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:2.5687,-2.9597,.6905;2.4084,-.7782,-.8729;2.8824,-2.5759,-1.949;-4.4136,.6505,-.5628;.8476,-2.2825,-1.3806;.2999,3.8114,-.0294;-3.9624,-.8199,1.3006;-4.235,.6156,.8382;-2.6624,-1.2758,.6526;-5.1462,-1.7168,.94;-3.8311,-.8,2.8272;-1.4541,-.6858,1.0215;-2.6219,-2.2246,-.365;-4.0023,1.8574,-1.1736;-.2562,-.9983,.3995;-1.434,-2.5608,-.997;-.2607,-1.9354,-.6206;-2.5064,1.9204,-1.3423;-1.7471,2.8164,-.6018;-1.8651,1.0405,-2.2126;-.365,2.85,-.7457;-.4868,1.0771,-2.344;.2769,1.9824,-1.6172;2.1054,-2.0779,-.9958;1.5689,3.5711,.4367;1.8995,2.3868,1.0835;2.5015,4.5884,.2989;3.1834,2.2227,1.5823;3.7778,4.418,.8179;4.1267,3.2344,1.4534;-5.134,.9978,1.3408;-3.4003,1.2555,1.1485;-5.3541,-1.751,-.129;-4.9819,-2.7414,1.2784;-6.0471,-1.3491,1.4345;-3.5885,-1.7925,3.2088;-4.7725,-.4896,3.2838;-3.0604,-.1113,3.1744;-1.4277,.0657,1.8002;-3.524,-2.7223,-.6916;-4.4864,1.886,-2.1522;-4.3576,2.729,-.6114;.6352,-.4803,.7169;-1.4274,-3.2949,-1.7923;-2.2307,3.5018,.0847;-2.4432,.3307,-2.7916;.0094,.3972,-3.0245;1.3516,2.0079,-1.7428;1.1618,1.606,1.2131;2.2288,5.5077,-.2036;3.4413,1.3002,2.0859;4.5032,5.2142,.7144;5.1244,3.1026,1.85; 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 3614.2575274870 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 4.861e-06 Time for diagonalization 0.405 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 0.779 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:2.5687,-2.9597,.6905;2.4084,-.7782,-.8729;2.8824,-2.5759,-1.949;-4.4136,.6505,-.5629;.8476,-2.2825,-1.3806;.2999,3.8114,-.0294;-3.9624,-.8199,1.3006;-4.235,.6156,.8382;-2.6624,-1.2758,.6526;-5.1462,-1.7168,.94;-3.8311,-.8,2.8272;-1.4541,-.6858,1.0215;-2.6219,-2.2246,-.365;-4.0023,1.8574,-1.1736;-.2562,-.9983,.3995;-1.434,-2.5608,-.997;-.2607,-1.9354,-.6206;-2.5064,1.9204,-1.3423;-1.7471,2.8164,-.6018;-1.8651,1.0405,-2.2126;-.365,2.85,-.7457;-.4868,1.0771,-2.344;.2769,1.9824,-1.6172;2.1054,-2.0779,-.9958;1.5689,3.5711,.4367;1.8995,2.3868,1.0835;2.5015,4.5884,.2989;3.1834,2.2227,1.5823;3.7778,4.418,.8179;4.1267,3.2344,1.4534;-5.134,.9978,1.3408;-3.4003,1.2555,1.1485;-5.3541,-1.751,-.129;-4.9819,-2.7414,1.2784;-6.0471,-1.3491,1.4345;-3.5885,-1.7925,3.2088;-4.7725,-.4896,3.2838;-3.0604,-.1113,3.1744;-1.4277,.0657,1.8002;-3.524,-2.7223,-.6916;-4.4864,1.886,-2.1522;-4.3576,2.729,-.6114;.6352,-.4803,.7169;-1.4274,-3.2949,-1.7923;-2.2307,3.5018,.0847;-2.4432,.3307,-2.7916;.0094,.3972,-3.0245;1.3516,2.0079,-1.7428;1.1618,1.606,1.2131;2.2288,5.5077,-.2036;3.4413,1.3002,2.0859;4.5032,5.2142,.7144;5.1244,3.1026,1.85; 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:2.5687,-2.9597,.6905;2.4084,-.7782,-.8729;2.8824,-2.5759,-1.949;-4.4136,.6505,-.5628;.8476,-2.2825,-1.3806;.2999,3.8114,-.0294;-3.9624,-.8199,1.3006;-4.235,.6156,.8382;-2.6624,-1.2758,.6526;-5.1462,-1.7168,.94;-3.8311,-.8,2.8272;-1.4541,-.6858,1.0215;-2.6219,-2.2246,-.365;-4.0023,1.8574,-1.1736;-.2562,-.9983,.3995;-1.434,-2.5608,-.997;-.2607,-1.9354,-.6206;-2.5064,1.9204,-1.3423;-1.7471,2.8164,-.6018;-1.8651,1.0405,-2.2126;-.365,2.85,-.7