 1.3413 1.4367 0.9625 1.4408 0.9859 1.3483 1.4237 0.9750 0.9639 1.3876 1.3528 1.4312 0.9833 1.4197 0.9702 1.4057 0.9782 1.4132 0.9753 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 -0.028483033 -11427.174332439823 -130.46728 130.66480 0.19752 153.89497 -151.62949 2.26548 -1.11150 2.44660 1.33510 2.63703 6.70279