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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6239,-2.6822,1.6084;2.873,-2.5023,-1.7693;1.6789,.3664,-1.3115;4.647,-.2077,-.5273;-2.1006,-.0212,.2946;-1.6352,-2.1114,-.3734;-5.6784,3.8103,1.5246;-2.6956,1.4361,-2.6489;.2327,-2.007,2.1873;1.0063,-1.9008,.9127;-.1694,-.9811,1.141;2.4007,-1.3506,.8416;.7727,-1.4291,3.4735;-.5843,-3.2561,2.4037;-1.3529,-1.1393,.2762;2.8712,-.9823,-.576;-3.267,.0237,-.5234;-4.4067,.6132,.2651;-2.9434,.8196,-1.712;-4.4827,1.9823,.4946;-5.3616,-.247,.7907;-5.5455,2.4867,1.2321;-6.4045,.2694,1.545;-6.507,1.6332,1.7597;-5.3109,4.7777,.6279;-4.7282,5.9231,1.1513;-5.5649,4.6689,-.7342;-4.397,6.9695,.3028;-5.2152,5.7185,-1.5719;-4.6321,6.8705,-1.0615;.8123,-2.7149,.2215;.0484,.0428,1.4229;2.503,-.4547,1.4594;1.4177,-2.1474,3.9808;1.3386,-.5085,3.3314;-.053,-1.1954,4.1477;.0181,-3.9953,2.9347;-1.4618,-3.0435,3.0168;-.9213,-3.7171,1.4779;-3.5421,-.9762,-.8687;-3.7256,2.6485,.097;-5.2934,-1.3121,.6087;-7.1538,-.3941,1.956;-7.3295,2.0404,2.3343;-4.5437,5.9955,2.2159;-6.0335,3.7838,-1.1461;-3.947,7.8638,.7141;-5.41,5.6332,-2.6333;-4.3671,7.6857,-1.7216; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5469.1217081871 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 7.266e-06 Time for diagonalization 0.431 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.344 sec Total time needed 0.782 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6239,-2.6822,1.6084;2.873,-2.5023,-1.7693;1.6789,.3664,-1.3115;4.647,-.2077,-.5273;-2.1006,-.0212,.2946;-1.6352,-2.1114,-.3734;-5.6784,3.8103,1.5246;-2.6956,1.4361,-2.6489;.2327,-2.007,2.1873;1.0063,-1.9008,.9127;-.1694,-.9811,1.141;2.4007,-1.3506,.8416;.7727,-1.4291,3.4735;-.5843,-3.2561,2.4037;-1.3529,-1.1393,.2762;2.8712,-.9823,-.576;-3.267,.0237,-.5234;-4.4067,.6132,.2651;-2.9434,.8196,-1.712;-4.4827,1.9823,.4946;-5.3616,-.247,.7907;-5.5455,2.4867,1.2321;-6.4045,.2694,1.545;-6.507,1.6332,1.7597;-5.3109,4.7777,.6279;-4.7282,5.9231,1.1513;-5.5649,4.6689,-.7342;-4.397,6.9695,.3028;-5.2152,5.7185,-1.5719;-4.6321,6.8705,-1.0615;.8123,-2.7149,.2215;.0484,.0428,1.4229;2.503,-.4547,1.4594;1.4177,-2.1474,3.9808;1.3386,-.5085,3.3314;-.053,-1.1954,4.1477;.0181,-3.9953,2.9347;-1.4618,-3.0435,3.0168;-.9213,-3.7171,1.4779;-3.5421,-.9762,-.8687;-3.7256,2.6485,.097;-5.2934,-1.3121,.6087;-7.1538,-.3941,1.956;-7.3295,2.0404,2.3343;-4.5437,5.9955,2.2159;-6.0335,3.7838,-1.1461;-3.947,7.8638,.7141;-5.41,5.6332,-2.6333;-4.3671,7.6857,-1.7216; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.6239,-2.6822,1.6084;2.873,-2.5023,-1.7693;1.6789,.3664,-1.3115;4.647,-.2077,-.5273;-2.1006