Gaussian 16 GINC-ESTREMERA APULGAR Optimization metominostrobin_E CONF1 octanol EM64L-G16RevC.01 5-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7568,-1.8404,-.483;.2836,-.8679,2.2551;-.1618,2.4914,-.8045;-1.7729,2.2093,.763;-.4036,.1721,1.7614;1.4442,.3903,.1724;1.6947,-.8532,-.4126;2.4811,1.32,.2244;.1408,.7493,.7679;2.954,-1.1566,-.9126;3.7412,1.0195,-.2635;3.9758,-.2257,-.8297;-.5237,-1.561,-.8738;-.6195,1.9028,.1657;-1.5411,-2.2638,-.2431;-.8081,-.644,-1.8767;-2.858,-2.024,-.6037;-2.1329,-.4048,-2.2167;-3.162,-1.0852,-1.5816;-2.6693,3.2403,.3042;-.3851,-1.4184,3.3808;2.2999,2.2868,.6764;3.1269,-2.1268,-1.3611;4.5338,1.753,-.2018;4.9555,-.474,-1.2165;-1.3012,-2.9874,.5262;-.0146,-.1122,-2.3865;-3.6513,-2.5683,-.1075;-2.3558,.3203,-2.9888;-2.0676,1.6339,1.5371;-4.1921,-.8901,-1.8492;-2.1458,3.9396,-.3425;-3.0623,3.7922,1.1571;-3.5105,2.8205,-.2519;-.4334,-.7027,4.2039;.2069,-2.2771,3.6903;-1.3937,-1.7499,3.1281; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3615714/Gau-18449.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3615714/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metominostrobin_E CONF1 octanol 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3636 1.3677 1.3407 1.4203 1.2236 1.3346 1.4412 1.0085 1.2714 1.3968 1.3937 1.4773 1.3885 1.3842 1.0825 1.507 1.3847 1.0827 1.3879 1.0817 1.0822 1.3881 1.3884 1.3863 1.083 1.3884 1.0828 1.3893 1.0825 1.3876 1.0824 1.0821 1.0869 1.0892 1.0923 1.0919 1.0879 1.0913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 120.7162 110.5636 124.012 117.7105 118.0863 114.867 118.425 122.9207 118.6353 122.8724 116.5508 120.5342 121.2861 119.1289 119.57 125.6175 116.3454 118.0356 120.0479 119.3264 120.6249 119.5009 119.9807 120.5184 120.1911 119.4936 120.3135 116.9312 122.2211 120.8287 124.5863 119.7603 115.6525 119.3738 119.9146 120.7108 119.0868 120.9554 119.956 120.5177 119.3402 120.1386 120.7353 119.1177 120.1468 119.4255 120.2837 120.2901 110.4989 109.7349 111.4755 108.2798 108.3798 108.3861 111.3603 105.9744 111.6743 109.0839 109.4391 109.2107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 45.3523 -137.0134 -143.4736 38.0986 178.3366 -64.06 177.4423 58.6218 3.0493 -177.2988 177.9161 -2.432 -19.7698 -139.1023 100.816 165.3813 46.0489 -74.0329 -1.8549 178.5953 178.3881 0.8451 -0.0035 -177.5465 -1.3355 -179.9181 177.1263 -1.4564 62.3524 -118.1047 -116.036 63.5069 -177.4522 2.2419 0.241 179.9351 0.7274 -179.2752 179.3039 -0.6987 -178.9901 1.34 1.4245 -178.2454 -0.8716 179.6078 179.4383 -0.0822 0.3931 179.9097 -179.6043 -0.0877 -179.7645 0.5563 -1.3135 179.0074 -179.6516 -0.1463 1.9808 -178.5139 -0.3284 -179.6511 179.3481 0.0255 -1.0237 179.1389 179.466 -0.3714 1.2648 -179.0484 -179.418 0.2688 -0.5807 179.7325 179.255 -0.4318 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 579 A 558 A 884 579 1723.2770017982 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.19D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.04D-07 NBFU= 556 Berny optimization. local minimum Step number 172 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00050 0.00195 0.00311 0.00519 0.00558 0.00717 0.01163 0.01431 0.01583 0.01668 0.01791 0.01894 0.02043 0.02110 0.02178 0.02204 0.02214 0.02252 0.02261 0.02287 0.02336 0.02341 0.02422 0.02441 0.02708 0.03092 0.03962 0.04550 0.06243 0.06694 0.07056 0.09274 0.09435 0.10583 0.10844 0.12162 0.13048 0.13771 0.14618 0.15019 0.15388 0.15704 0.15809 0.15899 0.15929 0.16040 0.16121 0.16227 0.16879 0.17123 0.17848 0.18708 0.20047 0.20725 0.21135 0.21684 0.21899 0.22037 0.22957 0.23467 0.23616 0.24407 0.26082 0.28163 0.29509 0.31217 0.34004 0.34371 0.34469 0.34607 0.34694 0.34854 0.35293 0.35526 0.35640 0.35654 0.35724 0.35731 0.35782 0.35822 0.35904 0.36210 0.37127 0.38473 0.41450 0.42087 0.42586 0.43353 0.43495 0.44677 0.45363 0.45979 0.46597 0.47011 0.47537 0.47817 0.48182 0.48280 0.50250 0.52701 0.54606 0.71271 0.79413 0.85971 -1.38407719e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61867 2.62343 2.60378 2.71714 2.33475 