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:-2.1568,.306,1.0843;-1.0365,.355,-2.5112;-1.8305,-.3015,-.4623;1.1499,-1.2125,.4467;.4962,-2.3807,-.2858;2.6482,-1.1273,.1798;-.9833,-2.6119,.0197;3.3398,.052,.8589;-1.9667,-1.722,-.7288;2.8946,1.4193,.3507;3.6765,2.5629,.9788;-1.3392,.6205,-1.3546;-1.255,1.9109,-.6847;-1.6495,1.8676,.5971;.9806,-1.3187,1.5238;.6793,-.2717,.1593;1.0397,-3.2928,-.0213;.6292,-2.2581,-1.3659;2.8217,-1.0707,-.9009;3.1214,-2.0572,.5118;-1.1583,-2.5481,1.0989;-1.2483,-3.6356,-.2582;4.4207,-.0422,.7113;3.1789,-.0036,1.9417;-2.9906,-2.026,-.5002;-1.8371,-1.8404,-1.8042;3.0085,1.4535,-.7378;1.8285,1.5662,.5462;4.7443,2.4816,.7647;3.3409,3.5311,.6036;3.5611,2.5756,2.0648;-.9001,2.798,-1.187;-1.6841,2.6814,1.3067; 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 1056.1636975401 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 4.984e-05 Time for diagonalization 0.167 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.109 sec Total time needed 0.278 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:-2.1568,.306,1.0843;-1.0365,.355,-2.5112;-1.8305,-.3015,-.4623;1.1499,-1.2125,.4467;.4962,-2.3807,-.2858;2.6482,-1.1273,.1798;-.9833,-2.6119,.0197;3.3398,.052,.8589;-1.9667,-1.722,-.7288;2.8946,1.4193,.3507;3.6765,2.5629,.9788;-1.3392,.6205,-1.3546;-1.255,1.9109,-.6847;-1.6495,1.8676,.5971;.9806,-1.3187,1.5238;.6793,-.2717,.1593;1.0397,-3.2928,-.0213;.6292,-2.2581,-1.3659;2.8217,-1.0707,-.9009;3.1214,-2.0572,.5118;-1.1583,-2.5481,1.0989;-1.2483,-3.6356,-.2582;4.4207,-.0422,.7113;3.1789,-.0036,1.9417;-2.9906,-2.026,-.5002;-1.8371,-1.8404,-1.8042;3.0085,1.4535,-.7378;1.8285,1.5662,.5462;4.7443,2.4816,.7647;3.3409,3.5311,.6036;3.5611,2.5756,2.0648;-.9001,2.798,-1.187;-1.6841,2.6814,1.3067; 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:-2.1568,.306,1.0843;-1.0365,.355,-2.5112;-1.8305,-.3015,-.4623;1.1499,-1.2125,.4467;.4962,-2.3807,-.2858;2.6482,-1.1273,.1798;-.9833,-2.6119,.0197;3.3398,.052,.8589;-1.9667,-1.722,-.7288;2.8946,1.4193,.3507;3.6765,2.5629,.9788;-1.3392,.6205,-1.3546;-1.255,1.9109,-.6847;-1.6495,1.8676,.5971;.9806,-1.3187,1.5238;.6793,-.2717,.1593;1.0397,-3.2928,-.0213;.6292,-2.2581,-1.3659;2.8217,-1.0707,-.9009;3.1214,-2.0572,.5118;-1.1583,-2.5481,1.0989;-1.2483,-3.6356,-.2582;4.4207,-.0422,.7113;3.1789,-.0036,1.9417;-2.9906,-2.026,-.5002;-1.8371,-1.8404,-1.8042;3.0085,1.4535,-.7378;1.8285,1.5662,.5462;4.7443,2.4816,.7647;3.3409,3.5311,.6036;3.5611,2.5756,2.0648;-.9001,2.798,-1.187;-1.6841,2.6814,1.3067; 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! ( 0.4s) GEPOL surface points 1313 GEPOL Volume 1768.4082 GEPOL Surface-area 900.1157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.6s -958.86254724 1056.16369754 -2015.02624478 -3406.91698860 1391.89074382 -0.02008390 -1914.37634025 955.51379300 2.00350466 58.000142202597 58.000142202597 