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:2.5787,-3.7126,-.1449;2.8835,-1.5519,1.4282;4.0252,-1.4688,-.3872;-3.5968,.6683,1.3652;1.9374,-1.0347,-.5177;.1676,3.0794,-1.1392;-3.7482,-1.2194,-.1117;-4.1864,.2212,.1634;-2.2268,-1.2388,-.2005;-4.381,-1.6504,-1.4385;-4.2822,-2.1429,.9844;-1.5727,-.6791,-1.3003;-1.4296,-1.7342,.8247;-3.7937,2.0356,1.6222;-.1922,-.6376,-1.3821;-.041,-1.6885,.7753;.5688,-1.1475,-.3417;-3.0023,2.9453,.7151;-1.7475,2.5653,.247;-3.52,4.1865,.3613;-1.0267,3.4335,-.5608;-2.7851,5.0498,-.4375;-1.5323,4.6803,-.9009;2.837,-1.7873,.1112;1.244,2.6363,-.4243;2.3373,2.2442,-1.1921;1.3125,2.5996,.9623;3.4963,1.8122,-.5705;2.4792,2.148,1.5694;3.5732,1.7523,.8155;-3.8938,.8593,-.6807;-5.2824,.2665,.2363;-4.0834,-2.6671,-1.6979;-5.4695,-1.6339,-1.3592;-4.1081,-.9994,-2.2691;-3.9537,-1.8651,1.9852;-3.9796,-3.177,.8106;-5.3731,-2.1155,.9839;-2.1401,-.2586,-2.1202;-1.8764,-2.1696,1.7071;-4.8572,2.3015,1.5669;-3.4809,2.1997,2.6569;.2913,-.2091,-2.2506;.5127,-2.0703,1.6205;-1.3415,1.5927,.4981;-4.5059,4.4745,.7054;-3.1933,6.0138,-.7111;-.9581,5.3434,-1.5352;2.2757,2.2844,-2.2725;.483,2.9173,1.579;4.3405,1.512,-1.1773;2.5248,2.1152,2.6502;4.4761,1.4069,1.3007; 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 3620.4189519246 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 5.034e-06 Time for diagonalization 0.399 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.358 sec Total time needed 0.766 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:2.5787,-3.7126,-.1449;2.8835,-1.5519,1.4282;4.0252,-1.4688,-.3872;-3.5968,.6683,1.3652;1.9374,-1.0347,-.5177;.1675,3.0794,-1.1392;-3.7482,-1.2194,-.1117;-4.1864,.2212,.1634;-2.2268,-1.2388,-.2005;-4.381,-1.6504,-1.4385;-4.2822,-2.1429,.9844;-1.5727,-.6791,-1.3003;-1.4296,-1.7342,.8247;-3.7937,2.0356,1.6222;-.1922,-.6376,-1.3821;-.041,-1.6885,.7753;.5688,-1.1475,-.3417;-3.0023,2.9453,.7151;-1.7475,2.5653,.247;-3.52,4.1865,.3613;-1.0267,3.4335,-.5608;-2.7851,5.0498,-.4375;-1.5323,4.6803,-.9009;2.837,-1.7873,.1112;1.244,2.6363,-.4243;2.3373,2.2442,-1.1921;1.3125,2.5996,.9623;3.4963,1.8122,-.5705;2.4792,2.148,1.5694;3.5732,1.7523,.8155;-3.8938,.8593,-.6807;-5.2824,.2665,.2363;-4.0834,-2.6671,-1.6979;-5.4695,-1.6339,-1.3592;-4.1081,-.9994,-2.2691;-3.9537,-1.8651,1.9852;-3.9796,-3.177,.8106;-5.3731,-2.1155,.9839;-2.1401,-.2586,-2.1202;-1.8764,-2.1696,1.7071;-4.8572,2.3015,1.5669;-3.4809,2.1997,2.6569;.2913,-.2091,-2.2506;.5127,-2.0703,1.6205;-1.3415,1.5927,.4981;-4.5059,4.4745,.7054;-3.1933,6.0138,-.7111;-.9581,5.3434,-1.5352;2.2757,2.2844,-2.2725;.483,2.9173,1.579;4.3405,1.512,-1.1773;2.5248,2.1152,2.6502;4.4761,1.4069,1.3007; 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:2.5787,-3.7126,-.1449;2.8835,-1.5519,1.4282;4.0252,-1.4688,-.3872;-3.5968,.6683,1.3652;1.9374,-1.0347,-.5177;.1676,3.0794,-1.1392;-3.7482,-1.2194,-.1117;-4.1864,.2212,.1634;-2.2268,-1.2388,-.2005;-4.381,-1.6504,-1.4385;-4.2822,-2.1429,.9844;-1.5727,-.6791,-1.3003;-1.4296,-1.7342,.8247;-3.7937,2.0356,1.6222;-.1922,-.6376,-1.3821;-.041,-1.6885,.7753;.5688,-1.1475,-.3417;-3.0023,2.9453,.7151;-1.7475,2.5653,.247;-3.52,4.1865,.3613;-1.0267,3.4335,-.5608;-2.7851,5.0498,-.4375;-1.5323,4.6803,-.9009;2.837,-1.7873,.1112;1.244,2.6363,-.4243;2.3373,2.2442,-1.1921;1.3125,2.5996,.9623;3.4963,1.8122,-.5705;2.4792,2.148,1.5694;3.5732,1.7523,.8155;-3.8938,.8593,-.6807;-5.2824,.2665,.2363;-4.0834,-2.6671,-1.6979;-5.4695,-1.6339,-1.3592;-4.1081,-.9994,-2.2691;-3.9537,-1.8651,1.9852;-3.9796,-3.177,.8106;-5.3731,-2.1155,.9839;-2.1401,-.2586,-2.1202;-1.8764,-2.1696,1.7071;-4.8572,2.3015,1.5669;-3.4809,2.1997,2.6569;.2913,-.2091,-2.2506;.5127,-2.0703,1.6205;-1.3415,1.5927,.4981;-4.5059,4.4745,.7054;-3.1933,6.0138,-.7111;-.9581,5.3434,-1.5352;2.2757,2.2844,-2.2725;.483,2.9173,1.579;4.3405,1.512,-1.1773;2.5248,2.1152,2.6502;4.4761,1.4069,1.3007; 