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:3.7428,-.6044,-1.295;3.0195,.1695,1.9992;.8636,-2.1116,2.0334;3.8345,-2.7936,1.3407;-2.5088,-.7967,.1999;-1.4229,1.1601,.232;-5.4907,3.417,-1.8809;-4.6265,-2.0661,2.3881;.3361,-.2049,-1.9759;1.0229,-.2729,-.6503;-.4035,-.7593,-.7692;2.1325,-1.2424,-.368;.6378,-1.2152,-3.0578;.019,1.1629,-2.5284;-1.4606,-.0043,-.0716;2.4509,-1.4547,1.1215;-3.6334,-.2024,.8516;-4.626,.2979,-.1675;-4.1872,-1.2561,1.703;-4.6089,1.6455,-.5034;-5.4904,-.5793,-.8118;-5.4452,2.1062,-1.5123;-6.3439,-.0974,-1.7917;-6.3183,1.2397,-2.1553;-4.3513,4.1769,-1.9035;-3.1332,3.6825,-2.3561;-4.4761,5.5018,-1.5108;-2.0351,4.5295,-2.4011;-3.3717,6.3393,-1.5728;-2.1461,5.8573,-2.0108;1.1329,.6912,-.1634;-.5586,-1.8316,-.7992;1.9103,-2.2251,-.7916;-.2192,-1.2999,-3.7281;1.4927,-.8997,-3.6568;.8437,-2.2153,-2.6766;-.8735,1.1285,-3.1559;-.132,1.9144,-1.7575;.8486,1.4981,-3.1534;-3.3192,.612,1.511;-3.946,2.3245,.0178;-5.5099,-1.6306,-.5526;-7.0284,-.7719,-2.2888;-6.9752,1.6133,-2.9308;-3.0322,2.653,-2.6769;-5.4328,5.8739,-1.1657;-1.0864,4.1445,-2.7532;-3.4727,7.3734,-1.2695;-1.285,6.5113,-2.0511; 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 5589.1938627540 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 7.022e-06 Time for diagonalization 0.373 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.322 sec Total time needed 0.702 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:3.7428,-.6044,-1.295;3.0195,.1695,1.9992;.8636,-2.1116,2.0334;3.8345,-2.7936,1.3407;-2.5088,-.7967,.1999;-1.4229,1.1601,.232;-5.4907,3.417,-1.8809;-4.6265,-2.0661,2.3881;.3361,-.2049,-1.9759;1.0228,-.2729,-.6503;-.4035,-.7593,-.7692;2.1325,-1.2424,-.368;.6378,-1.2152,-3.0578;.019,1.1629,-2.5284;-1.4606,-.0043,-.0716;2.4509,-1.4547,1.1215;-3.6334,-.2024,.8516;-4.626,.2979,-.1675;-4.1872,-1.2561,1.703;-4.6089,1.6455,-.5034;-5.4904,-.5793,-.8118;-5.4452,2.1062,-1.5123;-6.3439,-.0974,-1.7917;-6.3183,1.2397,-2.1553;-4.3513,4.1769,-1.9035;-3.1332,3.6825,-2.3561;-4.4761,5.5018,-1.5108;-2.0351,4.5295,-2.4011;-3.3717,6.3393,-1.5728;-2.1461,5.8573,-2.0108;1.1329,.6912,-.1634;-.5586,-1.8316,-.7992;1.9103,-2.2251,-.7916;-.2192,-1.2999,-3.7281;1.4927,-.8997,-3.6568;.8437,-2.2153,-2.6766;-.8735,1.1285,-3.1559;-.132,1.9144,-1.7575;.8486,1.4981,-3.1534;-3.3192,.612,1.511;-3.946,2.3245,.0178;-5.5099,-1.6306,-.5526;-7.0284,-.7719,-2.2888;-6.9752,1.6133,-2.9308;-3.0322,2.653,-2.6769;-5.4328,5.8739,-1.1657;-1.0864,4.1445,-2.7532;-3.4727,7.3734,-1.2695;-1.285,6.5113,-2.0511; 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:3.7428,-.6044,-1.295;3.0195,.1695,1.9992;.8636,-2.1116,2.0334;3.8345,-2.7936,1.3407;-2.5088,-.7967,.1999;-1.4229,1.1601,.232;-5.4907,3.417,-1.8809;-4.6265,-2.0661,2.3881;.3361,-.2049,-1.9759;1.0229,-.2729,-.6503;-.4035,-.7593,-.7692;2.1325,-1.2424,-.368;.6378,-1.2152,-3.0578;.019,1.1629,-2.5284;-1.4606,-.0043,-.0716;2.4509,-1.4547,1.1215;-3.6334,-.2024,.8516;-4.626,.2979,-.1675;-4.1872,-1.2561,1.703;-4.6089,1.6455,-.5034;-5.4904,-.5793,-.8118;-5.4452,2.1062,-1.5123;-6.3439,-.0974,-1.7917;-6.3183,1.2397,-2.1553;-4.3513,4.1769,-1.9035;-3.1332,3.6825,-2.3561;-4.4761,5.5018,-1.5108;-2.0351,4.5295,-2.4011;-3.3717,6.3393,-1.5728;-2.1461,5.8573,-2.0108;1.1329,.6912,-.1634;-.5586,-1.8316,-.7992;1.9103,-2.2251,-.7916;-.2192,-1.2999,-3.7281;1.4927,-.8997,-3.6568;.8437,-2.2153,-2.6766;-.8735,1.1285,-3.1559;-.132,1.9144,-1.7575;.8486,1.4981,-3.1534;-3.3192,.612,1.511;-3.946,2.3245,.0178;-5.5099,-1.6306,-.5526;-7.0284,-.7719,-2.2888;-6.9752,1.6133,-2.9308;-3.0322,2.653,-2.6769;-5.4328,5.8739,-1.1657;-1.0864,4.1445,-2.7532;-3.4727,7.3734,-1.2695;-1.285,6.5113,-2.0511; 