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:3.7121,-1.2135,-1.0605;1.0693,1.0376,-1.0474;.4645,.2482,1.9275;3.2813,1.3605,1.1677;-1.5779,-2.8459,-.2383;-1.6496,-3.0663,1.9818;-2.8298,1.9784,-1.4458;-3.7272,-3.5033,-2.6578;1.38,-3.6394,-.058;1.2259,-2.1533,-.1098;.4661,-2.9442,.9346;2.3065,-1.2001,.311;2.6097,-4.2653,.5581;.8414,-4.4438,-1.2157;-1.0085,-2.9682,.9675;1.828,.2436,.5404;-2.9951,-2.7196,-.2762;-3.4233,-1.2955,-.0203;-3.3873,-3.1554,-1.6176;-2.9153,-.2778,-.8203;-4.2924,-1.0052,1.0197;-3.2992,1.031,-.5841;-4.673,.312,1.2419;-4.1872,1.334,.4437;-2.3363,3.1702,-.9944;-2.3882,4.2325,-1.8881;-1.7516,3.3284,.2558;-1.8487,5.4576,-1.5268;-1.2244,4.5634,.6063;-1.2677,5.6319,-.2777;.6318,-1.8064,-.9487;.8696,-2.9161,1.9403;2.7841,-1.5334,1.2361;2.3738,-5.2718,.9079;3.4114,-4.3519,-.1759;2.9939,-3.7116,1.4148;.033,-3.9529,-1.7517;1.644,-4.6184,-1.9344;.4839,-5.4183,-.8786;-3.4747,-3.3966,.4372;-2.2348,-.4946,-1.6356;-4.6769,-1.7986,1.6477;-5.3608,.5454,2.0437;-4.5029,2.3549,.6184;-2.8419,4.0952,-2.8618;-1.6933,2.5043,.9539;-1.8881,6.2811,-2.2283;-.7682,4.6819,1.5808;-.8507,6.5902,.0026; 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 5983.0348394642 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 6.596e-06 Time for diagonalization 0.377 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.323 sec Total time needed 0.707 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:3.7121,-1.2135,-1.0605;1.0693,1.0376,-1.0474;.4645,.2482,1.9275;3.2813,1.3605,1.1677;-1.5779,-2.8459,-.2383;-1.6496,-3.0663,1.9818;-2.8298,1.9784,-1.4458;-3.7272,-3.5033,-2.6578;1.38,-3.6394,-.058;1.2259,-2.1533,-.1098;.4661,-2.9442,.9346;2.3065,-1.2001,.311;2.6097,-4.2653,.5581;.8414,-4.4438,-1.2157;-1.0085,-2.9682,.9675;1.828,.2436,.5404;-2.9951,-2.7196,-.2762;-3.4233,-1.2955,-.0203;-3.3873,-3.1554,-1.6176;-2.9153,-.2778,-.8203;-4.2924,-1.0052,1.0197;-3.2992,1.031,-.5841;-4.673,.312,1.2419;-4.1872,1.334,.4437;-2.3363,3.1702,-.9944;-2.3882,4.2325,-1.8881;-1.7516,3.3284,.2558;-1.8487,5.4576,-1.5268;-1.2244,4.5634,.6063;-1.2677,5.6319,-.2777;.6318,-1.8064,-.9487;.8696,-2.9161,1.9403;2.7841,-1.5334,1.2361;2.3738,-5.2718,.9079;3.4114,-4.3519,-.1759;2.9939,-3.7116,1.4148;.033,-3.9529,-1.7517;1.644,-4.6184,-1.9344;.4839,-5.4183,-.8786;-3.4747,-3.3966,.4372;-2.2348,-.4946,-1.6356;-4.6769,-1.7986,1.6477;-5.3608,.5454,2.0437;-4.5029,2.3549,.6184;-2.8419,4.0952,-2.8618;-1.6933,2.5043,.9539;-1.8881,6.2811,-2.2283;-.7682,4.6819,1.5808;-.8507,6.5902,.0026; 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 "1-OCTANOL" 