Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 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 O O O 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 H 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 3 3 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.2193,1.5568,.9142;-2.4062,1.2562,-.9576;2.0877,.2389,-1.3073;-4.4514,-.0109,1.0907;-3.7213,-1.0847,.3432;-2.9324,.0102,1.0214;-5.2723,.9886,.3154;-5.038,-.3458,2.44;-3.6151,-2.4755,.8497;-2.195,.9894,.201;-4.3572,-3.5022,.4254;-4.1633,-4.8821,.9763;-5.4306,-3.3783,-.612;-.3491,2.4839,.271;.7777,1.7885,-.4117;1.9817,2.405,-.8827;.9029,.4724,-.698;2.739,1.4163,-1.4144;4.1144,1.3861,-1.9778;5.0792,.7377,-1.013;5.2322,-.6457,-.9814;5.7885,1.5122,-.0995;6.0722,-1.2424,-.0509;6.6323,.9186,.8293;6.7739,-.4623,.8582;-3.7766,-.9858,-.7372;-2.4337,-.2594,1.9465;-6.3012,.6318,.234;-5.3017,1.954,.8254;-4.906,1.154,-.6953;-6.0121,-.8257,2.3221;-4.4075,-1.022,3.0168;-5.1851,.5584,3.0339;-2.8718,-2.6613,1.62;-3.3716,-4.9195,1.7249;-3.9087,-5.5901,.183;-5.0817,-5.2542,1.4383;-5.2188,-4.0188,-1.4722;-5.5659,-2.3615,-.9776;-6.3901,-3.7134,-.2088;.032,3.1241,1.0673;-.8998,3.1242,-.4219;2.2478,3.4486,-.815;.2703,-.3874,-.5408;4.4195,2.4129,-2.183;4.1198,.8542,-2.933;4.6926,-1.2637,-1.6895;5.6783,2.5905,-.1137;6.1783,-2.3198,-.0363;7.1788,1.5356,1.5315;7.4283,-.9278,1.5842; 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 1511 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 182 Dim 1139 ENuc 2036.5895325429 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 8.028e-06 Time for diagonalization 0.268 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.257 sec Total time needed 0.532 sec 8 8 8 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 1 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.2193,1.5568,.9142;-2.4062,1.2562,-.9576;2.0877,.2389,-1.3073;-4.4514,-.0109,1.0907;-3.7213,-1.0847,.3432;-2.9324,.0102,1.0214;-5.2723,.9886,.3154;-5.038,-.3458,2.44;-3.6151,-2.4755,.8497;-2.195,.9894,.201;-4.3572,-3.5022,.4254;-4.1633,-4.8821,.9763;-5.4306,-3.3783,-.612;-.3491,2.4839,.271;.7777,1.7885,-.4117;1.9817,2.405,-.8827;.9029,.4724,-.698;2.739,1.4163,-1.4144;4.1144,1.3861,-1.9778;5.0792,.7377,-1.013;5.2322,-.6457,-.9814;5.7885,1.5122,-.0995;6.0722,-1.2424,-.0509;6.6323,.9186,.8293;6.7739,-.4623,.8582;-3.7766,-.9858,-.7372;-2.4337,-.2594,1.9465;-6.3012,.6318,.234;-5.3017,1.954,.8254;-4.906,1.154,-.6953;-6.0121,-.8257,2.3221;-4.4075,-1.022,3.0168;-5.1851,.5584,3.0339;-2.8718,-2.6613,1.62;-3.3716,-4.9195,1.7249;-3.9087,-5.5901,.183;-5.0817,-5.2542,1.4383;-5.2188,-4.0188,-1.4722;-5.5659,-2.3615,-.9776;-6.3901,-3.7134,-.2088;.032,3.1241,1.0673;-.8998,3.1242,-.4219;2.2478,3.4486,-.815;.2703,-.3874,-.5408;4.4195,2.4129,-2.183;4.1198,.8542,-2.933;4.6926,-1.2637,-1.6895;5.6783,2.5905,-.1137;6.1783,-2.3198,-.0363;7.1788,1.5356,1.5315;7.4283,-.9278,1.5842; 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" 312.2335999999998 