Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S S P P O O O O O O 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 1 1 1 2 2 3 3 3 3 3 3 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 5 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1132,-3.7141,.1849;-4.9078,.482,2.7006;3.4323,2.1531,-.0919;-4.9513,1.0983,.8879;4.8518,1.2189,-.9723;-4.4166,.0683,-.2368;4.9048,-.3813,-.7332;-4.1048,2.3974,.5226;-6.3743,1.4657,.2779;4.9015,1.2762,-2.5621;6.3433,1.6221,-.5958;-1.1988,-2.5297,.0631;1.536,-2.7013,-.105;-3.3394,-.7718,-.0881;3.7742,-1.1398,-.5413;-1.0595,-1.2152,.4969;2.5071,-2.5848,.8816;-2.4225,-2.9557,-.4437;1.7033,-2.0454,-1.3214;-2.121,-.3305,.4079;3.633,-1.8037,.6639;-3.4977,-2.0832,-.504;2.8169,-1.2554,-1.5402;-4.0709,3.5274,1.4021;-7.5116,.6261,.5029;4.6927,2.5098,-3.2583;6.7237,1.8498,.7649;-.1189,-.8618,.8989;2.3815,-3.087,1.8319;-2.5453,-3.9711,-.799;.9585,-2.141,-2.1009;-1.9797,.696,.7199;4.3871,-1.7021,1.434;-4.4493,-2.4179,-.8969;2.9428,-.7496,-2.4887;-3.451,4.2768,.9168;-3.6297,3.2624,2.3626;-5.0682,3.9385,1.5604;-7.3292,-.3943,.1639;-7.7852,.6146,1.5577;-8.3282,1.0503,-.0756;4.7629,2.2823,-4.3188;3.7057,2.919,-3.0431;5.4555,3.245,-3.0002;7.7936,2.0425,.7595;6.204,2.7152,1.176;6.5239,.9771,1.388; 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 1553 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 242 Dim 1172 ENuc 3323.5805821216 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 6.168e-06 Time for diagonalization 0.484 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.235 sec Total time needed 0.726 sec 16 16 16 15 15 8 8 8 8 8 8 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 1 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1132,-3.7141,.1849;-4.9078,.482,2.7006;3.4323,2.1531,-.0919;-4.9513,1.0983,.8879;4.8518,1.2189,-.9723;-4.4166,.0683,-.2368;4.9048,-.3813,-.7332;-4.1048,2.3974,.5226;-6.3743,1.4657,.2779;4.9015,1.2762,-2.5621;6.3433,1.6221,-.5958;-1.1988,-2.5297,.0631;1.536,-2.7013,-.105;-3.3394,-.7718,-.0881;3.7742,-1.1398,-.5413;-1.0595,-1.2152,.4969;2.5071,-2.5848,.8816;-2.4225,-2.9557,-.4437;1.7033,-2.0454,-1.3214;-2.121,-.3305,.4079;3.633,-1.8037,.6639;-3.4977,-2.0832,-.504;2.8169,-1.2554,-1.5402;-4.0709,3.5274,1.4021;-7.5116,.6261,.5029;4.6927,2.5098,-3.2583;6.7237,1.8498,.7649;-.1189,-.8618,.8989;2.3815,-3.087,1.8319;-2.5453,-3.9711,-.799;.9585,-2.141,-2.1009;-1.9797,.696,.7199;4.3871,-1.7021,1.434;-4.4493,-2.4179,-.8969;2.9428,-.7496,-2.4887;-3.451,4.2768,.9168;-3.6297,3.2624,2.3626;-5.0682,3.9385,1.5604;-7.3292,-.3943,.1639;-7.7852,.6146,1.5577;-8.3282,1.0503,-.0756;4.7629,2.2823,-4.3188;3.7057,2.919,-3.0431;5.4555,3.245,-3.0002;7.7936,2.0425,.7595;6.204,2.7152,1.176;6.5239,.9771,1.388; 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" 446.3101219999998 