Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 50 51 52 53 O 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.0791,2.8311,-1.235;-1.4623,-1.1029,.2988;-3.57,-1.8115,.1694;3.5941,-.6102,.1927;-1.2855,-2.7585,-2.6261;-2.4509,1.6924,.4601;-2.4694,1.276,1.8897;-3.185,.4171,.8535;-1.2163,1.6958,-.3846;-1.2492,1.5482,-1.8416;-1.2182,.8161,2.5985;-3.3954,2.0393,2.8082;-2.7862,-.9278,.415;-.0307,1.0367,-2.5599;-2.5471,1.3189,-2.5674;-.9924,-2.3935,-.051;.459,-2.5002,.3468;-1.1637,-2.5926,-1.496;1.3414,-1.4678,.0474;.8939,-3.6338,1.0161;2.6643,-1.5695,.4524;2.2278,-3.7322,1.3904;3.1129,-2.7038,1.1219;3.2055,.692,-.0015;2.4682,1.3736,.9589;3.6235,1.3264,-1.161;2.1386,2.7032,.7395;3.2977,2.6615,-1.3613;2.5459,3.3503,-.4204;-3.1368,2.4931,.2019;-4.2653,.5018,.8642;-.2914,1.4172,.117;-.491,.3135,1.9681;-.7191,1.681,3.0404;-1.472,.1353,3.4131;-2.8952,2.9295,3.1949;-3.6931,1.4277,3.6622;-4.3031,2.365,2.2987;.8803,1.2027,-1.9838;.0861,1.5384,-3.5234;-.1181,-.0321,-2.7578;-2.7231,.2481,-2.6883;-2.5099,1.7562,-3.5676;-3.406,1.7434,-2.0491;-1.5661,-3.1755,.4545;.9982,-.5944,-.4922;.2009,-4.4319,1.2496;2.5767,-4.6125,1.9139;4.1492,-2.7729,1.4281;2.1546,.878,1.8698;4.201,.782,-1.8978;1.5611,3.2358,1.484;3.6237,3.1579,-2.2663;2.2847,4.3875,-.5839; 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 1696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 208 Dim 1249 ENuc 2896.0966483243 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 1 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 5.216e-06 Time for diagonalization 0.509 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.409 sec Total time needed 0.934 sec 8 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.0791,2.8311,-1.235;-1.4623,-1.1029,.2988;-3.57,-1.8115,.1694;3.5941,-.6102,.1927;-1.2855,-2.7585,-2.6262;-2.4509,1.6924,.4601;-2.4694,1.276,1.8897;-3.185,.4171,.8535;-1.2163,1.6958,-.3846;-1.2492,1.5482,-1.8416;-1.2182,.8161,2.5985;-3.3954,2.0393,2.8082;-2.7862,-.9278,.415;-.0307,1.0367,-2.5599;-2.5471,1.3189,-2.5674;-.9924,-2.3935,-.051;.459,-2.5002,.3468;-1.1637,-2.5926,-1.496;1.3414,-1.4678,.0474;.8939,-3.6338,1.0161;2.6643,-1.5695,.4524;2.2278,-3.7322,1.3904;3.1129,-2.7038,1.1219;3.2055,.692,-.0015;2.4682,1.3736,.9589;3.6235,1.3264,-1.161;2.1386,2.7032,.7395;3.2977,2.6615,-1.3613;2.5459,3.3503,-.4204;-3.1368,2.4931,.2019;-4.2653,.5018,.8642;-.2914,1.4172,.117;-.491,.3135,1.9681;-.7191,1.681,3.0404;-1.472,.1353,3.4131;-2.8952,2.9295,3.1949;-3.6931,1.4277,3.6622;-4.3031,2.365,2.2987;.8803,1.2028,-1.9838;.0861,1.5384,-3.5234;-.1181,-.0321,-2.7578;-2.7231,.2481,-2.6883;-2.5099,1.7562,-3.5676;-3.406,1.7434,-2.0491;-1.5661,-3.1755,.4545;.9982,-.5944,-.4922;.2009,-4.4319,1.2496;2.5767,-4.6125,1.9139;4.1492,-2.7729,1.4281;2.1546,.878,1.8698;4.201,.782,-1.8978;1.5611,3.2358,1.484;3.6237,3.1579,-2.2663;2.2847,4.3875,-.5839; 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" 366.2610999999997 