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 49 50 51 52 Br F F O O O C C 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 H H H H 1 2 2 3 3 3 4 4 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 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.0013,-1.4013,2.0637;3.2798,-1.7322,-.2671;3.546,-3.3755,1.085;-3.2625,.5461,-.2369;1.6914,-3.2602,.0243;.927,3.1464,.7523;-3.4655,-1.4237,-1.5939;-4.0533,-.5973,-.4454;-2.0709,-1.8887,-1.1869;-3.4417,-.5954,-2.8814;-4.4072,-2.611,-1.8196;-1.9023,-3.0272,-.3984;-.9217,-1.1803,-1.5362;-3.6214,1.2965,.8975;-.6489,-3.4487,.0126;.3464,-1.5868,-1.1414;.4674,-2.7259,-.3658;-2.6632,2.4454,1.0311;-1.3024,2.2439,.8206;-3.122,3.7137,1.3706;-.4256,3.3132,.9257;-2.2302,4.7688,1.5008;-.8766,4.5798,1.2661;2.6445,-2.5261,.6034;1.4082,2.5109,-.3628;.7225,2.4676,-1.5713;2.6722,1.9457,-.2482;1.3136,1.8435,-2.662;3.2547,1.34,-1.3503;2.5777,1.2789,-2.5615;-5.0867,-.3133,-.6914;-4.0948,-1.212,.4653;-3.0263,-1.1739,-3.7081;-4.4598,-.3135,-3.1548;-2.8658,.3251,-2.7998;-4.6189,-3.1637,-.9037;-3.9915,-3.3111,-2.5454;-5.3634,-2.2589,-2.2089;-2.7572,-3.6109,-.086;-.9874,-.2905,-2.1467;-4.6486,1.6746,.8173;-3.5866,.6688,1.7989;-.5416,-4.3379,.6202;1.2044,-1.0112,-1.4621;-.9235,1.2599,.5703;-4.1809,3.8789,1.5263;-2.5935,5.7532,1.7645;-.1786,5.4032,1.3458;-.2564,2.9163,-1.6776;3.1967,1.9886,.6977;.7767,1.8096,-3.6011;4.2435,.9109,-1.2577;3.0307,.7986,-3.4183; 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 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3631.2209122237 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 4.950e-06 Time for diagonalization 0.402 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.367 sec Total time needed 0.778 sec 35 9 9 8 8 8 6 6 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 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.0013,-1.4013,2.0637;3.2798,-1.7322,-.2671;3.546,-3.3755,1.085;-3.2625,.5461,-.2369;1.6914,-3.2602,.0243;.927,3.1464,.7523;-3.4655,-1.4237,-1.5939;-4.0533,-.5973,-.4454;-2.0709,-1.8887,-1.1869;-3.4417,-.5954,-2.8814;-4.4072,-2.611,-1.8196;-1.9023,-3.0272,-.3984;-.9217,-1.1803,-1.5362;-3.6214,1.2965,.8975;-.6489,-3.4487,.0126;.3464,-1.5868,-1.1414;.4674,-2.7259,-.3658;-2.6632,2.4454,1.0311;-1.3024,2.2439,.8206;-3.122,3.7137,1.3706;-.4256,3.3132,.9257;-2.2302,4.7688,1.5008;-.8766,4.5798,1.2661;2.6445,-2.5261,.6034;1.4082,2.5109,-.3628;.7225,2.4676,-1.5713;2.6722,1.9457,-.2482;1.3136,1.8435,-2.662;3.2547,1.34,-1.3503;2.5777,1.2789,-2.5615;-5.0867,-.3133,-.6914;-4.0948,-1.212,.4653;-3.0263,-1.1739,-3.7081;-4.4598,-.3135,-3.1548;-2.8658,.3251,-2.7998;-4.6189,-3.1637,-.9037;-3.9915,-3.3111,-2.5454;-5.3634,-2.2589,-2.2089;-2.7572,-3.6109,-.086;-.9874,-.2905,-2.1467;-4.6486,1.6746,.8173;-3.5866,.6688,1.7989;-.5416,-4.3379,.6202;1.2044,-1.0112,-1.462;-.9235,1.2599,.5703;-4.1809,3.8789,1.5263;-2.5935,5.7532,1.7645;-.1786,5.4032,1.3458;-.2564,2.9163,-1.6776;3.1967,1.9886,.6977;.7767,1.8096,-3.6011;4.2435,.9109,-1.2577;3.0307,.7986,-3.4183; 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 "WATER" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:2.0013,-1.4013,2.0637;3.2798,-1.7322,-.2671;3.546,-3.3755,1.085;-3.2625,.5461,-.2369;1.6914,-3.2602,.0243;.927,3.1464,.7523;-3.4655,-1.4237,-1.5939;-4.0533,-.5973,-.4454;-2.0709,-1.8887,-1.1869;-3.4417,-.5954,-2.8814;-4.4072,-2.611,-1.8196;-1.9023,-3.0272,-.3984;-.9217,-1.1803,-1.5362;-3.6214,1.2965,.8975;-.6489,-3.4487,.0126;.3464,-1.5868,-1.1414;.4674,-2.7259,-.3658;-2.6632,2.4454,1.0311;-1.3024,2.2439,.8206;-3.122,3.7137,1.3706;-.4256,3.3132,.9257;-2.2302,4.7688,1.5008;-.8766,4.5798,1.2661;2.6445,-2.5261,.6034;1.4082,2.5109,-.3628;.7225,2.4676,-1.5713;2.6722,1.9457,-.2482;1.3136,1.8435,-2.662;3.2547,1.34,-1.3503;2.5777,1.2789,-2.5615;-5.0867,-.3133,-.6914;-4.0948,-1.212,.4653;-3.0263,-1.1739,-3.7081;-4.4598,-.3135,-3.1548;-2.8658,.3251,-2.7998;-4.6189,-3.1637,-.9037;-3.9915,-3.3111,-2.5454;-5.3634,-2.2589,-2.2089;-2.7572,-3.6109,-.086;-.9874,-.2905,-2.1467;-4.6486,1.6746,.8173;-3.5866,.6688,1.7989;-.5416,-4.3379,.6202;1.2044,-1.0112,-1.4621;-.9235,1.2599,.5703;-4.1809,3.8789,1.5263;-2.5935,5.7532,1.7645;-.1786,5.4032,1.3458;-.2564,2.9163,-1.6776;3.1967,1.9886,.6977;.7767,1.8096,-3.6011;4.2435,.9109,-1.2577;3.0307,.7986,-3.4183; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 