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:3.5367,-1.6782,2.1717;2.0716,-3.8453,-.0575;1.4485,-1.4327,-1.9687;4.4047,-2.0307,-1.1326;-1.724,.7583,-.6198;-1.9039,-1.125,.5758;-5.0964,4.3155,1.4136;-3.1939,1.8813,-3.3546;.5564,.1533,2.1027;.9969,-.9438,1.1889;.1181,.1575,.6474;2.4046,-1.0731,.6883;1.4972,1.268,2.4908;-.4123,-.2056,3.2014;-1.2553,-.1696,.2303;2.5748,-2.0333,-.5011;-3.0628,.5951,-1.0837;-4.0683,1.139,-.0992;-3.1204,1.3207,-2.3532;-4.0985,2.5028,.1716;-4.934,.2693,.5482;-5.0254,2.9909,1.0805;-5.8415,.7713,1.4704;-5.8971,2.1295,1.7351;-4.9002,5.2806,.4544;-4.1861,6.408,.8328;-5.4413,5.1752,-.8212;-4.0126,7.4422,-.0765;-5.2488,6.212,-1.7231;-4.5361,7.3471,-1.3585;.4905,-1.8877,1.3649;.6017,.9186,.046;2.8024,-.0996,.3878;2.0878,.9878,3.3634;2.1832,1.552,1.6933;.9218,2.1568,2.7535;-1.0653,.6373,3.4319;-1.0354,-1.0645,2.9632;.1453,-.4493,4.107;-3.279,-.4551,-1.3025;-3.4114,3.1777,-.3261;-4.904,-.7904,.332;-6.5199,.1005,1.9801;-6.6129,2.5244,2.4446;-3.776,6.4774,1.8322;-6.0096,4.3016,-1.1146;-3.4582,8.3226,.221;-5.6674,6.1306,-2.7177;-4.3939,8.1519,-2.0672; 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 5479.3441631448 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 7.115e-06 Time for diagonalization 0.488 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 0.830 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:3.5367,-1.6782,2.1717;2.0716,-3.8453,-.0575;1.4485,-1.4327,-1.9687;4.4047,-2.0307,-1.1326;-1.724,.7583,-.6198;-1.9039,-1.125,.5758;-5.0964,4.3155,1.4136;-3.1939,1.8813,-3.3546;.5564,.1533,2.1027;.9969,-.9438,1.1889;.1181,.1575,.6474;2.4046,-1.0731,.6883;1.4972,1.268,2.4908;-.4123,-.2056,3.2014;-1.2553,-.1696,.2303;2.5748,-2.0333,-.5011;-3.0628,.5951,-1.0837;-4.0683,1.139,-.0992;-3.1204,1.3207,-2.3532;-4.0985,2.5028,.1716;-4.934,.2693,.5482;-5.0254,2.9909,1.0805;-5.8415,.7713,1.4704;-5.8971,2.1295,1.7351;-4.9002,5.2806,.4544;-4.1861,6.408,.8328;-5.4413,5.1752,-.8212;-4.0126,7.4422,-.0765;-5.2488,6.212,-1.7231;-4.5361,7.3471,-1.3585;.4905,-1.8877,1.3649;.6017,.9186,.046;2.8024,-.0996,.3878;2.0878,.9878,3.3634;2.1832,1.552,1.6933;.9218,2.1568,2.7535;-1.0653,.6373,3.4319;-1.0354,-1.0645,2.9632;.1453,-.4493,4.107;-3.279,-.4551,-1.3025;-3.4114,3.1777,-.3261;-4.904,-.7904,.332;-6.5199,.1005,1.9801;-6.6129,2.5244,2.4446;-3.776,6.4774,1.8322;-6.0096,4.3016,-1.1146;-3.4582,8.3226,.221;-5.6674,6.1306,-2.7177;-4.3939,8.1519,-2.0672; 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" 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:3.5367,-1.6782,2.1717;2.0716,-3.8453,-.0575;1.4485,-1.4327,-1.9687;4.4047,-2.0307,-1.1326;-1.724,.7583,-.6198;-1.9039,-1.125,.5758;-5.0964,4.3155,1.4136;-3.1939,1.8813,-3.3546;.5564,.1533,2.1027;.9969,-.9438,1.1889;.1181,.1575,.6474;2.4046,-1.0731,.6883;1.4972,1.268,2.4908;-.4123,-.2056,3.2014;-1.2553,-.1696,.2303;2.5748,-2.0333,-.5011;-3.0628,.5951,-1.0837;-4.0683,1.139,-.0992;-3.1204,1.3207,-2.3532;-4.0985,2.5028,.1716;-4.934,.2693,.5482;-5.0254,2.9909,1.0805;-5.8415,.7713,1.4704;-5.8971,2.1295,1.7351;-4.9002,5.2806,.4544;-4.1861,6.408,.8328;-5.4413,5.1752,-.8212;-4.0126,7.4422,-.0765;-5.2488,6.212,-1.7231;-4.5361,7.3471,-1.3585;.4905,-1.8877,1.3649;.6017,.9186,.046;2.8024,-.0996,.3878;2.0878,.9878,3.3634;2.1832,1.552,1.6933;.9218,2.1568,2.7535;-1.0653,.6373,3.4319;-1.0354,-1.0645,2.9632;.1453,-.4493,4.107;-3.279,-.4551,-1.3025;-3.4114,3.1777,-.3261;-4.904,-.7904,.332;-6.5199,.1005,1.9801;-6.6129,2.5244,2.4446;-3.776,6.4774,1.8322;-6.0096,4.3016,-1.1146;-3.4582,8.3226,.221;-5.6674,6.1306,-2.7177;-4.3939,8.1519,-2.0672; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 