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:3.4636,-1.8298,-1.4497;3.2074,.9603,.5716;1.4635,-.7046,2.5832;4.3497,-1.6619,1.8684;-2.5325,-1.0602,.8636;-1.4586,.5921,-.1913;-5.5723,2.8406,-2.3242;-5.2446,-1.3964,2.7245;-.0274,-1.9914,-1.4186;.8824,-1.1508,-.578;-.4498,-1.574,-.0184;2.1575,-1.6805,.0082;.224,-3.4682,-1.6021;-.6508,-1.3468,-2.631;-1.489,-.5505,.1899;2.7589,-.8301,1.1402;-3.6563,-.2013,1.0285;-4.3795,.0449,-.2749;-4.5283,-.8866,1.9828;-4.6453,1.3502,-.6584;-4.7435,-1.0254,-1.0829;-5.26,1.5864,-1.8813;-5.3745,-.7734,-2.291;-5.6263,.5273,-2.7004;-4.7986,3.9259,-1.9904;-3.4106,3.8714,-1.9455;-5.4698,5.1178,-1.759;-2.6996,5.0254,-1.6477;-4.7441,6.2662,-1.4771;-3.3584,6.2246,-1.4121;.933,-.1142,-.896;-.4639,-2.3879,.698;2.0214,-2.6926,.3988;.6295,-3.9517,-.7135;-.714,-3.9719,-1.8407;.9111,-3.6439,-2.4304;-.0208,-1.527,-3.5031;-1.6313,-1.7809,-2.835;-.7703,-.2698,-2.534;-3.36,.7487,1.4854;-4.3606,2.1676,-.0081;-4.5398,-2.0445,-.7789;-5.6647,-1.5968,-2.9294;-6.1068,.7213,-3.6508;-2.8799,2.9466,-2.1343;-6.551,5.1462,-1.805;-1.6193,4.982,-1.6056;-5.2698,7.1953,-1.3001;-2.7958,7.1195,-1.1826; 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 5550.1239182082 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 6.724e-06 Time for diagonalization 0.505 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.337 sec Total time needed 0.858 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:3.4636,-1.8298,-1.4497;3.2074,.9603,.5716;1.4635,-.7046,2.5832;4.3497,-1.6619,1.8684;-2.5325,-1.0602,.8636;-1.4586,.5921,-.1913;-5.5723,2.8406,-2.3242;-5.2446,-1.3964,2.7245;-.0274,-1.9914,-1.4186;.8824,-1.1508,-.578;-.4498,-1.574,-.0184;2.1575,-1.6805,.0082;.224,-3.4682,-1.6021;-.6508,-1.3468,-2.631;-1.489,-.5505,.1899;2.7589,-.8301,1.1402;-3.6563,-.2013,1.0285;-4.3795,.0449,-.2749;-4.5283,-.8866,1.9828;-4.6453,1.3502,-.6584;-4.7435,-1.0254,-1.0829;-5.26,1.5864,-1.8813;-5.3745,-.7734,-2.291;-5.6263,.5273,-2.7004;-4.7986,3.9259,-1.9904;-3.4106,3.8714,-1.9455;-5.4698,5.1178,-1.759;-2.6996,5.0254,-1.6477;-4.7441,6.2662,-1.4771;-3.3584,6.2246,-1.4121;.933,-.1142,-.896;-.4639,-2.3879,.698;2.0214,-2.6926,.3988;.6295,-3.9517,-.7135;-.714,-3.9719,-1.8407;.9111,-3.6439,-2.4304;-.0208,-1.527,-3.5031;-1.6313,-1.7809,-2.835;-.7703,-.2698,-2.534;-3.36,.7487,1.4854;-4.3606,2.1676,-.0081;-4.5398,-2.0445,-.7789;-5.6647,-1.5968,-2.9294;-6.1068,.7213,-3.6508;-2.8799,2.9466,-2.1343;-6.551,5.1462,-1.805;-1.6193,4.982,-1.6056;-5.2698,7.1953,-1.3002;-2.7958,7.1195,-1.1826; 