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:2.2736,-4.0657,-.4479;4.0076,-2.0325,-.1362;2.8961,-1.944,-1.9687;-3.6239,1.0013,.0866;1.9905,-1.337,-.0292;.3957,3.4623,1.7846;-3.7104,-1.374,-.1817;-4.1511,-.0122,-.7284;-2.1861,-1.3967,-.1446;-4.2575,-2.4535,-1.1206;-4.3278,-1.5981,1.2007;-1.4693,-1.2025,1.0343;-1.4496,-1.5571,-1.3178;-3.8582,2.3032,-.3795;-.0831,-1.1988,1.0501;-.0628,-1.5441,-1.3293;.6108,-1.38,-.1312;-2.98,3.2629,.3737;-1.6813,2.8996,.7147;-3.447,4.5293,.711;-.8653,3.8058,1.3765;-2.6209,5.4255,1.3731;-1.3224,5.0725,1.7073;2.7952,-2.1911,-.6554;1.2783,2.8986,.9084;2.2627,2.0861,1.459;1.2563,3.1514,-.458;3.2301,1.5296,.6373;2.2235,2.573,-1.2694;3.2121,1.7614,-.7319;-3.799,.1051,-1.764;-5.2499,.034,-.7553;-5.349,-2.4493,-1.1056;-3.9519,-2.3111,-2.1574;-3.9281,-3.446,-.8097;-4.0083,-2.5509,1.6265;-5.4157,-1.6259,1.1167;-4.0827,-.8145,1.9167;-1.9825,-1.0605,1.9748;-1.9529,-1.6889,-2.2665;-3.6326,2.3749,-1.4538;-4.9128,2.5869,-.2628;.4535,-1.06,1.9802;.4554,-1.6562,-2.2712;-1.3054,1.9133,.4703;-4.462,4.8143,.4618;-2.9903,6.4086,1.6347;-.6731,5.7658,2.2269;2.2708,1.8991,2.5257;.5031,3.7945,-.895;3.9951,.8997,1.0724;2.2019,2.7696,-2.3337;3.9624,1.3164,-1.3721; 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 3545.3121520294 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 5.478e-06 Time for diagonalization 0.821 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.706 sec Total time needed 1.548 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:2.2736,-4.0657,-.4479;4.0076,-2.0325,-.1362;2.8961,-1.944,-1.9687;-3.6239,1.0013,.0866;1.9905,-1.337,-.0292;.3957,3.4623,1.7846;-3.7104,-1.374,-.1817;-4.1511,-.0122,-.7284;-2.1861,-1.3967,-.1446;-4.2575,-2.4535,-1.1206;-4.3278,-1.5981,1.2007;-1.4693,-1.2025,1.0343;-1.4496,-1.5571,-1.3178;-3.8582,2.3032,-.3795;-.0831,-1.1988,1.0501;-.0628,-1.5441,-1.3293;.6108,-1.38,-.1312;-2.98,3.2629,.3737;-1.6813,2.8996,.7147;-3.447,4.5293,.711;-.8653,3.8058,1.3765;-2.6209,5.4255,1.3731;-1.3224,5.0725,1.7073;2.7951,-2.1911,-.6554;1.2783,2.8986,.9084;2.2627,2.0861,1.459;1.2563,3.1514,-.458;3.2301,1.5296,.6373;2.2235,2.573,-1.2694;3.2121,1.7614,-.7319;-3.799,.1051,-1.764;-5.2499,.034,-.7553;-5.349,-2.4493,-1.1056;-3.9519,-2.3111,-2.1574;-3.9281,-3.446,-.8097;-4.0083,-2.5509,1.6265;-5.4157,-1.6259,1.1167;-4.0827,-.8145,1.9167;-1.9825,-1.0605,1.9748;-1.9529,-1.6889,-2.2665;-3.6326,2.3749,-1.4538;-4.9128,2.5869,-.2628;.4535,-1.06,1.9802;.4554,-1.6562,-2.2712;-1.3054,1.9133,.4703;-4.462,4.8143,.4618;-2.9903,6.4086,1.6347;-.6731,5.7658,2.2269;2.2708,1.8991,2.5257;.5031,3.7945,-.895;3.9951,.8997,1.0724;2.2019,2.7696,-2.3337;3.9624,1.3164,-1.3721; 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 "1-OCTANOL" 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:2.2736,-4.0657,-.4479;4.0076,-2.0325,-.1362;2.8961,-1.944,-1.9687;-3.6239,1.0013,.0866;1.9905,-1.337,-.0292;.3957,3.4623,1.7846;-3.7104,-1.374,-.1817;-4.1511,-.0122,-.7284;-2.1861,-1.3967,-.1446;-4.2575,-2.4535,-1.1206;-4.3278,-1.5981,1.2007;-1.4693,-1.2025,1.0343;-1.4496,-1.5571,-1.3178;-3.8582,2.3032,-.3795;-.0831,-1.1988,1.0501;-.0628,-1.5441,-1.3293;.6108,-1.38,-.1312;-2.98,3.2629,.3737;-1.6813,2.8996,.7147;-3.447,4.5293,.711;-.8653,3.8058,1.3765;-2.6209,5.4255,1.3731;-1.3224,5.0725,1.7073;2.7952,-2.1911,-.6554;1.2783,2.8986,.9084;2.2627,2.0861,1.459;1.2563,3.1514,-.458;3.2301,1.5296,.6373;2.2235,2.573,-1.2694;3.2121,1.7614,-.7319;-3.799,.1051,-1.764