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 Cl 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 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 3 4 4 4 4 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 5 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.5368,-3.5185,.2594;-3.3392,-.7695,-1.1769;2.2888,3.3162,-1.777;-3.0393,.1657,2.2125;3.4734,1.1066,-1.2624;-2.5278,1.3517,.3576;-.9968,2.6439,1.8465;-2.2904,2.6117,1.0285;.2086,2.2133,1.0598;-2.943,-1.0349,.1415;-2.8522,.2321,1.0053;-1.5781,-1.6814,.1297;.6799,3.0056,.0071;.8593,1.0256,1.3362;1.7714,2.6158,-.7492;2.4244,1.4018,-.4552;1.9663,.6224,.5886;-.7387,-1.608,-.9758;-1.1291,-2.3325,1.275;.5241,-2.1819,-.9439;.1339,-2.8993,1.3242;.9506,-2.8194,.2078;-4.7087,-.465,-1.332;4.1852,-.0909,-1.0479;1.7085,4.563,-2.0976;-5.562,-1.6369,-1.1435;5.0378,-.043,.1373;-6.2578,-2.6035,-.9871;5.7588,.0089,1.0965;-1.1033,2.0107,2.7277;-.8707,3.6665,2.2127;-3.136,2.8491,1.6766;-2.2623,3.3792,.2558;-3.6499,-1.7084,.6435;-2.3347,1.2975,-.63;.1766,3.9407,-.2077;.5184,.3953,2.1483;2.4521,-.3075,.8504;-1.0518,-1.1075,-1.8816;-1.7691,-2.4059,2.1452;1.1658,-2.1226,-1.8128;.4692,-3.4,2.2224;-5.0334,.3329,-.6539;-4.8286,-.0842,-2.3479;3.518,-.9575,-.993;4.8073,-.2279,-1.9337;.6658,4.4637,-2.4123;1.761,5.268,-1.2631;2.2839,4.9668,-2.9282;-6.88,-3.4594,-.8507;6.3947,.0633,1.9521; 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 1665 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1218 ENuc 2922.1105854302 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 4.810e-06 Time for diagonalization 0.528 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.249 sec Total time needed 0.784 sec 17 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.5368,-3.5185,.2594;-3.3392,-.7695,-1.1769;2.2888,3.3162,-1.777;-3.0393,.1657,2.2125;3.4734,1.1066,-1.2624;-2.5278,1.3517,.3576;-.9968,2.6439,1.8465;-2.2904,2.6117,1.0285;.2086,2.2133,1.0598;-2.943,-1.0349,.1415;-2.8522,.2321,1.0053;-1.5781,-1.6814,.1297;.6799,3.0056,.0071;.8593,1.0256,1.3362;1.7714,2.6158,-.7492;2.4244,1.4018,-.4552;1.9663,.6224,.5886;-.7387,-1.608,-.9758;-1.1291,-2.3325,1.275;.5241,-2.1819,-.9439;.1339,-2.8993,1.3242;.9506,-2.8194,.2078;-4.7087,-.465,-1.332;4.1852,-.0909,-1.0479;1.7085,4.563,-2.0976;-5.562,-1.6369,-1.1435;5.0378,-.043,.1373;-6.2578,-2.6035,-.9871;5.7588,.0089,1.0965;-1.1033,2.0107,2.7277;-.8707,3.6665,2.2127;-3.136,2.8491,1.6766;-2.2623,3.3792,.2558;-3.6499,-1.7084,.6435;-2.3347,1.2975,-.63;.1766,3.9407,-.2077;.5184,.3953,2.1483;2.4521,-.3075,.8504;-1.0518,-1.1075,-1.8816;-1.7691,-2.4059,2.1452;1.1658,-2.1226,-1.8128;.4692,-3.4,2.2224;-5.0334,.3329,-.6539;-4.8286,-.0842,-2.3479;3.518,-.9575,-.993;4.8073,-.2279,-1.9337;.6658,4.4637,-2.4123;1.761,5.268,-1.2631;2.2839,4.9667,-2.9282;-6.88,-3.4594,-.8507;6.3947,.0633,1.9521; 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" 389.7033999999997 