AuxInfo=1/0/N:24,25,26,27,20,22,21,23,16,18,17,19,14,15,12,13,8,9,10,11,6,7,4,5,2,3,1/E:(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)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.4,24.4,25.1,26.1/rA:47nSS1S1P4P4OOOOOOC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s3;s4;s5;s4;s4;s5;s5;s1;s1;s6;s7;s12;s13;s12;s13;s14s16;s15s17;s14s18;s15s19;s8;s9;s10;s11;s16;s17;s18;s19;s20;s21;s22;s23;s24;s24;s24;s25;s25;s25;s26;s26;s26;s27;s27;s27;/rC:.1132,-3.7141,.1849;-4.9078,.482,2.7006;3.4323,2.1531,-.0919;-4.9513,1.0983,.8879;4.8518,1.2189,-.9723;-4.4166,.0683,-.2368;4.9048,-.3813,-.7332;-4.1048,2.3974,.5226;-6.3743,1.4657,.2779;4.9015,1.2762,-2.5621;6.3433,1.6221,-.5958;-1.1988,-2.5297,.0631;1.536,-2.7013,-.105;-3.3394,-.7718,-.0881;3.7742,-1.1398,-.5413;-1.0595,-1.2152,.4969;2.5071,-2.5848,.8816;-2.4225,-2.9557,-.4437;1.7033,-2.0454,-1.3214;-2.121,-.3305,.4079;3.633,-1.8037,.6639;-3.4977,-2.0832,-.504;2.8169,-1.2554,-1.5402;-4.0709,3.5274,1.4021;-7.5116,.6261,.5029;4.6927,2.5098,-3.2583;6.7237,1.8498,.7649;-.1189,-.8618,.8989;2.3815,-3.087,1.8319;-2.5453,-3.9711,-.799;.9585,-2.141,-2.1009;-1.9797,.696,.7199;4.3871,-1.7021,1.434;-4.4493,-2.4179,-.8969;2.9428,-.7496,-2.4887;-3.451,4.2768,.9168;-3.6297,3.2624,2.3626;-5.0682,3.9385,1.5604;-7.3292,-.3943,.1639;-7.7852,.6146,1.5577;-8.3282,1.0503,-.0756;4.7629,2.2823,-4.3188;3.7057,2.919,-3.0431;5.4555,3.245,-3.0002;7.7936,2.0425,.7595;6.204,2.7152,1.176;6.5239,.9771,1.388; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S P O C H 2.4900 2.1200 1.6280 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 2717 GEPOL Volume 3186.0935 GEPOL Surface-area 1708.8202 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.7s -2950.73660849 3323.58058212 -6274.31719061 -10679.04362178 4404.72643117 -0.03149938 -5893.31502035 2942.57841185 2.00277247 120.999980335270 120.999980335270 241.999960670540 -192.752734756350 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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26.2127 26.2719 26.3375 26.4999 26.7648 26.8755 26.9230 27.0683 27.1343 27.2725 27.3735 27.4842 27.7003 27.8225 27.9061 28.2702 28.2920 28.3766 28.4010 28.5977 28.6883 28.8433 28.8850 29.0682 29.1179 29.2715 29.3422 29.4597 29.5855 29.6320 29.7417 29.9333 30.0246 30.2433 30.4111 30.4773 30.6759 30.7548 30.9052 30.9882 31.0158 31.2121 31.2452 31.4812 31.5771 31.7597 31.8342 31.9540 32.1148 32.1429 32.3519 32.4471 32.5723 32.7658 32.8945 33.1251 33.6880 33.7787 33.9273 34.1393 34.1775 34.4292 34.6806 34.8972 35.0992 35.1765 35.3688 35.4568 35.4634 35.6442 35.7615 35.8813 35.9868 36.3009 36.4364 36.6901 36.7476 36.8388 37.0377 37.3457 37.4115 37.5013 37.7902 37.8534 37.8742 38.0094 38.1614 38.3559 38.6243 38.8105 39.0528 39.0694 39.1768 39.3113 39.4065 39.4390 39.5678 39.6629 39.7916 39.9777 40.1648 40.2358 40.4063 40.7568 40.8049 40.8706 40.9761 41.1293 41.1633 41.2222 41.3521 41.3718 41.4862 41.6893 41.7104 41.7937 41.9378 42.0836 42.2702 42.4347 42.5617 42.6564 42.7138 42.8349 43.0223 43.0991 43.2815 43.3566 43.4176 43.5266 43.6478 43.7516 43.7691 44.0380 44.1281 44.3138 44.3452 44.5350 44.5656 44.5988 44.7094 