,-.0212,.2946;-1.6352,-2.1114,-.3734;-5.6784,3.8103,1.5246;-2.6956,1.4361,-2.6489;.2327,-2.007,2.1873;1.0063,-1.9008,.9127;-.1694,-.9811,1.141;2.4007,-1.3506,.8416;.7727,-1.4291,3.4735;-.5843,-3.2561,2.4037;-1.3529,-1.1393,.2762;2.8712,-.9823,-.576;-3.267,.0237,-.5234;-4.4067,.6132,.2651;-2.9434,.8196,-1.712;-4.4827,1.9823,.4946;-5.3616,-.247,.7907;-5.5455,2.4867,1.2321;-6.4045,.2694,1.545;-6.507,1.6332,1.7597;-5.3109,4.7777,.6279;-4.7282,5.9231,1.1513;-5.5649,4.6689,-.7342;-4.397,6.9695,.3028;-5.2152,5.7185,-1.5719;-4.6321,6.8705,-1.0615;.8123,-2.7149,.2215;.0484,.0428,1.4229;2.503,-.4547,1.4594;1.4177,-2.1474,3.9808;1.3386,-.5085,3.3314;-.053,-1.1954,4.1477;.0181,-3.9953,2.9347;-1.4618,-3.0435,3.0168;-.9213,-3.7171,1.4779;-3.5421,-.9762,-.8687;-3.7256,2.6485,.097;-5.2934,-1.3121,.6087;-7.1538,-.3941,1.956;-7.3295,2.0404,2.3343;-4.5437,5.9955,2.2159;-6.0335,3.7838,-1.1461;-3.947,7.8638,.7141;-5.41,5.6332,-2.6333;-4.3671,7.6857,-1.7216; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 2653 GEPOL Volume 4372.7829 GEPOL Surface-area 1974.5196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14568382 5469.12170819 -16896.26739201 -26769.55514767 9873.28775566 -0.03009306 -22834.79880565 11407.65312183 2.00170873 161.000161410051 161.000161410051 322.000322820101 -389.797566832289 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 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1172 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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148.9438 149.1710 149.8232 149.8861 150.1270 150.3456 150.4251 150.7781 151.0860 151.8302 151.9846 152.1890 152.4241 152.8256 153.6398 153.9659 154.3531 154.7964 155.1811 155.6226 155.7287 155.8749 156.2818 156.9186 157.0543 157.1443 157.2226 157.6854 157.9503 158.7572 158.9373 159.4405 159.5551 159.8184 160.2804 160.3813 160.7329 161.5571 161.8513 162.1506 162.1743 163.2567 164.2242 165.8827 167.0184 168.2594 169.6093 170.0817 171.5003 172.1833 172.7649 172.8423 174.2427 175.8290 177.5982 177.9825 179.1858 180.7604 182.7461 184.7715 185.2503 186.6454 187.3632 188.5375 189.3866 192.2380 192.6050 194.5370 195.3354 196.2208 198.5500 202.2242 204.5663 206.5311 206.7658 209.8715 211.4703 212.1213 212.8892 605.1160 617.9440 619.1207 625.5299 627.1532 630.8263 631.7573 631.9207 632.2672 634.1378 634.5793 635.1447 636.5211 636.7389 637.7496 639.7624 641.6882 642.6677 647.7919 650.7824 657.2277 657.9988 877.7709 1199.6328 1213.3425 1215.0541 -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 Br Br Br Br O O O N 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 -0.080868 -0.011469 -0.014141 -0.002038 -0.273186 -0.433192 -0.324560 -0.086604 0.097109 -0.098448 -0.168564 -0.148971 -0.260805 -0.262356 0.409866 0.040530 0.421620 0.011420 -0.234147 -0.201923 -0.185572 0.254379 -0.115487 -0.231931 0.295572 -0.253790 -0.200898 -0.117119 -0.138542 -0.187804 0.117896 0.118873 0.166951 0.099193 0.091808 0.108344 0.099105 0.103802 0.094886 0.125372 0.144625 0.147294 0.159749 0.148525 0.146011 0.155322 0.156955 0.159332 0.157878 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 Br Br Br Br O O O N 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 35.0809 35.0115 35.0141 35.0020 8.2732 8.4332 8.3246 7.0866 5.9029 6.0984 6.1686 6.1490 6.2608 6.2624 5.5901 5.9595 5.5784 5.9886 6.2341 6.2019 6.1856 5.7456 6.1155 6.2319 5.7044 6.2538 6.2009 6.1171 6.1385 6.1878 0.8821 0.8811 0.8330 0.9008 0.9082 0.8917 0.9009 0.8962 0.9051 0.8746 0.8554 0.8527 0.8403 0.8515 0.8540 0.8447 0.8430 0.8407 0.8421 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0809 -0.0115 -0.0141 -0.0020 -0.2732 -0.4332 -0.3246 -0.0866 0.0971 -0.0984 -0.1686 -0.1490 -0.2608 -0.2624 0.4099 0.0405 0.4216 0.0114 -0.2341 -0.2019 -0.1856 0.2544 -0.1155 -0.2319 0.2956 -0.2538 -0.2009 -0.1171 -0.1385 -0.1878 0.1179 0.1189 0.1670 0.0992 0.0918 0.1083 0.0991 0.1038 0.0949 0.1254 0.1446 0.1473 0.1597 0.1485 0.1460 0.1553 0.1570 0.1593 0.1579 1.1838 1.2233 1.2271 1.2307 2.1395 2.0810 2.0864 3.1079 3.8631 3.7392 3.8932 4.0623 3.9030 3.9030 4.1623 4.3453 3.6949 3.7235 4.0724 3.9840 3.9324 3.7740 3.8980 4.0148 3.6825 4.0112 3.9110 3.8823 3.8890 3.9099 1.0452 1.0230 0.9943 1.0059 1.0039 1.0027 1.0023 0.9997 1.0177 1.0369 1.0102 1.0008 0.9893 1.0055 1.0083 0.9975 0.9893 0.9901 0.9906 1.1838 1.2233 1.2271 1.2307 2.1395 2.0810 2.0864 3.1079 3.8631 3.7392 3.8932 4.0623 3.9030 3.9030 4.1623 4.3453 3.6949 3.7235 4.0724 3.9840 3.9324 3.7740 3.8980 4.0148 3.6825 4.0112 3.9110 3.8823 3.8890 3.9099 1.0452 1.0230 0.9943 1.0059 1.0039 1.0027 1.0023 0.9997 1.0177 1.0369 1.0102 1.0008 0.9893 1.0055 1.0083 0.9975 0.9893 0.9901 0.9906 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 0.0000 0.0000 0.0000 0.0000 1.0492 1.0936 1.0817 1.1191 1.1560 0.8428 1.9270 0.9680 0.9335 3.0494 0.9532 0.8716 0.9501 0.9494 0.9289 0.8939 0.9669 1.0134 1.0150 0.9787 0.9957 0.9934 0.9862 0.9869 0.9871 0.9918 0.9841 0.9342 0.9110 0.9723 1.3644 1.3639 1.4055 0.9440 1.4197 0.9869 1.3784 1.4400 0.9798 0.9810 1.3823 1.3471 1.4332 0.9836 1.4188 0.9707 1.4046 0.9786 1.4141 0.9759 0.9818 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.028537134 -11427.174220954908 -163.20692 162.08470 -1.12221 61.41430 -61.48268 -0.06838 40.92372 -38.60927 2.31444 2.57307 6.54023