AuxInfo=1/0/N:12,13,7,8,25,23,24,21,22,9,19,16,17,14,11,20,15,18,5,6,10,4,2,3,1/E:(1,2)(3,4)(6,7)(8,9)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,17.3,18.3,21.3,23.1/rA:51nOO1OCCCCCC3C3C3CCCC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4s5;s4;s4;s5;s1s2s6;s9;s11;s11;s1;s14;s15;s3s15;s3s16;s18;s19;s20;s20;s21;s22;s23s24;s5;s6;s7;s7;s7;s8;s8;s8;s9;s12;s12;s12;s13;s13;s13;s14;s14;s16;s17;s19;s19;s21;s22;s23;s24;s25;/rC:-1.2193,1.5568,.9142;-2.4062,1.2562,-.9576;2.0877,.2389,-1.3073;-4.4514,-.0109,1.0907;-3.7213,-1.0847,.3432;-2.9324,.0102,1.0214;-5.2723,.9886,.3154;-5.038,-.3458,2.44;-3.6151,-2.4755,.8497;-2.195,.9894,.201;-4.3572,-3.5022,.4254;-4.1633,-4.8821,.9763;-5.4306,-3.3783,-.612;-.3491,2.4839,.271;.7777,1.7885,-.4117;1.9817,2.405,-.8827;.9029,.4724,-.698;2.739,1.4163,-1.4144;4.1144,1.3861,-1.9778;5.0792,.7377,-1.013;5.2322,-.6457,-.9814;5.7885,1.5122,-.0995;6.0722,-1.2424,-.0509;6.6323,.9186,.8293;6.7739,-.4623,.8582;-3.7766,-.9858,-.7372;-2.4337,-.2594,1.9465;-6.3012,.6318,.234;-5.3017,1.954,.8254;-4.906,1.154,-.6953;-6.0121,-.8257,2.3221;-4.4075,-1.022,3.0168;-5.1851,.5584,3.0339;-2.8718,-2.6613,1.62;-3.3716,-4.9195,1.7249;-3.9087,-5.5901,.183;-5.0817,-5.2542,1.4383;-5.2188,-4.0188,-1.4722;-5.5659,-2.3615,-.9776;-6.3901,-3.7134,-.2088;.032,3.1241,1.0673;-.8998,3.1242,-.4219;2.2478,3.4486,-.815;.2703,-.3874,-.5408;4.4195,2.4129,-2.183;4.1198,.8542,-2.933;4.6926,-1.2637,-1.6895;5.6783,2.5905,-.1137;6.1783,-2.3198,-.0363;7.1788,1.5356,1.5315;7.4283,-.9278,1.5842; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O C H 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 3034 GEPOL Volume 2451.8599 GEPOL Surface-area 1446.9744 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -1079.75280135 2036.58953254 -3116.34233389 -5512.38377799 2396.04144410 -0.02667621 -2154.61280689 1074.86000555 2.00455203 90.999941887019 90.999941887019 181.999883774038 -106.461883529462 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 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967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 1024 1025 1026 1027 1028 1029 1030 1031 1032 1033 1034 1035 1036 1037 1038 1039 1040 1041 1042 1043 1044 1045 1046 1047 1048 1049 1050 1051 1052 1053 1054 1055 1056 1057 1058 1059 1060 1061 1062 1063 1064 1065 1066 1067 1068 1069 1070 1071 1072 1073 1074 1075 1076 1077 1078 1079 1080 1081 1082 1083 1084 1085 1086 1087 1088 1089 1090 1091 1092 1093 1094 1095 1096 1097 1098 1099 1100 1101 1102 1103 1104 1105 1106 1107 1108 1109 1110 1111 1112 1113 1114 1115 1116 1117 1118 1119 1120 1121 1122 1123 1124 1125 1126 1127 1128 1129 1130 1131 1132 1133 1134 1135 1136 1137 1138 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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22.3110 22.3660 22.7042 22.7867 22.9295 23.0566 23.1859 23.4015 23.5529 23.6474 23.6994 23.8193 24.0054 24.3591 24.4231 24.5435 24.6025 24.7689 24.9229 25.0496 25.0821 25.2505 25.4082 25.6329 25.7913 25.9813 26.2546 26.3980 26.4495 26.6767 26.8569 27.0061 27.2248 27.3005 27.3882 27.5257 27.5897 27.7491 27.9587 28.2749 28.4998 28.5574 28.6800 28.7501 28.8210 28.9053 28.9333 28.9849 29.0649 29.2050 29.3215 29.4039 29.5421 29.5677 29.6910 29.8327 29.9109 30.0601 30.1535 30.4903 30.5660 30.6999 30.7936 30.8706 30.9972 31.2763 31.3573 31.4113 31.6769 31.7078 31.9013 32.0472 32.1498 32.1998 32.3646 32.4194 32.6133 32.7506 33.0724 33.1795 33.2174 33.3288 33.4118 33.6377 33.7536 33.9349 34.0813 34.2286 34.3407 34.5291 34.6043 34.6754 34.9707 35.1090 35.2603 35.3966 35.5136 35.6026 35.7789 