;-5.2499,.034,-.7553;-5.349,-2.4493,-1.1056;-3.9519,-2.3111,-2.1574;-3.9281,-3.446,-.8097;-4.0083,-2.5509,1.6265;-5.4157,-1.6259,1.1167;-4.0827,-.8145,1.9167;-1.9825,-1.0605,1.9748;-1.9529,-1.6889,-2.2665;-3.6326,2.3749,-1.4538;-4.9128,2.5869,-.2628;.4535,-1.06,1.9802;.4554,-1.6562,-2.2712;-1.3054,1.9133,.4703;-4.462,4.8143,.4618;-2.9903,6.4086,1.6347;-.6731,5.7658,2.2269;2.2708,1.8991,2.5257;.5031,3.7945,-.895;3.9951,.8997,1.0724;2.2019,2.7696,-2.3337;3.9624,1.3164,-1.3721; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2998 GEPOL Volume 3256.7225 GEPOL Surface-area 1717.8554 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 0.9s -3928.11483191 3545.31215203 -7473.42698394 -12488.36409348 5014.93710954 -0.02333428 -7846.91713947 3918.80230756 2.00237637 121.999984357456 121.999984357456 243.999968714912 -198.382794547688 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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156.2457 156.5153 156.6439 156.8958 157.0293 157.3359 157.4733 157.8019 158.2513 158.5579 158.8954 159.2868 159.7768 160.0300 160.1931 160.8538 161.1264 161.8710 162.1350 162.5383 163.3365 163.8229 164.5722 164.7208 165.8497 166.1499 167.0040 168.0155 170.0040 170.5067 170.9978 172.5659 173.0683 173.3703 174.4710 174.7762 175.4695 176.6210 177.0256 178.3864 180.8647 184.8704 185.3201 185.6179 187.3967 187.6220 188.3765 188.4101 188.5768 188.6758 189.3169 189.6419 189.7342 190.0613 191.3272 191.7205 192.1493 192.7367 194.6915 195.5834 195.7375 196.0561 197.9165 200.1463 201.3591 202.0258 203.1251 204.6847 206.2987 206.3568 206.6758 207.0369 208.1459 209.6854 228.2353 230.0056 231.9624 232.6961 239.8587 241.9395 244.8309 245.3927 247.2191 247.9476 618.7415 621.0847 622.5668 624.8476 628.8372 631.3048 632.3508 633.8790 634.2539 634.5857 634.7686 635.4928 635.9543 636.6043 636.8246 637.4249 638.9066 639.3842 643.2981 648.3974 651.0947 657.3319 657.3909 658.4308 1212.2338 1212.6293 1215.2148 1558.0047 1560.9844 -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 -0.074495 -0.153539 -0.164408 -0.357484 -0.258455 -0.328813 0.362946 -0.079808 -0.017951 -0.333015 -0.358419 -0.224568 -0.178429 0.088523 -0.157083 -0.161088 0.155268 0.011356 -0.183918 -0.221304 0.249165 -0.120948 -0.242019 0.434142 0.303882 -0.275288 -0.186778 -0.113934 -0.153762 -0.187205 0.103644 0.101718 0.102813 0.099847 0.110398 0.116273 0.101558 0.093454 0.141798 0.145260 0.090998 0.089943 0.147110 0.154165 0.133270 0.138200 0.156216 0.144647 0.142225 0.151732 0.151031 0.157153 0.153975 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 35.0745 9.1535 9.1644 8.3575 8.2585 8.3288 5.6371 6.0798 6.0180 6.3330 6.3584 6.2246 6.1784 5.9115 6.1571 6.1611 5.8447 5.9886 6.1839 6.2213 5.7508 6.1209 6.2420 5.5659 5.6961 6.2753 6.1868 6.1139 6.1538 6.1872 0.8964 0.8983 0.8972 0.9002 0.8896 0.8837 0.8984 0.9065 0.8582 0.8547 0.9090 0.9101 0.8529 0.8458 0.8667 0.8618 0.8438 0.8554 0.8578 0.8483 0.8490 0.8428 0.8460 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 -0.0745 -0.1535 -0.1644 -0.3575 -0.2585 -0.3288 0.3629 -0.0798 -0.0180 -0.3330 -0.3584 -0.2246 -0.1784 0.0885 -0.1571 -0.1611 0.1553 0.0114 -0.1839 -0.2213 0.2492 -0.1209 -0.2420 0.4341 0.3039 -0.2753 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49 27 29 27 50 28 29 28 51 29 52 -0.031293436 -3928.146125345947 -68.43312 66.31556 -2.11755 57.15206 -56.99928 0.15279 5.66890 -6.68543 -1.01653 2.35387 5.98306