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:2.0313,-3.4647,.9162;2.6021,-1.0519,-.115;3.0453,-2.6777,-1.4441;-4.4275,.8506,-.8153;.9995,-2.0853,-1.263;.4669,3.1472,.7367;-4.1787,-.9222,.818;-4.4068,.5737,.5709;-2.7941,-1.2905,.3024;-5.2895,-1.7318,.1492;-4.2626,-1.1597,2.3299;-2.5939,-2.1105,-.8038;-1.6601,-.7537,.9136;-3.8689,2.0976,-1.1814;-1.3196,-2.3863,-1.2803;-.3796,-.9993,.4466;-.2241,-1.8228,-.6569;-2.3649,2.0358,-1.233;-1.5918,2.6678,-.27;-1.7383,1.2868,-2.2287;-.206,2.5433,-.292;-.359,1.1765,-2.2474;.4208,1.7966,-1.2786;2.1396,-2.2181,-.5873;1.8061,3.4301,.5998;2.2566,4.2778,-.4035;2.6837,2.8938,1.5286;3.6071,4.5859,-.4712;4.032,3.2196,1.4569;4.4982,4.0619,.4575;-5.3625,.8722,1.0228;-3.6239,1.1477,1.0796;-6.2558,-1.4402,.5637;-5.34,-1.5854,-.9294;-5.1649,-2.8004,.3318;-5.2622,-.9214,2.6975;-3.5554,-.5479,2.891;-4.0618,-2.2047,2.5695;-3.4331,-2.5544,-1.3205;-1.7614,-.0971,1.7682;-4.2651,2.3314,-2.1715;-4.1962,2.8949,-.5048;-1.1852,-3.0241,-2.1443;.4544,-.5209,.9391;-2.0637,3.253,.5111;-2.3313,.7924,-2.9884;.1264,.5913,-3.0175;1.4963,1.6791,-1.2979;1.5624,4.6945,-1.1229;2.3144,2.2352,2.3046;3.9622,5.2455,-1.2519;4.7183,2.8079,2.1853;5.5491,4.3122,.4025; 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 3587.0457058238 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 4.898e-06 Time for diagonalization 0.404 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.364 sec Total time needed 0.777 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:2.0313,-3.4647,.9162;2.6021,-1.0519,-.115;3.0453,-2.6777,-1.4441;-4.4275,.8506,-.8153;.9995,-2.0853,-1.263;.4669,3.1472,.7367;-4.1787,-.9222,.818;-4.4068,.5737,.5709;-2.7941,-1.2905,.3023;-5.2895,-1.7318,.1492;-4.2626,-1.1597,2.3299;-2.5939,-2.1105,-.8038;-1.6601,-.7537,.9136;-3.8689,2.0976,-1.1814;-1.3196,-2.3863,-1.2803;-.3796,-.9993,.4466;-.2241,-1.8228,-.6569;-2.3649,2.0358,-1.233;-1.5918,2.6678,-.27;-1.7383,1.2868,-2.2287;-.206,2.5433,-.292;-.359,1.1765,-2.2474;.4208,1.7966,-1.2786;2.1396,-2.2181,-.5873;1.8061,3.4301,.5998;2.2566,4.2778,-.4035;2.6837,2.8938,1.5286;3.6071,4.5859,-.4712;4.032,3.2196,1.4569;4.4982,4.0619,.4575;-5.3625,.8722,1.0228;-3.6239,1.1477,1.0796;-6.2558,-1.4402,.5637;-5.34,-1.5854,-.9294;-5.1649,-2.8004,.3318;-5.2622,-.9214,2.6975;-3.5554,-.5479,2.891;-4.0618,-2.2047,2.5695;-3.4331,-2.5544,-1.3205;-1.7614,-.0971,1.7682;-4.2651,2.3314,-2.1715;-4.1962,2.8949,-.5048;-1.1852,-3.0241,-2.1443;.4544,-.5209,.9391;-2.0637,3.253,.5111;-2.3313,.7924,-2.9884;.1264,.5913,-3.0175;1.4963,1.6791,-1.2979;1.5624,4.6945,-1.1229;2.3144,2.2352,2.3046;3.9622,5.2455,-1.2519;4.7183,2.8079,2.1853;5.5491,4.3122,.4025; 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:2.0313,-3.4647,.9162;2.6021,-1.0519,-.115;3.0453,-2.6777,-1.4441;-4.4275,.8506,-.8153;.9995,-2.0853,-1.263;.4669,3.1472,.7367;-4.1787,-.9222,.818;-4.4068,.5737,.5709;-2.7941,-1.2905,.3024;-5.2895,-1.7318,.1492;-4.2626,-1.1597,2.3299;-2.5939,-2.1105,-.8038;-1.6601,-.7537,.9136;-3.8689,2.0976,-1.1814;-1.3196,-2.3863,-1.2803;-.3796,-.9993,.4466;-.2241,-1.8228,-.6569;-2.3649,2.0358,-1.233;-1.5918,2.6678,-.27;-1.7383,1.2868,-2.2287;-.206,2.5433,-.292;-.359,1.1765,-2.2474;.4208,1.7966,-1.2786;2.1396,-2.2181,-.5873;1.8061,3.4301,.5998;2.2566,4.2778,-.4035;2.6837,2.8938,1.5286;3.6071,4.5859,-.4712;4.032,3.2196,1.4569;4.4982,4.0619,.4575;-5.3625,.8722,1.0228;-3.6239,1.1477,1.0796;-6.2558,-1.4402,.5637;-5.34,-1.5854,-.9294;-5.1649,-2.8004,.3318;-5.2622,-.9214,2.6975;-3.5554,-.5479,2.891;-4.0618,-2.2047,2.5695;-3.4331,-2.5544,-1.3205;-1.7614,-.0971,1.7682;-4.2651,2.3314,-2.1715;-4.1962,2.8949,-.5048;-1.1852,-3.0241,-2.1443;.4544,-.5209,.9391;-2.0637,3.253,.5111;-2.3313,.7924,-2.9884;.1264,.5913,-3.0175;1.4963,1.6791,-1.2979;1.5624,4.6945,-1.1229;2.3144,2.2352,2.3046;3.9622,5.2455,-1.2519;4.7183,2.8079,2.1853;5.5491,4.3122,.4025; 