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 2645 GEPOL Volume 4339.9873 GEPOL Surface-area 1991.3030 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13015351 5479.34416314 -16906.47431665 -26789.54085260 9883.06653595 -0.03489715 -22834.77959054 11407.64943704 2.00170769 161.000148559762 161.000148559762 322.000297119524 -389.798438256819 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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149.0249 149.3209 149.8758 150.0654 150.1804 150.3359 150.7258 150.8986 151.2072 151.8599 152.1119 152.2382 152.5733 152.7441 153.5676 154.1328 154.3275 154.9050 155.3351 155.6096 155.8125 155.9664 156.2063 156.6938 156.9223 157.1518 157.2994 157.4983 158.0334 158.8629 159.0146 159.6174 159.6739 160.1693 160.2776 160.5324 160.7077 161.8070 162.0505 162.2354 162.6190 163.2899 164.1122 165.4182 166.9390 168.0887 169.3670 169.9075 171.5363 172.2873 172.5100 172.9119 174.2417 175.7668 177.5472 178.3906 178.7069 180.4349 182.2553 185.2604 186.2014 186.6536 187.3304 188.9728 189.4308 191.9376 192.3794 193.6858 195.3178 196.1602 198.8570 201.9863 204.9653 206.3678 206.6346 209.8280 211.4052 211.9064 212.8640 605.2174 618.0573 620.4694 625.4533 627.4296 630.4684 631.4975 631.9452 632.2407 634.0943 634.4640 635.0950 636.4946 636.7517 637.5002 640.0715 642.3485 643.1259 647.9981 650.9473 657.1138 657.9192 876.7750 1200.6569 1213.3892 1214.7585 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 -0.082875 -0.013667 -0.012652 -0.001979 -0.277278 -0.460383 -0.338883 -0.100922 0.094137 -0.089216 -0.150808 -0.157387 -0.261699 -0.265492 0.416705 0.038325 0.431647 0.012872 -0.225728 -0.197259 -0.189501 0.241318 -0.123448 -0.229019 0.286644 -0.252803 -0.190788 -0.123349 -0.146613 -0.189807 0.118860 0.120520 0.171078 0.098550 0.093468 0.109506 0.106228 0.094544 0.099786 0.142328 0.148509 0.149177 0.162492 0.151245 0.149146 0.158453 0.161753 0.162675 0.161592 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 35.0829 35.0137 35.0127 35.0020 8.2773 8.4604 8.3389 7.1009 5.9059 6.0892 6.1508 6.1574 6.2617 6.2655 5.5833 5.9617 5.5684 5.9871 6.2257 6.1973 6.1895 5.7587 6.1234 6.2290 5.7134 6.2528 6.1908 6.1233 6.1466 6.1898 0.8811 0.8795 0.8289 0.9015 0.9065 0.8905 0.8938 0.9055 0.9002 0.8577 0.8515 0.8508 0.8375 0.8488 0.8509 0.8415 0.8382 0.8373 0.8384 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 -0.0829 -0.0137 -0.0127 -0.0020 -0.2773 -0.4604 -0.3389 -0.1009 0.0941 -0.0892 -0.1508 -0.1574 -0.2617 -0.2655 0.4167 0.0383 0.4316 0.0129 -0.2257 -0.1973 -0.1895 0.2413 -0.1234 -0.2290 0.2866 -0.2528 -0.1908 -0.1233 -0.1466 -0.1898 0.1189 0.1205 0.1711 0.0985 0.0935 0.1095 0.1062 0.0945 0.0998 0.1423 0.1485 0.1492 0.1625 0.1512 0.1491 0.1585 0.1618 0.1627 0.1616 1.1820 1.2221 1.2276 1.2299 2.1311 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