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:2.8773,.4635,-1.4482;.5932,1.6387,.8366;.9475,-.9926,2.5214;3.4363,.8033,1.9173;-1.8645,-2.1153,-.1791;-1.2844,-4.1751,.4451;-3.5778,2.4931,-.6011;-4.0543,-4.1891,-1.6798;.8481,-2.3682,-1.7324;.7997,-1.292,-.6948;.408,-2.697,-.3142;2.0307,-.6804,-.0936;2.1572,-2.9833,-2.1639;-.165,-2.2918,-2.8486;-.9706,-3.0874,.0288;1.7681,.1485,1.1755;-3.2293,-2.3951,.0419;-4.0225,-1.116,-.1409;-3.6833,-3.4077,-.9216;-3.3785,.1034,-.2867;-5.4108,-1.1849,-.1393;-4.1368,1.253,-.4751;-6.1512,-.0258,-.3039;-5.5224,1.1961,-.4859;-2.3508,2.6874,-1.1863;-1.8819,1.9207,-2.246;-1.6093,3.7595,-.7057;-.6483,2.2254,-2.8054;-.3902,4.0664,-1.2944;.1,3.2964,-2.3395;-.0157,-.5916,-.8402;1.1374,-3.2791,.2387;2.7675,-1.4487,.1569;2.6137,-2.3963,-2.9613;2.8786,-3.0739,-1.3518;1.9813,-3.9874,-2.5529;-.4377,-3.2907,-3.193;-1.0774,-1.7677,-2.5697;.2682,-1.757,-3.6953;-3.3897,-2.7952,1.0489;-2.3004,.1657,-.2585;-5.9172,-2.1341,-.0133;-7.2317,-.0746,-.3037;-6.1012,2.0995,-.6287;-2.4589,1.0946,-2.6406;-1.9908,4.354,.115;-.2765,1.6179,-3.6198;.1822,4.9046,-.9193;1.0603,3.5236,-2.7814; 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 6043.9927739706 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 5.476e-06 Time for diagonalization 0.485 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.356 sec Total time needed 0.853 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:2.8773,.4635,-1.4482;.5932,1.6387,.8366;.9475,-.9926,2.5214;3.4363,.8033,1.9173;-1.8645,-2.1153,-.1791;-1.2844,-4.1751,.4451;-3.5778,2.4931,-.6011;-4.0543,-4.1891,-1.6798;.8481,-2.3682,-1.7324;.7997,-1.292,-.6948;.408,-2.697,-.3142;2.0307,-.6804,-.0936;2.1572,-2.9833,-2.1639;-.165,-2.2918,-2.8486;-.9706,-3.0874,.0288;1.7681,.1485,1.1755;-3.2293,-2.3951,.0419;-4.0225,-1.116,-.1409;-3.6833,-3.4077,-.9216;-3.3785,.1034,-.2867;-5.4108,-1.1849,-.1393;-4.1368,1.253,-.4751;-6.1512,-.0258,-.3039;-5.5224,1.1961,-.4859;-2.3508,2.6874,-1.1863;-1.8819,1.9207,-2.246;-1.6093,3.7595,-.7057;-.6483,2.2254,-2.8054;-.3902,4.0664,-1.2944;.1,3.2964,-2.3395;-.0157,-.5916,-.8402;1.1374,-3.2791,.2387;2.7675,-1.4487,.1569;2.6137,-2.3963,-2.9613;2.8786,-3.0739,-1.3518;1.9813,-3.9874,-2.5529;-.4377,-3.2907,-3.193;-1.0774,-1.7677,-2.5697;.2682,-1.757,-3.6953;-3.3897,-2.7952,1.0489;-2.3004,.1657,-.2585;-5.9172,-2.1341,-.0133;-7.2317,-.0746,-.3037;-6.1012,2.0995,-.6286;-2.4589,1.0946,-2.6406;-1.9908,4.354,.115;-.2765,1.6179,-3.6198;.1822,4.9046,-.9193;1.0603,3.5236,-2.7814; 