Orca 4.2.1 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 Cl O O N N 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 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8607,-1.2339,-.4726;.0367,-1.7838,-.9413;-1.5657,2.2652,.2126;-.8517,.0782,.0668;.621,1.8529,.4193;-2.2362,-.5224,.1886;-2.1413,-1.9566,.7338;-3.081,.2401,1.221;-2.9238,-.5014,-1.1716;.2087,-.7168,-.3923;-.675,1.4422,.2261;1.7277,1.081,.2571;1.5372,-.1884,-.1476;3.0531,1.7116,.4938;-1.5209,-2.0027,1.6314;-3.1436,-2.2727,1.0227;-1.7716,-2.6822,.0187;-3.4459,1.2004,.8756;-2.5454,.3849,2.1611;-3.9546,-.3716,1.4457;-2.3747,-1.0846,-1.9103;-3.9243,-.9296,-1.0887;-3.0312,.517,-1.5471;.736,2.844,.5816;2.9529,2.7303,.8631;3.635,1.7403,-.4277;3.6254,1.1413,1.2247; 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 831 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 114 Dim 627 ENuc 1075.4126814788 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 4.110e-05 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.130 sec 17 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8607,-1.2339,-.4726;.0367,-1.7838,-.9413;-1.5657,2.2652,.2126;-.8517,.0782,.0668;.621,1.8529,.4193;-2.2362,-.5224,.1886;-2.1413,-1.9566,.7338;-3.081,.2401,1.221;-2.9238,-.5014,-1.1716;.2087,-.7168,-.3923;-.675,1.4422,.226;1.7277,1.081,.2571;1.5372,-.1884,-.1476;3.0531,1.7116,.4938;-1.5209,-2.0027,1.6314;-3.1436,-2.2727,1.0227;-1.7716,-2.6822,.0187;-3.4459,1.2004,.8756;-2.5454,.3849,2.1611;-3.9546,-.3716,1.4457;-2.3747,-1.0846,-1.9103;-3.9243,-.9296,-1.0887;-3.0312,.517,-1.5471;.736,2.844,.5816;2.9529,2.7303,.8631;3.635,1.7403,-.4277;3.6254,1.1413,1.2247; 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 "1-OCTANOL" 203.5614999999999 AuxInfo=1/0/N:14,7,8,9,12,13,10,11,6,1,5,4,2,3/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,13.1,14.1/rA:27nClO1O1NNCCCCC3C3C3C3CHHHHHHHHHHHHH/rB:;;;;s4;s6;s6;s6;s2s4;s3s4s5;s5;s1s10s12;s12;s7;s7;s7;s8;s8;s8;s9;s9;s9;s5;s14;s14;s14;/rC:2.8607,-1.2339,-.4726;.0367,-1.7838,-.9413;-1.5657,2.2652,.2126;-.8517,.0782,.0668;.621,1.8529,.4193;-2.2362,-.5224,.1886;-2.1413,-1.9566,.7338;-3.081,.2401,1.221;-2.9238,-.5014,-1.1716;.2087,-.7168,-.3923;-.675,1.4422,.2261;1.7277,1.081,.2571;1.5372,-.1884,-.1476;3.0531,1.7116,.4938;-1.5209,-2.0027,1.6314;-3.1436,-2.2727,1.0227;-1.7716,-2.6822,.0187;-3.4459,1.2004,.8756;-2.5454,.3849,2.1611;-3.9546,-.3716,1.4457;-2.3747,-1.0846,-1.9103;-3.9243,-.9296,-1.0887;-3.0312,.517,-1.5471;.736,2.844,.5816;2.9529,2.7303,.8631;3.635,1.7403,-.4277;3.6254,1.1413,1.2247; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES 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! ( 0.2s) GEPOL surface points 1052 GEPOL Volume 1575.0330 GEPOL Surface-area 820.2135 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.2s -1071.07028937 1075.41268148 -2146.48297084 -3602.16118504 1455.67821419 -0.02608060 -2138.81063421 1067.74034484 2.00311868 57.000104408323 57.000104408323 114.000208816647 -79.521946779679 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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0.0000 