Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 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 49 Cl F F F O O O O O O N N 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 1 2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.185,-3.0274,-.4115;-6.1491,2.1596,-.331;-6.8642,.495,-1.4747;-6.8589,.3791,.6631;2.1708,1.2254,-.0299;4.1551,1.0931,1.7357;-2.0691,-.3018,1.7185;-2.5292,-1.3493,-2.6606;5.5147,2.19,.3345;3.6564,-.199,-.8897;-2.287,-.7939,-.4767;-3.9873,.3384,.688;3.1296,2.2998,-.0117;-.961,-1.3211,-.4736;-4.7725,.2518,-.434;-2.742,-.259,.7142;2.4951,3.3817,.855;3.3904,2.8232,-1.4133;1.4188,-.9287,-.4844;.1095,-.4511,-.4915;-3.0115,-.8598,-1.6614;-4.3439,-.3163,-1.5714;4.417,1.8356,.6734;-.7549,-2.689,-.4531;2.5428,.0434,-.5028;1.6173,-2.3124,-.4656;-4.3998,.9767,1.9415;.5365,-3.1817,-.45;-6.1745,.826,-.3897;5.2627,.5662,2.4873;5.8574,-.6219,1.8086;7.1366,-.7073,1.4707;3.1876,4.2143,.9762;1.5932,3.7649,.3767;2.2304,3.0108,1.8449;3.9973,3.7265,-1.3679;3.9031,2.1073,-2.0525;2.4434,3.0908,-1.8829;-.0783,.6133,-.522;-4.9627,-.3809,-2.4522;-1.5926,-3.3736,-.4313;-3.5239,1.3922,2.4267;-5.0744,1.803,1.7578;-4.8658,.2588,2.6137;.7025,-4.2498,-.4267;4.8235,.2829,3.4441;6.0078,1.3415,2.6735;5.1863,-1.4537,1.6184;7.5385,-1.6013,1.0111;7.8318,.1059,1.6444; 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 1768 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1255 ENuc 3521.2234677704 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 6.207e-06 Time for diagonalization 0.550 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.274 sec Total time needed 0.831 sec 17 9 9 9 8 8 8 8 8 8 7 7 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 1 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.185,-3.0274,-.4115;-6.1491,2.1596,-.331;-6.8642,.495,-1.4747;-6.8589,.3791,.6631;2.1708,1.2254,-.0299;4.1551,1.0931,1.7357;-2.0691,-.3018,1.7185;-2.5292,-1.3493,-2.6606;5.5147,2.19,.3345;3.6564,-.199,-.8897;-2.287,-.7939,-.4767;-3.9873,.3384,.688;3.1296,2.2998,-.0117;-.961,-1.3211,-.4736;-4.7725,.2518,-.434;-2.742,-.259,.7142;2.4951,3.3817,.855;3.3904,2.8232,-1.4133;1.4188,-.9287,-.4844;.1095,-.4511,-.4915;-3.0115,-.8598,-1.6614;-4.3439,-.3163,-1.5714;4.417,1.8356,.6734;-.7549,-2.689,-.4531;2.5428,.0434,-.5028;1.6173,-2.3124,-.4656;-4.3998,.9767,1.9415;.5365,-3.1817,-.45;-6.1745,.826,-.3897;5.2627,.5662,2.4873;5.8574,-.6219,1.8086;7.1366,-.7073,1.4707;3.1876,4.2143,.9762;1.5932,3.7649,.3767;2.2304,3.0108,1.8449;3.9973,3.7265,-1.3679;3.9031,2.1073,-2.0525;2.4434,3.0908,-1.8829;-.0783,.6133,-.522;-4.9627,-.3809,-2.4522;-1.5926,-3.3736,-.4313;-3.5239,1.3922,2.4267;-5.0744,1.803,1.7579;-4.8658,.2588,2.6137;.7025,-4.2498,-.4267;4.8235,.2829,3.4441;6.0078,1.3415,2.6735;5.1863,-1.4537,1.6184;7.5385,-1.6013,1.0111;7.8318,.1059,1.6444; 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" 456.67200959999974 AuxInfo=1/0/N:32,17,18,27,31,24,28,30,20,22,14,19,26,15,21,25,23,16,13,29,1,2,3,4,12,11,8,10,9,7,6,5/E:(2,3)(22,23,24)/CRV:1.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,27.1,28.1,29.1,30.1/rA:50nClFFFOOO1O1O1O1NNCC3C3C3CCC3C3C3C3C3C3C3C3CC3CCC3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s5;s11;s12;s7s11s12;s13;s13;;s14s19;s8s11;s15s21;s6s9s13;s14;s5s10s19;s1s19;s12;s24s26;s2s3s4s15;s6;s30;s31;s17;s17;s17;s18;s18;s18;s20;s22;s24;s27;s27;s27;s28;s30;s30;s31;s32;s32;/rC:3.185,-3.0274,-.4115;-6.1491,2.1596,-.331;-6.8642,.495,-1.4747;-6.8589,.3791,.6631;2.1708,1.2254,-.0299;4.1551,1.0931,1.7357;-2.0691,-.3018,1.7185;-2.5292,-1.3493,-2.6606;5.5147,2.19,.3345;3.6564,-.199,-.8897;-2.287,-.7939,-.4767;-3.9873,.3384,.688;3.1296,2.2998,-.0117;-.961,-1.3211,-.4736;-4.7725,.2518,-.434;-2.742,-.259,.7142;2.4951,3.3817,.855;3.3904,2.8232,-1.4133;1.4188,-.9287,-.4844;.1095,-.4511,-.4915;-3.0115,-.8598,-1.6614;-4.3439,-.3163,-1.5714;4.417,1.8356,.6734