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:3.5575,-3.2615,-.8632;3.6523,-1.1646,1.8847;.5494,-1.4891,2.2003;2.3917,-4.0161,2.2764;-1.3558,.9065,-.598;.7507,1.6425,-.5959;-6.0249,4.346,-1.6271;-1.0456,2.9289,2.1062;1.1636,-1.0864,-2.2003;1.7032,-1.1473,-.8085;.2886,-.6714,-1.0283;1.9575,-2.4358,-.0841;.7217,-2.3394,-2.9175;1.7491,-.0531,-3.1292;-.0307,.7339,-.7292;2.1469,-2.2895,1.4351;-1.8111,2.2159,-.2939;-3.3181,2.2256,-.3538;-1.3629,2.6013,1.05;-3.9445,3.2818,-.9994;-4.0589,1.2187,.2536;-5.3328,3.3197,-1.0503;-5.4425,1.2727,.1932;-6.0849,2.3137,-.4595;-5.4748,5.0613,-2.6656;-4.9182,4.4317,-3.7717;-5.5563,6.4436,-2.598;-4.432,5.2067,-4.8144;-5.0779,7.2058,-3.655;-4.509,6.5927,-4.7621;2.4161,-.3602,-.5848;-.5107,-1.3703,-.8103;1.1418,-3.1458,-.2463;1.5659,-2.8152,-3.4171;.2581,-3.0738,-2.2595;-.0125,-2.0832,-3.6825;2.1148,.8312,-2.6121;2.5915,-.488,-3.6693;1.0103,.2636,-3.8665;-1.4047,2.9469,-.9991;-3.3472,4.0641,-1.4516;-3.5713,.4012,.7685;-6.0319,.492,.6547;-7.1657,2.3494,-.5071;-4.8655,3.3515,-3.8268;-5.996,6.9176,-1.7298;-3.9962,4.7196,-5.6768;-5.1451,8.2845,-3.6046;-4.131,7.1896,-5.5813; 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 5438.5285093448 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 7.212e-06 Time for diagonalization 0.477 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.322 sec Total time needed 0.813 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:3.5575,-3.2615,-.8632;3.6523,-1.1646,1.8847;.5494,-1.4891,2.2003;2.3917,-4.0161,2.2764;-1.3558,.9065,-.598;.7507,1.6425,-.5959;-6.0249,4.346,-1.6271;-1.0456,2.9289,2.1062;1.1636,-1.0864,-2.2003;1.7032,-1.1473,-.8085;.2886,-.6714,-1.0283;1.9575,-2.4359,-.0841;.7217,-2.3394,-2.9175;1.7491,-.0531,-3.1292;-.0307,.7339,-.7292;2.1469,-2.2895,1.4351;-1.8111,2.2159,-.2939;-3.3181,2.2256,-.3538;-1.3629,2.6013,1.05;-3.9445,3.2818,-.9994;-4.0589,1.2187,.2536;-5.3328,3.3197,-1.0503;-5.4425,1.2727,.1932;-6.0849,2.3137,-.4595;-5.4748,5.0613,-2.6656;-4.9182,4.4317,-3.7717;-5.5563,6.4436,-2.598;-4.432,5.2067,-4.8144;-5.0779,7.2058,-3.655;-4.509,6.5927,-4.7621;2.4161,-.3602,-.5848;-.5107,-1.3703,-.8103;1.1418,-3.1458,-.2463;1.5659,-2.8152,-3.4171;.2581,-3.0738,-2.2595;-.0125,-2.0832,-3.6825;2.1148,.8312,-2.6121;2.5915,-.488,-3.6693;1.0103,.2636,-3.8665;-1.4047,2.9469,-.9991;-3.3472,4.0641,-1.4516;-3.5713,.4012,.7685;-6.0319,.492,.6547;-7.1657,2.3494,-.5071;-4.8655,3.3515,-3.8268;-5.996,6.9176,-1.7298;-3.9962,4.7196,-5.6768;-5.1451,8.2845,-3.6046;-4.131,7.1896,-5.5813; 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:3.5575,-3.2615,-.8632;3.6523,-1.1646,1.8847;.5494,-1.4891,2.2003;2.3917,-4.0161,2.2764;-1.3558,.9065,-.598;.7507,1.6425,-.5959;-6.0249,4.346,-1.6271;-1.0456,2.9289,2.1062;1.1636,-1.0864,-2.2003;1.7032,-1.1473,-.8085;.2886,-.6714,-1.0283;1.9575,-2.4358,-.0841;.7217,-2.3394,-2.9175;1.7491,-.0531,-3.1292;-.0307,.7339,-.7292;2.1469,-2.2895,1.4351;-1.8111,2.2159,-.2939;-3.3181,2.2256,-.3538;-1.3629,2.6013,1.05;-3.9445,3.2818,-.9994;-4.0589,1.2187,.2536;-5.3328,3.3197,-1.0503;-5.4425,1.2727,.1932;-6.0849,2.3137,-.4595;-5.4748,5.0613,-2.6656;-4.9182,4.4317,-3.7717;-5.5563,6.4436,-2.598;-4.432,5.2067,-4.8144;-5.0779,7.2058,-3.655;-4.509,6.5927,-4.7621;2.4161,-.3602,-.5848;-.5107,-1.3703,-.8103;1.1418,-3.1458,-.2463;1.5659,-2.8152,-3.4171;.2581,-3.0738,-2.2595;-.0125,-2.0832,-3.6825;2.1148,.8312,-2.6121;2.5915,-.488,-3.6693;1.0103,.2636,-3.8665;-1.4047,2.9469,-.9991;-3.3472,4.0641,-1.4516;-3.5713,.4012,.7685;-6.0319,.492,.6547;-7.1657,2.3494,-.5071;-4.8655,3.3515,-3.8268;-5.996,6.9176,-1.7298;-3.9962,4.7196,-5.6768;-5.1451,8.2845,-3.6046;-4.131,7.1896,-5.5813; 