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:3.414,-2.1913,-1.362;3.3608,.8758,.2394;1.5501,-.3651,2.4825;4.3547,-1.6118,1.8764;-2.5179,-.9579,.9031;-1.4158,.619,-.2364;-5.615,2.8749,-2.3707;-5.2599,-1.1635,2.7444;-.0651,-2.0808,-1.331;.8835,-1.2167,-.5609;-.4518,-1.5582,.0438;2.1402,-1.7466,.0639;.1348,-3.5733,-1.4251;-.6805,-1.4874,-2.5734;-1.4665,-.5021,.2019;2.8076,-.7839,1.0598;-3.626,-.074,1.0207;-4.332,.1366,-.2988;-4.5256,-.7044,1.9873;-4.6421,1.4294,-.6908;-4.6451,-.9503,-1.1057;-5.253,1.6376,-1.9205;-5.2665,-.726,-2.3244;-5.5649,.5621,-2.7413;-4.9207,4.0008,-1.998;-3.5331,4.0347,-1.9298;-5.6719,5.141,-1.7523;-2.9036,5.2257,-1.5962;-5.0272,6.3279,-1.4344;-3.6429,6.3745,-1.3474;.967,-.2079,-.9522;-.4703,-2.3214,.8141;1.9498,-2.6842,.5933;.7932,-3.8228,-2.2574;.5517,-4.0108,-.5183;-.8244,-4.0597,-1.6072;-1.6748,-1.9013,-2.7481;-.7663,-.4035,-2.5344;-.0617,-1.7338,-3.4373;-3.3178,.8873,1.4448;-4.396,2.2587,-.0396;-4.4078,-1.96,-.7956;-5.5141,-1.5619,-2.9645;-6.04,.7343,-3.6986;-2.9415,3.1494,-2.1275;-6.7518,5.1,-1.8157;-1.8236,5.252,-1.5364;-5.6149,7.2167,-1.2466;-3.1431,7.2987,-1.0902; 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 5536.9999317941 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 6.699e-06 Time for diagonalization 0.481 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.328 sec Total time needed 0.820 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:3.414,-2.1913,-1.362;3.3608,.8758,.2394;1.5501,-.3651,2.4825;4.3547,-1.6118,1.8764;-2.5179,-.9579,.9031;-1.4158,.619,-.2364;-5.615,2.8749,-2.3707;-5.2599,-1.1635,2.7444;-.0651,-2.0808,-1.331;.8835,-1.2167,-.5609;-.4518,-1.5582,.0438;2.1402,-1.7466,.0639;.1348,-3.5733,-1.4251;-.6805,-1.4874,-2.5734;-1.4665,-.5021,.2019;2.8076,-.7839,1.0598;-3.626,-.074,1.0207;-4.332,.1366,-.2988;-4.5256,-.7044,1.9873;-4.6421,1.4294,-.6908;-4.6451,-.9503,-1.1057;-5.253,1.6376,-1.9205;-5.2665,-.726,-2.3244;-5.5649,.5621,-2.7413;-4.9207,4.0008,-1.998;-3.5331,4.0347,-1.9298;-5.6719,5.141,-1.7523;-2.9036,5.2257,-1.5962;-5.0272,6.3279,-1.4344;-3.6429,6.3745,-1.3474;.967,-.2079,-.9522;-.4703,-2.3214,.8141;1.9498,-2.6842,.5933;.7932,-3.8228,-2.2574;.5517,-4.0108,-.5183;-.8244,-4.0597,-1.6072;-1.6748,-1.9013,-2.7481;-.7663,-.4035,-2.5344;-.0617,-1.7338,-3.4373;-3.3178,.8873,1.4448;-4.396,2.2587,-.0396;-4.4078,-1.96,-.7956;-5.5141,-1.5619,-2.9645;-6.04,.7343,-3.6986;-2.9415,3.1494,-2.1275;-6.7518,5.1,-1.8157;-1.8236,5.252,-1.5364;-5.6149,7.2167,-1.2466;-3.1431,7.2987,-1.0902; 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" 