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:3.443,-2.1871,-2.2002;2.7308,-.9251,.041;1.4805,-.4417,-1.6374;-4.2436,.4927,-.4211;1.2587,-2.432,-.6683;.5282,2.3154,-.382;-4.0833,-1.3894,1.064;-4.3721,.1067,.9303;-2.6614,-1.6612,.5872;-5.1286,-2.1857,.2829;-4.2154,-1.7601,2.5458;-2.3795,-2.4821,-.5002;-1.5798,-1.0708,1.2447;-4.3069,1.8868,-.6141;-1.0755,-2.7049,-.9231;-.2703,-1.2914,.8493;-.034,-2.1097,-.2424;-3.0839,2.6027,-.101;-1.8163,2.1272,-.4291;-3.2012,3.7287,.7029;-.691,2.7893,.0301;-2.0642,4.3882,1.1548;-.8016,3.9282,.8207;2.1002,-1.4499,-1.0187;1.5497,2.171,.5186;2.8379,2.3466,.0319;1.3361,1.8075,1.8429;3.9207,2.1377,.8727;2.43,1.6103,2.6744;3.724,1.7706,2.1973;-5.3889,.3159,1.2919;-3.6845,.6767,1.5684;-4.9842,-3.2602,.4065;-6.1244,-1.9465,.6595;-5.123,-1.9716,-.7857;-5.231,-1.5689,2.8971;-3.5356,-1.1907,3.1803;-4.0057,-2.8196,2.6977;-3.1768,-2.9652,-1.0471;-1.7462,-.4221,2.0957;-4.4,2.0413,-1.6918;-5.206,2.3116,-.1497;-.8768,-3.3461,-1.7719;.5375,-.838,1.4072;-1.6972,1.246,-1.0488;-4.1832,4.0933,.9781;-2.1616,5.269,1.7758;.081,4.4495,1.1692;2.9898,2.6321,-1.0013;.3342,1.6652,2.2281;4.9237,2.2685,.4883;2.2629,1.3224,3.7041;4.5702,1.6102,2.8517; 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 3605.5878778640 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 5.000e-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 0.363 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:3.443,-2.1871,-2.2002;2.7308,-.9251,.041;1.4805,-.4417,-1.6374;-4.2436,.4927,-.4211;1.2587,-2.432,-.6683;.5282,2.3154,-.382;-4.0833,-1.3894,1.064;-4.3721,.1067,.9303;-2.6614,-1.6612,.5872;-5.1286,-2.1857,.2829;-4.2154,-1.7601,2.5458;-2.3795,-2.4821,-.5002;-1.5798,-1.0708,1.2447;-4.3069,1.8868,-.6141;-1.0755,-2.7049,-.9231;-.2703,-1.2914,.8493;-.034,-2.1097,-.2424;-3.0839,2.6027,-.101;-1.8163,2.1272,-.4291;-3.2012,3.7287,.7029;-.691,2.7893,.0301;-2.0642,4.3882,1.1548;-.8016,3.9282,.8207;2.1002,-1.4499,-1.0187;1.5497,2.171,.5186;2.8379,2.3466,.0319;1.3361,1.8075,1.8429;3.9207,2.1377,.8727;2.43,1.6103,2.6744;3.724,1.7706,2.1973;-5.3889,.3159,1.2919;-3.6845,.6767,1.5684;-4.9842,-3.2602,.4065;-6.1244,-1.9465,.6595;-5.123,-1.9716,-.7857;-5.231,-1.5689,2.8971;-3.5356,-1.1907,3.1803;-4.0057,-2.8196,2.6977;-3.1768,-2.9652,-1.0471;-1.7462,-.4221,2.0957;-4.4,2.0413,-1.6918;-5.206,2.3116,-.1498;-.8768,-3.3461,-1.7719;.5375,-.838,1.4072;-1.6972,1.246,-1.0488;-4.1832,4.0933,.9781;-2.1616,5.269,1.7758;.081,4.4495,1.1692;2.9898,2.6321,-1.0013;.3342,1.6652,2.2281;4.9237,2.2685,.4883;2.2629,1.3224,3.7041;4.5702,1.6102,2.8517; 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:3.443,-2.1871,-2.2002;2.7308,-.9251,.041;1.4805,-.4417,-1.6374;-4.2436,.4927,-.4211;1.2587,-2.432,-.6683;.5282,2.3154,-.382;-4.0833,-1.3894,1.064;-4.3721,.1067,.9303;-2.6614,-1.6612,.5872;-5.1286,-2.1857,.2829;-4.2154,-1.7601,2.5458;-2.3795,-2.4821,-.5002;-1.5798,-1.0708,1.2447;-4.3069,1.8868,-.6141;-1.0755,-2.7049,-.9231;-.2703,-1.2914,.8493;-.034,-2.1097,-.2424;-3.0839,2.6027,-.101;-1.8163,2.1272,-.4291;-3.2012,3.7287,.7029;-.691,2.7893,.0301;-2.0642,4.3882,1.1548;-.8016,3.9282,.8207;2.1002,-1.4499,-1.0187;1.5497,2.171,.5186;2.8379,2.3466,.0319;1.3361,1.8075,1.8429;3.9207,2.1377,.8727;2.43,1.6103,2.6744;3.724,1.7706,2.1973;-5.3889,.3159,1.2919;-3.6845,.6767,1.5684;-4.9842,-3.2602,.4065;-6.1244,-1.9465,.6595;-5.123,-1.9716,-.7857;-5.231,-1.5689,2.8971;-3.5356,-1.1907,3.1803;-4.0057,-2.8196,2.6977;-3.1768,-2.9652,-1.0471;-1.7462,-.4221,2.0957;-4.4,2.0413,-1.6918;-5.206,2.3116,-.1497;-.8768,-3.3461,-1.7719;.5375,-.838,1.4072;-1.6972,1.246,-1.0488;-4.1832,4.0933,.9781;-2.1616,5.269,1.7758;.081,4.4495,1.1692;2.9898,2.6321,-1.0013;.3342,1.6652,2.2281;4.9237,2.2685,.4883;2.2629,1.3224,3.7041;4.5702,1.6102,2.8517; 