Orca 4.2.1 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 33 34 35 36 37 38 O O O N N N N C C C 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 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 1227 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 903 ENuc 1675.1392369686 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 6.402e-06 Time for diagonalization 0.302 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.185 sec Total time needed 0.490 sec 8 8 8 7 7 7 7 6 6 6 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 1 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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" 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Epsilon 9.8629 Refrac 1.0000 Rsolv 1.3000 Surface type GEPOL SES Epsilon function type CPCM O N C H 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 1559 GEPOL Volume 2020.1426 GEPOL Surface-area 1109.1211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.5s -989.20702240 1675.13923697 -2664.34625937 -4673.07212162 2008.72586225 -0.02501499 -1974.23870419 985.03168179 2.00423879 77.000019165027 77.000019165027 154.000038330055 -94.234065895726 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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81.5624 81.7591 81.9600 82.0469 82.2534 82.4488 82.6185 82.9147 83.1804 83.2186 83.4836 83.6204 83.8558 83.9508 84.1839 84.2742 84.4660 84.6641 84.9220 85.0154 85.2216 85.2803 85.4288 85.8861 85.9620 86.0269 86.0992 86.4137 86.5198 86.7301 86.9022 86.9946 87.2588 87.4450 87.6338 87.7063 87.7454 87.9035 88.1366 88.1851 88.2653 88.3703 88.4220 88.6927 88.7696 89.0340 89.1224 89.3476 89.5107 89.7699 89.8811 89.9338 90.0267 90.2258 90.4030 90.5315 90.6632 90.7610 91.0157 91.0504 91.3211 91.6270 91.7608 92.1152 92.2435 92.3417 92.5234 92.7104 92.7651 92.8449 93.1439 93.5505 93.6757 93.7778 93.8713 93.9686 94.0867 94.1795 94.3555 94.5173 94.7172 94.9605 95.2129 95.4860 95.6440 95.8784 96.0567 96.3880 96.9074 96.9361 96.9947 97.3642 97.4464 97.6053 97.7726 97.9072 98.0516 98.3043 98.6244 98.8337 99.0472 99.1817 99.3896 99.5508 99.7282 100.1070 100.2128 100.4381 100.6223 100.8042 101.5349 101.6769 101.7388 101.8340 101.9919 102.1612 102.2288 102.2927 102.4049 102.8390 103.1273 103.5318 103.6406 103.7504 103.8634 104.0373 104.5184 104.6111 104.8339 105.2304 105.3410 105.5440 105.7191 105.9951 106.3480 106.4453 106.5827 106.6424 106.7059 106.8590 107.3906 107.4621 107.5145 107.5819 107.7602 108.0092 108.1868 108.2703 108.5644 108.8282 108.8686 109.2308 109.7017 109.7668 110.0065 110.2521 110.5593 110.7410 110.8870 111.0382 111.1887 111.3779 111.5542 111.8108 111.9453 112.2413 112.2741 112.5984 112.7729 113.0467 113.5085 113.8109 114.0516 114.1514 114.1658 114.3191 114.5560 114.9245 115.0755 115.2998 115.6559 115.6837 115.7278 115.9756 116.0887 116.3649 116.4041 116.7306 116.7663 117.0911 117.2212 117.3677 117.6525 117.7484 118.3172 118.5016 118.7321 118.9614 119.3059 119.5791 119.6504 119.7751 119.8940 120.4338 120.5551 120.7011 121.0066 121.0326 121.2236 121.3176 121.7072 121.8479 122.4463 122.7785 122.9450 123.3918 123.9088 124.1183 124.2737 124.5838 124.7571 125.2777 125.4452 125.8212 125.8857 125.9750 126.1951 126.2163 127.1263 127.5792 127.9256 128.3546 128.4763 128.8880 129.1286 129.3843 129.7903 129.9585 130.3166 130.6442 130.9042 130.9641 131.1942 131.3664 131.4678 131.6590 131.8775 131.9899 132.4154 132.7162 132.9137 133.1235 133.4965 133.7873 134.2274 134.6506 134.8118 135.0274 135.1626 135.2929 135.4573 135.9743 136.2647 136.3810 136.6365 136.9196 137.6518 137.7340 137.7909 138.5541 138.6195 139.0477 139.0619 139.5807 139.7660 140.0705 140.6147 140.7725 140.8730 140.9626 141.2126 141.3305 141.7660 141.7950 142.5271 142.7844 142.8202 143.4872 143.8357 144.0673 144.2861 144.3660 144.6301 144.7714 145.0417 145.5821 145.7455 146.3051 146.3401 146.5364 146.7359 147.0158 147.1533 147.3634 147.8892 148.0895 148.3771 148.8000 148.9373 149.1386 149.1987 149.3534 149.7454 149.8022 149.9761 150.3608 150.8625 151.2550 151.5430 151.6751 151.9955 152.1201 152.4771 152.6784 153.2113 153.4903 153.5604 153.7647 153.8804 154.1037 154.2715 154.4997 154.6571 155.0302 155.1583 155.1904 155.7962 156.4540 156.6246 157.0462 157.3559 157.6630 158.0079 158.5678 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