2.53464 2.74871 1.90836 2.42080 2.65103 2.64205 2.80664 2.62746 2.63211 2.04672 2.86043 2.63239 2.04769 2.63496 2.04816 2.04888 2.63229 2.63407 2.63197 2.04762 2.63557 2.04674 2.63958 2.04948 2.63435 2.04905 2.04853 2.06512 2.05840 2.06666 2.06589 2.05979 2.06532 2.08268 1.91976 2.12514 2.06552 2.08286 1.98567 2.06967 2.10831 2.10520 2.12277 2.04845 2.11087 2.10763 2.07635 2.09909 2.18712 2.02625 2.06962 2.08925 2.07312 2.12080 2.09188 2.09100 2.10031 2.09674 2.08715 2.09924 2.03651 2.13256 2.11378 2.15418 2.10268 2.02611 2.08121 2.07964 2.12219 2.07713 2.09942 2.10647 2.10201 2.08449 2.09664 2.10530 2.07996 2.09792 2.08678 2.09824 2.09816 1.93558 1.89279 1.93331 1.90410 1.89355 1.90414 1.92976 1.83491 1.92909 1.92113 1.92623 1.92089 0.95730 -2.23414 -2.55019 0.61856 3.13705 -1.08001 3.13033 1.05813 0.05118 -3.06872 3.04278 -0.07711 -1.10184 3.09089 1.00175 2.19119 0.10073 -1.98840 0.00389 3.12417 3.11443 0.02445 -0.02415 -3.11413 -0.02637 3.13149 3.11221 -0.01312 1.18310 -1.93669 -1.95541 1.20798 -3.09838 0.04877 -0.00627 3.14087 0.01022 -3.13117 3.13533 -0.00605 2.73502 -0.42758 -0.42638 2.69420 -0.01045 -3.14148 3.12544 -0.00560 0.00852 3.13948 -3.13329 -0.00233 -3.12756 0.03209 -0.01280 -3.13633 3.13162 -0.02940 0.01836 3.14053 -0.00203 -3.13307 3.12104 -0.00999 -0.00921 3.13010 -3.13129 0.00802 0.01094 -3.12999 -3.14129 0.00098 -0.00524 3.13569 3.13866 -0.00360 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00002 0.00000 -0.00001 0.00000 -0.00010 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 -0.00005 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 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-0.00011 -0.00002 -0.00012 -0.00002 -0.00007 -0.00005 -0.00009 -0.00002 -0.00002 0.00007 0.00008 -0.00002 -0.00001 0.00002 0.00004 0.00005 0.00003 0.00004 0.00002 2.61870 2.62345 2.60378 2.71718 2.33478 2.53462 2.74872 1.90836 2.42081 2.65102 2.64204 2.80665 2.62745 2.63213 2.04671 2.86039 2.63240 2.04769 2.63498 2.04816 2.04888 2.63229 2.63408 2.63198 2.04761 2.63558 2.04675 2.63958 2.04948 2.63436 2.04905 2.04853 2.06513 2.05840 2.06667 2.06589 2.05980 2.06532 2.08264 1.91976 2.12513 2.06553 2.08290 1.98561 2.06969 2.10826 2.10524 2.12271 2.04848 2.11089 2.10761 2.07636 2.09910 2.18711 2.02627 2.06961 2.08923 2.07313 2.12081 2.09188 2.09100 2.10030 2.09675 2.08714 2.09925 2.03649 2.13259 2.11378 2.15420 2.10266 2.02611 2.08122 2.07962 2.12220 2.07713 2.09942 2.10647 2.10201 2.08449 2.09663 2.10530 2.07996 2.09793 2.08678 2.09825 2.09816 1.93558 1.89280 1.93330 1.90412 1.89354 1.90415 1.92978 1.83490 1.92904 1.92115 1.92623 1.92091 0.95747 -2.23398 -2.55027 0.61846 3.13729 -1.07984 3.13048 1.05828 0.05111 -3.06870 3.04294 -0.07687 -1.10190 3.09082 1.00168 2.19091 0.10044 -1.98870 0.00389 3.12410 3.11440 0.02444 -0.02409 -3.11405 -0.02634 3.13152 3.11215 -0.01317 1.18321 -1.93651 -1.95522 1.20825 -3.09836 0.04883 -0.00627 3.14092 0.01018 -3.13117 3.13528 -0.00606 2.73508 -0.42761 -0.42638 2.69412 -0.01046 -3.14146 3.12538 -0.00563 0.00855 3.13948 -3.13329 -0.00237 -3.12752 0.03215 -0.01275 -3.13626 3.13162 -0.02951 0.01834 3.14040 -0.00206 -3.13314 3.12100 -0.01008 -0.00924 3.13009 -3.13122 0.00810 0.01091 -3.12999 -3.14126 0.00101 -0.00519 3.13572 3.13870 -0.00358 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.001162 0.000336 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.791909e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3857 1.3883 1.3779 1.4378 1.2355 1.3413 1.4546 1.0099 1.281 1.4029 1.3981 1.4852 1.3904 1.3929 1.0831 1.5137 1.393 1.0836 1.3944 1.0838 1.0842 1.3929 1.3939 1.3928 1.0836 1.3947 1.0831 1.3968 1.0845 1.394 1.0843 1.084 1.0928 1.0893 1.0936 1.0932 1.09 1.