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 2598 GEPOL Volume 4356.3156 GEPOL Surface-area 1973.7993 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14515187 5589.19386275 -17016.33901462 -27008.70055168 9992.36153706 -0.02937953 -22834.80437839 11407.65922652 2.00170814 160.999889090740 160.999889090740 321.999778181481 -389.799523848293 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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149.1859 149.2820 150.0111 150.0385 150.2783 150.5262 150.7497 150.9966 151.3658 151.9611 152.2367 152.3691 152.5358 152.7756 153.5175 154.2765 154.6307 154.7998 155.1346 155.6431 155.8825 156.0314 156.3118 156.9585 157.0338 157.1568 157.3187 157.4606 158.0716 159.0340 159.0787 159.8779 159.9677 160.1095 160.1930 160.4711 160.6749 161.5930 162.0094 162.2596 162.5933 163.3185 164.3436 165.0263 167.2070 168.2035 169.3847 170.3145 171.4850 172.4730 172.6429 172.8868 174.2929 175.8320 177.6968 178.6068 179.3393 180.7235 182.3583 185.4056 185.6204 186.7257 187.4572 189.2892 189.4990 192.1987 192.6827 193.8084 195.2327 196.3366 198.8344 202.2353 204.8751 206.5393 206.8351 209.7997 211.4207 211.9236 212.8399 605.0781 618.0945 619.9474 625.5494 627.2281 630.5832 631.6544 631.9409 632.6399 634.1915 634.3866 635.3115 636.7211 636.8341 637.5710 639.8361 641.8685 642.6023 648.2312 651.0650 657.1613 658.0401 876.6535 1200.8555 1213.1176 1214.9334 -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 -0.080022 -0.012204 -0.011034 -0.003068 -0.269003 -0.441098 -0.325795 -0.086161 0.117774 -0.092804 -0.169764 -0.157855 -0.259927 -0.287933 0.420168 0.038159 0.397243 -0.006104 -0.221370 -0.179241 -0.205289 0.276497 -0.124149 -0.230460 0.304315 -0.218104 -0.254962 -0.135633 -0.115153 -0.194001 0.122973 0.118076 0.167032 0.109108 0.098492 0.092950 0.107392 0.091125 0.103011 0.134656 0.145898 0.140533 0.160051 0.147997 0.162014 0.144984 0.165912 0.157353 0.157420 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 35.0122 35.0110 35.0031 8.2690 8.4411 8.3258 7.0862 5.8822 6.0928 6.1698 6.1579 6.2599 6.2879 5.5798 5.9618 5.6028 6.0061 6.2214 6.1792 6.2053 5.7235 6.1241 6.2305 5.6957 6.2181 6.2550 6.1356 6.1152 6.1940 0.8770 0.8819 0.8330 0.8909 0.9015 0.9070 0.8926 0.9089 0.8970 0.8653 0.8541 0.8595 0.8399 0.8520 0.8380 0.8550 0.8341 0.8426 0.8426 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 -0.0122 -0.0110 -0.0031 -0.2690 -0.4411 -0.3258 -0.0862 0.1178 -0.0928 -0.1698 -0.1579 -0.2599 -0.2879 0.4202 0.0382 0.3972 -0.0061 -0.2214 -0.1792 -0.2053 0.2765 -0.1241 -0.2305 0.3043 -0.2181 -0.2550 -0.1356 -0.1152 -0.1940 0.1230 0.1181 0.1670 0.1091 0.0985 0.0930 0.1074 0.0911 0.1030 0.1347 0.1459 0.1405 0.1601 0.1480 0.1620 0.1450 0.1659 0.1574 0.1574 1.1842 1.2209 1.2278 1.2282 2.1269 2.0685 2.0909 3.1106 3.8366 3.7332 3.9281 4.0682 3.9005 3.8995 4.1344 4.3406 3.7453 3.6848 4.0618 3.9097 3.9954 3.7473 3.9137 4.0270 3.7006 3.9187 4.0134 3.8740 3.8852 3.9371 1.0394 1.0242 0.9943 1.0022 1.0062 1.0048 0.9951 1.0143 1.0047 1.0213 1.0173 1.0096 0.9896 1.0054 0.9891 1.0086 0.9859 0.9887 0.9918 1.1842 1.2209 1.2278 1.2282 2.1269 2.0685 2.0909 3.1106 3.8366 3.7332 3.9281 4.0682 3.9005 3.8995 4.1344 4.3406 3.7453 3.6848 4.0618 3.9097 3.9954 3.7473 3.9137 4.0270 3.7006 3.9187 4.0134 3.8740 3.8852 3.9371 1.0394 1.0242 0.9943 1.0022 1.0062 1.0048 0.9951 1.0143 1.0047 1.0213 1.0173 1.0096 0.9896 1.0054 0.9891 1.0086 0.9859 0.9887 0.9918 -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 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