;-.7549,-2.689,-.4531;2.5428,.0434,-.5028;1.6173,-2.3124,-.4656;-4.3998,.9767,1.9415;.5365,-3.1817,-.45;-6.1745,.826,-.3897;5.2627,.5662,2.4873;5.8574,-.6219,1.8086;7.1366,-.7073,1.4707;3.1876,4.2143,.9762;1.5932,3.7649,.3767;2.2304,3.0108,1.8449;3.9973,3.7265,-1.3679;3.9031,2.1073,-2.0525;2.4434,3.0908,-1.8829;-.0783,.6133,-.522;-4.9627,-.3809,-2.4522;-1.5926,-3.3736,-.4313;-3.5239,1.3922,2.4267;-5.0744,1.803,1.7578;-4.8658,.2588,2.6137;.7025,-4.2498,-.4267;4.8235,.2829,3.4441;6.0078,1.3415,2.6735;5.1863,-1.4537,1.6184;7.5385,-1.6013,1.0111;7.8318,.1059,1.6444; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 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 2879 GEPOL Volume 2970.5390 GEPOL Surface-area 1644.7311 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -2093.81523762 3521.22346777 -5615.03870539 -9879.88508774 4264.84638235 -0.04888737 -4180.64696233 2086.83172471 2.00334647 121.999864633460 121.999864633460 243.999729266921 -168.849982822681 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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26.1595 26.3314 26.3727 26.4459 26.6059 26.8051 26.9597 27.0986 27.1696 27.2659 27.5329 27.6850 27.8096 27.8787 28.0290 28.1286 28.2492 28.3541 28.4353 28.5360 28.7176 28.8047 28.9522 29.1474 29.1942 29.3411 29.4464 29.7272 29.8262 29.9328 29.9647 30.0775 30.3351 30.4541 30.5236 30.6702 30.7181 30.9007 30.9894 31.1052 31.1906 31.3002 31.5020 31.7941 31.8935 32.0168 32.0776 32.2119 32.3205 32.5103 32.6882 32.7891 32.9506 33.0353 33.1034 33.2459 33.4503 33.5856 33.7102 33.7884 34.0659 34.0723 34.2989 34.4481 34.5257 34.6409 34.8562 35.0310 35.2220 35.3911 35.5069 35.5981 35.6762 35.8104 35.9124 36.2428 36.3607 36.4593 36.5936 36.8436 36.9760 37.1067 37.3763 37.4449 37.5194 37.5558 37.8134 37.8884 37.9873 38.1968 38.3853 38.4495 38.6114 38.6751 38.8409 39.1416 39.2784 39.4021 39.7335 39.8074 39.9461 40.0108 40.0960 40.4013 40.5056 40.6674 40.7421 41.0022 41.1053 41.1980 41.2992 41.5029 41.5880 41.7600 41.9049 42.1031 42.1721 42.2214 42.4730 42.6016 42.7841 42.8667 42.9676 43.0831 43.3099 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191.2720 191.8944 192.2100 192.8817 193.2493 194.0776 194.2145 194.3366 194.4667 195.3081 195.8346 195.9103 196.0244 196.5482 196.8689 198.2540 199.0151 199.6849 201.0283 202.6437 202.9985 204.5052 204.8444 205.9005 206.8117 207.2450 208.2714 209.1324 210.0385 222.3589 223.6755 223.8452 227.4522 227.8295 228.4433 228.7958 230.1739 232.3469 233.3273 235.2435 238.8817 240.7914 241.5350 244.1628 245.8103 246.8242 247.1958 250.1443 251.1352 295.8101 298.9979 313.2772 616.0537 623.1251 623.5475 625.7719 626.9157 628.4867 632.0319 634.2833 636.2247 636.6068 637.6206 642.2781 643.6942 644.4899 645.8656 646.4907 647.2908 649.8636 650.5228 653.9541 716.0640 902.9467 907.5844 1199.4801 1199.7706 1200.2752 1201.7910 1210.5238 1214.2854 1558.5355 1559.8426 1565.0792 -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 49 Cl F F F O O O O O O N N 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 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3.9957 4.4217 3.8403 3.8046 3.9446 1.0051 1.0023 1.0142 1.0085 1.0150 1.0038 1.0328 1.0219 1.0028 1.0077 1.0098 0.9881 1.0121 0.9950 1.0100 1.0147 1.0017 1.0079 1.2651 1.1440 1.1527 1.1498 2.1518 2.1461 2.0510 2.0489 2.0900 2.0785 3.1214 3.3635 3.7806 3.6547 3.9718 4.2289 3.9213 3.9413 3.6582 4.1305 4.2142 3.8722 4.2253 4.1194 4.1679 3.9819 3.8663 3.9957 4.4217 3.8403 3.8046 3.9446 1.0051 1.0023 1.0142 1.0085 1.0150 1.0038 1.0328 1.0219 1.0028 1.0077 1.0098 0.9881 1.0121 0.9950 1.0100 1.0147 1.0017 1.0079 -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 -0.0000 1.1218 1.1261 1.1502 1.1317 0.8578 1.1927 1.1995 0.8659 1.8950 1.8960 1.9789 1.9043 0.7915 1.1569 1.0993 1.2150 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