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 3245.0409 GEPOL Surface-area 1695.5040 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -3928.09845959 3587.04570582 -7515.14416542 -12571.79983146 5056.65566604 -0.02771549 -7846.88002590 3918.78156631 2.00237750 122.000428090962 122.000428090962 244.000856181924 -198.382578964623 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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155.8629 156.4845 156.5509 156.8681 157.2711 157.4079 157.5912 157.9794 158.3647 158.5993 159.2038 159.8319 159.9841 160.1067 160.1878 160.4968 160.6677 161.7543 161.9178 162.3040 162.5423 163.9298 164.2560 164.8058 165.6534 166.1871 166.7203 167.0451 168.7874 168.9894 171.0786 172.4515 172.9292 173.1116 174.2840 174.6297 175.2675 176.7518 177.4257 177.8101 181.4260 183.6327 185.0377 185.2151 187.0490 187.3736 188.3137 188.3472 188.5432 188.5640 188.6547 189.2918 189.9489 189.9670 190.4076 191.1541 191.5456 192.2694 194.5847 196.0574 196.0738 197.2539 197.7594 200.0968 201.2748 201.7738 203.2066 203.5014 204.7654 206.2782 206.6261 207.1120 208.1371 209.6146 228.1878 230.0014 232.1919 232.7344 239.7243 241.9142 244.7722 245.4652 247.4333 248.2584 618.9777 621.8874 624.3700 626.5061 628.7395 631.5937 632.3140 633.6953 634.1265 635.0020 635.3087 635.5703 636.5618 636.6912 636.8377 638.2298 639.1649 641.0048 642.5803 648.4782 651.3184 657.5411 657.6385 658.2406 1211.0149 1211.7986 1215.4296 1557.0845 1559.3967 -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 -0.077393 -0.158112 -0.149968 -0.399625 -0.265506 -0.341661 0.408264 -0.087344 -0.055461 -0.365514 -0.342175 -0.186291 -0.271168 0.066189 -0.175596 -0.128373 0.185216 0.089115 -0.290778 -0.300294 0.324927 -0.103647 -0.218066 0.425390 0.262897 -0.177065 -0.230561 -0.154665 -0.139557 -0.168957 0.111462 0.107719 0.105338 0.094097 0.112534 0.104407 0.103454 0.108293 0.142896 0.145868 0.109436 0.102903 0.148130 0.156186 0.131727 0.142054 0.157675 0.147095 0.159520 0.149022 0.162447 0.161484 0.162027 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 35.0774 9.1581 9.1500 8.3996 8.2655 8.3417 5.5917 6.0873 6.0555 6.3655 6.3422 6.1863 6.2712 5.9338 6.1756 6.1284 5.8148 5.9109 6.2908 6.3003 5.6751 6.1036 6.2181 5.5746 5.7371 6.1771 6.2306 6.1547 6.1396 6.1690 0.8885 0.8923 0.8947 0.9059 0.8875 0.8956 0.8965 0.8917 0.8571 0.8541 0.8906 0.8971 0.8519 0.8438 0.8683 0.8579 0.8423 0.8529 0.8405 0.8510 0.8376 0.8385 0.8380 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 -0.0774 -0.1581 -0.1500 -0.3996 -0.2655 -0.3417 0.4083 -0.0873 -0.0555 -0.3655 -0.3422 -0.1863 -0.2712 0.0662 -0.1756 -0.1284 0.1852 0.0891 -0.2908 -0.3003 0.3249 -0.1036 -0.2181 0.4254 0.2629 -0.1771 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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 1.0716 1.0973 1.1534 0.9338 0.9546 0.8500 1.1856 0.9573 0.9001 0.9085 0.8795 0.9025 0.9163 0.9911 0.9981 1.3311 1.3352 0.9918 0.9908 1.0016 0.9866 0.9828 0.9933 1.4775 0.9895 1.5121 0.9963 0.9170 0.9851 1.0229 1.4074 0.9931 1.3028 0.9633 1.3777 1.3064 1.3565 1.0106 1.4339 1.0140 1.3241 1.3521 0.9921 0.9890 1.3586 1.3902 1.4176 0.9758 1.4145 0.9871 1.4018 0.9775 1.4090 0.9786 0.9811 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 -0.033220222 -3928.131679817090 -59.36582 58.65206 -0.71376 52.73139 -52.01961 0.71177 -4.37580 4.81095 0.43515 1.09792 2.79069