Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 Cl 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 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 H H 1 2 2 2 2 2 3 3 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 5 5 5 5 5 5 5 5 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-6.2307,-1.1485,-.861;.9135,-1.1241,-1.2555;4.7529,.8806,-2.3131;-2.3358,-1.3602,4.0276;4.4408,1.7316,-.2465;-.952,.2696,3.3998;.297,-.4813,.8166;2.7202,.8787,-1.466;1.7031,1.0101,-.4582;.7339,2.1833,-.7308;-.5436,-1.6262,1.0754;.9425,-.3078,-.346;-.0656,1.9999,-2.0149;1.4894,3.5062,-.7461;-.5776,-1.951,2.577;-1.9518,-1.4717,.5355;4.0076,1.2102,-1.2565;-2.5383,-.2277,.3364;-2.7085,-2.6131,.2873;-1.2918,-.8912,3.3712;-3.8533,-.1204,-.0957;-4.0218,-2.5246,-.143;6.157,1.2062,-2.2984;-4.5859,-1.2717,-.3279;6.3604,2.6491,-2.7156;6.826,.2293,-3.2408;-3.0992,-.4358,4.8053;2.1974,1.2045,.4964;.0331,2.2094,.1105;-.0865,-2.4898,.589;.352,.2404,1.5209;-.6961,1.1095,-1.9981;.5861,1.9334,-2.8886;-.7253,2.8545,-2.1719;2.0571,3.6616,.1727;.7919,4.3392,-.8454;2.1839,3.5642,-1.5862;2.4804,.39,-2.3161;-1.0537,-2.9205,2.7133;.4465,-2.0328,2.9507;-1.9764,.6811,.5107;-2.268,-3.5932,.4288;-4.2953,.8554,-.2466;-4.5945,-3.4221,-.3341;6.5485,1.0543,-1.2901;5.985,2.8247,-3.7254;7.4245,2.8888,-2.7085;5.865,3.3443,-2.0374;7.9015,.4079,-3.2492;6.6655,-.8024,-2.9257;6.4609,.3399,-4.2634;-3.9016,-1.0157,5.2535;-2.4975,.0153,5.5945;-3.5279,.3484,4.1805; 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 1622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 1226 ENuc 2705.8791669392 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 6.441e-06 Time for diagonalization 0.527 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.254 sec Total time needed 0.788 sec 17 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 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 1 1 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-6.2307,-1.1485,-.861;.9135,-1.1241,-1.2555;4.7529,.8806,-2.3131;-2.3358,-1.3602,4.0276;4.4408,1.7317,-.2465;-.952,.2696,3.3998;.297,-.4813,.8166;2.7202,.8787,-1.466;1.7031,1.0101,-.4582;.7339,2.1833,-.7308;-.5436,-1.6262,1.0754;.9425,-.3078,-.346;-.0656,1.9999,-2.0149;1.4894,3.5062,-.7461;-.5776,-1.951,2.577;-1.9518,-1.4717,.5355;4.0076,1.2102,-1.2565;-2.5383,-.2277,.3364;-2.7085,-2.6131,.2873;-1.2918,-.8912,3.3712;-3.8533,-.1204,-.0957;-4.0218,-2.5246,-.143;6.157,1.2062,-2.2984;-4.5859,-1.2717,-.3279;6.3604,2.6491,-2.7156;6.826,.2293,-3.2408;-3.0992,-.4358,4.8053;2.1974,1.2045,.4964;.0331,2.2094,.1105;-.0865,-2.4898,.589;.352,.2404,1.5209;-.6961,1.1095,-1.9981;.5861,1.9334,-2.8886;-.7253,2.8545,-2.1719;2.0571,3.6616,.1727;.7919,4.3392,-.8454;2.1839,3.5642,-1.5862;2.4804,.39,-2.3161;-1.0537,-2.9205,2.7133;.4465,-2.0328,2.9507;-1.9764,.6811,.5107;-2.268,-3.5932,.4288;-4.2953,.8554,-.2466;-4.5945,-3.4221,-.3341;6.5485,1.0543,-1.2901;5.985,2.8247,-3.7254;7.4245,2.8888,-2.7085;5.865,3.3443,-2.0374;7.9015,.4079,-3.2492;6.6655,-.8024,-2.9257;6.4609,.3399,-4.2634;-3.9016,-1.0157,5.2535;-2.4975,.0153,5.5945;-3.5279,.3484,4.1805; 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" 371.6666999999997 