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:-4.5156,1.5532,-1.3383;-1.1078,-.6416,-.4189;-.948,-.9792,1.7798;3.9048,-.624,.1966;-1.2084,-2.3698,-3.2088;-2.532,1.8838,.0919;-1.1143,2.3368,.1244;-1.5453,1.1781,1.0162;-3.1613,1.197,-1.08;-4.2379,.2149,-.9263;-.1883,2.157,-1.0536;-.834,3.6172,.8777;-1.1707,-.2344,.8586;-4.4502,-.8307,-1.9875;-4.7348,-.1709,.4413;-.7455,-1.9864,-.6654;.7054,-2.2975,-.3555;-1.0102,-2.1881,-2.0924;1.6452,-1.2818,-.2885;1.0762,-3.6184,-.1406;2.9509,-1.5903,.069;2.3985,-3.9166,.1501;3.3394,-2.9058,.2757;3.584,.5826,.761;4.2161,1.7037,.2427;2.7119,.6949,1.8392;3.9771,2.9472,.8105;2.4747,1.9467,2.3884;3.1022,3.0765,1.88;-3.2323,2.5089,.637;-1.6418,1.4273,2.0662;-2.5525,1.1291,-1.9799;-.3953,1.2902,-1.6741;-.2555,3.0361,-1.6977;.8474,2.0845,-.7152;.1958,3.6397,1.2391;-1.4935,3.7395,1.7376;-.9765,4.4805,.2247;-3.9917,-.5528,-2.937;-5.5168,-.991,-2.1594;-4.0251,-1.7855,-1.6753;-4.6599,.6411,1.1633;-4.1625,-1.017,.8259;-5.7808,-.481,.3952;-1.3931,-2.6752,-.1108;1.3703,-.2536,-.4867;.3379,-4.409,-.1941;2.6956,-4.9444,.311;4.3646,-3.1332,.5393;4.8954,1.6004,-.5944;2.2196,-.1753,2.2551;4.4752,3.8189,.4061;1.7951,2.0338,3.2266;2.9133,4.0481,2.3174; 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 2846.0423986851 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 5.594e-06 Time for diagonalization 0.543 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.541 sec Total time needed 1.103 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:-4.5156,1.5532,-1.3383;-1.1078,-.6416,-.4189;-.948,-.9792,1.7798;3.9048,-.624,.1966;-1.2084,-2.3698,-3.2088;-2.532,1.8838,.0919;-1.1143,2.3368,.1244;-1.5453,1.1781,1.0162;-3.1613,1.197,-1.08;-4.2379,.2149,-.9263;-.1883,2.157,-1.0536;-.834,3.6172,.8777;-1.1707,-.2344,.8586;-4.4502,-.8307,-1.9875;-4.7348,-.1709,.4413;-.7455,-1.9864,-.6654;.7054,-2.2975,-.3555;-1.0102,-2.1881,-2.0924;1.6452,-1.2818,-.2885;1.0762,-3.6184,-.1406;2.9509,-1.5903,.069;2.3985,-3.9166,.1501;3.3394,-2.9058,.2757;3.584,.5826,.761;4.2161,1.7037,.2427;2.7119,.6949,1.8392;3.9771,2.9472,.8105;2.4747,1.9467,2.3884;3.1022,3.0765,1.88;-3.2323,2.5089,.637;-1.6418,1.4273,2.0662;-2.5525,1.1291,-1.9799;-.3953,1.2902,-1.6741;-.2555,3.0361,-1.6976;.8474,2.0845,-.7152;.1958,3.6397,1.2391;-1.4935,3.7395,1.7376;-.9765,4.4805,.2247;-3.9917,-.5528,-2.937;-5.5168,-.991,-2.1594;-4.0251,-1.7855,-1.6753;-4.6599,.6411,1.1633;-4.1625,-1.017,.8259;-5.7808,-.481,.3952;-1.3931,-2.6752,-.1108;1.3703,-.2536,-.4867;.3379,-4.409,-.1941;2.6956,-4.9444,.311;4.3646,-3.1332,.5393;4.8954,1.6004,-.5944;2.2196,-.1753,2.2551;4.4752,3.8189,.4061;1.7951,2.0338,3.2266;2.9133,4.0481,2.3174; 