Orca 4.2.1 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 Cl O O O C C C C C C C C C C C H H H H H H H H H H H H H 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 215.56889999999993 AuxInfo=1/0/N:12,5,7,13,10,6,11,9,15,8,14,1,3,4,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28nClOOO1CCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s5;s2;s8;s8;s9;s9;s10;s3s4s7;s1s11s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s13;s3;/rC:-4.9871,-.4312,.1947;.7461,.6193,.6995;5.362,-1.1862,-1.0497;3.5996,-1.0881,-2.4116;3.0279,.7928,.1065;1.6322,.4948,-.4041;4.0849,.7983,-1.0044;-.5664,.3658,.5146;-1.3723,.4573,1.6609;-1.1272,.0331,-.7128;-2.7301,.2087,1.5375;-.7732,.8135,2.9867;-2.4906,-.2141,-.8187;4.3078,-.5716,-1.5776;-3.2822,-.1247,.3079;3.3031,.0766,.8839;3.0338,1.7826,.5659;1.566,-.514,-.8213;1.3595,1.2041,-1.1938;5.0164,1.1909,-.5993;3.7682,1.4598,-1.8123;-.5235,-.0386,-1.6067;-3.3606,.2752,2.4147;-1.5375,.8371,3.7613;-.0133,.0927,3.2922;-.2941,1.7933,2.9637;-2.914,-.4728,-1.7792;5.4479,-2.0769,-1.424; 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 Number of auxiliary basis functions 880 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 120 Dim 658 ENuc 1034.4621872247 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR off 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 LIBINT 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 6.825e-06 Time for diagonalization 0.136 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.087 sec Total time needed 0.224 sec 17 8 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 215.56889999999993 AuxInfo=1/0/N:12,5,7,13,10,6,11,9,15,8,14,1,3,4,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28nClOOO1CCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s5;s2;s8;s8;s9;s9;s10;s3s4s7;s1s11s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s13;s3;/rC:-4.9871,-.4312,.1947;.7461,.6193,.6995;5.362,-1.1862,-1.0497;3.5996,-1.0881,-2.4116;3.0279,.7928,.1065;1.6322,.4948,-.4041;4.0849,.7983,-1.0044;-.5664,.3658,.5146;-1.3723,.4573,1.6609;-1.1272,.0331,-.7128;-2.7301,.2087,1.5375;-.7732,.8135,2.9867;-2.4906,-.2141,-.8187;4.3078,-.5716,-1.5776;-3.2822,-.1247,.3079;3.3031,.0766,.8839;3.0338,1.7826,.5659;1.566,-.514,-.8213;1.3595,1.2041,-1.1938;5.0164,1.1909,-.5993;3.7682,1.4598,-1.8123;-.5235,-.0386,-1.6067;-3.3606,.2752,2.4147;-1.5375,.8371,3.7613;-.0133,.0927,3.2922;-.2941,1.7933,2.9637;-2.914,-.4728,-1.7792;5.4479,-2.0769,-1.424; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 cpcm smd true smdsolvent "WATER" 215.56889999999993 AuxInfo=1/0/N:12,5,7,13,10,6,11,9,15,8,14,1,3,4,2/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.1/rA:28nClOOO1CCCC3C3C3C3CC3C3C3HHHHHHHHHHHHH/rB:;;;;s2s5;s5;s2;s8;s8;s9;s9;s10;s3s4s7;s1s11s13;s5;s5;s6;s6;s7;s7;s10;s11;s12;s12;s12;s13;s3;/rC:-4.9871,-.4312,.1947;.7461,.6193,.6995;5.362,-1.1862,-1.0497;3.5996,-1.0881,-2.4116;3.0279,.7928,.1065;1.6322,.4948,-.4041;4.0849,.7983,-1.0044;-.5664,.3658,.5146;-1.3723,.4573,1.6609;-1.1272,.0331,-.7128;-2.7301,.2087,1.5375;-.7732,.8135,2.9867;-2.4906,-.2141,-.8187;4.3078,-.5716,-1.5776;-3.2822,-.1247,.3079;3.3031,.0766,.8839;3.0338,1.7826,.5659;1.566,-.514,-.8213;1.3595,1.2041,-1.1938;5.0164,1.1909,-.5993;3.7682,1.4598,-1.8123;-.5235,-.0386,-1.6067;-3.3606,.2752,2.4147;-1.5375,.8371,3.7613;-.0133,.0927,3.2922;-.2941,1.7933,2.9637;-2.914,-.4728,-1.7792;5.4479,-2.0769,-1.424; Epsilon 