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 2989 GEPOL Volume 3241.9640 GEPOL Surface-area 1691.3777 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09877268 3620.41895192 -7548.51772460 -12638.87474513 5090.35702052 -0.02630786 -7846.88148723 3918.78271455 2.00237728 121.999894768372 121.999894768372 243.999789536743 -198.385509912825 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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156.1220 156.8652 156.9789 157.0939 157.2324 157.5241 157.8900 158.0738 158.4033 158.4527 159.2002 159.4316 159.8586 159.8867 160.2869 160.5611 160.7711 161.5135 161.8133 162.8398 163.0791 163.1458 164.1230 164.8653 165.4057 166.1849 166.3145 166.9181 168.7758 170.9391 171.0185 171.7988 172.8737 173.3644 174.8216 175.2990 176.0075 177.3949 177.9246 178.9283 181.8180 184.1153 185.5089 185.7178 187.4817 187.5680 188.3069 188.3842 188.5375 188.6276 188.9666 189.1561 189.3886 190.0699 190.9952 191.5549 191.9377 192.2398 194.6129 195.0901 195.9884 196.2711 198.0432 200.2837 201.4668 202.6364 203.9713 204.7389 205.3207 206.6829 207.2412 207.5191 208.4104 209.8606 228.3203 230.2380 232.1908 232.7842 239.9521 242.0033 245.0915 245.4785 247.2996 247.9926 618.9113 621.9224 623.4706 625.4787 628.7622 631.6749 632.4279 633.9468 634.4490 634.6346 635.0121 635.6638 636.2790 636.5541 637.1969 637.5053 639.3726 640.6681 642.1893 648.4782 651.3283 657.3577 657.6426 658.4793 1211.7792 1212.1828 1216.7716 1558.4464 1563.6095 -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 -0.078342 -0.162790 -0.151002 -0.385705 -0.258226 -0.332727 0.400303 -0.108190 -0.059924 -0.338953 -0.358918 -0.200989 -0.224150 0.068016 -0.237393 -0.130074 0.242839 0.039368 -0.297552 -0.223170 0.349422 -0.113619 -0.262338 0.444422 0.348966 -0.285926 -0.224600 -0.118900 -0.149730 -0.206783 0.115288 0.112552 0.108650 0.104725 0.102715 0.092391 0.115346 0.104120 0.145160 0.147151 0.099859 0.107992 0.151074 0.143502 0.138757 0.143087 0.160589 0.145770 0.140433 0.161082 0.156947 0.160869 0.158606 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 35.0783 9.1628 9.1510 8.3857 8.2582 8.3327 5.5997 6.1082 6.0599 6.3390 6.3589 6.2010 6.2241 5.9320 6.2374 6.1301 5.7572 5.9606 6.2976 6.2232 5.6506 6.1136 6.2623 5.5556 5.6510 6.2859 6.2246 6.1189 6.1497 6.2068 0.8847 0.8874 0.8913 0.8953 0.8973 0.9076 0.8847 0.8959 0.8548 0.8528 0.9001 0.8920 0.8489 0.8565 0.8612 0.8569 0.8394 0.8542 0.8596 0.8389 0.8431 0.8391 0.8414 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 -0.0783 -0.1628 -0.1510 -0.3857 -0.2582 -0.3327 0.4003 -0.1082 -0.0599 -0.3390 -0.3589 -0.2010 -0.2241 0.0680 -0.2374 -0.1301 0.2428 0.0394 -0.2976 -0.2232 0.3494 -0.1136 -0.2623 0.4444 0.3490 -0.2859 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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 1.0694 1.0819 1.1417 0.9349 0.9855 0.8866 1.1723 0.9075 0.9616 0.9255 0.8742 0.9240 0.9010 0.9947 0.9791 1.3265 1.3681 0.9951 0.9876 0.9848 0.9873 1.0035 0.9924 1.4889 1.0053 1.5169 0.9746 0.8961 1.0331 0.9630 1.3420 1.0051 1.3725 0.9431 1.3700 1.3814 1.3356 0.9767 1.4273 0.9916 1.3893 1.4244 0.9821 0.9884 1.3059 1.3363 1.4241 1.0116 1.4090 0.9731 1.3461 0.9990 1.4058 0.9829 1.0007 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.034034501 -3928.132807181362 -71.47937 69.33036 -2.14900 52.46835 -51.98114 0.48721 2.26148 -2.17003 0.09145 2.20544 5.60577