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:-2.1087,.3414,1.1116;-1.0261,.2974,-2.496;-1.8257,-.2997,-.4308;1.1778,-1.2568,.4288;.4811,-2.3788,-.3359;2.626,-1.0625,-.0035;-.9823,-2.6127,.0425;3.3489,.0634,.7317;-1.9944,-1.7221,-.6674;2.7791,1.4528,.4641;3.5956,2.5593,1.1144;-1.3072,.5904,-1.3409;-1.1675,1.8863,-.6907;-1.5487,1.8763,.5958;1.1455,-1.4787,1.5014;.6378,-.3179,.3019;1.0345,-3.3058,-.1582;.5528,-2.1918,-1.4125;2.6576,-.865,-1.0809;3.1742,-1.9984,.147;-1.1068,-2.5381,1.1279;-1.2639,-3.6372,-.2139;4.4043,.0543,.4402;3.3336,-.1346,1.8095;-3.0088,-2.0079,-.3813;-1.9225,-1.8595,-1.746;2.7314,1.6207,-.6169;1.7474,1.5135,.8215;3.1712,3.5435,.9091;3.6349,2.4408,2.1994;4.6245,2.5636,.7486;-.783,2.7513,-1.2095;-1.5435,2.7009,1.2938; 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 1060.2495906117 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 4.951e-05 Time for diagonalization 0.168 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.121 sec Total time needed 0.292 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:-2.1087,.3414,1.1116;-1.0261,.2974,-2.496;-1.8257,-.2997,-.4308;1.1778,-1.2568,.4288;.4811,-2.3788,-.3359;2.626,-1.0625,-.0035;-.9823,-2.6127,.0425;3.3489,.0634,.7317;-1.9944,-1.7221,-.6674;2.7791,1.4528,.4641;3.5956,2.5593,1.1144;-1.3072,.5904,-1.3409;-1.1675,1.8863,-.6907;-1.5487,1.8763,.5958;1.1455,-1.4787,1.5014;.6378,-.3179,.3019;1.0345,-3.3058,-.1582;.5528,-2.1918,-1.4125;2.6576,-.865,-1.0809;3.1742,-1.9984,.147;-1.1068,-2.5381,1.1279;-1.2639,-3.6372,-.2139;4.4043,.0543,.4402;3.3336,-.1346,1.8095;-3.0088,-2.0079,-.3813;-1.9225,-1.8595,-1.746;2.7314,1.6207,-.6169;1.7474,1.5135,.8215;3.1712,3.5435,.9091;3.6349,2.4408,2.1994;4.6245,2.5636,.7486;-.783,2.7513,-1.2095;-1.5435,2.7009,1.2938; 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:-2.1087,.3414,1.1116;-1.0261,.2974,-2.496;-1.8257,-.2997,-.4308;1.1778,-1.2568,.4288;.4811,-2.3788,-.3359;2.626,-1.0625,-.0035;-.9823,-2.6127,.0425;3.3489,.0634,.7317;-1.9944,-1.7221,-.6674;2.7791,1.4528,.4641;3.5956,2.5593,1.1144;-1.3072,.5904,-1.3409;-1.1675,1.8863,-.6907;-1.5487,1.8763,.5958;1.1455,-1.4787,1.5014;.6378,-.3179,.3019;1.0345,-3.3058,-.1582;.5528,-2.1918,-1.4125;2.6576,-.865,-1.0809;3.1742,-1.9984,.147;-1.1068,-2.5381,1.1279;-1.2639,-3.6372,-.2139;4.4043,.0543,.4402;3.3336,-.1346,1.8095;-3.0088,-2.0079,-.3813;-1.9225,-1.8595,-1.746;2.7314,1.6207,-.6169;1.7474,1.5135,.8215;3.1712,3.5435,.9091;3.6349,2.4408,2.1994;4.6245,2.5636,.7486;-.783,2.7513,-1.2095;-1.5435,2.7009,1.2938; 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 1404 GEPOL Volume 1771.4046 GEPOL Surface-area 895.0623 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.6s -958.86254139 1060.24959061 -2019.11213200 -3415.07652767 1395.96439566 -0.01986533 -1914.37210178 955.50956039 2.00350910 58.000029820945 58.000029820945 116.000059641890 -75.345691928623 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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78.9513 79.4085 79.7702 80.0488 80.2700 80.6406 80.9822 81.0650 81.3624 81.6144 81.8059 82.0899 82.3283 82.3576 82.7264 83.0597 83.2832 83.4220 83.8879 84.0456 84.2739 84.4989 84.6061 84.9267 85.1044 85.3486 85.6950 85.9599 86.1120 86.3943 86.7472 86.8949 87.0518 87.2429 87.4197 87.4599 87.6638 87.8124 88.0167 88.2110 88.2189 88.5042 88.6976 88.8129 89.2023 89.4692 89.5522 89.6772 89.9372 90.0259 90.1618 90.4185 90.4987 90.6107 90.8127 90.9298 91.1429 91.1949 91.4132 91.5452 91.8378 92.2579 92.4090 92.5833 92.6418 93.0506 93.2199 93.4949 93.5706 93.7728 93.9943 94.3712 94.4863 94.8856 