35.9103 35.9553 36.0469 36.3137 36.5620 36.7569 36.8251 36.9089 36.9876 37.0763 37.1948 37.2665 37.4630 37.5122 37.6918 37.8900 38.2725 38.3226 38.4443 38.5558 38.6679 38.7170 38.7941 38.9826 39.0751 39.1350 39.3169 39.5527 39.6125 39.7685 39.8357 40.0234 40.0643 40.2576 40.2708 40.5584 40.7945 40.9329 41.0889 41.1928 41.3417 41.5327 41.6197 41.6815 41.8860 41.9340 42.1369 42.3135 42.3916 42.4384 42.5509 42.6027 42.6110 42.7869 42.8241 43.1190 43.1789 43.2906 43.3711 43.5690 43.6199 43.7389 43.9395 44.0606 44.1505 44.1921 44.3440 44.3942 44.5453 44.6807 44.7727 44.9363 45.0591 45.1910 45.3906 45.4483 45.6059 45.7179 45.7741 45.8548 46.2086 46.3005 46.4724 46.5497 46.6403 46.8774 47.0697 47.1321 47.2881 47.5386 47.5724 47.7741 47.9571 48.1811 48.3597 48.4893 48.6665 48.7632 49.2399 49.3819 49.4293 49.6826 49.7991 49.8844 50.0658 50.0992 50.4425 50.6864 50.7073 50.9756 51.3971 51.4386 51.8082 52.0036 52.1491 52.7565 52.9367 53.1562 53.5024 53.6554 53.9905 54.2610 54.6043 54.7654 55.0473 55.1911 55.5903 55.6242 55.9012 56.3413 56.5733 56.7184 57.0694 57.2623 57.4237 57.6042 57.7850 57.9992 58.2604 58.3561 58.5123 58.7337 58.8712 59.0663 59.3780 59.5764 59.8989 60.2447 60.3497 60.5248 60.6522 60.7336 61.1062 61.4970 61.8200 61.8409 62.3428 62.5603 62.8736 62.9986 63.2127 63.3334 63.6218 63.8248 64.1734 64.8158 64.9847 65.0856 65.7251 65.8010 66.2308 66.6713 66.9309 67.0361 67.1741 67.4875 67.5699 67.7230 67.8805 68.1592 68.2982 68.7843 69.5600 69.6746 69.8782 69.9895 70.0893 70.3244 70.4756 70.6611 70.7536 71.1474 71.3007 71.4714 71.7217 71.8468 72.1148 72.3248 72.6886 72.9322 73.0996 73.3446 73.4776 73.5841 73.9347 74.0180 74.4476 74.7518 74.7919 74.8680 75.2402 75.3177 75.4072 75.4836 75.8959 76.0756 76.1841 76.3597 76.5730 76.8588 76.9496 77.0174 77.2208 77.4325 77.6413 77.7860 77.8898 78.0338 78.1548 78.2696 78.4187 78.4831 78.6886 78.7960 78.9144 79.0677 79.3097 79.4105 79.4483 79.5321 79.6449 79.6906 79.7595 79.9713 80.0242 80.4082 80.5129 80.6599 80.7927 80.9798 81.0617 81.2613 81.4905 81.5864 81.6275 81.8500 82.0954 82.1099 82.2145 82.2530 82.4566 82.5402 82.7108 82.7736 82.8628 83.1297 83.2692 83.4989 83.6524 83.7392 83.7814 83.9537 84.1377 84.2010 84.3336 84.4373 84.5917 84.6671 84.7936 85.0055 85.1089 85.2025 85.3307 85.4431 85.4998 85.6820 85.7024 85.8191 85.9311 86.0983 86.1973 86.3340 86.4288 86.6117 86.7598 86.8263 86.8942 86.9560 87.1365 87.2521 87.4590 87.5785 87.6777 87.7171 88.0713 88.1439 88.3754 88.4642 88.5028 88.5900 88.8159 88.9121 89.0601 89.2754 89.3104 89.4509 89.5532 89.6004 89.8657 89.9945 90.1842 90.4496 90.6561 90.7511 90.8014 90.8264 91.0976 91.2349 91.4903 91.5551 91.7552 91.8788 91.9961 92.0793 92.2882 92.3331 92.3618 92.5901 92.8061 92.8339 93.0062 93.1377 93.2592 93.3188 93.4509 93.5201 93.5476 93.6078 93.8021 93.9489 94.1263 94.1856 94.2976 94.5706 94.6425 94.7614 94.8695 94.9983 95.0186 95.0747 95.2222 95.3452 95.4685 95.6296 95.8052 95.8965 96.1094 96.2447 96.3984 96.6893 96.7787 96.8859 97.0500 97.1510 97.2211 97.3661 97.5071 97.5956 97.7744 97.8781 97.9447 98.0933 98.1815 98.4308 98.5640 98.8018 98.8898 98.9118 99.0706 99.1584 99.2803 99.3981 99.6473 99.6717 99.7564 99.8813 100.0896 100.2307 100.4080 100.5765 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