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:3.9701,-.5601,1.5496;2.0144,-3.3739,1.9122;.8433,-2.8962,-.9596;3.9271,-3.2372,-.5797;-1.9441,.1077,-.9088;-1.7234,-.2636,1.2862;-4.3493,4.6469,-1.5576;-4.1999,-.7471,-3.1606;1.0337,1.197,.815;1.2353,-.2806,.9095;.1986,.2621,-.0456;2.4554,-.9668,.3691;2.0036,2.069,.055;.4333,1.897,2.0087;-1.2261,.0042,.2215;2.331,-2.4916,.2245;-3.3577,-.0345,-.7921;-4.0096,1.2523,-.3489;-3.8131,-.4291,-2.1254;-3.8771,2.3942,-1.1298;-4.7062,1.296,.8502;-4.4634,3.5793,-.7125;-5.2854,2.4902,1.2558;-5.1725,3.6349,.4832;-4.3687,5.9251,-1.046;-5.2721,6.8255,-1.5877;-3.4698,6.3167,-.0627;-5.2708,8.1401,-1.1404;-3.4861,7.6304,.3818;-4.3837,8.5459,-.1534;.8361,-.7198,1.8185;.4632,.2807,-1.0966;2.7208,-.5723,-.6152;2.8344,2.3704,.6933;2.4138,1.5898,-.8335;1.4954,2.9764,-.2743;-.1607,2.7562,1.6937;-.1953,1.2516,2.6171;1.2358,2.2669,2.6485;-3.6202,-.8478,-.1086;-3.3313,2.3721,-2.0665;-4.8026,.4069,1.4592;-5.8373,2.5322,2.1851;-5.6423,4.5534,.8102;-5.9647,6.5036,-2.3548;-2.7611,5.609,.3491;-5.973,8.846,-1.5642;-2.7866,7.94,1.147;-4.3881,9.5699,.1953; 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 5447.1078415590 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 7.057e-06 Time for diagonalization 0.480 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.343 sec Total time needed 0.834 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:3.9701,-.5601,1.5496;2.0144,-3.3739,1.9122;.8433,-2.8962,-.9596;3.9271,-3.2373,-.5797;-1.9441,.1077,-.9088;-1.7234,-.2636,1.2862;-4.3493,4.6469,-1.5576;-4.1999,-.7471,-3.1606;1.0337,1.197,.815;1.2353,-.2806,.9095;.1986,.2621,-.0456;2.4554,-.9668,.3691;2.0036,2.069,.055;.4333,1.897,2.0087;-1.2261,.0042,.2215;2.331,-2.4916,.2245;-3.3577,-.0345,-.7921;-4.0096,1.2523,-.3489;-3.8131,-.4291,-2.1254;-3.8771,2.3942,-1.1298;-4.7062,1.296,.8502;-4.4634,3.5793,-.7125;-5.2854,2.4902,1.2558;-5.1725,3.6349,.4832;-4.3687,5.9251,-1.046;-5.2721,6.8255,-1.5877;-3.4698,6.3167,-.0627;-5.2708,8.1401,-1.1404;-3.4861,7.6304,.3818;-4.3837,8.5459,-.1534;.8361,-.7198,1.8185;.4632,.2807,-1.0966;2.7208,-.5723,-.6152;2.8344,2.3704,.6933;2.4138,1.5898,-.8335;1.4954,2.9764,-.2743;-.1607,2.7562,1.6937;-.1953,1.2516,2.6171;1.2358,2.2669,2.6485;-3.6202,-.8478,-.1086;-3.3313,2.3721,-2.0665;-4.8026,.4069,1.4592;-5.8373,2.5322,2.1851;-5.6423,4.5534,.8102;-5.9647,6.5036,-2.3548;-2.7611,5.609,.3491;-5.973,8.846,-1.5642;-2.7866,7.94,1.147;-4.3881,9.5699,.1953; 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:3.9701,-.5601,1.5496;2.0144,-3.3739,1.9122;.8433,-2.8962,-.9596;3.9271,-3.2372,-.5797;-1.9441,.1077,-.9088;-1.7234,-.2636,1.2862;-4.3493,4.6469,-1.5576;-4.1999,-.7471,-3.1606;1.0337,1.197,.815;1.2353,-.2806,.9095;.1986,.2621,-.0456;2.4554,-.9668,.3691;2.0036,2.069,.055;.4333,1.897,2.0087;-1.2261,.0042,.2215;2.331,-2.4916,.2245;-3.3577,-.0345,-.7921;-4.0096,1.2523,-.3489;-3.8131,-.4291,-2.1254;-3.8771,2.3942,-1.1298;-4.7062,1.296,.8502;-4.4634,3.5793,-.7125;-5.2854,2.4902,1.2558;-5.1725,3.6349,.4832;-4.3687,5.9251,-1.046;-5.2721,6.8255,-1.5877;-3.4698,6.3167,-.0627;-5.2708,8.1401,-1.1404;-3.4861,7.6304,.3818;-4.3837,8.5459,-.1534;.8361,-.7198,1.8185;.4632,.2807,-1.0966;2.7208,-.5723,-.6152;2.8344,2.3704,.6933;2.4138,1.5898,-.8335;1.4954,2.9764,-.2743;-.1607,2.7562,1.6937;-.1953,1.2516,2.6171;1.2358,2.2669,2.6485;-3.6202,-.8478,-.1086;-3.3313,2.3721,-2.0665;-4.8026,.4069,1.4592;-5.8373,2.5322,2.1851;-5.6423,4.5534,.8102;-5.9647,6.5036,-2.3548;-2.7611,5.609,.3491;-5.973,8.846,-1.5642;-2.7866,7.94,1.147;-4.3881,9.5699,.1953; 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 2643 GEPOL Volume 4353.2338 GEPOL Surface-area 1987.1565 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.13016636 5447.10784156 -16874.23800792 -26724.84166553 9850.60365762 -0.03569097 -22834.78257141 