AuxInfo=1/0/N:13,14,25,26,27,18,19,21,22,15,10,23,16,24,11,20,9,12,17,1,7,8,6,2,5,4,3/E:(1,2)(3,4)(6,7)(8,9)/CRV:6.3,7.3,8.3,9.3,13.3,14.3,16.3,18.3,19.3,23.1,24.1,25.1/rA:54nClO1OOO1O1NNCCCC3CCCC3C3C3C3C3C3C3CC3CCCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s9;s7;s2s7s9;s10;s10;s11;s11;s3s5s8;s16;s16;s4s6s15;s18;s19;s3;s1s21s22;s23;s23;s4;s9;s10;s11;s7;s13;s13;s13;s14;s14;s14;s8;s15;s15;s18;s19;s21;s22;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:-6.2307,-1.1485,-.861;.9135,-1.1241,-1.2555;4.7529,.8806,-2.3131;-2.3358,-1.3602,4.0276;4.4408,1.7316,-.2465;-.952,.2696,3.3998;.297,-.4813,.8166;2.7202,.8787,-1.466;1.7031,1.0101,-.4582;.7339,2.1833,-.7308;-.5436,-1.6262,1.0754;.9425,-.3078,-.346;-.0656,1.9999,-2.0149;1.4894,3.5062,-.7461;-.5776,-1.951,2.577;-1.9518,-1.4717,.5355;4.0076,1.2102,-1.2565;-2.5383,-.2277,.3364;-2.7085,-2.6131,.2873;-1.2918,-.8912,3.3712;-3.8533,-.1204,-.0957;-4.0218,-2.5246,-.143;6.157,1.2062,-2.2984;-4.5859,-1.2717,-.3279;6.3604,2.6491,-2.7156;6.826,.2293,-3.2408;-3.0992,-.4358,4.8053;2.1974,1.2045,.4964;.0331,2.2094,.1105;-.0865,-2.4898,.589;.352,.2404,1.5209;-.6961,1.1095,-1.9981;.5861,1.9334,-2.8886;-.7253,2.8545,-2.1719;2.0571,3.6616,.1727;.7919,4.3392,-.8454;2.1839,3.5642,-1.5862;2.4804,.39,-2.3161;-1.0537,-2.9205,2.7133;.4465,-2.0328,2.9507;-1.9764,.6811,.5107;-2.268,-3.5932,.4288;-4.2953,.8554,-.2466;-4.5945,-3.4221,-.3341;6.5485,1.0543,-1.2901;5.985,2.8247,-3.7254;7.4245,2.8888,-2.7085;5.865,3.3443,-2.0374;7.9015,.4079,-3.2492;6.6655,-.8024,-2.9257;6.4609,.3399,-4.2634;-3.9016,-1.0157,5.2535;-2.4975,.0153,5.5945;-3.5279,.3484,4.1805; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl O N C H 2.3800 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 3147 GEPOL Volume 2820.9923 GEPOL Surface-area 1612.9369 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.8s) Overall time for CPCM initialization 1.0s -1686.36761420 2705.87916694 -4392.24678114 -7687.54881445 3295.30203331 -0.04301914 -3366.69218234 1680.32456814 2.00359636 105.999984947090 105.999984947090 211.999969894181 -138.342487828726 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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35.0187 35.1542 35.1748 35.3189 35.5558 35.6867 36.0122 36.1414 36.2526 36.3713 36.4738 36.7177 36.8510 37.0318 37.1185 37.2161 37.3792 37.5765 37.6974 37.7527 37.7805 37.9657 38.0624 38.1455 38.3005 38.4655 38.6542 38.7295 38.9166 39.0412 39.1924 39.3388 39.3778 39.4445 39.5471 39.5667 39.7762 39.8961 39.9840 40.0707 40.3744 40.4147 40.5673 40.6792 40.8335 40.9879 41.1287 41.2976 41.3605 41.5188 41.6572 41.7766 41.9094 42.0046 42.0538 42.3525 42.4182 42.4536 42.5270 42.6752 42.7143 42.8386 42.9136 43.0349 43.2235 43.3007 43.4077 43.4720 43.6397 43.8229 43.9066 44.1105 44.1952 44.3348 44.4598 44.5735 44.6246 44.7497 44.9847 45.0722 45.3401 45.4067 45.5140 45.5329 45.6316 45.7828 45.9594 46.0152 46.1731 46.3113 46.4938 46.6697 46.7758 46.9774 47.1056 47.1676 47.4970 47.6279 47.7438 47.8289 47.9549 48.0465 48.2751 48.3857 48.5929 48.7999 48.9685 49.2032 49.2699 49.4021 49.6902 50.0236 50.1420 50.1796 50.4546 50.7294 50.8957 51.0266 51.3539 51.4997 51.6403 51.8115 51.9628 52.0604 52.2733 52.6102 52.6996 52.8421 53.2779 53.4239 53.4992 53.8422 53.8761 54.1991 54.4276 54.6617 54.7200 54.9717 55.2766 55.3400 55.9427 56.0731 56.4729 56.6485 56.8353 56.9044 56.9782 57.1317 57.3218 57.5771 57.7732 57.8971 58.0729 58.3137 58.5857 58.8765 58.9573 59.0219 59.1787 59.4693 59.6161 59.7430 59.8768 59.9675 60.0839 60.3031 60.4464 60.6184 60.7177 61.2885 61.3197 61.4969 61.9519 62.1659 62.2250 62.7229 62.8670 62.9249 63.0674 63.3643 63.4235 63.7341 64.0564 64.1694 64.2786 64.4202 64.6524 64.8529 64.9458 65.1024 65.4613 65.7606 65.8729 66.0977 66.2034 66.4711 66.7115 66.9384 67.0211 67.1525 67.2164 67.6411 67.8332 