95.0822 95.3949 95.6754 95.9122 96.0877 96.3615 96.8632 97.0207 97.7640 97.8574 97.9699 98.3792 98.6179 98.9428 99.1897 99.6981 100.0338 100.3349 100.4063 100.8580 101.0283 101.2839 101.3609 101.7064 101.8566 102.0948 102.2964 102.4844 102.6293 103.0011 103.2719 103.5533 103.7427 104.1558 104.2475 104.3869 104.8183 105.1447 105.2038 105.2912 105.7318 106.5525 106.6417 107.0001 107.1518 107.4462 107.6537 108.1659 108.2988 108.4394 108.8712 109.0908 109.2626 109.4634 109.4974 109.5016 109.7172 110.0108 110.4306 110.6390 110.7450 111.1964 111.3997 111.5814 111.7466 111.9615 112.2713 112.3788 112.5348 112.8293 112.9502 113.3000 113.3606 114.0150 114.1413 114.1722 114.4088 114.7505 114.8680 115.0100 115.1286 115.4075 115.4997 115.9074 115.9762 116.0905 116.4949 116.6312 116.8653 117.1356 117.1854 117.7141 117.7811 117.8906 118.5906 118.6962 119.0001 119.0497 119.3433 119.5955 119.8644 119.9536 120.1581 120.6257 120.6995 120.9521 121.2484 121.5772 122.0450 122.1493 122.2299 122.3508 122.9057 122.9438 123.1878 123.6831 123.8673 124.1103 124.2793 124.8708 124.9891 125.3159 126.4849 126.5174 127.0890 127.1211 127.6177 128.1893 128.5773 129.0275 129.2049 129.5574 129.8520 130.1254 130.2494 130.6868 130.7566 131.1375 131.5444 132.1268 132.2430 132.9099 132.9691 133.6124 134.0705 134.2046 134.8110 135.0008 135.2525 135.6456 135.7375 136.3362 136.5470 136.8341 137.0884 137.2828 137.7014 137.9676 138.2138 138.6857 138.9197 139.4480 139.7002 140.1791 140.2377 140.7202 141.2786 141.4374 141.6771 141.9681 142.3951 142.5399 142.8400 143.1345 143.7333 143.8281 144.1860 145.1579 145.5289 146.0913 146.6171 146.7097 146.9019 147.0098 147.7845 148.6380 148.7396 148.9003 149.5008 149.7020 150.1627 150.5519 151.1150 151.1777 151.6765 152.2030 152.7564 152.9777 153.1159 153.2028 153.4838 153.8550 154.0199 154.1368 154.5729 155.0723 155.1908 155.2724 155.7322 155.8969 156.4808 156.6778 156.7992 156.9734 157.7850 158.1785 158.4859 158.5953 158.9864 159.4252 159.7864 159.8552 160.3386 161.0007 161.2138 162.2743 162.6359 163.3079 165.7739 167.7327 171.3388 177.1287 177.4401 182.6088 187.2113 187.3934 189.0866 189.1965 190.8132 193.6074 195.9120 198.0428 207.2905 245.2967 260.2844 261.0328 553.2591 620.1169 637.3976 637.6351 638.5747 638.8986 640.1238 641.9968 642.2716 643.2674 644.0335 646.2362 896.1633 1200.3665 -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 0.110974 -0.536507 -0.075613 -0.068127 -0.112624 -0.128252 -0.137161 -0.135756 -0.095834 -0.058283 -0.288226 0.319006 -0.290060 -0.042168 0.069946 -0.018840 0.082514 0.066218 0.061945 0.071965 0.073968 0.090253 0.070208 0.058819 0.130013 0.100488 0.059661 0.041725 0.090081 0.078467 0.080824 0.156774 0.173601 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 15.8890 8.5365 7.0756 6.0681 6.1126 6.1283 6.1372 6.1358 6.0958 6.0583 6.2882 5.6810 6.2901 6.0422 0.9301 1.0188 0.9175 0.9338 0.9381 0.9280 0.9260 0.9097 0.9298 0.9412 0.8700 0.8995 0.9403 0.9583 0.9099 0.9215 0.9192 0.8432 0.8264 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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1.1598 0.9381 0.9418 0.9959 0.9975 0.9010 1.0014 1.0084 0.9440 1.0149 1.0085 0.9319 1.0161 1.0029 0.9428 1.0067 1.0026 1.0022 0.9906 0.9414 0.9973 0.9919 1.0008 0.9936 1.0000 1.1014 1.7179 0.9763 0.9387 0 2 0 13 1 11 2 8 2 11 3 4 3 5 3 14 3 15 4 6 4 16 4 17 5 7 5 18 5 19 6 8 6 20 6 21 7 9 7 22 7 23 8 24 8 25 9 10 9 26 9 27 10 28 10 29 10 30 11 12 12 13 12 31 13 32 -0.015385313 -958.877926702594 21.98911 -22.43472 -0.44561 -3.04866 3.03376 -0.01491 4.27805 -2.27409 2.00396 2.05296 5.21821