0.0000 0.0000 0.0000 -2765.3948 -522.8956 -522.8554 -394.1143 -394.0810 -283.8728 -283.1168 -282.0023 -281.3384 -281.1680 -279.9010 -279.1499 -279.1072 -279.0905 -260.6832 -199.5273 -199.2845 -199.2769 -32.8609 -32.0226 -30.0321 -28.9022 -27.1970 -25.2904 -24.5324 -22.9538 -21.8990 -21.8133 -20.9323 -20.6214 -19.0430 -18.5864 -17.4308 -16.5541 -15.7631 -15.6365 -15.1678 -14.9557 -14.8156 -14.5191 -14.4549 -14.2291 -14.0630 -13.6161 -13.2714 -13.0412 -12.7603 -12.4428 -12.3054 -11.8727 -11.7457 -11.6657 -11.3180 -10.7163 -10.1157 -10.0513 -8.6638 0.8973 2.3024 3.1426 3.2004 3.6563 4.3838 4.4568 4.6245 4.8260 4.8742 4.9074 5.3086 5.5008 5.6555 5.7983 5.9936 6.0641 6.3839 6.4531 6.7277 6.8296 7.1118 7.3702 7.4135 7.6165 7.8528 8.0252 8.1664 8.3227 8.7067 9.0912 9.2125 9.3471 9.3610 9.6934 9.9045 10.0948 10.3288 10.3700 10.8340 10.9285 11.0843 11.1930 11.5041 11.6400 11.8779 12.0876 12.1895 12.2964 12.5338 12.6614 13.0909 13.4229 13.6068 13.7934 13.8210 14.0556 14.2285 14.3216 14.5034 14.6094 14.6794 14.7321 14.9202 15.0649 15.1407 15.1889 15.3576 15.6038 15.6934 15.7968 16.0659 16.1483 16.4154 16.5964 16.7881 16.9024 16.9486 17.4751 17.8299 17.9680 18.4571 18.5700 18.8713 18.9900 19.3488 19.5937 19.7947 20.1489 20.3745 20.5589 20.6802 20.8958 21.4234 21.6761 21.6915 22.3760 22.8241 22.8688 23.3256 23.5985 23.6986 24.0093 24.3027 24.4405 25.0176 25.1949 25.3421 25.6108 25.7839 26.1492 26.5120 26.5725 26.7013 27.2356 27.4988 27.7509 27.7949 28.2133 28.3400 28.5534 28.8495 28.9518 29.2420 29.5719 29.8445 30.2471 30.3816 30.6560 30.8690 31.0096 31.1728 31.5210 31.6254 31.9173 32.2827 32.5368 33.0699 33.4098 33.5164 33.7424 34.2142 34.4048 34.8115 35.2125 35.3770 35.4778 35.5322 35.9724 36.3242 36.5540 37.2491 37.5137 37.9321 38.1214 38.4216 38.6595 38.6855 38.8538 39.1519 39.2919 39.7368 40.0505 40.2869 40.5137 40.7703 41.0192 41.5287 41.6175 41.8134 42.3214 42.4636 42.8985 43.0663 43.2798 43.5569 43.6806 43.9238 43.9937 44.3625 44.6193 44.9082 45.0620 45.2058 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179.8739 182.3699 184.0463 186.0029 187.5981 188.6577 189.0985 193.8198 196.2587 196.8848 197.4304 200.7647 221.8125 223.5545 223.9366 227.4136 229.8138 295.0470 298.1807 313.0215 618.0276 624.0291 635.6508 641.1364 645.9545 646.4819 647.5111 648.7156 651.9177 713.4417 899.5961 906.5029 1200.3333 1200.7604 -0.0000000 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H -0.083547 -0.450769 -0.475141 -0.103800 -0.123921 0.223005 -0.322910 -0.310441 -0.333675 0.302487 0.372472 0.179196 -0.113698 -0.210506 0.109379 0.095218 0.115311 0.111451 0.110866 0.095360 0.103165 0.104223 0.102091 0.182506 0.090024 0.117176 0.114478 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 Cl O O N N C C C C C C C C C H H H H H H H H H H H H H 17.0835 8.4508 8.4751 7.1038 7.1239 5.7770 6.3229 6.3104 6.3337 5.6975 5.6275 5.8208 6.1137 6.2105 0.8906 0.9048 0.8847 0.8885 0.8891 0.9046 0.8968 0.8958 0.8979 0.8175 0.9100 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