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:1.6514,-4.2377,.2374;2.2725,-3.3823,2.7049;2.5262,-1.887,1.1897;-3.7816,1.5317,-.1283;.5121,-2.4028,1.9861;1.8565,2.4855,-.3228;-3.6067,-.48,-1.4625;-3.5153,1.0495,-1.4296;-2.5117,-1.0453,-.5668;-3.3905,-.9261,-2.9129;-5.005,-.9246,-1.0364;-1.1712,-.8315,-.8917;-2.7779,-1.737,.6106;-3.0478,2.6856,.234;-.1339,-1.2694,-.0859;-1.7548,-2.202,1.4264;-.441,-1.9626,1.0741;-1.6655,2.3328,.7184;-.5428,2.6459,-.0374;-1.5151,1.6335,1.915;.7197,2.2741,.4139;-.2539,1.2686,2.3542;.8729,1.5904,1.6093;1.7119,-2.8587,1.6219;2.0218,3.6286,-1.0607;1.6174,4.8785,-.6079;2.6878,3.495,-2.2713;1.8834,5.997,-1.3855;2.9572,4.6234,-3.0317;2.5526,5.8778,-2.5964;-2.5219,1.3611,-1.7729;-4.2415,1.4714,-2.1379;-2.43,-.6003,-3.3128;-3.435,-2.013,-2.9941;-4.1692,-.5133,-3.5571;-5.2631,-.6256,-.0207;-5.1096,-2.0091,-1.0997;-5.7482,-.4855,-1.7047;-.9074,-.2882,-1.7899;-3.796,-1.9304,.9185;-2.9928,3.4006,-.5952;-3.6087,3.1678,1.0376;.8805,-1.0392,-.3763;-1.9854,-2.7373,2.3384;-.6619,3.1726,-.977;-2.3863,1.3819,2.507;-.1384,.7316,3.2866;1.8604,1.3042,1.9481;1.1066,4.9889,.3403;2.9987,2.5147,-2.6094;1.5697,6.9708,-1.0332;3.4809,4.5162,-3.9726;2.76,6.7556,-3.1935; 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 3537.7949129549 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 4.945e-06 Time for diagonalization 0.401 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.362 sec Total time needed 0.772 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:1.6514,-4.2377,.2374;2.2725,-3.3823,2.7049;2.5262,-1.887,1.1897;-3.7816,1.5317,-.1283;.5121,-2.4028,1.9861;1.8565,2.4856,-.3228;-3.6067,-.48,-1.4625;-3.5153,1.0495,-1.4296;-2.5117,-1.0453,-.5668;-3.3905,-.9261,-2.913;-5.005,-.9246,-1.0364;-1.1712,-.8315,-.8917;-2.7779,-1.737,.6106;-3.0478,2.6856,.234;-.1339,-1.2694,-.0859;-1.7548,-2.202,1.4264;-.441,-1.9626,1.0741;-1.6655,2.3328,.7184;-.5428,2.6459,-.0374;-1.5151,1.6335,1.915;.7197,2.2741,.4139;-.2539,1.2686,2.3542;.8729,1.5904,1.6093;1.7119,-2.8587,1.6219;2.0218,3.6286,-1.0607;1.6174,4.8785,-.6079;2.6878,3.495,-2.2713;1.8834,5.997,-1.3855;2.9572,4.6234,-3.0317;2.5526,5.8778,-2.5964;-2.5219,1.3611,-1.7729;-4.2415,1.4714,-2.1379;-2.43,-.6003,-3.3128;-3.435,-2.013,-2.9941;-4.1692,-.5133,-3.5571;-5.2631,-.6256,-.0207;-5.1096,-2.0091,-1.0997;-5.7482,-.4855,-1.7047;-.9074,-.2882,-1.7899;-3.796,-1.9304,.9185;-2.9928,3.4006,-.5952;-3.6087,3.1678,1.0376;.8805,-1.0392,-.3763;-1.9854,-2.7373,2.3384;-.6619,3.1726,-.977;-2.3863,1.3819,2.507;-.1384,.7316,3.2866;1.8604,1.3042,1.9481;1.1066,4.9889,.3403;2.9987,2.5147,-2.6094;1.5697,6.9708,-1.0332;3.4809,4.5162,-3.9726;2.76,6.7556,-3.1935; 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:1.6514,-4.2377,.2374;2.2725,-3.3823,2.7049;2.5262,-1.887,1.1897;-3.7816,1.5317,-.1283;.5121,-2.4028,1.9861;1.8565,2.4855,-.3228;-3.6067,-.48,-1.4625;-3.5153,1.0495,-1.4296;-2.5117,-1.0453,-.5668;-3.3905,-.9261,-2.9129;-5.005,-.9246,-1.0364;-1.1712,-.8315,-.8917;-2.7779,-1.737,.6106;-3.0478,2.6856,.234;-.1339,-1.2694,-.0859;-1.7548,-2.202,1.4264;-.441,-1.9626,1.0741;-1.6655,2.3328,.7184;-.5428,2.6459,-.0374;-1.5151,1.6335,1.915;.7197,2.2741,.4139;-.2539,1.2686,2.3542;.8729,1.5904,1.6093;1.7119,-2.8587,1.6219;2.0218,3.6286,-1.0607;1.6174,4.8785,-.6079;2.6878,3.495,-2.2713;1.8834,5.997,-1.3855;2.9572,4.6234,-3.0317;2.5526,5.8778,-2.5964;-2.5219,1.3611,-1.7729;-4.2415,1.4714,-2.1379;-2.43,-.6003,-3.3128;-3.435,-2.013,-2.9941;-4.1692,-.5133,-3.5571;-5.2631,-.6256,-.0207;-5.1096,-2.0091,-1.0997;-5.7482,-.4855,-1.7047;-.9074,-.2882,-1.7899;-3.796,-1.9304,.9185;-2.9928,3.4006,-.5952;-3.6087,3.1678,1.0376;.8805,-1.0392,-.3763;-1.9854,-2.7373,2.3384;-.6619,3.1726,-.977;-2.3863,1.3819,2.507;-.1384,.7316,3.2866;1.8604,1.3042,1.9481;1.1066,4.9889,.3403;2.9987,2.5147,-2.6094;1.5697,6.9708,-1.0332;3.4809,4.5162,-3.9726;2.76,6.7556,-3.1935; 