44.8261 44.9624 45.0246 45.0716 45.1163 45.2655 45.3371 45.4830 45.7041 45.7113 45.9366 46.1025 46.1548 46.2797 46.4030 46.7395 46.8591 46.9091 47.1318 47.2450 47.3770 47.4756 47.7637 47.9196 48.1921 48.2518 48.3299 48.5338 48.6664 48.8001 48.8623 48.9097 49.0405 49.2168 49.3333 49.4780 49.5945 49.7482 49.8954 50.0701 50.5281 50.5492 50.6975 50.8520 51.0572 51.3698 51.5804 51.8746 51.9808 52.0477 52.3744 52.4762 52.6144 52.7509 53.0862 53.2672 53.5910 53.7444 53.8221 54.0038 54.1857 54.2803 54.3665 54.5142 54.5940 54.6449 54.9064 54.9572 55.1187 55.1593 55.2158 55.3990 55.4788 55.6461 55.8777 56.0586 56.1221 56.2157 56.6328 56.6690 56.7937 56.8779 57.1918 57.3548 57.5334 57.9183 58.2748 58.6975 58.7631 58.9844 59.0963 59.2133 59.3801 59.5478 59.7101 60.1687 60.3422 60.4665 61.0119 61.2393 61.3759 61.4724 61.9384 62.1311 62.2606 62.3001 62.5249 62.7008 62.8743 62.8971 63.2609 63.3408 63.4738 63.6895 63.7926 64.0192 64.2206 64.2502 64.5005 64.7049 65.0045 65.1697 65.3128 65.4682 65.6680 65.9688 66.2284 66.3798 66.4391 66.6641 66.9400 67.1752 67.8564 68.1714 68.4410 68.5753 68.7715 69.0778 69.3327 69.4674 69.6862 69.7513 70.6313 70.9503 71.5783 71.6124 71.9338 72.0017 72.1053 72.2637 72.3718 72.4684 72.6924 72.7121 72.9288 73.0984 73.4552 73.6168 73.8488 73.8632 74.5272 75.0075 75.3141 75.3798 75.4273 75.9333 76.1717 76.3433 76.4408 76.4926 76.5705 76.9130 76.9241 77.1635 77.2490 77.3795 77.4650 77.5208 77.6165 77.8215 77.9108 77.9893 78.1036 78.3459 78.3983 78.8253 78.8823 78.9155 78.9457 79.0896 79.1522 79.3436 79.6396 79.6864 79.7513 80.0800 80.4004 80.7047 80.8581 80.9076 81.0122 81.0803 81.1707 81.3236 81.4465 81.6158 81.7667 81.9279 81.9951 82.2223 82.2777 82.3306 82.4583 82.5571 82.7024 82.9091 82.9731 83.0470 83.3826 83.4648 83.6067 83.6690 83.7873 83.9214 84.1586 84.2007 84.4485 84.5667 84.6902 84.8185 84.8947 84.9526 85.0011 85.0849 85.3003 85.4240 85.6166 85.6877 85.8499 86.0122 86.1756 86.2189 86.6915 86.7889 86.8571 87.2296 87.5685 87.8063 87.9379 88.2011 88.2149 88.3890 88.4996 88.7641 89.0108 89.1092 89.1716 89.2612 89.3838 89.4243 89.5586 89.7037 89.8404 90.0194 90.1580 90.2195 90.4010 90.7063 90.9152 91.1243 91.5050 91.5878 91.8304 92.4066 92.4460 92.7277 92.7496 92.8098 92.8687 92.9083 92.9560 92.9788 93.0793 93.2116 93.2744 93.4372 93.5898 93.6271 94.0359 94.1938 94.4395 94.7550 94.8033 95.1175 95.5491 95.9450 96.0798 96.2059 96.4105 96.4728 96.5281 96.7859 96.9042 97.0322 97.1191 97.2434 97.2736 97.4111 97.4581 97.5638 97.6959 97.7678 97.9143 98.0206 98.2036 98.4630 98.8481 98.9680 99.0925 99.3520 99.4871 99.6066 100.0910 100.3459 100.3820 100.5176 100.6655 100.6973 100.7164 100.7930 101.1709 101.1998 101.6489 101.7306 101.8694 101.8869 102.2904 102.3295 102.9139 103.1376 103.2417 103.2948 103.5351 103.6277 103.8401 104.2604 104.3781 104.5739 104.8922 105.0548 105.1682 105.4734 105.6921 105.8339 106.0181 106.1261 106.3105 106.3697 106.4973 106.5350 106.7113 106.8640 107.0056 107.1117 107.2534 