68.1568 68.6420 68.8019 69.1107 69.2172 69.3931 69.5528 69.7879 70.1604 70.5215 70.6630 70.9846 71.1296 71.1984 71.4784 71.7953 71.9358 72.0415 72.2803 72.3518 72.4445 72.5310 72.9279 73.0949 73.1297 73.4330 73.6981 74.0928 74.1113 74.5043 74.9013 75.0772 75.2715 75.3248 75.6207 75.6831 76.0181 76.1114 76.3325 76.5283 76.8498 77.0793 77.2329 77.4615 77.5016 77.7269 77.8466 78.0822 78.1659 78.3969 78.4878 78.6095 78.7540 78.8924 79.0999 79.2677 79.4015 79.5034 79.6054 79.6592 79.7198 79.8907 79.9677 79.9849 80.0857 80.2684 80.3309 80.4663 80.6296 80.8173 80.9718 81.1712 81.4134 81.4336 81.5346 81.8754 81.9961 82.0259 82.0937 82.2700 82.3917 82.5554 82.7033 82.7096 82.8446 82.9253 83.1168 83.2520 83.3509 83.6285 83.6751 83.8481 83.8723 84.2008 84.3134 84.4776 84.5267 84.5908 84.6151 84.9214 85.0224 85.1631 85.2176 85.4455 85.4879 85.5812 85.6909 85.9069 86.0804 86.2033 86.3138 86.4238 86.4459 86.6342 86.7738 86.9215 87.0640 87.1260 87.3329 87.4954 87.5462 87.6021 87.8968 88.0250 88.1394 88.2311 88.4909 88.6416 88.7690 88.8461 89.0316 89.0811 89.2366 89.3223 89.4456 89.6884 89.7641 90.0106 90.1434 90.2446 90.3805 90.5246 90.6171 90.7687 90.9545 91.0660 91.0948 91.1535 91.2515 91.3860 91.5633 91.6355 91.7557 91.8954 91.9656 92.1156 92.1519 92.2006 92.3740 92.6302 92.7366 92.8176 92.9959 93.0448 93.2002 93.3216 93.3887 93.4651 93.6545 93.8466 93.9589 94.0732 94.1537 94.2368 94.3241 94.5235 94.5778 94.9093 94.9876 95.1136 95.3977 95.4810 95.6178 95.8654 96.0379 96.2368 96.3124 96.3712 96.5522 96.7454 96.8177 96.9583 97.1817 97.2920 97.3818 97.4016 97.6092 97.6886 97.7548 98.0614 98.1609 98.1940 98.2746 98.3931 98.5193 98.6773 98.7353 98.7971 98.9512 99.1758 99.2366 99.4321 99.5836 99.6161 99.8755 100.0435 100.1665 100.2412 100.4336 100.6153 100.6948 100.8246 100.8890 100.9137 101.1422 101.3319 101.5088 101.5983 101.8406 101.9338 102.2359 102.4742 102.6856 102.8503 103.0398 103.1629 103.2199 103.2833 103.5046 103.9742 104.0367 104.0845 104.4234 104.4713 104.8349 104.9276 105.0664 105.1023 105.4112 105.5255 105.7355 105.9569 105.9914 106.0696 106.1393 106.2983 106.5657 106.7320 106.8050 106.8981 107.0612 107.1613 107.2123 107.3181 107.4639 107.6262 107.9640 107.9747 108.2180 108.3679 108.5370 108.5813 108.7675 109.0316 109.0642 109.1903 109.2344 109.5514 109.6780 109.8410 110.0122 110.1490 110.2979 110.4676 110.5876 110.7407 110.8798 110.9812 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153.3658 153.7173 153.8158 153.9425 154.0226 154.1680 154.3208 154.6563 154.8693 154.9409 155.1966 155.3942 155.6264 155.9793 156.0211 156.5942 156.6988 156.9019 157.1256 157.2575 157.3843 157.6095 157.6703 157.8644 158.0422 158.1437 158.4914 158.8224 158.9946 159.1681 159.7042 160.1447 160.2206 160.7332 161.0180 161.1849 161.8044 162.1549 162.3536 162.6088 163.0779 164.7347 165.1420 166.8375 167.5327 168.3162 168.9057 169.3235 170.0207 171.3688 171.7342 172.3370 172.5986 173.1572 173.3698 173.6591 175.2662 177.2608 177.3962 178.1209 178.5320 178.6023 178.6382 179.0528 179.0656 180.8164 181.6409 182.1706 183.1350 184.9453 185.7655 185.8870 186.2580 187.0562 188.5747 188.6067 189.6107 189.8873 191.0441 192.3003 193.8439 194.6670 194.8711 196.0838 196.4163 198.4143 199.7722 199.9170 203.4977 206.2014 206.5799 207.8588 221.6662 223.0201 223.5186 227.4363 229.6102 294.9652 297.5295 312.6094 616.8336 626.6644 631.5078 633.8134 634.1998 635.1428 636.8602 637.2994 637.9720 639.2148 641.4750 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