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 3029 GEPOL Volume 3239.4872 GEPOL Surface-area 1702.4818 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09879281 3537.79491295 -7465.89370576 -12473.17376716 5007.28006139 -0.02815927 -7846.87728318 3918.77849037 2.00237837 122.000292723133 122.000292723133 244.000585446266 -198.381846742707 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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155.9067 156.1624 156.3931 156.7278 157.0331 157.2976 157.3888 157.9489 158.2830 158.6642 159.1591 159.6099 159.8497 160.0210 160.3368 160.5669 160.6294 161.7198 161.9946 162.2791 162.5562 163.5508 163.9016 164.3422 165.6040 166.1160 166.5898 167.2439 168.9563 169.6689 170.9760 171.7015 172.8424 172.9556 174.3456 174.6265 175.4322 176.6734 177.5183 177.9733 180.6871 183.5572 185.1629 185.2473 187.0641 187.4399 188.2878 188.3306 188.5350 188.6208 188.6530 189.2798 189.5564 189.9615 190.2590 191.1474 192.1660 192.2457 194.6168 195.3969 196.0661 197.3311 197.7670 200.1184 201.2409 202.4823 203.3378 203.4435 204.7694 206.3091 206.6036 207.0439 208.1786 209.6217 228.1655 230.0020 232.2067 232.7481 239.7551 241.9176 244.7658 245.2972 247.1621 247.8437 618.3404 621.6283 624.3712 625.9909 628.5608 631.2602 632.0747 633.6200 634.2224 635.1479 635.2272 635.6425 636.4173 636.6253 636.7810 637.8431 639.1115 641.0285 642.7319 648.3912 651.3316 657.4842 657.5412 658.1989 1210.9408 1211.5731 1215.4330 1557.0605 1559.2795 -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 -0.076435 -0.148614 -0.157723 -0.399947 -0.266850 -0.342741 0.406879 -0.080478 -0.066647 -0.339353 -0.367499 -0.249795 -0.183044 0.071103 -0.145737 -0.171766 0.185825 0.071639 -0.220627 -0.304913 0.328236 -0.060956 -0.298241 0.423890 0.308777 -0.207862 -0.267327 -0.145214 -0.119583 -0.193781 0.106011 0.110476 0.103682 0.107654 0.104763 0.094069 0.111615 0.105776 0.143733 0.143725 0.102760 0.109275 0.153045 0.149233 0.145787 0.142394 0.156347 0.139817 0.157586 0.146369 0.162070 0.161286 0.161312 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 35.0764 9.1486 9.1577 8.3999 8.2669 8.3427 5.5931 6.0805 6.0666 6.3394 6.3675 6.2498 6.1830 5.9289 6.1457 6.1718 5.8142 5.9284 6.2206 6.3049 5.6718 6.0610 6.2982 5.5761 5.6912 6.2079 6.2673 6.1452 6.1196 6.1938 0.8940 0.8895 0.8963 0.8923 0.8952 0.9059 0.8884 0.8942 0.8563 0.8563 0.8972 0.8907 0.8470 0.8508 0.8542 0.8576 0.8437 0.8602 0.8424 0.8536 0.8379 0.8387 0.8387 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 -0.0764 -0.1486 -0.1577 -0.3999 -0.2669 -0.3427 0.4069 -0.0805 -0.0666 -0.3394 -0.3675 -0.2498 -0.1830 0.0711 -0.1457 -0.1718 0.1858 0.0716 -0.2206 -0.3049 0.3282 -0.0610 -0.2982 0.4239 0.3088 -0.2079 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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 -0.0000 1.0748 1.1550 1.0986 0.9312 0.9536 0.8529 1.1833 0.9212 0.9441 0.9089 0.8811 0.9176 0.9018 0.9994 0.9913 1.3390 1.3329 0.9827 0.9933 0.9860 0.9914 1.0020 0.9915 1.5105 0.9946 1.4759 0.9880 0.9133 1.0248 0.9828 1.3055 0.9648 1.4101 0.9912 1.3354 1.3339 1.3521 0.9815 1.4065 1.0110 1.3612 1.3646 0.9957 1.0138 1.3432 1.3749 1.4169 0.9725 1.4357 0.9861 1.4124 0.9764 1.4012 0.9783 0.9824 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 -0.032371778 -3928.131164585859 -52.25134 51.12600 -1.12534 72.49386 -71.20557 1.28829 -23.61316 22.39474 -1.21842 2.10015 5.33815