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:3.7295,-.4608,-.345;.9566,1.4778,.2189;-.1974,-.7094,2.1365;2.6037,.5657,2.7447;-1.4919,-2.2935,-1.3289;-1.7527,-3.7248,.3676;-2.5421,2.7453,-.2351;-3.4915,-1.5411,-3.8537;1.5033,-3.0402,-1.2537;1.2122,-1.766,-.5279;.433,-3.017,-.1796;2.1066,-1.1599,.5133;2.7215,-3.866,-.913;1.1468,-3.1014,-2.719;-1.031,-3.0732,-.3423;1.4341,-.0359,1.3233;-2.8917,-2.0317,-1.3595;-3.2183,-.8519,-.4775;-3.2107,-1.7573,-2.7615;-2.7166,.402,-.8101;-3.9599,-1.0361,.6791;-2.9989,1.4856,.0073;-4.2124,.0541,1.5017;-3.7453,1.3129,1.1681;-2.2704,3.1739,-1.5062;-3.112,2.9052,-2.5795;-1.1388,3.9591,-1.6768;-2.7914,3.4043,-3.8334;-.8357,4.4599,-2.9352;-1.6525,4.1764,-4.0203;.6767,-1.0409,-1.1315;.7344,-3.5185,.7335;2.4449,-1.9192,1.2235;3.5872,-3.534,-1.4867;2.9838,-3.8308,.1443;2.5407,-4.9123,-1.1656;2.0172,-2.8207,-3.3145;.8639,-4.1155,-3.0065;.3366,-2.4318,-2.9975;-3.4711,-2.9095,-1.0586;-2.1185,.5268,-1.7049;-4.3405,-2.0161,.9361;-4.79,-.076,2.4073;-3.954,2.1646,1.8034;-4.0101,2.3148,-2.4481;-.512,4.1984,-.8266;-3.445,3.1893,-4.6689;.048,5.0714,-3.0638;-1.4098,4.5609,-5.0021; 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 6034.8403185475 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 6.721e-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 0.417 sec Total time needed 0.856 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:3.7295,-.4608,-.345;.9566,1.4778,.2189;-.1974,-.7094,2.1365;2.6037,.5657,2.7447;-1.4919,-2.2935,-1.3289;-1.7527,-3.7248,.3676;-2.5421,2.7453,-.2351;-3.4915,-1.5411,-3.8537;1.5033,-3.0402,-1.2537;1.2122,-1.766,-.5279;.433,-3.017,-.1796;2.1066,-1.1599,.5134;2.7215,-3.866,-.913;1.1468,-3.1014,-2.719;-1.031,-3.0732,-.3423;1.4341,-.0359,1.3233;-2.8917,-2.0317,-1.3595;-3.2183,-.8519,-.4775;-3.2107,-1.7573,-2.7615;-2.7166,.402,-.8101;-3.9599,-1.0361,.6791;-2.9989,1.4856,.0073;-4.2124,.0541,1.5017;-3.7453,1.3129,1.1681;-2.2704,3.1739,-1.5062;-3.112,2.9052,-2.5795;-1.1388,3.9591,-1.6768;-2.7914,3.4043,-3.8334;-.8357,4.4599,-2.9352;-1.6525,4.1764,-4.0203;.6767,-1.0409,-1.1315;.7344,-3.5185,.7335;2.4449,-1.9192,1.2235;3.5872,-3.534,-1.4867;2.9838,-3.8308,.1443;2.5407,-4.9123,-1.1656;2.0172,-2.8207,-3.3145;.8639,-4.1155,-3.0065;.3366,-2.4318,-2.9975;-3.4711,-2.9095,-1.0586;-2.1185,.5268,-1.7049;-4.3405,-2.0161,.9361;-4.79,-.076,2.4073;-3.954,2.1646,1.8034;-4.0101,2.3148,-2.4481;-.512,4.1984,-.8266;-3.445,3.1893,-4.6689;.048,5.0714,-3.0638;-1.4098,4.5609,-5.0021; 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:3.7295,-.4608,-.345;.9566,1.4778,.2189;-.1974,-.7094,2.1365;2.6037,.5657,2.7447;-1.4919,-2.2935,-1.3289;-1.7527,-3.7248,.3676;-2.5421,2.7453,-.2351;-3.4915,-1.5411,-3.8537;1.5033,-3.0402,-1.2537;1.2122,-1.766,-.5279;.433,-3.017,-.1796;2.1066,-1.1599,.5133;2.7215,-3.866,-.913;1.1468,-3.1014,-2.719;-1.031,-3.0732,-.3423;1.4341,-.0359,1.3233;-2.8917,-2.0317,-1.3595;-3.2183,-.8519,-.4775;-3.2107,-1.7573,-2.7615;-2.7166,.402,-.8101;-3.9599,-1.0361,.6791;-2.9989,1.4856,.0073;-4.2124,.0541,1.5017;-3.7453,1.3129,1.1681;-2.2704,3.1739,-1.5062;-3.112,2.9052,-2.5795;-1.1388,3.9591,-1.6768;-2.7914,3.4043,-3.8334;-.8357,4.4599,-2.9352;-1.6525,4.1764,-4.0203;.6767,-1.0409,-1.1315;.7344,-3.5185,.7335;2.4449,-1.9192,1.2235;3.5872,-3.534,-1.4867;2.9838,-3.8308,.1443;2.5407,-4.9123,-1.1656;2.0172,-2.8207,-3.3145;.8639,-4.1155,-3.0065;.3366,-2.4318,-2.9975;-3.4711,-2.9095,-1.0586;-2.1185,.5268,-1.7049;-4.3405,-2.0161,.9361;-4.79,-.076,2.4073;-3.954,2.1646,1.8034;-4.0101,2.3148,-2.4481;-.512,4.1984,-.8266;-3.445,3.1893,-4.6689;.048,5.0714,-3.0638;-1.4098,4.5609,-5.0021; 