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3286 109.9942 121.7614 118.3458 119.3391 113.7704 118.5835 120.7974 120.6189 121.6258 117.3673 120.9441 120.7585 118.966 120.2689 125.3129 116.0956 118.5807 119.7052 118.781 121.5131 119.8558 119.8055 120.3387 120.1344 119.585 120.2778 116.6835 122.1869 121.1109 123.4256 120.475 116.0877 119.2447 119.1547 121.5923 119.0106 120.2879 120.6921 120.4366 119.4323 120.1284 120.6248 119.1729 120.2022 119.5637 120.2206 120.2157 110.9006 108.4492 110.7704 109.097 108.4921 109.0991 110.5673 105.1324 110.5285 110.0727 110.3649 110.0589 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 54.8492 -128.0065 -146.1149 35.4406 179.7395 -61.8802 179.355 60.6264 2.9323 -175.8247 174.3387 -4.4183 -63.131 177.0947 57.3963 125.5457 5.7715 -113.927 0.223 179.0015 178.4436 1.4007 -1.3835 -178.4264 -1.511 179.4209 178.3165 -0.7516 67.7868 -110.964 -112.0368 69.2124 -177.524 2.7941 -0.3592 179.9589 0.5853 -179.4027 179.6412 -0.3467 156.7052 -24.4985 -24.4299 154.3664 -0.5987 -179.9937 179.0743 -0.3207 0.4881 179.8788 -179.524 -0.1333 -179.1958 1.8389 -0.7333 -179.6987 179.4289 -1.6844 1.0522 179.9389 -0.1165 -179.5117 178.8227 -0.5724 -0.5278 179.3416 -179.4099 0.4596 0.6266 -179.335 -179.9825 0.0559 -0.3 179.6616 179.8319 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0403595921 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7568,-1.8405,-.483;.2836,-.8679,2.2551;-.1618,2.4914,-.8046;-1.7729,2.2093,.763;-.4036,.1721,1.7614;1.4442,.3903,.1724;1.6947,-.8532,-.4126;2.4811,1.32,.2244;.1408,.7493,.7679;2.954,-1.1566,-.9126;3.7412,1.0195,-.2635;3.9758,-.2257,-.8297;-.5237,-1.561,-.8738;-.6195,1.9028,.1657;-1.5411,-2.2638,-.2431;-.8081,-.644,-1.8767;-2.858,-2.024,-.6037;-2.1329,-.4048,-2.2167;-3.162,-1.0852,-1.5816;-2.6693,3.2403,.3042;-.3851,-1.4184,3.3808;2.2999,2.2868,.6764;3.1269,-2.1268,-1.3611;4.5338,1.753,-.2018;4.9555,-.474,-1.2165;-1.3012,-2.9874,.5262;-.0146,-.1122,-2.3865;-3.6513,-2.5683,-.1075;-2.3558,.3203,-2.9888;-2.0676,1.6339,1.5371;-4.1921,-.89,-1.8492;-2.1458,3.9396,-.3425;-3.0624,3.7922,1.1571;-3.5105,2.8205,-.2518;-.4334,-.7027,4.2039;.2069,-2.2771,3.6903;-1.3937,-1.7499,3.1281; 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0.4158189 0.2769074 0.2688247 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.23D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.68D-07 NBFU= 556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 -1.10335609e+00 -1.27121934e-01 1.59098513e+00 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 8 8 8 7 7 6 6 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 0.003367283 -0.012091394 0.002931942 0.013048125 -0.013053390 0.002749397 0.004757247 0.009286410 -0.014004498 -0.004995922 0.000534023 0.004063476 -0.015493078 0.009588492 0.002241785 -0.000555367 0.000623214 0.002258157 0.005586175 0.004293447 -0.001535561 0.000743781 0.005037922 0.001971299 0.004511322 0.003946384 -0.007673377 0.002208465 -0.004184934 -0.001385582 0.003371026 0.003299881 0.000251074 0.004648442 -0.001450611 -0.001942896 -0.007450590 0.000770393 -0.001518877 0.000783140 -0.005806657 0.008543890 -0.000149261 -0.004409431 0.002984203 0.002405607 0.002293704 -0.004560451 -0.003512618 -0.002578241 0.002445514 -0.000804577 0.003109115 -0.003642277 -0.004626078 0.001047513 -0.001208574 -0.004881235 0.005541348 -0.002062110 -0.004353003 -0.006456472 0.010125785 -0.001239831 0.000799196 0.000111528 -0.001502411 -0.000992385 -0.000209382 0.001102539 0.001028680 0.000098712 0.001393723 -0.000306294 -0.000678820 0.001713898 0.000545614 0.000554113 0.001074829 -0.000031882 0.001544482 -0.001170600 -0.000761718 0.000703550 -0.000206986 0.001053552 -0.001023347 0.000312587 -0.002191482 0.001634358 -0.001408375 0.000238185 -0.000465232 0.001939178 0.000160848 -0.000912206 -0.000834282 0.000641734 0.001850926 -0.001081242 -0.001223561 -0.001335695 0.000637516 0.002402517 0.000076444 0.001752988 -0.001086526 -0.000599894 -0.001092415 0.000382807 -0.002381857 0.015493078 0.004285177 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.771623548673 -954.771624713746 -0.000001165073 -954.771624718514 -0.000000004768 -954.771624729012 -0.000000010499 -954.771624730441 -0.000000001429 -954.771624730575 -0.000000000134 -954.771624730540 0.000000000035 -954.771624730537 0.000000000004 -954.771624731 8 