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:3.3899,-3.5395,-1.4278;-5.6095,2.0693,-.1799;-6.557,.1711,.1064;-5.5943,1.1671,1.7637;2.9278,-.2223,1.1076;2.6516,2.0292,-.1771;-2.286,-2.4978,1.2317;-1.3614,.57,-1.9677;4.8008,2.5833,.126;3.9442,-.5828,-.8544;-1.839,-.9857,-.3866;-3.8754,-.9369,.7896;3.8329,.8362,1.4777;-.5794,-1.6164,-.6168;-4.1972,.219,.1241;-2.6458,-1.536,.5922;5.2262,.3097,1.7731;3.2154,1.4607,2.7248;1.8173,-1.5565,-.4379;.572,-1.0002,-.1667;-2.134,.1518,-1.1313;-3.3953,.7658,-.8017;3.843,1.9037,.3814;-.5119,-2.8112,-1.3117;3.0264,-.7617,-.0977;1.8782,-2.7667,-1.1251;-4.7276,-1.5644,1.8038;.7194,-3.3988,-1.547;-5.5032,.9106,.4583;2.4607,3.0468,-1.1764;2.2719,4.3867,-.5492;3.0044,5.4482,-.8563;5.8369,1.0991,2.2091;5.1628,-.4948,2.5061;5.7404,-.065,.8913;3.8064,2.3186,3.044;2.1929,1.7955,2.5499;3.2081,.7374,3.5409;.501,-.065,.3727;-3.6523,1.6737,-1.3236;-1.4129,-3.2902,-1.6718;-5.7761,-1.4451,1.5624;-4.5298,-2.63,1.8154;-4.5246,-1.16,2.7935;.7741,-4.3429,-2.071;1.5561,2.7351,-1.6997;3.2853,3.0435,-1.8913;1.4636,4.4703,.1711;2.8166,6.413,-.4027;3.8225,5.3935,-1.5651; 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 3549.7935238612 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 6.326e-06 Time for diagonalization 0.546 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.272 sec Total time needed 0.825 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:3.3899,-3.5395,-1.4278;-5.6095,2.0693,-.1799;-6.557,.1711,.1064;-5.5943,1.1671,1.7637;2.9278,-.2223,1.1076;2.6516,2.0292,-.1771;-2.286,-2.4978,1.2317;-1.3614,.57,-1.9677;4.8008,2.5833,.126;3.9442,-.5828,-.8544;-1.839,-.9857,-.3866;-3.8754,-.9369,.7896;3.8328,.8362,1.4777;-.5794,-1.6164,-.6168;-4.1972,.219,.1241;-2.6458,-1.536,.5922;5.2262,.3097,1.7731;3.2154,1.4607,2.7248;1.8173,-1.5565,-.4379;.572,-1.0002,-.1667;-2.134,.1518,-1.1313;-3.3953,.7658,-.8017;3.843,1.9037,.3814;-.5119,-2.8112,-1.3117;3.0264,-.7617,-.0977;1.8782,-2.7667,-1.1251;-4.7276,-1.5644,1.8038;.7194,-3.3988,-1.547;-5.5032,.9106,.4583;2.4607,3.0468,-1.1764;2.2719,4.3867,-.5492;3.0044,5.4482,-.8563;5.8369,1.0991,2.2091;5.1628,-.4948,2.5061;5.7404,-.065,.8913;3.8064,2.3186,3.044;2.1929,1.7955,2.5499;3.2081,.7374,3.5409;.501,-.065,.3727;-3.6523,1.6737,-1.3236;-1.4129,-3.2902,-1.6718;-5.7761,-1.4451,1.5624;-4.5298,-2.63,1.8154;-4.5246,-1.16,2.7935;.7741,-4.3429,-2.071;1.5561,2.7351,-1.6997;3.2853,3.0435,-1.8913;1.4636,4.4703,.1711;2.8166,6.413,-.4027;3.8225,5.3935,-1.5651; 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:3.3899,-3.5395,-1.4278;-5.6095,2.0693,-.1799;-6.557,.1711,.1064;-5.5943,1.1671,1.7637;2.9278,-.2223,1.1076;2.6516,2.0292,-.1771;-2.286,-2.4978,1.2317;-1.3614,.57,-1.9677;4.8008,2.5833,.126;3.9442,-.5828,-.8544;-1.839,-.9857,-.3866;-3.8754,-.9369,.7896;3.8329,.8362,1.4777;-.5794,-1.6164,-.6168;-4.1972,.219,.1241;-2.6458,-1.536,.5922;5.2262,.3097,1.7731;3.2154,1.4607,2.7248;1.8173,-1.5565,-.4379;.572,-1.0002,-.1667;-2.134,.1518,-1.1313;-3.3953,.7658,-.8017;3.843,1.9037,.3814;-.5119,-2.8112,-1.3117;3.0264,-.7617,-.0977;1.8782,-2.7667,-1.1251;-4.7276,-1.5644,1.8038;.7194,-3.3988,-1.547;-5.5032,.9106,.4583;2.4607,3.0468,-1.1764;2.2719,4.3867,-.5492;3.0044,5.4482,-.8563;5.8369,1.0991,2.2091;5.1628,-.4948,2.5061;5.7404,-.065,.8913;3.8064,2.3186,3.044;2.1929,1.7955,2.5499;3.2081,.7374,3.5409;.501,-.065,.3727;-3.6523,1.6737,-1.3236;-1.4129,-3.2902,-1.6718;-5.7761,-1.4451,1.5624;-4.5298,-2.63,1.8154;-4.5246,-1.16,2.7935;.7741,-4.3429,-2.071;1.5561,2.7351,-1.6997;3.2853,3.0435,-1.8913;1.4636,4.4703,.1711;2.8166,6.413,-.4027;3.8225,5.3935,-1.5651; 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 2902 GEPOL Volume 2976.4276 GEPOL Surface-area 1663.1801 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s -2093.81501274 3549.79352386 -5643.60853660 -9936.73005094 4293.12151435 -0.04724203 -4180.65087918 2086.83586644 2.00334437 122.000168385207 122.000168385207 244.000336770413 -168.848134014101 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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191.0470 191.8907 192.0627 192.1869 192.9289 194.0145 194.2347 194.3082 194.9507 195.3205 195.7687 195.8160 195.8973 196.2675 196.5513 198.2478 198.4995 199.0494 201.1198 202.6463 203.0061 204.3604 204.8784 205.3022 206.7772 207.1493 208.0935 209.0658 210.0774 222.0134 223.5976 223.9198 227.4876 227.6425 228.5590 228.7964 230.0567 232.2964 233.3347 235.2460 238.9470 240.7660 241.5784 244.2091 245.8375 246.8429 247.1689 250.1226 251.1856 295.0610 298.0743 313.1314 615.3281 622.8771 623.5142 625.8307 626.7411 628.0137 631.9990 634.2082 636.4859 636.8580 637.7163 642.2105 643.5499 644.2568 645.6958 646.5965 647.4436 649.8871 650.4482 653.3545 715.2717 902.9378 907.3226 1199.3256 1199.9563 1200.3603 1201.2371 1210.6179 1214.1448 1558.6221 1559.8077 1565.0913 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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