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 3036 GEPOL Volume 3265.1659 GEPOL Surface-area 1715.8968 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -3928.09890850 3605.58787786 -7533.68678636 -12609.50972621 5075.82293985 -0.02880029 -7846.90117539 3918.80226689 2.00237232 121.999953626278 121.999953626278 243.999907252557 -198.380490031470 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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155.8692 156.3876 156.7039 157.1288 157.3234 157.5522 157.7076 158.0699 158.6017 158.7240 159.1966 159.5287 159.9675 160.0866 160.2434 160.4732 160.9025 161.4925 161.5116 162.6173 162.9040 164.4423 164.5797 164.7421 165.5416 165.9405 166.8191 168.0887 168.7147 170.8676 171.1080 171.9462 172.2397 172.7536 172.9909 174.6582 175.8143 176.4155 177.5200 178.0739 180.8803 183.0708 185.2164 185.6345 186.1152 187.7794 188.5306 188.5917 188.6570 188.7924 188.8129 189.3595 190.2003 190.8122 191.2962 191.8731 192.1347 193.3343 193.8413 195.3124 195.6773 196.0046 199.1898 199.6869 200.8355 201.8123 202.4071 204.4706 204.6675 206.2834 206.8615 207.1772 207.9426 209.8062 228.5901 230.4358 231.9443 232.6542 239.9317 242.4533 244.3752 246.9571 248.3409 249.2610 620.2942 620.6582 621.7505 623.5945 628.2630 631.5969 632.0071 633.4937 633.9370 634.5231 635.1443 635.5482 636.2660 636.4824 637.3014 637.7377 639.0167 640.3735 642.6012 648.5024 651.5101 657.2560 657.5823 658.3377 1209.0863 1211.4066 1216.5254 1557.8221 1564.6998 -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 -0.046741 -0.160402 -0.163738 -0.386996 -0.286691 -0.341962 0.412569 -0.089521 -0.081932 -0.373590 -0.337843 -0.162418 -0.227338 0.078751 -0.184643 -0.218499 0.225600 0.015689 -0.296089 -0.180274 0.281407 -0.143547 -0.194039 0.442205 0.351120 -0.289925 -0.237599 -0.109311 -0.152265 -0.194909 0.110908 0.110158 0.110063 0.104985 0.097357 0.104990 0.101880 0.109435 0.147213 0.146350 0.110500 0.098192 0.147021 0.178013 0.125674 0.144099 0.161857 0.156689 0.143796 0.162700 0.159721 0.161300 0.160030 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 35.0467 9.1604 9.1637 8.3870 8.2867 8.3420 5.5874 6.0895 6.0819 6.3736 6.3378 6.1624 6.2273 5.9212 6.1846 6.2185 5.7744 5.9843 6.2961 6.1803 5.7186 6.1435 6.1940 5.5578 5.6489 6.2899 6.2376 6.1093 6.1523 6.1949 0.8891 0.8898 0.8899 0.8950 0.9026 0.8950 0.8981 0.8906 0.8528 0.8536 0.8895 0.9018 0.8530 0.8220 0.8743 0.8559 0.8381 0.8433 0.8562 0.8373 0.8403 0.8387 0.8400 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 -0.0467 -0.1604 -0.1637 -0.3870 -0.2867 -0.3420 0.4126 -0.0895 -0.0819 -0.3736 -0.3378 -0.1624 -0.2273 0.0788 -0.1846 -0.2185 0.2256 0.0157 -0.2961 -0.1803 0.2814 -0.1435 -0.1940 0.4422 0.3511 -0.2899 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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 1.1254 1.0927 1.0835 0.9396 0.9697 0.8393 1.1775 0.9345 0.8903 0.9238 0.8730 0.8943 0.9218 0.9820 0.9892 1.3496 1.3336 1.0016 0.9925 0.9934 0.9859 0.9826 0.9936 1.4672 0.9721 1.4767 0.9939 0.9078 0.9707 1.0266 1.4281 0.9887 1.3732 0.9603 1.3542 1.3772 1.4169 0.9849 1.4221 0.9918 1.3470 1.4286 0.9798 0.9769 1.3536 1.2884 1.4250 1.0018 1.4230 0.9860 1.3978 0.9838 1.4186 0.9798 0.9854 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 -0.033167542 -3928.132076039888 -78.52435 76.89952 -1.62483 30.58930 -30.01894 0.57035 43.16379 -41.64223 1.52156 2.29794 5.84091