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 27 28 29 30 31 32 S O N 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 1 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.4482,-.3457,.8024;-2.0486,1.2252,-2.3206;-2.3154,-.0171,-.415;2.1447,-.1724,-.411;1.2924,-.4053,.8334;3.5994,-.6144,-.2602;-.1255,.1506,.7311;4.3999,.2115,.7426;-.9684,-.5499,-.3268;5.8939,-.1027,.7561;6.2294,-1.5187,1.2037;-2.7462,.8548,-1.3846;-4.1231,1.2274,-1.0926;-4.5965,.6652,.0296;2.1162,.8906,-.6751;1.7094,-.7059,-1.2609;1.7688,.0604,1.6994;1.2514,-1.4778,1.0531;4.087,-.5452,-1.2382;3.625,-1.6737,.0146;-.0892,1.2212,.5097;-.6151,.0501,1.7042;4.0007,.0738,1.7524;4.2673,1.2728,.5075;-1.024,-1.6227,-.1272;-.5331,-.4363,-1.3187;6.3101,.0731,-.241;6.3952,.6066,1.4205;5.8369,-2.2722,.5194;7.3092,-1.6673,1.259;5.8199,-1.7284,2.1944;-4.6842,1.896,-1.7276;-5.5789,.7811,.4636; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 972.5210015525 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 4.656e-05 Time for diagonalization 0.173 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.123 sec Total time needed 0.299 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.4482,-.3457,.8024;-2.0486,1.2252,-2.3206;-2.3154,-.0171,-.415;2.1447,-.1724,-.411;1.2924,-.4053,.8334;3.5994,-.6144,-.2602;-.1254,.1506,.7311;4.3999,.2115,.7426;-.9684,-.5499,-.3268;5.8939,-.1027,.7561;6.2294,-1.5187,1.2037;-2.7462,.8548,-1.3846;-4.1231,1.2274,-1.0926;-4.5965,.6652,.0296;2.1162,.8906,-.6751;1.7094,-.7059,-1.2608;1.7688,.0604,1.6994;1.2514,-1.4778,1.0531;4.087,-.5452,-1.2382;3.625,-1.6737,.0146;-.0892,1.2212,.5097;-.6151,.0501,1.7042;4.0007,.0738,1.7524;4.2673,1.2728,.5075;-1.024,-1.6227,-.1272;-.5331,-.4363,-1.3187;6.3101,.0731,-.241;6.3952,.6066,1.4205;5.8369,-2.2722,.5194;7.3092,-1.6673,1.259;5.8199,-1.7284,2.1944;-4.6842,1.896,-1.7276;-5.5789,.7811,.4636; 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" 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-3.4482,-.3457,.8024;-2.0486,1.2252,-2.3206;-2.3154,-.0171,-.415;2.1447,-.1724,-.411;1.2924,-.4053,.8334;3.5994,-.6144,-.2602;-.1255,.1506,.7311;4.3999,.2115,.7426;-.9684,-.5499,-.3268;5.8939,-.1027,.7561;6.2294,-1.5187,1.2037;-2.7462,.8548,-1.3846;-4.1231,1.2274,-1.0926;-4.5965,.6652,.0296;2.1162,.8906,-.6751;1.7094,-.7059,-1.2609;1.7688,.0604,1.6994;1.2514,-1.4778,1.0531;4.087,-.5452,-1.2382;3.625,-1.6737,.0146;-.0892,1.2212,.5097;-.6151,.0501,1.7042;4.0007,.0738,1.7524;4.2673,1.2728,.5075;-1.024,-1.6227,-.1272;-.5331,-.4363,-1.3187;6.3101,.0731,-.241;6.3952,.6066,1.4205;5.8369,-2.2722,.5194;7.3092,-1.6673,1.259;5.8199,-1.7284,2.1944;-4.6842,1.896,-1.7276;-5.5789,.7811,.4636; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM S O N C H 2.4900 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! ( 0.3s) GEPOL surface points 1313 GEPOL Volume 1742.8158 GEPOL Surface-area 954.4636 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -958.86318006 972.52100155 -1931.38418161 -3239.48058385 1308.09640223 -0.02057105 -1914.36931318 955.50613313 2.00351337 58.000120977580 58.000120977580 116.000241955159 -75.343606913155 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 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107.5896 107.8904 108.0960 108.3020 108.4100 108.5180 108.6597 108.7733 109.1683 109.3234 109.5290 109.6443 110.0940 110.4189 110.5599 110.9521 111.0221 111.3501 111.6550 111.7001 112.0528 112.4364 112.6959 112.9901 113.4213 113.7584 113.9094 114.0620 114.2312 114.4329 114.5479 114.7074 114.7903 115.1426 115.2789 115.4118 115.6174 115.7491 115.8067 116.0033 116.2965 116.7890 116.8521 117.0419 117.2397 117.5376 117.7836 117.8328 118.3462 118.7946 118.9283 119.2408 119.3680 119.7781 119.9911 120.3205 120.4096 120.8843 120.9358 121.2866 121.5030 121.6293 121.9653 122.1152 122.5198 122.8494 122.9654 123.1421 123.4790 123.6892 123.8026 124.2534 124.9597 125.1338 125.6591 126.4000 126.6286 127.0606 127.5961 127.7096 127.8383 128.3135 128.6560 128.9257 129.5692 129.6787 129.8096 130.0126 130.2917 130.6090 130.8913 131.2804 131.6562 131.9627 132.2535 132.7260 133.3003 133.6365 133.9313 134.1400 134.1684 135.3450 135.5656 135.7532 136.0285 136.3338 136.3670 136.5657 137.0780 137.3303 137.6757 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27 28 29 30 31 32 S O N 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 0.115341 -0.549149 -0.074497 -0.132821 -0.134920 -0.142033 -0.116904 -0.111938 -0.077724 -0.118063 -0.275191 0.313614 -0.266182 -0.070176 0.066692 0.075020 0.079201 0.067496 0.075729 0.063229 0.079269 0.077379 0.060387 0.070288 0.126057 0.093887 0.055643 0.069346 0.079182 0.091560 0.079375 0.159394 0.171507 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 S O N 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 15.8847 8.5491 7.0745 6.1328 6.1349 6.1420 6.1169 6.1119 6.0777 6.1181 6.2752 5.6864 6.2662 6.0702 0.9333 0.9250 0.9208 0.9325 0.9243 0.9368 0.9207 0.9226 0.9396 0.9297 0.8739 0.9061 0.9444 0.9307 0.9208 0.9084 0.9206 0.8406 0.8285 16.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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