78.3550 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM Cl O C H 2.3800 1.5200 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.2s) GEPOL surface points 1227 GEPOL Volume 1645.2962 GEPOL Surface-area 928.7824 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.4s -1112.98401515 1034.46218722 -2147.44620238 -3577.95534920 1430.50914683 -0.02824141 -2222.45972541 1109.47571026 2.00316213 60.000048916530 60.000048916530 120.000097833060 -83.391669162204 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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30.7441 30.8676 31.2255 31.4221 31.5926 31.6953 31.9481 32.6319 32.6891 32.9150 33.2406 33.5386 33.6825 34.0664 34.2463 34.4362 34.9187 35.1176 35.2369 35.5553 35.9190 36.5096 36.6023 36.6703 36.9386 37.2193 37.3193 37.4753 37.7968 38.1079 38.2250 38.4823 38.6883 38.9117 39.0760 39.6466 39.8338 39.9114 40.9889 41.1777 41.2387 41.4077 41.4856 41.5814 41.7829 41.8913 42.4467 42.5454 42.7623 43.1923 43.2914 43.3309 43.5919 43.8350 44.0598 44.1638 45.0611 45.0749 45.2006 45.3679 45.7523 46.1482 46.3327 46.5784 47.0900 47.1377 47.4514 47.4992 48.1986 48.2373 48.3577 48.9062 49.2624 49.5752 49.7125 50.0036 50.2184 50.5593 50.8585 51.1894 51.9711 52.0288 52.4441 52.7350 52.9313 53.4474 54.1047 54.2326 55.0566 55.5109 55.7554 55.8430 56.0508 56.1800 56.7388 57.0567 57.4005 57.7099 58.2378 58.3776 58.7019 59.1444 59.2214 59.5487 59.9827 60.4349 60.4914 61.0978 61.2974 61.7168 61.7642 62.4934 62.6193 63.0260 63.1505 63.6915 63.7587 63.9871 64.0839 64.5350 65.0959 65.3817 65.6291 65.8009 65.9284 66.4781 66.7578 67.4159 67.8988 68.1600 69.1945 69.9486 70.4551 70.7269 71.0423 71.6365 72.2217 72.3895 72.8262 73.0099 73.2845 74.2335 74.4549 74.7767 75.1268 75.7648 75.8212 76.3782 76.7415 76.7860 77.1871 77.7050 77.9415 78.2535 78.4489 78.8871 79.1877 79.6073 79.7011 79.8939 80.0027 80.1315 80.3429 80.4653 81.0776 81.2182 81.4702 81.6673 81.8026 81.9170 82.1178 82.3254 82.4743 82.7594 82.8622 83.1942 83.4783 83.5617 83.7318 84.0517 84.1949 84.4512 84.8321 85.2049 85.6517 85.7194 85.8554 86.0082 86.1937 86.5452 86.9376 87.0233 87.4162 87.4700 87.7521 88.1447 88.3492 88.3924 88.8819 88.9240 89.1142 89.3647 89.5683 89.9240 90.1528 90.2532 90.2997 90.7105 91.0190 91.1337 91.7103 91.9178 91.9764 92.1120 92.3779 92.5741 92.8175 93.2006 93.6220 93.8171 93.9129 93.9972 94.2401 94.3797 94.9411 95.2878 95.4774 95.7743 95.9119 96.3094 96.4827 96.8457 96.9943 97.5306 97.6117 98.0441 98.3590 98.7603 98.9084 98.9955 99.1604 99.4024 99.5993 99.7804 99.8324 100.1139 100.4203 100.7368 101.0217 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