11407.65240505 2.00170743 161.000057653936 161.000057653936 322.000115307872 -389.798007232389 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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149.0758 149.3209 149.8823 150.0114 150.1492 150.2102 150.8589 151.0271 151.3911 151.7979 152.0354 152.2342 152.2890 152.8058 153.7111 154.1552 154.5047 154.8698 154.9337 155.4245 155.9261 156.1744 156.6238 156.6604 156.9862 157.3208 157.4462 157.6857 158.1177 158.8792 159.2111 159.4491 159.7087 159.8555 160.2415 160.5159 161.0036 161.6966 162.1097 162.1421 162.5598 164.0598 164.5945 165.3655 166.9670 167.8992 169.2332 169.5699 172.2645 172.4042 172.7109 173.0317 173.9829 175.6007 177.3084 178.3442 178.6968 180.8040 182.1397 184.8987 186.2414 186.6219 187.2477 188.9794 189.7471 191.6678 192.4099 193.4838 195.9478 196.0819 198.8785 201.5150 204.9799 206.3625 206.6904 209.8208 211.3890 211.8660 212.8523 605.1771 618.0756 620.9967 625.4775 627.3533 630.7875 631.3071 631.9292 632.1073 633.9337 634.3469 635.1771 636.5823 636.7273 637.3680 640.0030 642.3285 643.3639 648.1212 651.0678 657.1722 658.0114 876.3333 1200.5682 1213.1690 1214.8504 -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 -0.082794 -0.012804 -0.012351 -0.002979 -0.277264 -0.459359 -0.336752 -0.099699 0.095104 -0.085783 -0.150873 -0.158605 -0.259374 -0.267641 0.412875 0.038131 0.427085 -0.003686 -0.223418 -0.230695 -0.183383 0.239104 -0.145172 -0.168924 0.245684 -0.223177 -0.172535 -0.138682 -0.155936 -0.170147 0.120138 0.119356 0.169120 0.097856 0.093575 0.109043 0.107911 0.094414 0.100124 0.140336 0.137455 0.149896 0.163792 0.159389 0.149063 0.166937 0.161638 0.162019 0.161987 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 35.0828 35.0128 35.0124 35.0030 8.2773 8.4594 8.3368 7.0997 5.9049 6.0858 6.1509 6.1586 6.2594 6.2676 5.5871 5.9619 5.5729 6.0037 6.2234 6.2307 6.1834 5.7609 6.1452 6.1689 5.7543 6.2232 6.1725 6.1387 6.1559 6.1701 0.8799 0.8806 0.8309 0.9021 0.9064 0.8910 0.8921 0.9056 0.8999 0.8597 0.8625 0.8501 0.8362 0.8406 0.8509 0.8331 0.8384 0.8380 0.8380 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 -0.0828 -0.0128 -0.0124 -0.0030 -0.2773 -0.4594 -0.3368 -0.0997 0.0951 -0.0858 -0.1509 -0.1586 -0.2594 -0.2676 0.4129 0.0381 0.4271 -0.0037 -0.2234 -0.2307 -0.1834 0.2391 -0.1452 -0.1689 0.2457 -0.2232 -0.1725 -0.1387 -0.1559 -0.1701 0.1201 0.1194 0.1691 0.0979 0.0936 0.1090 0.1079 0.0944 0.1001 0.1403 0.1375 0.1499 0.1638 0.1594 0.1491 0.1669 0.1616 0.1620 0.1620 1.1820 1.2225 1.2278 1.2286 2.1301 2.0518 2.0603 3.1110 3.8627 3.7343 3.8962 4.0687 3.8998 3.9012 4.1282 4.3470 3.7132 3.6459 4.0813 4.0731 3.9459 3.7953 3.9182 3.8925 3.7035 3.9989 3.9122 3.8824 3.8911 3.8852 1.0423 1.0249 0.9931 1.0062 1.0040 1.0024 0.9991 1.0180 1.0023 1.0157 1.0250 1.0055 0.9898 0.9956 1.0054 0.9921 0.9882 0.9896 0.9887 1.1820 1.2225 1.2278 1.2286 2.1301 2.0518 2.0603 3.1110 3.8627 3.7343 3.8962 4.0687 3.8998 3.9012 4.1282 4.3470 3.7132 3.6459 4.0813 4.0731 3.9459 3.7953 3.9182 3.8925 3.7035 3.9989 3.9122 3.8824 3.8911 3.8852 1.0423 1.0249 0.9931 1.0062 1.0040 1.0024 0.9991 1.0180 1.0023 1.0157 1.0250 1.0055 0.9898 0.9956 1.0054 0.9921 0.9882 0.9896 0.9887 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 1.0495 1.0938 1.0847 1.1176 1.1492 0.8440 1.8942 0.9680 0.8915 3.0567 0.9540 0.8690 0.9494 0.9446 0.9311 0.8906 0.9674 1.0057 1.0198 0.9779 0.9966 0.9945 0.9866 0.9858 0.9927 0.9870 0.9864 0.9124 0.9293 0.9777 1.3949 1.3402 1.4401 0.9644 1.4377 0.9874 1.3404 1.4212 0.9765 0.9665 1.3980 1.3631 1.4182 0.9852 1.4180 0.9666 1.4073 0.9785 1.4049 0.9781 0.9817 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 -0.028839579 -11427.159005935591 -131.15612 131.39109 0.23497 150.37133 -148.04076 2.33057 -9.32704 10.64419 1.31715 2.68732 6.83062