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 4342.7310 GEPOL Surface-area 1963.1249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13063729 5438.52850934 -16865.65914663 -26708.12938644 9842.47023981 -0.03980543 -22834.78654778 11407.65591049 2.00170716 160.999991245763 160.999991245763 321.999982491526 -389.800232608277 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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148.9535 149.2478 149.6601 149.8913 150.2777 150.4110 150.8442 150.9419 151.0961 151.8648 152.0628 152.3019 152.4883 152.7076 153.6976 153.9636 154.4025 154.8240 154.8495 155.6707 155.7189 156.0194 156.3202 156.4656 157.0726 157.2385 157.2949 157.9442 158.1992 158.9398 159.2571 159.6043 159.6245 160.1189 160.2668 160.5211 161.1784 161.4075 161.9505 162.2840 162.8142 163.3271 164.4999 166.2928 167.3815 167.9419 169.1022 170.0142 171.1626 172.1242 172.5707 172.7287 174.4843 175.7316 177.2751 177.7515 178.4130 180.7924 182.3354 185.2262 186.4744 186.8892 187.2373 188.9058 189.4966 191.9323 192.3503 193.4616 195.3046 196.0069 198.9647 201.8215 205.3865 206.4579 206.9853 209.8541 211.4863 212.1823 212.9316 605.1703 618.2462 619.8783 625.5293 627.2761 630.4100 631.2678 631.8047 632.4957 633.9869 634.2089 635.1468 636.5348 636.7910 637.3657 639.9454 642.4819 643.0255 647.9689 650.9659 657.2408 657.9914 877.3515 1200.0916 1211.9224 1214.7198 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 -0.083202 -0.013843 -0.015319 -0.001686 -0.274744 -0.453001 -0.336408 -0.100848 0.090822 -0.096071 -0.141341 -0.149451 -0.259876 -0.261098 0.402252 0.039985 0.430465 -0.003276 -0.233132 -0.173521 -0.215984 0.269250 -0.140674 -0.221865 0.285541 -0.198592 -0.245456 -0.142766 -0.126766 -0.184941 0.117283 0.124655 0.171522 0.097571 0.094706 0.109057 0.093928 0.100084 0.105775 0.135351 0.146408 0.148493 0.161874 0.150994 0.161725 0.148799 0.162907 0.161857 0.162554 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 35.0832 35.0138 35.0153 35.0017 8.2747 8.4530 8.3364 7.1008 5.9092 6.0961 6.1413 6.1495 6.2599 6.2611 5.5977 5.9600 5.5695 6.0033 6.2331 6.1735 6.2160 5.7308 6.1407 6.2219 5.7145 6.1986 6.2455 6.1428 6.1268 6.1849 0.8827 0.8753 0.8285 0.9024 0.9053 0.8909 0.9061 0.8999 0.8942 0.8646 0.8536 0.8515 0.8381 0.8490 0.8383 0.8512 0.8371 0.8381 0.8374 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 -0.0832 -0.0138 -0.0153 -0.0017 -0.2747 -0.4530 -0.3364 -0.1008 0.0908 -0.0961 -0.1413 -0.1495 -0.2599 -0.2611 0.4023 0.0400 0.4305 -0.0033 -0.2331 -0.1735 -0.2160 0.2692 -0.1407 -0.2219 0.2855 -0.1986 -0.2455 -0.1428 -0.1268 -0.1849 0.1173 0.1247 0.1715 0.0976 0.0947 0.1091 0.0939 0.1001 0.1058 0.1354 0.1464 0.1485 0.1619 0.1510 0.1617 0.1488 0.1629 0.1619 0.1626 1.1814 1.2214 1.2266 1.2300 2.1576 2.0497 2.0722 3.1097 3.8749 3.7359 3.8972 4.0584 3.9009 3.9009 4.1467 4.3453 3.7048 3.7437 4.0184 3.9413 3.9743 3.7400 3.9288 3.9941 3.6705 3.9240 4.0116 3.8816 3.8770 3.8981 1.0468 1.0185 0.9918 1.0060 1.0039 1.0027 1.0167 1.0018 1.0000 1.0217 1.0061 1.0112 0.9888 1.0045 0.9946 1.0068 0.9889 0.9880 0.9890 1.1814 1.2214 1.2266 1.2300 2.1576 2.0497 2.0722 3.1097 3.8749 3.7359 3.8972 4.0584 3.9009 3.9009 4.1467 4.3453 3.7048 3.7437 4.0184 3.9413 3.9743 3.7400 3.9288 3.9941 3.6705 3.9240 4.0116 3.8816 3.8770 3.8981 1.0468 1.0185 0.9918 1.0060 1.0039 1.0027 1.0167 1.0018 1.0000 1.0217 1.0061 1.0112 0.9888 1.0045 0.9946 1.0068 0.9889 0.9880 0.9890 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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