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:3.4636,-1.8298,-1.4497;3.2074,.9603,.5716;1.4635,-.7046,2.5832;4.3497,-1.6619,1.8684;-2.5325,-1.0602,.8636;-1.4586,.5921,-.1913;-5.5723,2.8406,-2.3242;-5.2446,-1.3964,2.7245;-.0274,-1.9914,-1.4186;.8824,-1.1508,-.578;-.4498,-1.574,-.0184;2.1575,-1.6805,.0082;.224,-3.4682,-1.6021;-.6508,-1.3468,-2.631;-1.489,-.5505,.1899;2.7589,-.8301,1.1402;-3.6563,-.2013,1.0285;-4.3795,.0449,-.2749;-4.5283,-.8866,1.9828;-4.6453,1.3502,-.6584;-4.7435,-1.0254,-1.0829;-5.26,1.5864,-1.8813;-5.3745,-.7734,-2.291;-5.6263,.5273,-2.7004;-4.7986,3.9259,-1.9904;-3.4106,3.8714,-1.9455;-5.4698,5.1178,-1.759;-2.6996,5.0254,-1.6477;-4.7441,6.2662,-1.4771;-3.3584,6.2246,-1.4121;.933,-.1142,-.896;-.4639,-2.3879,.698;2.0214,-2.6926,.3988;.6295,-3.9517,-.7135;-.714,-3.9719,-1.8407;.9111,-3.6439,-2.4304;-.0208,-1.527,-3.5031;-1.6313,-1.7809,-2.835;-.7703,-.2698,-2.534;-3.36,.7487,1.4854;-4.3606,2.1676,-.0081;-4.5398,-2.0445,-.7789;-5.6647,-1.5968,-2.9294;-6.1068,.7213,-3.6508;-2.8799,2.9466,-2.1343;-6.551,5.1462,-1.805;-1.6193,4.982,-1.6056;-5.2698,7.1953,-1.3001;-2.7958,7.1195,-1.1826; 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 2642 GEPOL Volume 4333.5138 GEPOL Surface-area 1989.1595 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.6s -11427.12928150 5550.12391821 -16977.25319971 -26930.67468450 9953.42148479 -0.03606630 -22834.78236974 11407.65308824 2.00170729 160.999977259871 160.999977259871 321.999954519742 -389.799506471932 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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149.1024 149.4967 149.8874 150.0969 150.1511 150.4469 150.7829 150.9822 151.2632 151.7946 152.2589 152.3907 152.5077 152.8652 153.3729 154.0327 154.5018 154.8373 154.9003 155.8167 155.8814 155.9569 156.1465 156.6034 156.9898 157.2474 157.3563 157.8407 158.1015 158.9996 159.1987 159.6829 159.8860 160.2366 160.3740 160.6752 160.8861 161.8641 162.3290 162.4489 162.5438 163.2308 164.4075 165.4075 166.8943 167.8462 169.2358 170.2379 171.3978 172.1677 172.6541 172.7552 174.4280 175.3571 177.6851 177.9418 178.8687 180.7376 182.5752 185.3925 186.4218 186.9342 187.4685 189.0312 189.2968 192.1239 192.3169 193.2574 194.7840 196.6868 199.0874 202.3414 204.9041 206.5181 207.0387 209.8060 211.3253 211.7827 212.8794 605.0909 617.9469 621.0946 625.7702 627.3270 630.5146 631.4985 631.8978 632.4767 634.0925 634.2497 635.1643 636.7177 636.7770 637.7539 639.8417 642.6120 643.3436 648.3457 651.0613 657.2850 658.0564 876.1549 1200.6974 1212.8726 1214.7814 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 -0.084809 -0.012576 -0.012920 -0.001856 -0.271937 -0.451428 -0.334576 -0.100285 0.100515 -0.086909 -0.149636 -0.153744 -0.265350 -0.260488 0.396576 0.033604 0.416772 0.030822 -0.218282 -0.222825 -0.257497 0.314924 -0.113049 -0.238274 0.313076 -0.213486 -0.262967 -0.142020 -0.117715 -0.193028 0.116422 0.123057 0.170754 0.094545 0.109249 0.098815 0.102494 0.102195 0.093974 0.142963 0.150184 0.148781 0.162787 0.151033 0.160198 0.147835 0.162000 0.161116 0.160966 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 35.0848 35.0126 35.0129 35.0019 8.2719 8.4514 8.3346 7.1003 5.8995 6.0869 6.1496 6.1537 6.2653 6.2605 5.6034 5.9664 5.5832 5.9692 6.2183 6.2228 6.2575 5.6851 6.1130 6.2383 5.6869 6.2135 6.2630 6.1420 6.1177 6.1930 0.8836 0.8769 0.8292 0.9055 0.8908 0.9012 0.8975 0.8978 0.9060 0.8570 0.8498 0.8512 0.8372 0.8490 0.8398 0.8522 0.8380 0.8389 0.8390 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 -0.0848 -0.0126 -0.0129 -0.0019 -0.2719 -0.4514 -0.3346 -0.1003 0.1005 -0.0869 -0.1496 -0.1537 -0.2653 -0.2605 0.3966 0.0336 0.4168 0.0308 -0.2183 -0.2228 -0.2575 0.3149 -0.1130 -0.2383 0.3131 -0.2135 -0.2630 -0.1420 -0.1177 -0.1930 0.1164 0.1231 0.1708 0.0945 0.1092 0.0988 0.1025 0.1022 0.0940 0.1430 0.1502 0.1488 0.1628 0.1510 0.1602 0.1478 0.1620 0.1611 0.1610 1.1805 1.2217 1.2250 1.2295 2.1351 2.0549 2.0803 3.1101 3.8707 3.7425 3.8670 4.0515 3.8968 3.9012 4.1634 4.3535 3.7147 3.5698 4.0807 3.9518 3.9665 3.6954 3.8906 4.0106 3.6602 3.9114 4.0131 3.8840 3.8714 3.9083 1.0449 1.0217 0.9926 1.0039 1.0025 1.0054 1.0038 1.0013 1.0140 1.0172 1.0038 1.0114 0.9877 1.0047 0.9977 1.0080 0.9895 0.9879 0.9895 1.1805 1.2217 1.2250 1.2295 2.1351 2.0549 2.0803 3.1101 3.8707 3.7425 3.8670 4.0515 3.8968 3.9012 4.1634 4.3535 3.7147 3.5698 4.0807 3.9518 3.9665 3.6954 3.8906 4.0106 3.6602 3.9114 4.0131 3.8840 3.8714 3.9083 1.0449 1.0217 0.9926 1.0039 1.0025 1.0054 1.0038 1.0013 1.0140 1.0172 1.0038 1.0114 0.9877 1.0047 0.9977 1.0080 0.9895 0.9879 0.9895 -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 1.0463 1.0954 1.0893 1.1226 1.1623 0.8593 1.9038 0.9660 0.9250 3.0553 0.9579 0.8578 0.9463 0.9447 0.9431 0.8918 0.9633 1.0016 1.0175 0.9765 0.9956 0.9875 0.9866 0.9931 0.9869 0.9943 0.9853 0.8794 0.9367 0.9831 1.3610 1.3305 1.3628 0.9651 1.4332 0.9971 1.3778 1.4280 0.9828 0.9831 1.3478 1.3780 1.4174 0.9658 1.4304 0.9868 1.4135 0.9773 1.4023 0.9786 0.9832 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 -0.030117775 -11427.159399279333 -155.25436 155.67682 0.42246 36.35617 -36.83389 -0.47771 -58.55819 57.25930 -1.29889 1.44700 3.67797