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:2.8773,.4635,-1.4482;.5932,1.6387,.8366;.9475,-.9926,2.5214;3.4363,.8033,1.9173;-1.8645,-2.1153,-.1791;-1.2844,-4.1751,.4451;-3.5778,2.4931,-.6011;-4.0543,-4.1891,-1.6798;.8481,-2.3682,-1.7324;.7997,-1.292,-.6948;.408,-2.697,-.3142;2.0307,-.6804,-.0936;2.1572,-2.9833,-2.1639;-.165,-2.2918,-2.8486;-.9706,-3.0874,.0288;1.7681,.1485,1.1755;-3.2293,-2.3951,.0419;-4.0225,-1.116,-.1409;-3.6833,-3.4077,-.9216;-3.3785,.1034,-.2867;-5.4108,-1.1849,-.1393;-4.1368,1.253,-.4751;-6.1512,-.0258,-.3039;-5.5224,1.1961,-.4859;-2.3508,2.6874,-1.1863;-1.8819,1.9207,-2.246;-1.6093,3.7595,-.7057;-.6483,2.2254,-2.8054;-.3902,4.0664,-1.2944;.1,3.2964,-2.3395;-.0157,-.5916,-.8402;1.1374,-3.2791,.2387;2.7675,-1.4487,.1569;2.6137,-2.3963,-2.9613;2.8786,-3.0739,-1.3518;1.9813,-3.9874,-2.5529;-.4377,-3.2907,-3.193;-1.0774,-1.7677,-2.5697;.2682,-1.757,-3.6953;-3.3897,-2.7952,1.0489;-2.3004,.1657,-.2585;-5.9172,-2.1341,-.0133;-7.2317,-.0746,-.3037;-6.1012,2.0995,-.6287;-2.4589,1.0946,-2.6406;-1.9908,4.354,.115;-.2765,1.6179,-3.6198;.1822,4.9046,-.9193;1.0603,3.5236,-2.7814; 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 2506 GEPOL Volume 4214.0041 GEPOL Surface-area 1769.8216 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.5s -11427.12632669 6043.99277397 -17471.11910066 -27917.42470626 10446.30560561 -0.03649077 -22834.75818101 11407.63185433 2.00170890 160.999790539331 160.999790539331 321.999581078662 -389.809862560278 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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148.9489 149.2889 150.0747 150.1619 150.3267 150.4263 150.8705 150.9349 151.2649 151.8177 152.1362 152.3155 152.6837 152.8112 153.5315 154.2122 154.7158 154.7353 155.0685 155.1318 155.4205 155.8312 156.1882 156.8990 157.0741 157.2524 157.7098 157.8419 157.8630 158.6170 158.6793 159.2204 159.7489 159.9283 160.3404 160.4552 160.6390 161.1314 161.2890 161.9015 162.6873 162.8086 163.3984 164.4680 166.5418 167.0851 168.9404 169.4219 170.2586 170.8701 172.2589 172.9458 173.3956 174.5136 175.9778 177.0017 177.3779 180.1845 180.9799 181.7326 185.6893 187.2655 187.6300 187.9774 188.1198 188.7541 192.3797 192.8093 193.7198 194.8427 195.8689 198.7493 202.6865 206.7016 206.9938 208.0968 210.8527 211.8626 212.9137 216.7589 606.3137 619.6933 622.3332 625.5195 628.0168 630.7545 631.9741 632.7760 632.9818 634.2981 634.8699 635.7280 636.5373 637.2515 637.6888 640.6797 643.5464 644.3389 648.1252 651.0173 657.3670 658.3222 877.8239 1198.8855 1214.3960 1215.3048 -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 -0.085797 -0.018985 -0.023200 -0.012087 -0.241671 -0.448841 -0.328449 -0.098646 0.141281 -0.058366 -0.188252 -0.141085 -0.272589 -0.273234 0.421773 0.072413 0.361942 0.044831 -0.212580 -0.214450 -0.245211 0.340539 -0.112065 -0.257370 0.331218 -0.215466 -0.289601 -0.133980 -0.130604 -0.147778 0.066464 0.122779 0.168692 0.098121 0.093955 0.109156 0.109547 0.083754 0.101052 0.155643 0.099700 0.148559 0.161619 0.148376 0.165006 0.144925 0.155490 0.156522 0.146951 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 35.0858 35.0190 35.0232 35.0121 8.2417 8.4488 8.3284 7.0986 5.8587 6.0584 6.1883 6.1411 6.2726 6.2732 5.5782 5.9276 5.6381 5.9552 6.2126 6.2145 6.2452 5.6595 6.1121 6.2574 5.6688 6.2155 6.2896 6.1340 6.1306 6.1478 0.9335 0.8772 0.8313 0.9019 0.9060 0.8908 0.8905 0.9162 0.8989 0.8444 0.9003 0.8514 0.8384 0.8516 0.8350 0.8551 0.8445 0.8435 0.8530 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 -0.0858 -0.0190 -0.0232 -0.0121 -0.2417 -0.4488 -0.3284 -0.0986 0.1413 -0.0584 -0.1883 -0.1411 -0.2726 -0.2732 0.4218 0.0724 0.3619 0.0448 -0.2126 -0.2145 -0.2452 0.3405 -0.1121 -0.2574 0.3312 -0.2155 -0.2896 -0.1340 -0.1306 -0.1478 0.0665 0.1228 0.1687 0.0981 0.0940 0.1092 0.1095 0.0838 0.1011 0.1556 0.0997 0.1486 0.1616 0.1484 0.1650 0.1449 0.1555 0.1565 0.1470 1.1785 1.2356 1.2208 1.2253 2.1279 2.0470 2.0907 3.1011 3.8307 3.7150 3.9844 4.0200 3.9088 3.9109 4.1055 4.3161 3.7341 3.7543 3.9924 3.9649 3.9764 3.6729 3.8971 4.0117 3.6067 3.8637 3.9204 3.8369 3.8427 3.8436 1.0320 1.0210 0.9933 1.0053 1.0038 1.0019 1.0023 1.0131 1.0035 1.0068 1.0182 1.0052 0.9886 1.0067 0.9918 1.0116 0.9935 0.9916 0.9944 1.1785 1.2356 1.2208 1.2253 2.1279 2.0470 2.0907 3.1011 3.8307 3.7150 3.9844 4.0200 3.9088 3.9109 4.1055 4.3161 3.7341 3.7543 3.9924 3.9649 3.9764 3.6729 3.8971 4.0117 3.6067 3.8637 3.9204 3.8369 3.8427 3.8436 1.0320 1.0210 0.9933 1.0053 1.0038 1.0019 1.0023 1.0131 1.0035 1.0068 1.0182 1.0052 0.9886 1.0067 0.9918 1.0116 0.9935 0.9916 0.9944 -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 1.0368 1.0662 1.0745 1.1148 1.1441 0.9025 1.8832 0.9629 0.9396 3.0508 0.9166 0.9127 0.9458 0.9404 0.9346 0.8715 0.9826 1.0158 1.0094 0.9854 0.9927 0.9950 0.9876 0.9858 0.9943 0.9857 0.9914 0.9552 0.8707 0.9654 1.3715 1.3649 1.3607 0.9824 1.4444 0.9778 1.3739 1.4242 0.9824 0.9861 1.3408 1.3319 1.3880 0.9791 1.3927 1.0159 1.3883 0.9870 1.3827 1.0010 0.9974 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 -0.036991193 -11427.163317877990 -89.67334 90.36688 0.69355 -26.41989 27.60418 1.18429 -60.35895 60.24154 -0.11741 1.37744 3.50117