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:3.7121,-1.2135,-1.0605;1.0693,1.0376,-1.0474;.4645,.2482,1.9275;3.2813,1.3605,1.1677;-1.5779,-2.8459,-.2383;-1.6496,-3.0663,1.9818;-2.8298,1.9784,-1.4458;-3.7272,-3.5033,-2.6578;1.38,-3.6394,-.058;1.2259,-2.1533,-.1098;.4661,-2.9442,.9346;2.3065,-1.2001,.311;2.6097,-4.2653,.5581;.8414,-4.4438,-1.2157;-1.0085,-2.9682,.9675;1.828,.2436,.5404;-2.9951,-2.7196,-.2762;-3.4233,-1.2955,-.0203;-3.3873,-3.1554,-1.6176;-2.9153,-.2778,-.8203;-4.2924,-1.0052,1.0197;-3.2992,1.031,-.5841;-4.673,.312,1.2419;-4.1872,1.334,.4437;-2.3363,3.1702,-.9944;-2.3882,4.2325,-1.8881;-1.7516,3.3284,.2558;-1.8487,5.4576,-1.5268;-1.2244,4.5634,.6063;-1.2677,5.6319,-.2777;.6318,-1.8064,-.9487;.8696,-2.9161,1.9403;2.7841,-1.5334,1.2361;2.3738,-5.2718,.9079;3.4114,-4.3519,-.1759;2.9939,-3.7116,1.4148;.033,-3.9529,-1.7517;1.644,-4.6184,-1.9344;.4839,-5.4183,-.8786;-3.4747,-3.3966,.4372;-2.2348,-.4946,-1.6356;-4.6769,-1.7986,1.6477;-5.3608,.5454,2.0437;-4.5029,2.3549,.6184;-2.8419,4.0952,-2.8618;-1.6933,2.5043,.9539;-1.8881,6.2811,-2.2283;-.7682,4.6819,1.5808;-.8507,6.5902,.0026; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2562 GEPOL Volume 4309.2273 GEPOL Surface-area 1824.9420 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -11427.14266252 5983.03483946 -17410.17750198 -27796.74466752 10386.56716554 -0.03012283 -22834.79225144 11407.64958892 2.00170877 160.999966088462 160.999966088462 321.999932176923 -389.802664834939 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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149.2920 149.5403 149.8819 150.0772 150.3767 150.4704 150.8537 151.0962 151.4431 151.6643 152.2740 152.5109 152.8296 152.9954 153.7455 154.4741 154.6470 154.7808 155.1625 155.6031 155.9204 156.4974 156.5488 157.0489 157.0594 157.3089 157.4848 157.7572 158.0216 158.7581 159.2410 159.5761 159.7635 159.9206 160.3275 160.4884 160.9715 161.6656 161.8545 162.5104 162.6593 164.3205 164.6376 166.3041 166.7831 168.2993 169.7222 170.5900 171.5431 171.7888 172.5768 172.9458 174.5441 175.8791 177.3018 178.2065 178.7449 181.1439 181.7347 185.0879 186.9900 187.4114 187.4975 188.1479 189.6136 192.1823 193.3913 193.5732 195.4686 196.1743 198.9173 202.2967 205.7258 207.1391 207.3126 210.3894 211.8843 212.8007 213.8335 605.3802 618.5657 621.0768 625.2529 627.5115 631.2850 631.5244 632.1211 632.3571 633.9525 634.5438 635.3064 636.7315 637.0080 637.3989 640.7486 643.2158 643.7082 647.7618 650.8702 657.3429 658.1592 877.3162 1199.6576 1212.6543 1215.5647 -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 -0.080018 -0.014104 -0.020135 -0.003690 -0.270067 -0.426862 -0.320134 -0.084400 0.111740 -0.118344 -0.129761 -0.151382 -0.265524 -0.258240 0.375877 0.060043 0.389495 0.025868 -0.232160 -0.239058 -0.181301 0.244435 -0.125534 -0.179968 0.341318 -0.266321 -0.221742 -0.116593 -0.150442 -0.190507 0.127362 0.116574 0.167413 0.108953 0.097640 0.092299 0.091233 0.096261 0.104989 0.140600 0.133530 0.147241 0.160949 0.159065 0.144798 0.139086 0.156848 0.155803 0.156868 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 35.0800 35.0141 35.0201 35.0037 8.2701 8.4269 8.3201 7.0844 5.8883 6.1183 6.1298 6.1514 6.2655 6.2582 5.6241 5.9400 5.6105 5.9741 6.2322 6.2391 6.1813 5.7556 6.1255 6.1800 5.6587 6.2663 6.2217 6.1166 6.1504 6.1905 0.8726 0.8834 0.8326 0.8910 0.9024 0.9077 0.9088 0.9037 0.8950 0.8594 0.8665 0.8528 0.8391 0.8409 0.8552 0.8609 0.8432 0.8442 0.8431 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 -0.0800 -0.0141 -0.0201 -0.0037 -0.2701 -0.4269 -0.3201 -0.0844 0.1117 -0.1183 -0.1298 -0.1514 -0.2655 -0.2582 0.3759 0.0600 0.3895 0.0259 -0.2322 -0.2391 -0.1813 0.2444 -0.1255 -0.1800 0.3413 -0.2663 -0.2217 -0.1166 -0.1504 -0.1905 0.1274 0.1166 0.1674 0.1090 0.0976 0.0923 0.0912 0.0963 0.1050 0.1406 0.1335 0.1472 0.1609 0.1591 0.1448 0.1391 0.1568 0.1558 0.1569 1.1844 1.2199 1.2211 1.2303 2.1232 2.0801 2.0742 3.1070 3.8495 3.7373 3.9041 4.0546 3.9089 3.9067 4.1788 4.3021 3.7532 3.6181 4.0687 4.0397 3.9666 3.7891 3.8935 3.9239 3.5968 4.0114 3.8781 3.8840 3.9263 3.9164 1.0283 1.0217 0.9939 1.0021 1.0063 1.0045 1.0132 1.0025 1.0003 1.0164 1.0267 1.0044 0.9898 0.9941 1.0096 1.0070 0.9890 0.9919 0.9904 1.1844 1.2199 1.2211 1.2303 2.1232 2.0801 2.0742 3.1070 3.8495 3.7373 3.9041 4.0546 3.9089 3.9067 4.1788 4.3021 3.7532 3.6181 4.0687 4.0397 3.9666 3.7891 3.8935 3.9239 3.5968 4.0114 3.8781 3.8840 3.9263 3.9164 1.0283 1.0217 0.9939 1.0021 1.0063 1.0045 1.0132 1.0025 1.0003 1.0164 1.0267 1.0044 0.9898 0.9941 1.0096 1.0070 0.9890 0.9919 0.9904 -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 1.0494 1.0781 1.0619 1.1172 1.1459 0.8757 1.9280 0.9482 0.9469 3.0507 0.9335 0.9141 0.9478 0.9434 0.9015 0.8827 0.9771 1.0127 1.0066 0.9767 0.9966 0.9867 0.9953 0.9864 0.9872 0.9884 0.9937 0.9022 0.9348 0.9817 1.3618 1.3589 1.4396 0.9695 1.4288 0.9852 1.3576 1.4215 0.9765 0.9725 1.3719 1.3041 1.4450 0.9865 1.4183 0.9883 1.3990 0.9800 1.4274 0.9775 0.9834 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 -0.034658982 -11427.177321501882 -87.06544 87.66900 0.60356 -25.39415 25.46772 0.07357 -8.34955 9.87347 1.52392 1.64074 4.17043