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:3.7138,.5486,.0694;2.4673,-1.0761,2.8405;1.0258,-3.131,.9617;4.1279,-2.7765,.7765;-2.4266,-1.1558,-1.0519;-1.8907,-.251,.9216;-3.9426,3.4013,-2.4366;-5.0628,-2.4944,-2.5132;.4245,.8232,-1.0543;.942,-.0431,.0532;-.2167,-.5274,-.7734;2.2568,-.763,-.0273;1.153,.9318,-2.3711;-.2738,2.1018,-.6599;-1.559,-.6192,-.1754;2.4643,-1.8281,1.0617;-3.7979,-1.1217,-.6845;-4.3513,.2858,-.6405;-4.4869,-1.8974,-1.7167;-3.9068,1.2282,-1.5581;-5.2905,.6246,.3217;-4.4011,2.521,-1.4952;-5.7926,1.9179,.356;-5.3525,2.8744,-.545;-3.7357,4.7145,-2.0844;-3.036,5.0554,-.9333;-4.201,5.6901,-2.9522;-2.8119,6.3956,-.6534;-3.9583,7.0267,-2.6654;-3.27,7.3848,-1.5146;.685,.318,1.0441;-.0098,-1.2739,-1.5326;2.3658,-1.2634,-.9934;1.6529,.0085,-2.663;.443,1.1794,-3.1615;1.8975,1.7273,-2.337;-.7911,2.0333,.2954;.4605,2.9044,-.5759;-.9983,2.3963,-1.4211;-3.9664,-1.6257,.2734;-3.1732,.9772,-2.3147;-5.6241,-.1118,1.0413;-6.5303,2.1888,1.0991;-5.7502,3.8802,-.5034;-2.6642,4.2895,-.2633;-4.7432,5.4061,-3.8451;-2.2689,6.6655,.2428;-4.319,7.7893,-3.343;-3.0891,8.4275,-1.2907; 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 5550.3983367443 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 6.133e-06 Time for diagonalization 0.474 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.350 sec Total time needed 0.839 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:3.7138,.5486,.0694;2.4673,-1.0761,2.8405;1.0258,-3.131,.9617;4.1279,-2.7765,.7765;-2.4266,-1.1558,-1.0519;-1.8907,-.251,.9216;-3.9426,3.4013,-2.4366;-5.0628,-2.4944,-2.5132;.4245,.8232,-1.0543;.942,-.0431,.0532;-.2167,-.5274,-.7734;2.2568,-.763,-.0273;1.153,.9318,-2.3711;-.2738,2.1018,-.6599;-1.559,-.6192,-.1754;2.4643,-1.8281,1.0617;-3.7979,-1.1217,-.6845;-4.3513,.2858,-.6405;-4.4869,-1.8974,-1.7167;-3.9068,1.2282,-1.5581;-5.2905,.6246,.3217;-4.4011,2.521,-1.4952;-5.7926,1.9179,.356;-5.3525,2.8744,-.545;-3.7357,4.7145,-2.0844;-3.036,5.0554,-.9333;-4.201,5.6901,-2.9522;-2.8119,6.3956,-.6534;-3.9583,7.0267,-2.6654;-3.27,7.3848,-1.5146;.685,.318,1.0441;-.0098,-1.2739,-1.5326;2.3658,-1.2634,-.9934;1.6529,.0085,-2.663;.443,1.1794,-3.1615;1.8975,1.7273,-2.337;-.7911,2.0333,.2954;.4605,2.9044,-.5759;-.9983,2.3963,-1.4211;-3.9664,-1.6257,.2734;-3.1732,.9772,-2.3147;-5.6241,-.1118,1.0413;-6.5303,2.1888,1.0991;-5.7502,3.8802,-.5034;-2.6642,4.2895,-.2633;-4.7432,5.4061,-3.8451;-2.2689,6.6655,.2428;-4.319,7.7893,-3.3429;-3.0891,8.4275,-1.2907; 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:3.7138,.5486,.0694;2.4673,-1.0761,2.8405;1.0258,-3.131,.9617;4.1279,-2.7765,.7765;-2.4266,-1.1558,-1.0519;-1.8907,-.251,.9216;-3.9426,3.4013,-2.4366;-5.0628,-2.4944,-2.5132;.4245,.8232,-1.0543;.942,-.0431,.0532;-.2167,-.5274,-.7734;2.2568,-.763,-.0273;1.153,.9318,-2.3711;-.2738,2.1018,-.6599;-1.559,-.6192,-.1754;2.4643,-1.8281,1.0617;-3.7979,-1.1217,-.6845;-4.3513,.2858,-.6405;-4.4869,-1.8974,-1.7167;-3.9068,1.2282,-1.5581;-5.2905,.6246,.3217;-4.4011,2.521,-1.4952;-5.7926,1.9179,.356;-5.3525,2.8744,-.545;-3.7357,4.7145,-2.0844;-3.036,5.0554,-.9333;-4.201,5.6901,-2.9522;-2.8119,6.3956,-.6534;-3.9583,7.0267,-2.6654;-3.27,7.3848,-1.5146;.685,.318,1.0441;-.0098,-1.2739,-1.5326;2.3658,-1.2634,-.9934;1.6529,.0085,-2.663;.443,1.1794,-3.1615;1.8975,1.7273,-2.337;-.7911,2.0333,.2954;.4605,2.9044,-.5759;-.9983,2.3963,-1.4211;-3.9664,-1.6257,.2734;-3.1732,.9772,-2.3147;-5.6241,-.1118,1.0413;-6.5303,2.1888,1.0991;-5.7502,3.8802,-.5034;-2.6642,4.2895,-.2633;-4.7432,5.4061,-3.8451;-2.2689,6.6655,.2428;-4.319,7.7893,-3.343;-3.0891,8.4275,-1.2907; 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 2660 GEPOL Volume 4356.5817 GEPOL Surface-area 1994.2969 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -11427.12931245 5550.39833674 -16977.52764919 -26931.25350143 9953.72585224 -0.03742643 -22834.78952689 11407.66021445 2.00170667 160.999975453474 160.999975453474 321.999950906949 -389.800492121190 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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149.2137 149.6743 150.0485 150.3108 150.4212 150.4554 150.8080 151.2470 151.4023 151.8178 152.0978 152.3456 152.8190 153.1652 153.5202 154.3145 154.8120 154.8197 155.1773 155.3109 155.8996 155.9268 156.5913 156.7728 157.0486 157.4972 157.5711 158.0694 158.3718 159.3355 159.5397 159.8174 159.8509 160.1578 160.4815 160.8234 161.0183 161.1345 161.5747 162.2557 162.8934 164.2674 164.4384 165.3978 166.7808 167.7830 169.5470 169.8044 172.0718 172.2772 172.7008 173.2771 174.3079 175.3482 177.4312 177.8740 179.0166 180.5927 182.3258 185.5354 186.3649 187.2600 187.5326 189.1253 189.8358 191.9176 192.1195 193.1895 195.9480 196.1665 198.9643 201.8942 204.8079 206.3506 207.1929 209.8144 211.3248 211.7228 212.8810 605.3231 618.3267 621.2689 625.6681 627.6546 631.0742 631.3986 631.8128 632.4394 633.8316 634.3432 635.1677 636.6038 636.8009 638.0507 639.8785 642.0118 642.9078 648.4789 651.5598 657.4470 658.0973 876.0675 1201.5254 1213.4895 1215.6814 -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 -0.082848 -0.013510 -0.012524 -0.002929 -0.275492 -0.439000 -0.342782 -0.099790 0.124915 -0.084382 -0.153554 -0.166807 -0.267759 -0.276043 0.382067 0.039295 0.421493 0.012220 -0.222172 -0.249696 -0.196915 0.236098 -0.133341 -0.164663 0.278484 -0.174970 -0.239693 -0.168844 -0.132412 -0.174601 0.115939 0.123702 0.168420 0.094231 0.110719 0.099324 0.100249 0.109137 0.093489 0.148569 0.146377 0.148069 0.163804 0.161185 0.163241 0.148916 0.162200 0.161315 0.161271 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 35.0135 35.0125 35.0029 8.2755 8.4390 8.3428 7.0998 5.8751 6.0844 6.1536 6.1668 6.2678 6.2760 5.6179 5.9607 5.5785 5.9878 6.2222 6.2497 6.1969 5.7639 6.1333 6.1647 5.7215 6.1750 6.2397 6.1688 6.1324 6.1746 0.8841 0.8763 0.8316 0.9058 0.8893 0.9007 0.8998 0.8909 0.9065 0.8514 0.8536 0.8519 0.8362 0.8388 0.8368 0.8511 0.8378 0.8387 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 -0.0828 -0.0135 -0.0125 -0.0029 -0.2755 -0.4390 -0.3428 -0.0998 0.1249 -0.0844 -0.1536 -0.1668 -0.2678 -0.2760 0.3821 0.0393 0.4215 0.0122 -0.2222 -0.2497 -0.1969 0.2361 -0.1333 -0.1647 0.2785 -0.1750 -0.2397 -0.1688 -0.1324 -0.1746 0.1159 0.1237 0.1684 0.0942 0.1107 0.0993 0.1002 0.1091 0.0935 0.1486 0.1464 0.1481 0.1638 0.1612 0.1632 0.1489 0.1622 0.1613 0.1613 1.1820 1.2228 1.2251 1.2292 2.1201 2.0658 2.0422 3.1098 3.8608 3.7505 3.8531 4.0750 3.8939 3.8916 4.1818 4.3546 3.6933 3.6160 4.0844 4.0043 3.9845 3.7859 3.8986 3.8999 3.6544 3.8854 4.0147 3.9168 3.8850 3.8898 1.0449 1.0241 0.9930 1.0032 1.0032 1.0048 1.0130 1.0051 1.0028 1.0130 1.0214 1.0015 0.9888 0.9936 0.9919 1.0067 0.9902 0.9881 0.9889 1.1820 1.2228 1.2251 1.2292 2.1201 2.0658 2.0422 3.1098 3.8608 3.7505 3.8531 4.0750 3.8939 3.8916 4.1818 4.3546 3.6933 3.6160 4.0844 4.0043 3.9845 3.7859 3.8986 3.8999 3.6544 3.8854 4.0147 3.9168 3.8850 3.8898 1.0449 1.0241 0.9930 1.0032 1.0032 1.0048 1.0130 1.0051 1.0028 1.0130 1.0214 1.0015 0.9888 0.9936 0.9919 1.0067 0.9902 0.9881 0.9889 -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 1.0532 1.0934 1.0853 1.1188 1.1475 0.8548 1.9345 0.9597 0.8983 3.0535 0.9666 0.8499 0.9448 0.9387 0.9506 0.8884 0.9650 0.9994 1.0147 0.9848 0.9964 0.9870 0.9863 0.9943 0.9859 0.9838 0.9917 0.8913 0.9351 0.9790 1.3430 1.3773 1.4131 0.9841 1.4318 0.9900 1.3590 1.4158 0.9781 0.9703 1.3298 1.3986 1.4255 0.9726 1.4294 0.9849 1.4107 0.9777 1.4052 0.9799 0.9828 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 -0.031381931 -11427.160694377755 -138.78721 138.94076 0.15354 104.08465 -102.30385 1.78080 -61.45453 61.64075 0.18622 1.79708 4.56782