107.3928 107.4648 107.5078 107.5776 107.6056 107.6650 108.1320 108.3566 108.4790 108.8950 109.0795 109.1894 109.4562 109.5804 109.6751 109.9952 110.5380 111.4188 111.5432 111.8703 111.9435 112.1799 112.3385 112.5849 112.6617 112.7194 112.7502 112.7978 112.8510 113.1020 113.3949 114.0101 114.0232 114.0929 114.1448 114.1663 114.3545 114.6023 115.0028 115.1421 115.7987 116.3181 116.3681 116.5039 116.8213 116.8568 116.9501 117.1233 117.1700 117.2370 117.3375 117.3874 117.4843 117.8972 118.1214 118.2345 118.3786 118.4845 118.4970 118.5290 118.5697 118.6487 119.0263 119.2880 119.5144 119.6929 119.9378 120.3021 120.3977 120.5731 120.8806 121.0624 121.5078 121.7670 122.5470 122.8044 123.1426 124.2961 124.3487 124.8159 124.8446 125.1628 125.3498 125.4280 125.4602 126.0037 126.0806 126.1130 126.2671 126.3587 126.4928 126.6838 126.7719 126.8096 126.9274 128.2635 129.0765 129.9084 130.0078 130.2655 130.6629 130.9551 131.0379 131.3526 131.4176 131.5700 131.7435 131.8323 132.2872 132.6581 132.7408 132.8893 132.9059 133.1514 133.7764 134.4737 134.6694 136.4857 136.5315 136.6458 136.7120 137.3035 137.3155 137.3987 137.4925 138.2651 138.3064 138.3557 138.4171 138.5094 138.6253 138.7548 138.9284 138.9901 139.1448 139.2066 139.2465 139.5965 139.6889 139.7266 139.9149 141.8547 141.9215 142.1964 142.2953 142.6445 142.8009 143.1104 143.2413 143.8050 143.8640 144.2195 144.4416 145.0122 145.0497 145.7186 145.7680 146.1838 146.2447 146.5816 146.6431 146.7149 146.8531 146.9773 147.0114 147.2524 147.4239 147.5490 147.5717 147.7122 147.8344 147.9187 148.0104 148.1590 148.4029 148.4622 149.3624 149.5916 149.7474 151.0397 151.1363 151.2977 151.3367 151.9044 152.2003 152.5628 152.8892 153.0640 153.1302 153.2137 153.2433 153.2694 153.3354 154.4623 154.4781 154.8256 154.8445 155.2203 155.2481 155.7386 155.9456 155.9901 156.4009 156.7105 156.9269 157.0954 157.5482 159.2752 159.7160 160.4565 160.6125 160.8557 160.9678 162.0911 162.4776 162.6824 162.7516 163.5534 163.6244 166.6856 166.8316 167.0078 167.2700 167.2805 167.4824 169.2534 169.5350 170.6564 170.7363 171.7505 171.7806 172.2708 172.3213 175.0677 175.2224 178.1082 178.1997 178.8101 179.0235 182.3371 182.5102 182.8500 183.0178 183.1031 183.2514 183.6912 183.9285 184.5790 185.0124 185.5840 185.7660 186.2486 186.5820 187.0736 187.1673 187.3377 187.6034 188.4372 188.7616 188.8640 189.1034 189.2926 190.3923 190.4976 190.5820 190.6455 190.6950 190.7552 190.8836 191.2631 192.0679 192.8814 194.8011 196.4887 196.7651 197.9094 198.2374 198.5006 198.5740 199.8643 200.6187 201.3930 201.9019 202.3466 202.3665 204.5596 215.7606 216.0179 229.0352 229.3687 231.1921 231.2062 246.7583 247.1138 247.2267 247.3127 248.8933 258.5139 258.5600 259.2687 264.3328 442.6093 442.9841 519.8831 520.5298 559.4246 614.5853 617.5994 628.2004 629.4614 631.4470 631.8490 634.1949 634.7452 636.6460 636.9748 642.0732 642.1306 642.1955 642.3103 653.8962 654.4257 1200.1668 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