9.508134839513e+02 -5.661513839083e+03 2.038979133122e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT491146.800S Fri May 6 12:33:34 2022 Mulliken charges: 1 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 O O O N N C C 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 -0.028960 0.247073 -0.423459 -0.173764 -0.412133 1.071553 -1.138109 -0.228992 0.646400 -0.115629 -0.174448 -0.268671 0.058348 -0.414548 -0.373566 -0.160091 -0.234111 0.062231 -0.260976 -0.230064 -0.280129 0.161158 0.159263 0.158686 0.163592 0.160235 0.192429 0.160000 0.161463 0.309241 0.155384 0.175206 0.166261 0.179182 0.172146 0.185143 0.172658 -0.00000 -19.18445 -19.17035 -19.10320 -14.38618 -14.34527 -10.28808 -10.24776 -10.24304 -10.23594 -10.21557 -10.20033 -10.19757 -10.18564 -10.18325 -10.18130 -10.18041 -10.18040 -10.17842 -10.17760 -10.17756 -10.17441 -1.11443 -1.08845 -1.05212 -0.93603 -0.90081 -0.87104 -0.85742 -0.77359 -0.77137 -0.75627 -0.73606 -0.72982 -0.69060 -0.65372 -0.63459 -0.61734 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2.35089 2.36166 2.37853 2.40747 2.42755 2.43097 2.43642 2.44139 2.45621 2.46537 2.47646 2.48993 2.50064 2.51192 2.52077 2.52675 2.54917 2.57619 2.59301 2.60858 2.61627 2.62984 2.63318 2.64751 2.66191 2.67476 2.67810 2.70243 2.71865 2.72929 2.73638 2.74423 2.75188 2.75643 2.76376 2.77736 2.78621 2.79334 2.79544 2.80841 2.81007 2.81209 2.82121 2.82654 2.83698 2.84128 2.85335 2.86257 2.87307 2.88658 2.88962 2.90878 2.92129 2.93314 2.93552 2.94355 2.96438 2.99027 3.00425 3.01927 3.02635 3.03588 3.05188 3.07586 3.08866 3.11265 3.12957 3.13157 3.14293 3.15910 3.17356 3.19835 3.21855 3.25923 3.28327 3.30483 3.33328 3.35074 3.36127 3.39269 3.39828 3.42398 3.43704 3.46626 3.54392 3.55015 3.55824 3.56506 3.59017 3.60725 3.64944 3.66349 3.67835 3.71634 3.77694 3.79004 3.79456 3.82939 3.83240 3.93162 3.98616 3.99953 4.00360 4.03043 4.03511 4.03847 4.09430 4.11605 4.14170 4.16282 4.17663 4.18645 4.25516 4.30361 4.35138 4.69991 4.84109 4.84750 4.87054 4.98468 5.05459 5.13549 5.21359 5.28634 5.45015 5.47016 5.74577 5.83241 5.89208 23.60809 23.64621 23.87152 23.92666 23.93469 23.94536 23.95386 23.96992 23.98606 24.00001 24.07613 24.07940 24.09685 24.10238 24.18804 24.19586 35.55876 35.65003 49.92077 49.99727 50.04564 1-A. Mulliken charges: 1 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 O O O N N C C 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 -0.053738 0.136411 -0.420863 -0.117989 -0.314756 1.002383 -1.147812 -0.267611 0.601274 0.012077 -0.084560 -0.298203 0.076734 -0.444654 -0.374001 0.050433 -0.328407 -0.144115 -0.203446 -0.267413 -0.274702 0.163137 0.162837 0.162470 0.166723 0.163265 0.190691 0.163540 0.165776 0.303153 0.159256 0.179989 0.173667 0.181768 0.172911 0.185734 0.168040 -0.00000 -1.13894314e+00 -4.94196218e-01 1.18211000e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.8949 -1.2561 3.0046 4.3573 -98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541 14.7798 -16.0691 1.2894 -3.8980 -5.2802 4.1541 -24.4065 10.9737 75.9346 4.0508 17.3813 -23.6598 -3.1978 -18.5138 25.4029 11.1694 -3117.5684 -1856.9631 -1423.9541 -61.8951 -111.5286 -82.2631 10.9586 71.0131 -12.9746 -798.2082 -813.9556 -610.0226 -20.0406 -33.7134 -11.2865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -954.7716247 5.598E-9 1.215E-5 11.7469574,-12.0985311,0.3515738,-2.5782752,-3.5497244,-2.0132776 C01 [X(C16H16N2O3)] -1.2976171 -0.8075521 0.7764373 -0.000012742 -0.000063005 0.000037306 0.000018159 0.000053121 -0.000044358 0.000000001 0.000018535 0.000001498 0.000016609 -0.000010019 0.000004031 -0.000008309 0.000015886 0.000018792 0.000005141 -0.000010650 -0.000029806 0.000005159 0.000000261 -0.000002627 0.000014930 0.000004482 0.000002524 -0.000010355 -0.000011141 -0.000008799 -0.000002012 -0.000004548 0.000003933 -0.000000374 0.000001694 0.000000738 0.000001775 -0.000001582 -0.000001815 0.000003745 0.000002202 0.000001719 -0.000023859 -0.000007224 0.000024670 -0.000000432 -0.000007367 0.000002136 -0.000005485 -0.000004069 -0.000014630 -0.000003194 0.000003046 0.000007018 0.000007428 0.000007073 -0.000001818 -0.000008171 -0.000001285 -0.000001744 -0.000002475 -0.000001541 -0.000000090 -0.000003807 0.000001680 0.000017551 0.000001338 -0.000003153 -0.000000274 -0.000000854 0.000001140 -0.000004641 0.000002114 0.000001143 -0.000001601 -0.000000671 -0.000002315 -0.000001974 0.000005409 0.000007760 0.000000576 0.000002405 0.000008988 0.000005806 -0.000002481 -0.000002183 -0.000002985 -0.000002844 0.000000723 0.000003204 0.000002455 -0.000006357 -0.000002195 -0.000001355 -0.000000274 0.000000491 0.000004737 0.000002382 -0.000000607 -0.000002889 -0.000002189 0.000000955 0.000000993 0.000002600 -0.000004580 -0.000001803 0.000002003 -0.000001011 0.000003249 -0.000000762 -0.000000925 -0.000001536 0.000004946 -0.000006469 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.769,-.3963;.5585,-.827,2.4921;-.0835,2.7402,-.3369;-1.9149,1.8288,.6462;-.2327,.1925,2.0093;1.5055,.3895,.2812;1.6363,-.8423,-.3772;2.5969,1.2633,.2883;.237,.758,.9602;2.8328,-1.2041,-.986;3.7992,.9063,-.3175;3.9173,-.3306,-.9502;-.6453,-1.3851,-.8587;-.6028,1.8711,.3712;-1.7472,-1.978,-.2466;-.8042,-.4778,-1.9048;-3.0279,-1.6442,-.6804;-2.0927,-.1478,-2.3242;-3.2069,-.7237,-1.7156;-2.8489,2.7841,.0711;-.0392,-1.3981,3.6686;2.4996,2.22,.7867;2.8952,-2.1644,-1.4842;4.6385,1.5917,-.2944;4.8494,-.6147,-1.4256;-1.5873,-2.6753,.5672;.062,-.0239,-2.3705;-3.8883,-2.098,-.2007;-2.2196,.5659,-3.1306;-2.2715,1.0367,1.1613;-4.2056,-.4583,-2.0432;-2.6209,3.8001,.4025;-3.8548,2.5207,.3955;-2.8069,2.7579,-1.0214;-.1187,-.6493,4.4611;.6386,-2.1953,3.9737;-1.0238,-1.8118,3.436; Gaussian 16 GINC-ESTREMERA APULGAR Optimization metominostrobin_E CONF1 octanol EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.769,-.3963;.5585,-.827,2.4921;-.0835,2.7402,-.3369;-1.9149,1.8288,.6462;-.2327,.1925,2.0093;1.5055,.3895,.2812;1.6363,-.8423,-.3772;2.5969,1.2633,.2883;.237,.758,.9602;2.8328,-1.2041,-.986;3.7992,.9063,-.3175;3.9173,-.3306,-.9502;-.6453,-1.3851,-.8587;-.6028,1.8711,.3711;-1.7472,-1.978,-.2466;-.8042,-.4778,-1.9048;-3.028,-1.6442,-.6804;-2.0927,-.1478,-2.3242;-3.2069,-.7237,-1.7156;-2.8489,2.7841,.0711;-.0392,-1.3981,3.6686;2.4996,2.22,.7867;2.8952,-2.1644,-1.4842;4.6385,1.5917,-.2944;4.8494,-.6147,-1.4256;-1.5873,-2.6753,.5672;.062,-.0239,-2.3705;-3.8883,-2.098,-.2007;-2.2196,.5659,-3.1306;-2.2715,1.0367,1.1613;-4.2056,-.4583,-2.0432;-2.6209,3.8001,.4025;-3.8548,2.5207,.3955;-2.8069,2.7579,-1.0214;-.1187,-.6493,4.4611;.6386,-2.1953,3.9737;-1.0238,-1.8118,3.436; Optimization metominostrobin_E CONF1 octanol Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/octanol/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3857 1.3883 1.3779 1.4378 1.2355 1.3413 1.4546 1.0099 1.281 1.4029 1.3981 1.4852 1.3904 1.3929 1.0831 1.5137 1.393 1.0836 1.3944 1.0838 1.0842 1.3929 1.3939 1.3928 1.0836 1.3947 1.0831 1.3968 1.0845 1.394 1.0843 1.084 1.0928 1.0893 1.0936 1.0932 1.09 1.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 119.3286 109.9942 121.7614 118.3458 119.3391 113.7704 118.5835 120.7974 120.6189 121.6258 117.3673 120.9441 120.7585 118.966 120.2689 125.3129 116.0956 118.5807 119.7052 118.781 121.5131 119.8558 119.8055 120.3387 120.1344 119.585 120.2778 116.6835 122.1869 121.1109 123.4256 120.475 116.0877 119.2447 119.1547 121.5923 119.0106 120.2879 120.6921 120.4366 119.4323 120.1284 120.6248 119.1729 120.2022 119.5637 120.2206 120.2157 110.9006 108.4492 110.7704 109.097 108.4921 109.0991 110.5673 105.1324 110.5285 110.0727 110.3649 110.0589 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 54.8492 -128.0065 -146.1149 35.4406 179.7395 -61.8802 179.355 60.6264 2.9323 -175.8247 174.3387 -4.4183 -63.131 177.0947 57.3963 125.5457 5.7715 -113.927 0.223 179.0015 178.4436 1.4007 -1.3835 -178.4264 -1.511 179.4209 178.3165 -0.7516 67.7868 -110.964 -112.0368 69.2124 -177.524 2.7941 -0.3592 179.9589 0.5853 -179.4027 179.6412 -0.3467 156.7052 -24.4985 -24.4299 154.3664 -0.5987 -179.9937 179.0743 -0.3207 0.4881 