AuxInfo=1/0/N:29,28,25,27,26,14,18,19,20,21,17,7,8,24,23,13,9,12,22,16,15,10,11,1,6,4,3,5,2/E:(7,8)(9,10)/CRV:1.2,2.2,4.2,5.2,6.3,7.3,8.3,9.3,10.3,11.3,16.3,17.3,18.3,19.3,20.3,21.3,23.3,26.1/rA:51nClOOO1ONCCC3CC3C3C3C3C3C3C3C3C3C3C3C3CCCC2C2C2C2HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6s7;s7;s2;s4s6s10;s10;s9;s9;s3s13;s5s15;s14s16;s12;s12;s18;s19;s1s20s21;s2;s5;s3;s23;s24;s26;s27;s7;s7;s8;s8;s10;s6;s13;s14;s17;s18;s19;s20;s21;s23;s23;s24;s24;s25;s25;s25;s28;s29;/rC:2.5368,-3.5185,.2594;-3.3392,-.7695,-1.1769;2.2888,3.3162,-1.777;-3.0393,.1657,2.2125;3.4734,1.1066,-1.2624;-2.5278,1.3517,.3576;-.9968,2.6439,1.8465;-2.2904,2.6117,1.0285;.2086,2.2133,1.0598;-2.943,-1.0349,.1415;-2.8522,.2321,1.0053;-1.5781,-1.6814,.1297;.6799,3.0056,.0071;.8593,1.0256,1.3362;1.7714,2.6158,-.7492;2.4244,1.4018,-.4552;1.9663,.6224,.5886;-.7387,-1.608,-.9758;-1.1291,-2.3325,1.275;.5241,-2.1819,-.9439;.1339,-2.8993,1.3242;.9506,-2.8194,.2078;-4.7087,-.465,-1.332;4.1852,-.0909,-1.0479;1.7085,4.563,-2.0976;-5.562,-1.6369,-1.1435;5.0378,-.043,.1373;-6.2578,-2.6035,-.9871;5.7588,.0089,1.0965;-1.1033,2.0107,2.7277;-.8707,3.6665,2.2127;-3.136,2.8491,1.6766;-2.2623,3.3792,.2558;-3.6499,-1.7084,.6435;-2.3347,1.2975,-.63;.1766,3.9407,-.2077;.5184,.3953,2.1483;2.4521,-.3075,.8504;-1.0518,-1.1075,-1.8816;-1.7691,-2.4059,2.1452;1.1658,-2.1226,-1.8128;.4692,-3.4,2.2224;-5.0334,.3329,-.6539;-4.8286,-.0842,-2.3479;3.518,-.9575,-.993;4.8073,-.2279,-1.9337;.6658,4.4637,-2.4123;1.761,5.268,-1.2631;2.2839,4.9668,-2.9282;-6.88,-3.4594,-.8507;6.3947,.0633,1.9521; 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 2996 GEPOL Volume 2885.8167 GEPOL Surface-area 1617.1673 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.9s -1705.52701735 2922.11058543 -4627.63760278 -8143.10247196 3515.46486918 -0.04746800 -3404.95569674 1699.42867939 2.00358846 108.000082725133 108.000082725133 216.000165450266 -141.293883906588 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 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19.3670 19.4508 19.6974 19.7385 19.8523 19.9844 20.0308 20.1796 20.2597 20.3734 20.5417 20.6290 20.7448 20.8757 21.0886 21.2224 21.3672 21.4427 21.5246 21.6593 21.7823 21.9167 21.9994 22.1584 22.2713 22.4252 22.5423 22.6342 22.6864 22.8073 23.0691 23.1174 23.2465 23.2517 23.4789 23.5642 23.7310 23.8442 23.9049 24.0204 24.1596 24.2446 24.4055 24.5454 24.7554 24.9666 25.0616 25.1752 25.2168 25.3471 25.4346 25.6730 25.7552 25.8195 25.9751 26.2427 26.3060 26.4275 26.4751 26.6900 26.8415 26.9998 27.0599 27.1482 27.1667 27.3176 27.5652 27.7417 27.8246 28.0273 28.2358 28.3099 28.3406 28.4889 28.6789 28.7721 28.7889 28.8738 28.9315 29.1364 29.3972 29.5076 29.5950 29.7115 29.9044 29.9471 30.0604 30.2268 30.4222 30.6006 30.6398 30.7105 30.9295 30.9784 31.1682 31.2887 31.3230 31.5930 31.6793 31.8176 31.8949 31.9337 32.0981 32.3056 32.4028 32.5499 32.6395 32.7656 32.8906 33.1001 33.1382 33.2530 33.3954 33.5777 33.6243 33.7145 33.7673 33.8271 34.1376 34.2378 34.5122 34.7163 34.8623 34.8848 35.1435 35.2163 35.2984 35.4565 35.5667 35.9378 36.0339 36.1663 36.2611 36.5539 36.6707 36.6972 36.7766 