457;-.4868,1.0771,-2.344;.2769,1.9824,-1.6172;2.1054,-2.0779,-.9958;1.5689,3.5711,.4367;1.8995,2.3868,1.0835;2.5015,4.5884,.2989;3.1834,2.2227,1.5823;3.7778,4.418,.8179;4.1267,3.2344,1.4534;-5.134,.9978,1.3408;-3.4003,1.2555,1.1485;-5.3541,-1.751,-.129;-4.9819,-2.7414,1.2784;-6.0471,-1.3491,1.4345;-3.5885,-1.7925,3.2088;-4.7725,-.4896,3.2838;-3.0604,-.1113,3.1744;-1.4277,.0657,1.8002;-3.524,-2.7223,-.6916;-4.4864,1.886,-2.1522;-4.3576,2.729,-.6114;.6352,-.4803,.7169;-1.4274,-3.2949,-1.7923;-2.2307,3.5018,.0847;-2.4432,.3307,-2.7916;.0094,.3972,-3.0245;1.3516,2.0079,-1.7428;1.1618,1.606,1.2131;2.2288,5.5077,-.2036;3.4413,1.3002,2.0859;4.5032,5.2142,.7144;5.1244,3.1026,1.85; 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 3042 GEPOL Volume 3251.2438 GEPOL Surface-area 1713.5886 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09882012 3614.25752749 -7542.35634761 -12625.56351480 5083.20716720 -0.02827321 -7846.88348805 3918.78466793 2.00237680 122.000119117258 122.000119117258 244.000238234516 -198.383586606049 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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156.1119 156.5895 156.9093 157.0685 157.4240 157.4686 157.6442 158.0254 158.3608 158.6155 159.2864 159.9231 159.9801 160.1175 160.2174 160.3556 160.7338 161.4034 161.6778 162.2699 162.4927 163.3356 164.3380 164.6466 165.6388 165.7582 166.9066 167.2351 169.0653 169.4325 171.0918 172.1577 172.6989 172.9943 174.2031 175.0051 175.3944 177.3266 177.6349 177.7997 180.8566 183.3311 185.2292 185.4450 187.1949 187.2882 188.2377 188.3181 188.4788 188.5563 188.5805 189.0943 189.7789 189.9729 190.5324 190.9217 192.0571 192.1004 194.5298 195.7498 196.2390 196.9469 197.8717 200.1966 201.2999 202.0201 203.4469 203.8943 205.1510 206.5684 206.7843 206.7883 208.3113 209.6906 228.2790 230.0102 232.2380 232.7503 239.7532 241.8816 244.8460 245.5108 247.4219 249.1359 618.3596 621.7806 624.9765 626.0264 628.8922 631.5387 632.1127 633.8088 634.2196 634.7229 635.3120 635.4421 636.6593 636.8293 637.0000 638.2679 639.2057 640.8536 642.8509 648.5271 651.3033 657.5746 657.6813 658.2305 1210.8535 1211.6127 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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 35.0819 9.1558 9.1481 8.3962 8.2595 8.3429 5.5982 6.0913 6.0456 6.3613 6.3418 6.3024 6.1805 5.9317 6.1376 6.2057 5.7593 5.9321 6.2670 6.2883 5.6939 6.0960 6.2258 5.5688 5.7367 6.1768 6.2218 6.1889 6.1448 6.1634 0.8900 0.8912 0.9066 0.8866 0.8947 0.8914 0.8951 0.8972 0.8522 0.8554 0.8906 0.8975 0.8465 0.8537 0.8653 0.8577 0.8431 0.8494 0.8182 0.8520 0.8437 0.8392 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 -0.0819 -0.1558 -0.1481 -0.3962 -0.2595 -0.3429 0.4018 -0.0913 -0.0456 -0.3613 -0.3418 -0.3024 -0.1805 0.0683 -0.1376 -0.2057 0.2407 0.0679 -0.2670 -0.2883 0.3061 -0.0960 -0.2258 0.4312 0.2633 -0.1768 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49 27 29 27 50 28 29 28 51 29 52 -0.034040337 -3928.132860455239 -64.38769 63.63712 -0.75058 45.20342 -44.84831 0.35511 6.00467 -5.16689 0.83778 1.17955 2.99819