116.000284405194 -75.346315008709 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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108.1093 108.1708 108.5808 108.7201 109.0786 109.2555 109.4637 109.4955 109.6445 109.8302 110.0666 110.2353 110.5169 110.7451 111.0250 111.3971 111.5283 111.5799 111.8181 112.1278 112.5091 112.5233 112.7121 112.9564 113.1490 113.2976 113.7932 113.9658 114.1983 114.3313 114.6579 114.8251 114.8675 115.1576 115.3479 115.4692 115.9173 115.9952 116.1761 116.4122 116.5567 116.6162 116.9284 117.1435 117.5814 117.8648 117.9077 118.5732 118.6181 118.8900 119.0829 119.3463 119.4422 119.8564 119.9735 120.2582 120.6227 120.7808 121.0548 121.3271 121.6947 121.9741 122.0337 122.1170 122.2705 122.8580 123.0386 123.2313 123.5866 123.9082 124.0885 124.2965 124.7246 125.1602 125.3694 126.2510 126.3740 126.8713 127.1176 127.5370 128.1661 128.5461 128.8823 129.2973 129.5117 129.8418 130.1277 130.2391 130.6744 130.7678 131.1470 131.4309 132.1337 132.3153 132.7450 133.2081 133.4968 134.0561 134.1674 134.6244 134.8705 135.0470 135.5953 135.9583 136.2896 136.5157 136.7888 137.0323 137.2704 137.6826 137.9763 138.3032 138.6763 138.8998 139.3987 139.8558 140.0819 140.2964 140.8252 141.2978 141.3764 141.7780 141.8325 142.4211 142.6535 142.6795 143.3924 143.7387 143.8572 144.1776 145.2365 145.6154 145.9847 146.5167 146.6360 146.8896 147.0397 147.8887 148.6377 148.7283 148.9257 149.4388 149.7690 150.2164 150.4176 150.9925 151.1654 151.7977 152.2304 152.7439 153.0040 153.1234 153.4626 153.4859 153.9307 154.0734 154.2893 154.5950 154.9746 155.1705 155.3292 155.7986 155.8610 156.4674 156.7139 157.1059 157.1457 157.7237 158.1889 158.5052 158.6539 159.0329 159.4571 159.6838 159.9408 160.2959 160.9787 161.2357 161.8675 162.6858 163.0146 165.7103 167.7821 171.3421 177.0749 177.4255 182.5929 187.0644 187.3540 188.9843 189.2201 190.8432 193.6561 195.8944 198.0206 207.3401 245.3056 260.2926 260.9989 553.5169 619.9849 637.2287 637.6730 638.6626 639.1498 640.3304 641.8529 642.2165 643.1793 644.1550 646.1698 896.2331 1200.3914 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 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 0.113979 -0.536915 -0.075041 -0.062446 -0.108407 -0.136665 -0.137018 -0.129467 -0.098469 -0.061295 -0.288489 0.319765 -0.289985 -0.044916 0.065443 -0.018890 0.079499 0.066081 0.062963 0.072188 0.074239 0.090737 0.070199 0.057585 0.131646 0.099942 0.061029 0.041769 0.081399 0.089858 0.078340 0.157957 0.173384 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 15.8860 8.5369 7.0750 6.0624 6.1084 6.1367 6.1370 6.1295 6.0985 6.0613 6.2885 5.6802 6.2900 6.0449 0.9346 1.0189 0.9205 0.9339 0.9370 0.9278 0.9258 0.9093 0.9298 0.9424 0.8684 0.9001 0.9390 0.9582 0.9186 0.9101 0.9217 0.8420 0.8266 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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