36.9337 37.0430 37.1213 37.3168 37.5282 37.6304 37.7848 37.9504 38.0504 38.2144 38.3537 38.4109 38.4948 38.6505 38.7110 38.8206 39.1946 39.2233 39.4099 39.4471 39.7448 39.8199 39.8701 40.0423 40.1208 40.1501 40.2646 40.3062 40.4707 40.6574 40.7798 40.8809 40.9161 41.1385 41.2439 41.3884 41.6543 41.7933 41.8760 41.9222 42.0942 42.2008 42.2992 42.3749 42.5179 42.7058 42.7352 42.9407 43.0852 43.0931 43.2425 43.3168 43.4650 43.5523 43.6592 43.8486 43.9109 44.0945 44.2114 44.3833 44.4454 44.5055 44.6173 44.7202 44.8786 45.1493 45.4086 45.6000 45.7569 45.8252 45.9257 46.0328 46.2718 46.3601 46.5479 46.7617 46.8794 47.0110 47.1081 47.1993 47.2902 47.4407 47.7691 47.8701 48.0288 48.2609 48.3715 48.6821 48.8777 48.9613 49.2591 49.3870 49.4333 49.7430 50.1146 50.1448 50.2798 50.3249 50.3701 50.5889 50.8036 50.8400 51.0448 51.3266 51.5432 51.9588 52.0565 52.2386 52.3032 52.5065 52.6789 52.7911 52.8590 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92.5569 92.5956 92.6731 92.7910 92.8661 92.9731 93.0403 93.1743 93.3701 93.5217 93.5385 93.5742 93.8643 93.9144 94.0258 94.2098 94.2754 94.3722 94.5254 94.6189 94.7200 94.8675 94.9005 95.0151 95.1913 95.4376 95.4989 95.5728 95.7952 96.0860 96.1149 96.3314 96.4807 96.6337 96.7671 96.8659 97.0038 97.2097 97.3617 97.4816 97.7116 97.9323 98.0878 98.2317 98.3557 98.4386 98.6028 98.6974 98.7536 98.9747 99.0758 99.2277 99.3904 99.5449 99.6612 99.7660 99.8448 99.9961 100.3101 100.3461 100.4850 100.6363 100.7513 100.9495 101.0023 101.1177 101.2243 101.3866 101.5322 101.5772 101.9061 102.0488 102.1062 102.5717 102.6571 102.7339 102.8753 103.0264 103.2523 103.4780 103.6047 103.7151 103.8138 103.9716 104.1583 104.3471 104.4873 104.7942 104.8505 105.0181 105.1723 105.2294 105.3376 105.5938 105.7922 105.9613 106.1213 106.2929 106.4105 106.5683 106.7156 106.7558 106.8177 107.1405 107.3013 107.3429 107.6289 107.8973 107.9735 108.1808 108.2322 108.3851 108.5062 108.8787 109.0448 109.2038 109.3289 109.4014 109.5742 109.7855 109.9326 110.0481 110.3231 110.4829 110.5219 110.8820 110.9681 111.2370 111.4500 111.5467 111.6439 111.7304 111.8300 111.9303 112.0326 112.4703 112.5428 112.8868 112.9180 113.1569 113.2024 113.3087 113.4977 113.6908 113.8498 113.8818 114.2445 114.3778 114.4679 114.7173 114.8244 114.9132 115.0911 115.2548 115.3441 115.6353 115.6712 115.9028 115.9848 116.3149 116.4348 116.6645 116.8748 116.9714 117.0405 117.2465 117.4025 117.5002 117.6106 117.7875 118.0472 118.1347 118.3537 118.5134 118.5382 118.5967 118.6975 118.7883 118.9297 118.9943 119.0402 119.1938 119.3512 119.5583 119.6790 119.9649 120.0973 120.1753 120.3164 120.4593 120.6299 120.7997 120.8991 120.9995 121.1561 121.2970 121.4977 121.6965 121.8088 122.0684 122.3128 122.3973 122.6510 123.0911 123.3493 123.6404 123.8105 124.0329 124.1705 124.4168 124.6928 124.8246 125.2642 125.6439 126.0417 126.3187 126.4720 126.7252 126.9174 127.0771 127.1712 127.5117 127.6282 127.7085 128.0281 128.1120 128.4583 128.7102 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