179.8788 -179.524 -0.1333 -179.1958 1.8389 -0.7333 -179.6987 179.4289 -1.6844 1.0522 179.9389 -0.1165 -179.5117 178.8227 -0.5724 -0.5278 179.3416 -179.4099 0.4596 0.6266 -179.335 -179.9825 0.0559 -0.3 179.6616 179.8319 -0.2065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00036 0.00073 0.00319 0.00435 0.00519 0.00884 0.01461 0.01647 0.01700 0.01719 0.01736 0.01784 0.01816 0.02078 0.02158 0.02208 0.02310 0.02375 0.02455 0.02492 0.02588 0.02733 0.02838 0.02900 0.02906 0.03040 0.03199 0.04735 0.05343 0.05964 0.06016 0.06712 0.08314 0.08334 0.10630 0.10715 0.11068 0.11280 0.11381 0.11952 0.12102 0.12115 0.12285 0.12339 0.12761 0.13006 0.16803 0.16959 0.17269 0.17678 0.17805 0.17857 0.18173 0.18493 0.18755 0.19023 0.19182 0.19315 0.19495 0.20360 0.21638 0.22697 0.23293 0.23609 0.25289 0.26573 0.29469 0.30282 0.31251 0.32997 0.33220 0.33287 0.33345 0.34109 0.34357 0.34642 0.35439 0.35493 0.35581 0.35719 0.35785 0.35800 0.35908 0.35942 0.36021 0.36173 0.36616 0.37152 0.38451 0.38994 0.40891 0.41872 0.43812 0.45754 0.46187 0.46256 0.46426 0.46538 0.46748 0.48167 0.50346 0.50978 0.62866 0.71749 0.74843 Angle between quadratic step and forces= 79.13 degrees. 1 2 3 0.04983914 0.00063240 0.00000012 0.00028287 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61867 2.62343 2.60378 2.71714 2.33475 2.53464 2.74871 1.90836 2.42080 2.65103 2.64205 2.80664 2.62746 2.63211 2.04672 2.86043 2.63239 2.04769 2.63496 2.04816 2.04888 2.63229 2.63407 2.63197 2.04762 2.63557 2.04674 2.63958 2.04948 2.63435 2.04905 2.04853 2.06512 2.05840 2.06666 2.06589 2.05979 2.06532 2.08268 1.91976 2.12514 2.06552 2.08286 1.98567 2.06967 2.10831 2.10520 2.12277 2.04845 2.11087 2.10763 2.07635 2.09909 2.18712 2.02625 2.06962 2.08925 2.07312 2.12080 2.09188 2.09100 2.10031 2.09674 2.08715 2.09924 2.03651 2.13256 2.11378 2.15418 2.10268 2.02611 2.08121 2.07964 2.12219 2.07713 2.09942 2.10647 2.10201 2.08449 2.09664 2.10530 2.07996 2.09792 2.08678 2.09824 2.09816 1.93558 1.89279 1.93331 1.90410 1.89355 1.90414 1.92976 1.83491 1.92909 1.92113 1.92623 1.92089 0.95730 -2.23414 -2.55019 0.61856 3.13705 -1.08001 3.13033 1.05813 0.05118 -3.06872 3.04278 -0.07711 -1.10184 3.09089 1.00175 2.19119 0.10073 -1.98840 0.00389 3.12417 3.11443 0.02445 -0.02415 -3.11413 -0.02637 3.13149 3.11221 -0.01312 1.18310 -1.93669 -1.95541 1.20798 -3.09838 0.04877 -0.00627 3.14087 0.01022 -3.13117 3.13533 -0.00605 2.73502 -0.42758 -0.42638 2.69420 -0.01045 -3.14148 3.12544 -0.00560 0.00852 3.13948 -3.13329 -0.00233 -3.12756 0.03209 -0.01280 -3.13633 3.13162 -0.02940 0.01836 3.14053 -0.00203 -3.13307 3.12104 -0.00999 -0.00921 3.13010 -3.13129 0.00802 0.01094 -3.12999 -3.14129 0.00098 -0.00524 3.13569 3.13866 -0.00360 0.00003 0.00001 -0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00010 -0.00002 0.00000 -0.00001 0.00000 -0.00010 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00006 -0.00005 0.00011 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00003 -0.00005 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00131 0.00012 0.00149 0.00010 0.00016 -0.00029 0.00019 -0.00021 -0.00015 -0.00033 -0.00071 0.00089 -0.00080 0.00055 0.00001 -0.00083 0.00058 -0.00002 -0.00028 0.00003 -0.00002 0.00030 0.00023 -0.00001 -0.00006 0.00002 -0.00003 -0.00003 0.00001 -0.00012 0.00000 -0.00003 -0.00006 -0.00000 -0.00004 -0.00005 0.00001 0.00020 -0.00323 -0.00047 -0.00023 0.00074 -0.00115 -0.00137 0.00050 -0.00452 0.00401 -0.00404 0.00336 0.00070 -0.00096 0.00062 0.00034 -0.00183 0.00027 0.00161 -0.00082 0.00062 0.00020 0.00053 -0.00032 -0.00020 0.00007 0.00004 -0.00011 -0.00052 0.00098 -0.00046 0.00060 -0.00030 -0.00026 0.00020 0.00014 -0.00031 0.00016 0.00046 -0.00060 0.00013 -0.00004 -0.00008 0.00020 -0.00021 0.00001 -0.00022 0.00011 0.00011 -0.00052 0.00005 -0.00012 0.00031 0.00024 0.00006 0.00007 0.00013 -0.00030 0.00004 0.00021 -0.00016 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-0.00066 0.00183 0.00124 0.00024 0.00042 -0.00060 -0.00042 -0.00066 -0.00025 -0.00006 0.00034 0.00057 