3015 GEPOL Volume 3224.3814 GEPOL Surface-area 1657.4593 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09995265 3631.22091222 -7559.32086487 -12660.34498393 5101.02411906 -0.02616366 -7846.86623858 3918.76628594 2.00238179 122.000059335375 122.000059335375 244.000118670750 -198.377313527981 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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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 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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155.9388 156.3370 156.5193 156.9347 157.1331 157.4251 157.5629 157.7944 158.1904 158.6275 158.8843 159.1422 159.6992 159.9246 160.0860 160.7239 161.3827 161.7182 161.9338 162.6462 163.1448 163.8193 164.4450 164.6075 165.4535 166.2826 166.5950 167.9114 169.5724 170.3872 170.8027 172.5644 172.9829 173.2957 173.8640 174.6729 175.4448 176.3964 176.6930 178.2497 180.7321 183.0991 184.9530 185.3003 186.9869 187.5216 188.3683 188.3867 188.6017 188.6442 189.3225 189.4669 189.7144 190.1129 191.2760 191.4392 191.9510 192.6489 194.6625 195.1696 195.5124 195.9652 197.6989 200.1124 201.2867 201.9028 202.4486 204.5914 205.9725 206.1541 206.7115 207.2938 208.0390 210.1266 228.2567 229.9372 231.9197 232.6397 239.7781 241.8245 244.7615 245.5251 247.5796 249.1726 618.5041 620.5984 621.8936 624.1879 628.5245 631.2973 632.1704 633.6953 634.0350 634.5868 635.1159 635.7347 635.9990 636.4191 636.7487 637.2586 638.7631 639.3746 643.3262 648.6542 651.1301 657.1855 657.2718 658.4710 1209.7526 1212.4040 1215.0910 1556.9313 1560.1973 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 49 50 51 52 Br F F O O O C C 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 H H H H -0.075561 -0.154009 -0.152011 -0.374652 -0.268070 -0.340016 0.356976 -0.077650 0.023585 -0.351667 -0.340573 -0.212014 -0.313358 0.088936 -0.147233 -0.066833 0.094419 0.005687 -0.209310 -0.217201 0.270522 -0.119698 -0.249823 0.426717 0.335268 -0.212921 -0.260373 -0.171190 -0.128689 -0.169821 0.106839 0.106261 0.115651 0.103666 0.089056 0.100891 0.115216 0.103765 0.150491 0.160788 0.091494 0.098066 0.150672 0.162245 0.138411 0.143454 0.160449 0.147862 0.154423 0.138314 0.161301 0.154467 0.156783 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 Br F F O O O C C 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 H H H H 35.0756 9.1540 9.1520 8.3747 8.2681 8.3400 5.6430 6.0777 5.9764 6.3517 6.3406 6.2120 6.3134 5.9111 6.1472 6.0668 5.9056 5.9943 6.2093 6.2172 5.7295 6.1197 6.2498 5.5733 5.6647 6.2129 6.2604 6.1712 6.1287 6.1698 0.8932 0.8937 0.8843 0.8963 0.9109 0.8991 0.8848 0.8962 0.8495 0.8392 0.9085 0.9019 0.8493 0.8378 0.8616 0.8565 0.8396 0.8521 0.8456 0.8617 0.8387 0.8455 0.8432 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 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 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 1.0000 1.0000 1.0000 1.0000 -0.0756 -0.1540 -0.1520 -0.3747 -0.2681 -0.3400 0.3570 -0.0777 0.0236 -0.3517 -0.3406 -0.2120 -0.3134 0.0889 -0.1472 -0.0668 0.0944 0.0057 -0.2093 -0.2172 0.2705 -0.1197 -0.2498 0.4267 0.3353 -0.2129 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27 50 28 29 28 51 29 52 -0.032462473 -3928.132415118288 -64.04754 61.54806 -2.49948 24.84091 -24.97970 -0.13879 -39.35009 38.91168 -0.43841 2.54143 6.45981