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:3.414,-2.1913,-1.362;3.3608,.8758,.2394;1.5501,-.3651,2.4825;4.3547,-1.6118,1.8764;-2.5179,-.9579,.9031;-1.4158,.619,-.2364;-5.615,2.8749,-2.3707;-5.2599,-1.1635,2.7444;-.0651,-2.0808,-1.331;.8835,-1.2167,-.5609;-.4518,-1.5582,.0438;2.1402,-1.7466,.0639;.1348,-3.5733,-1.4251;-.6805,-1.4874,-2.5734;-1.4665,-.5021,.2019;2.8076,-.7839,1.0598;-3.626,-.074,1.0207;-4.332,.1366,-.2988;-4.5256,-.7044,1.9873;-4.6421,1.4294,-.6908;-4.6451,-.9503,-1.1057;-5.253,1.6376,-1.9205;-5.2665,-.726,-2.3244;-5.5649,.5621,-2.7413;-4.9207,4.0008,-1.998;-3.5331,4.0347,-1.9298;-5.6719,5.141,-1.7523;-2.9036,5.2257,-1.5962;-5.0272,6.3279,-1.4344;-3.6429,6.3745,-1.3474;.967,-.2079,-.9522;-.4703,-2.3214,.8141;1.9498,-2.6842,.5933;.7932,-3.8228,-2.2574;.5517,-4.0108,-.5183;-.8244,-4.0597,-1.6072;-1.6748,-1.9013,-2.7481;-.7663,-.4035,-2.5344;-.0617,-1.7338,-3.4373;-3.3178,.8873,1.4448;-4.396,2.2587,-.0396;-4.4078,-1.96,-.7956;-5.5141,-1.5619,-2.9645;-6.04,.7343,-3.6986;-2.9415,3.1494,-2.1275;-6.7518,5.1,-1.8157;-1.8236,5.252,-1.5364;-5.6149,7.2167,-1.2466;-3.1431,7.2987,-1.0902; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.5200 1.8900 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 2644 GEPOL Volume 4338.8892 GEPOL Surface-area 1981.9294 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12922961 5536.99993179 -16964.12916140 -26904.41919954 9940.29003814 -0.03650515 -22834.78608962 11407.65686001 2.00170696 161.000028857196 161.000028857196 322.000057714392 -389.800907656083 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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149.0870 149.5108 149.8573 150.1848 150.2325 150.4237 150.7916 151.0442 151.2739 151.7081 152.2513 152.3113 152.4099 152.9221 153.3725 154.1186 154.5012 154.8496 154.9731 155.7883 155.8664 155.9894 156.0619 156.6325 156.9933 157.2777 157.3735 157.9325 158.1650 159.1309 159.2668 159.6987 159.8546 160.2401 160.3421 160.6882 160.9674 161.8556 162.1495 162.2956 162.5815 163.1766 164.4055 165.4345 166.8985 167.8152 169.2032 170.2036 171.5054 172.1683 172.6588 172.8302 174.4666 175.3468 177.6251 177.8814 178.9587 180.8331 182.5572 185.3878 186.3968 187.0405 187.4435 189.0242 189.2776 192.0571 192.3126 193.2173 194.7984 196.5596 199.0135 202.3132 204.8992 206.5443 207.0818 209.7912 211.2629 211.7283 212.8452 605.2983 617.9643 621.0804 625.6519 627.5430 630.5468 631.5159 631.8795 632.5107 634.1030 634.2453 635.1508 636.7204 636.7986 637.7414 639.8441 642.3945 643.3014 648.3641 651.1144 657.3194 658.0538 876.0980 1200.8307 1212.8555 1214.7956 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 -0.084226 -0.013512 -0.012814 -0.002219 -0.272702 -0.449695 -0.333993 -0.100246 0.102893 -0.085921 -0.147410 -0.155212 -0.264573 -0.264425 0.394779 0.036482 0.417544 0.027053 -0.218554 -0.220817 -0.261869 0.317720 -0.110435 -0.239167 0.313567 -0.217141 -0.261630 -0.138902 -0.117597 -0.193855 0.114705 0.121474 0.168479 0.098840 0.093958 0.109454 0.101506 0.095969 0.104172 0.143606 0.148772 0.149612 0.162701 0.150895 0.159408 0.147986 0.162591 0.161406 0.161348 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 35.0842 35.0135 35.0128 35.0022 8.2727 8.4497 8.3340 7.1002 5.8971 6.0859 6.1474 6.1552 6.2646 6.2644 5.6052 5.9635 5.5825 5.9729 6.2186 6.2208 6.2619 5.6823 6.1104 6.2392 5.6864 6.2171 6.2616 6.1389 6.1176 6.1939 0.8853 0.8785 0.8315 0.9012 0.9060 0.8905 0.8985 0.9040 0.8958 0.8564 0.8512 0.8504 0.8373 0.8491 0.8406 0.8520 0.8374 0.8386 0.8387 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 -0.0842 -0.0135 -0.0128 -0.0022 -0.2727 -0.4497 -0.3340 -0.1002 0.1029 -0.0859 -0.1474 -0.1552 -0.2646 -0.2644 0.3948 0.0365 0.4175 0.0271 -0.2186 -0.2208 -0.2619 0.3177 -0.1104 -0.2392 0.3136 -0.2171 -0.2616 -0.1389 -0.1176 -0.1939 0.1147 0.1215 0.1685 0.0988 0.0940 0.1095 0.1015 0.0960 0.1042 0.1436 0.1488 0.1496 0.1627 0.1509 0.1594 0.1480 0.1626 0.1614 0.1613 1.1802 1.2222 1.2254 1.2301 2.1316 2.0549 2.0808 3.1105 3.8658 3.7454 3.8589 4.0586 3.8960 3.8996 4.1606 4.3597 3.7089 3.5816 4.0817 3.9584 3.9608 3.6940 3.8897 4.0068 3.6554 3.9172 4.0147 3.8795 3.8706 3.9083 1.0466 1.0239 0.9934 1.0052 1.0032 1.0031 1.0018 1.0138 1.0040 1.0172 1.0040 1.0114 0.9876 1.0049 0.9990 1.0079 0.9890 0.9879 0.9894 1.1802 1.2222 1.2254 1.2301 2.1316 2.0549 2.0808 3.1105 3.8658 3.7454 3.8589 4.0586 3.8960 3.8996 4.1606 4.3597 3.7089 3.5816 4.0817 3.9584 3.9608 3.6940 3.8897 4.0068 3.6554 3.9172 4.0147 3.8795 3.8706 3.9083 1.0466 1.0239 0.9934 1.0052 1.0032 1.0031 1.0018 1.0138 1.0040 1.0172 1.0040 1.0114 0.9876 1.0049 0.9990 1.0079 0.9890 0.9879 0.9894 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 1.0468 1.0940 1.0869 1.1215 1.1586 0.8596 1.9063 0.9718 0.9214 3.0554 0.9598 0.8586 0.9452 0.9426 0.9443 0.8910 0.9647 0.9994 1.0160 0.9840 0.9946 0.9945 0.9868 0.9865 0.9944 0.9855 0.9864 0.8758 0.9363 0.9835 1.3735 1.3255 1.3610 0.9619 1.4298 0.9999 1.3727 1.4315 0.9831 0.9836 1.3470 1.3797 1.4177 0.9683 1.4291 0.9862 1.4123 0.9765 1.4028 0.9786 0.9827 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 -0.030059223 -11427.159288831124 -158.14401 158.54134 0.39733 37.45097 -37.91981 -0.46884 -55.08297 53.89629 -1.18668 1.33638 3.39680