0.00016 0.00039 -0.00002 2.61998 2.62355 2.60526 2.71724 2.33491 2.53435 2.74890 1.90815 2.42065 2.65071 2.64134 2.80752 2.62667 2.63266 2.04673 2.85960 2.63297 2.04766 2.63468 2.04819 2.04886 2.63259 2.63430 2.63196 2.04756 2.63559 2.04672 2.63955 2.04948 2.63423 2.04905 2.04850 2.06507 2.05840 2.06662 2.06584 2.05981 2.06551 2.07945 1.91929 2.12490 2.06626 2.08170 1.98429 2.07017 2.10379 2.10921 2.11873 2.05181 2.11157 2.10667 2.07697 2.09943 2.18529 2.02652 2.07124 2.08843 2.07374 2.12100 2.09240 2.09068 2.10010 2.09681 2.08719 2.09913 2.03599 2.13355 2.11333 2.15478 2.10238 2.02586 2.08141 2.07978 2.12187 2.07729 2.09988 2.10587 2.10215 2.08444 2.09655 2.10550 2.07975 2.09794 2.08656 2.09836 2.09827 1.93506 1.89285 1.93318 1.90441 1.89378 1.90420 1.92984 1.83504 1.92879 1.92117 1.92644 1.92073 0.98665 -2.20423 -2.56935 0.59906 3.12978 -1.07401 3.13618 1.06424 0.04962 -3.07234 3.03615 -0.08581 -1.10148 3.09115 1.00199 2.19652 0.10596 -1.98320 0.00683 3.13042 3.11454 0.02392 -0.02121 -3.11183 -0.02538 3.13279 3.11035 -0.01466 1.20213 -1.92104 -1.93348 1.22653 -3.09871 0.04835 -0.00619 3.14087 0.00924 -3.13135 3.13404 -0.00655 2.68507 -0.47553 -0.47329 2.64930 -0.01049 3.14128 3.12548 -0.00593 0.00900 3.14035 -3.13360 -0.00225 -3.12700 0.03080 -0.01189 -3.13727 3.13098 -0.02922 0.01737 3.14035 -0.00210 -3.13373 3.12287 -0.00875 -0.00897 3.13052 -3.13189 0.00760 0.01028 -3.13024 -3.14135 0.00132 -0.00466 3.13585 3.13905 -0.00362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000112 0.000018 0.159473 0.049573 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.639253e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1716.9880066629 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412739966 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.038530 0.000000 4.562049 4.597945 0.000000 4.515128 4.071639 2.269616 0.000000 3.215316 1.377859 3.466694 2.713903 0.000000 2.434560 2.695371 2.903963 3.728778 2.458953 0.000000 1.385743 3.065106 3.974185 4.559932 3.203023 1.402867 0.000000 3.691462 3.658065 3.123578 4.561115 3.480628 1.398111 2.408222 0.000000 2.891681 2.227656 2.390521 2.424012 1.281032 1.485209 2.511464 2.505149 0.000000 2.371683 4.172756 4.948166 5.865426 4.507722 2.430466 1.390393 2.787099 3.791500 0.000000 4.166466 4.626096 4.294084 5.867741 4.709512 2.426229 2.782033 1.392852 3.787303 2.415561 0.000000 3.652336 4.835033 5.080590 6.420702 5.123903 2.802052 2.406902 2.412043 4.287049 1.393002 1.394362 0.000000 1.388261 3.603930 4.195979 3.769018 3.299171 3.012416 2.394190 4.340708 2.946076 3.485174 5.029667 4.683781 0.000000 3.911603 3.623098 1.235497 1.341276 2.374474 2.578381 3.596675 3.257927 1.513675 4.806464 4.558784 5.198486 3.480945 0.000000 2.367350 3.760532 5.003781 3.913682 3.477687 4.057582 3.571398 5.446437 3.588728 4.703430 6.251991 5.941013 1.392949 4.062857 0.000000 2.435523 4.616475 3.651458 3.614083 4.012030 3.296284 2.902130 4.405511 3.289253 3.820944 5.062273 4.819246 1.393890 3.276840 2.426868 0.000000 3.647287 4.857464 5.292525 3.880778 4.292050 5.060908 4.742347 6.405528 4.372833 5.885190 7.297051 7.073505 2.403277 4.398215 1.392778 2.793723 0.000000 3.691720 5.539622 4.040709 3.572427 4.728147 4.474862 4.263663 5.550624 4.127398 5.212271 6.312960 6.167795 2.402847 3.682541 2.790223 1.394684 2.411607 0.000000 4.168013 5.647456 4.863642 3.709813 4.853937 5.237677 5.026112 6.453519 4.606035 6.102567 7.327847 7.175952 2.780911 4.227154 2.421145 2.422669 1.396803 1.394036 0.000000 5.734636 5.523736 2.795674 1.454554 4.161436 4.973830 5.785208 5.658309 3.797158 7.021759 6.919129 7.518333 4.806465 2.443082 4.898149 4.327197 4.495132 3.860751 3.952817 0.000000 4.132472 1.437847 5.759518 4.802685 2.306666 4.129900 4.414111 5.045630 3.472821 5.472733 5.994377 6.174657 4.567640 4.677423 4.310703 5.700423 5.282661 6.457070 6.283198 6.190879 0.000000 4.571314 3.995115 2.864547 4.433997 3.615351 2.143467 3.387906 1.083076 2.699442 3.870160 2.152650 3.395893 5.059107 3.149474 6.060238 5.043520 6.902034 6.031091 