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:-4.5156,1.5532,-1.3383;-1.1078,-.6416,-.4189;-.948,-.9792,1.7798;3.9048,-.624,.1966;-1.2084,-2.3698,-3.2088;-2.532,1.8838,.0919;-1.1143,2.3368,.1244;-1.5453,1.1781,1.0162;-3.1613,1.197,-1.08;-4.2379,.2149,-.9263;-.1883,2.157,-1.0536;-.834,3.6172,.8777;-1.1707,-.2344,.8586;-4.4502,-.8307,-1.9875;-4.7348,-.1709,.4413;-.7455,-1.9864,-.6654;.7054,-2.2975,-.3555;-1.0102,-2.1881,-2.0924;1.6452,-1.2818,-.2885;1.0762,-3.6184,-.1406;2.9509,-1.5903,.069;2.3985,-3.9166,.1501;3.3394,-2.9058,.2757;3.584,.5826,.761;4.2161,1.7037,.2427;2.7119,.6949,1.8392;3.9771,2.9472,.8105;2.4747,1.9467,2.3884;3.1022,3.0765,1.88;-3.2323,2.5089,.637;-1.6418,1.4273,2.0662;-2.5525,1.1291,-1.9799;-.3953,1.2902,-1.6741;-.2555,3.0361,-1.6977;.8474,2.0845,-.7152;.1958,3.6397,1.2391;-1.4935,3.7395,1.7376;-.9765,4.4805,.2247;-3.9917,-.5528,-2.937;-5.5168,-.991,-2.1594;-4.0251,-1.7855,-1.6753;-4.6599,.6411,1.1633;-4.1625,-1.017,.8259;-5.7808,-.481,.3952;-1.3931,-2.6752,-.1108;1.3703,-.2536,-.4867;.3379,-4.409,-.1941;2.6956,-4.9444,.311;4.3646,-3.1332,.5393;4.8954,1.6004,-.5944;2.2196,-.1753,2.2551;4.4752,3.8189,.4061;1.7951,2.0338,3.2266;2.9133,4.0481,2.3174; 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 3197 GEPOL Volume 2744.7326 GEPOL Surface-area 1564.0272 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1285.32442972 2846.04239869 -4131.36682840 -7405.25581245 3273.88898405 -0.03676253 -2564.99644835 1279.67201864 2.00441708 104.000254385407 104.000254385407 208.000508770814 -124.708588395587 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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102.2914 102.3569 102.6327 102.8512 102.8899 103.0278 103.2581 103.4893 103.8457 103.9530 103.9951 104.1228 104.4278 104.4622 104.7704 104.8351 105.0147 105.1398 105.2333 105.3150 105.4855 105.5454 105.7277 105.7738 105.8139 105.9435 106.1124 106.2508 106.3893 106.4928 106.5722 106.7883 106.9329 107.1981 107.2011 107.4508 107.5176 107.6269 107.8473 108.1023 108.2196 108.3017 108.5138 108.5329 108.7093 108.9515 109.1205 109.3055 109.3580 109.4984 109.5777 109.6809 109.8104 109.9471 109.9811 110.2121 110.2854 110.4332 110.6142 110.6639 110.8113 111.0493 111.2507 111.3804 111.4595 111.7510 111.7757 111.8386 112.1437 112.2284 112.3352 112.4483 112.7898 112.8043 112.9226 113.2485 113.3034 113.4408 113.6421 113.7322 113.9432 114.2579 114.3052 114.5255 114.5603 114.6644 114.7608 114.8290 114.9406 115.2951 115.3778 115.6048 115.6358 115.7716 115.9611 116.0479 116.0812 116.2916 116.4098 116.6162 116.8312 116.8757 117.0550 117.1669 117.2503 117.3561 117.5194 117.6155 117.7781 117.8422 118.0128 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