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 2477 GEPOL Volume 4243.7228 GEPOL Surface-area 1768.5609 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -11427.14170766 6034.84031855 -17461.98202621 -27900.50973018 10438.52770397 -0.02922878 -22834.78705879 11407.64535113 2.00170906 160.999943408000 160.999943408000 321.999886816000 -389.804575561487 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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148.9622 149.2580 149.7909 150.1009 150.3137 150.5571 150.9061 151.0203 151.4884 151.9664 152.3181 152.4381 152.5793 152.9646 153.8954 154.2778 154.6060 154.9163 155.3932 155.6782 155.7291 156.0695 156.4795 156.9917 157.1171 157.3460 157.6253 157.7243 158.0662 158.9092 159.0255 159.6192 160.0243 160.1179 160.2560 160.7669 160.9546 161.4201 161.9217 162.2472 162.7680 163.1170 164.3897 166.1852 167.2192 168.4844 169.3377 169.8179 171.8719 172.5103 172.7025 173.0540 174.4695 175.8947 177.2165 178.0172 178.8374 181.1645 181.8093 185.6197 186.6905 187.4793 187.5979 188.2882 189.5086 192.2988 193.3697 193.9682 195.0756 196.1023 199.0244 202.7233 205.6415 207.0588 207.3619 210.6153 212.2494 213.5297 215.7200 606.0858 618.3499 621.1858 625.0990 627.9506 630.7848 631.8655 632.2510 632.5006 634.1618 634.6784 635.2021 636.7206 636.8915 637.7559 640.6396 642.9915 643.5777 647.6790 650.9142 657.2466 658.1099 877.7417 1199.8606 1213.3643 1216.2207 -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 -0.082555 -0.027639 -0.014429 -0.007913 -0.271170 -0.424272 -0.314275 -0.087245 0.103119 -0.109906 -0.109970 -0.161717 -0.266683 -0.259249 0.357414 0.081409 0.402355 0.038004 -0.234785 -0.248520 -0.199502 0.296460 -0.105875 -0.247863 0.312190 -0.216125 -0.272258 -0.130575 -0.116821 -0.189141 0.122604 0.115099 0.166030 0.099478 0.090523 0.108902 0.096699 0.104104 0.091949 0.138433 0.141205 0.143780 0.157783 0.146058 0.155249 0.154419 0.160122 0.157559 0.157542 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 35.0826 35.0276 35.0144 35.0079 8.2712 8.4243 8.3143 7.0872 5.8969 6.1099 6.1100 6.1617 6.2667 6.2592 5.6426 5.9186 5.5976 5.9620 6.2348 6.2485 6.1995 5.7035 6.1059 6.2479 5.6878 6.2161 6.2723 6.1306 6.1168 6.1891 0.8774 0.8849 0.8340 0.9005 0.9095 0.8911 0.9033 0.8959 0.9081 0.8616 0.8588 0.8562 0.8422 0.8539 0.8448 0.8456 0.8399 0.8424 0.8425 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 -0.0826 -0.0276 -0.0144 -0.0079 -0.2712 -0.4243 -0.3143 -0.0872 0.1031 -0.1099 -0.1100 -0.1617 -0.2667 -0.2592 0.3574 0.0814 0.4024 0.0380 -0.2348 -0.2485 -0.1995 0.2965 -0.1059 -0.2479 0.3122 -0.2161 -0.2723 -0.1306 -0.1168 -0.1891 0.1226 0.1151 0.1660 0.0995 0.0905 0.1089 0.0967 0.1041 0.0919 0.1384 0.1412 0.1438 0.1578 0.1461 0.1552 0.1544 0.1601 0.1576 0.1575 1.1818 1.2250 1.2315 1.2274 2.1169 2.0781 2.0820 3.1036 3.8753 3.7202 3.8617 4.0697 3.9059 3.9025 4.2022 4.2969 3.7528 3.5994 4.0680 3.9389 3.9482 3.6943 3.8899 4.0262 3.6658 3.9241 3.9897 3.8774 3.9092 3.9238 1.0323 1.0236 0.9927 1.0053 1.0043 1.0025 1.0024 1.0005 1.0137 1.0188 1.0122 1.0086 0.9889 1.0062 0.9985 1.0048 0.9895 0.9905 0.9906 1.1818 1.2250 1.2315 1.2274 2.1169 2.0781 2.0820 3.1036 3.8753 3.7202 3.8617 4.0697 3.9059 3.9025 4.2022 4.2969 3.7528 3.5994 4.0680 3.9389 3.9482 3.6943 3.8899 4.0262 3.6658 3.9241 3.9897 3.8774 3.9092 3.9238 1.0323 1.0236 0.9927 1.0053 1.0043 1.0025 1.0024 1.0005 1.0137 1.0188 1.0122 1.0086 0.9889 1.0062 0.9985 1.0048 0.9895 0.9905 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 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