AuxInfo=1/0/N:11,12,14,15,29,27,28,22,20,25,26,23,19,18,17,24,21,16,6,8,9,13,7,10,5,3,4,2,1/E:(1,2)(3,4)(6,7)(10,11)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2,15.3,16.3,17.3,22.3,25.1,26.1/rA:54nOOO1ON1CCCCCCCC3CCCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s6s7;s1s6;s1s9;s7;s7;s2s3s8;s10;s10;s2;s16;s5s16;s17;s17;s4s19;s20;s21s22;s4;s24;s24;s25;s26;s27s28;s6;s8;s9;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;s16;s19;s20;s22;s23;s25;s26;s27;s28;s29;/rC:-1.0791,2.8311,-1.235;-1.4623,-1.1029,.2988;-3.57,-1.8115,.1694;3.5941,-.6102,.1927;-1.2855,-2.7585,-2.6261;-2.4509,1.6924,.4601;-2.4694,1.276,1.8897;-3.185,.4171,.8535;-1.2163,1.6958,-.3846;-1.2492,1.5482,-1.8416;-1.2182,.8161,2.5985;-3.3954,2.0393,2.8082;-2.7862,-.9278,.415;-.0307,1.0367,-2.5599;-2.5471,1.3189,-2.5674;-.9924,-2.3935,-.051;.459,-2.5002,.3468;-1.1637,-2.5926,-1.496;1.3414,-1.4678,.0474;.8939,-3.6338,1.0161;2.6643,-1.5695,.4524;2.2278,-3.7322,1.3904;3.1129,-2.7038,1.1219;3.2055,.692,-.0015;2.4682,1.3736,.9589;3.6235,1.3264,-1.161;2.1386,2.7032,.7395;3.2977,2.6615,-1.3613;2.5459,3.3503,-.4204;-3.1368,2.4931,.2019;-4.2653,.5018,.8642;-.2914,1.4172,.117;-.491,.3135,1.9681;-.7191,1.681,3.0404;-1.472,.1353,3.4131;-2.8952,2.9295,3.1949;-3.6931,1.4277,3.6622;-4.3031,2.365,2.2987;.8803,1.2027,-1.9838;.0861,1.5384,-3.5234;-.1181,-.0321,-2.7578;-2.7231,.2481,-2.6883;-2.5099,1.7562,-3.5676;-3.406,1.7434,-2.0491;-1.5661,-3.1755,.4545;.9982,-.5944,-.4922;.2009,-4.4319,1.2496;2.5767,-4.6125,1.9139;4.1492,-2.7729,1.4281;2.1546,.878,1.8698;4.201,.782,-1.8978;1.5611,3.2358,1.484;3.6237,3.1579,-2.2663;2.2847,4.3875,-.5839; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O N C H 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 3179 GEPOL Volume 2757.2167 GEPOL Surface-area 1554.9632 Calculating surface distance matrix done! ( 0.3s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.6s -1285.32632380 2896.09664832 -4181.42297213 -7505.43499979 3324.01202767 -0.03696643 -2565.00454652 1279.67822272 2.00441369 103.999912085069 103.999912085069 207.999824170138 -124.710557838187 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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169.3684 169.9827 170.6524 171.4972 172.4498 172.7092 172.8852 173.1317 174.2774 175.1841 176.2351 177.1746 177.3302 179.1768 181.3746 181.9013 185.6033 186.2379 187.3409 187.7748 188.1672 188.6640 189.8825 191.5157 191.9384 193.6448 193.8306 194.8036 195.9395 196.2306 196.4404 199.2902 201.7541 202.7670 206.4447 206.7366 207.7631 620.9837 624.3832 625.2636 625.4493 631.0893 632.3066 632.5871 633.3818 634.2641 634.9442 635.7230 636.2236 636.9608 637.4399 637.9821 642.1917 643.4218 643.6996 647.9340 648.3411 651.0906 652.0778 657.6414 658.4475 878.5034 1199.4604 1208.9784 1214.0412 1215.5240 -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 50 51 52 53 O 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 C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.468283 -0.264359 -0.444271 -0.325237 -0.089583 -0.085516 0.105802 -0.141145 0.229089 0.181500 -0.265175 -0.261148 0.406986 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