6.891366 5.425565 5.276525 0.000000 2.565091 4.802073 5.851850 6.604607 5.248162 3.401498 2.134975 3.870400 4.645529 1.083589 3.407010 2.166234 3.678852 5.653593 4.808173 4.087416 6.000029 5.445327 6.274134 7.739555 5.979041 4.953403 0.000000 5.250235 5.501034 4.859843 6.624746 5.567112 3.404725 3.865863 2.148368 4.652092 3.399387 1.083839 2.155380 6.090879 5.290724 7.315920 6.041447 8.330333 7.242649 8.302483 7.590528 6.820913 2.477527 4.308510 0.000000 4.516319 5.814263 6.064151 7.484514 6.186879 3.886259 3.387479 3.396789 5.371216 2.146466 2.155052 1.084218 5.577348 6.255661 6.838414 5.675473 7.979186 7.015576 8.062223 8.547218 7.103723 4.295471 2.494759 2.488478 0.000000 2.561419 3.424296 5.692706 4.516688 3.484143 4.363527 3.826632 5.753090 3.907668 4.910603 6.528807 6.172567 2.141260 4.655894 1.083552 3.399013 2.166821 3.873478 3.412207 5.625165 3.694088 6.380833 4.956019 7.596738 7.046161 0.000000 2.690516 4.953445 3.434667 4.054735 4.395051 3.047328 2.668625 3.892567 3.425672 3.314740 4.364310 4.120041 2.153797 3.398450 3.406269 1.083090 3.876780 2.158770 3.406477 4.724314 6.194279 4.576560 3.659835 5.278746 4.915383 4.287209 0.000000 4.510661 5.351622 6.156536 4.475596 4.847047 5.959244 5.668192 7.320838 5.149929 6.825581 8.254506 8.038161 3.384935 5.184087 2.144893 3.878249 1.084535 3.396533 2.155930 4.998835 5.502359 7.773328 6.904157 9.291303 8.946906 2.493466 4.961292 0.000000 4.573033 6.424409 4.134671 3.994034 5.523250 5.054512 4.942892 5.947626 4.775598 5.767094 6.652512 6.574134 3.383245 4.071872 3.874511 2.143635 3.397249 1.084309 2.154033 3.945552 7.405420 6.352353 6.027113 7.492016 7.366889 4.957693 2.476121 4.297094 0.000000 4.310342 3.640557 3.151795 1.009861 2.364066 3.931836 4.600941 4.951227 2.531963 5.973803 6.249591 6.680494 3.548226 2.026094 3.368333 3.721246 3.339359 3.685631 3.500076 2.138924 4.147087 4.929901 6.628770 7.083420 7.754104 3.821046 4.363882 3.780897 4.317951 0.000000 5.251927 6.587992 5.489420 4.208490 5.712349 6.224023 6.086918 7.394182 5.498763 7.156338 8.301651 8.197077 3.864913 4.922967 3.403059 3.404283 2.156492 2.153949 1.084035 4.101707 7.132080 7.755091 7.324232 9.245487 9.077346 4.311003 4.302085 2.486801 2.485051 4.030470 0.000000 6.485931 5.990475 2.847566 2.108108 4.615248 5.354868 6.346998 5.802929 4.211130 7.530872 7.078890 7.851170 5.690370 2.791982 5.879767 5.188918 5.565893 4.827084 5.029403 1.092816 6.659908 5.372538 8.340432 7.619814 8.867801 6.559494 5.432382 6.062816 4.806740 2.886896 5.160176 0.000000 6.239256 5.922865 3.848046 2.074852 4.598357 5.769592 6.485304 6.573966 4.491011 7.778639 7.854858 8.387265 5.208533 3.316382 5.009224 4.856794 4.380335 4.197943 3.924587 1.089259 6.374097 6.373557 8.428866 8.571762 9.429202 5.671806 5.428328 4.657075 4.350701 2.301170 3.865841 1.777535 0.000000 5.703721 6.043392 2.808130 2.107125 4.732158 5.089500 5.754883 5.757605 4.146304 6.892424 6.896704 7.399894 4.675844 2.753878 4.914492 3.906527 4.420840 3.263561 3.572609 1.093628 6.850462 5.631821 7.546989 7.571138 8.375919 5.790607 4.217686 5.042100 3.098194 2.830764 3.653046 1.774373 1.778220 0.000000 5.037212 2.089729 5.874636 4.890880 2.594780 4.603112 5.150355 5.333332 3.789917 6.220090 6.372169 6.758142 5.396160 4.828497 5.155584 6.405009 5.990703 7.084419 6.906118 6.206001 1.093222 5.346927 6.835595 7.089927 7.702994 4.628604 6.862540 6.167693 7.970235 4.285602 7.684114 6.521581 6.366868 6.992410 0.000000 4.390902 2.018354 6.592638 5.812584 3.212444 4.589935 4.664364 5.420252 4.238476 5.513192 6.166349 6.202552 5.065256 5.572716 4.852897 6.291960 5.950473 7.163556 7.022980 7.224101 1.089996 5.754609 5.906092 6.968293 7.027216 4.097499 6.730281 6.158541 8.140335 5.179285 7.917521 7.702189 7.432063 7.833109 1.789182 0.000000 4.164746 2.089020 5.986619 4.672319 2.584249 4.603856 4.749322 5.698505 3.784535 5.898824 6.688612 6.770995 4.332371 4.809754 3.756695 5.509277 4.581447 6.090290 5.699940 5.981246 1.092918 5.973934 6.300084 7.586842 7.717649 3.048520 6.171773 4.638189 7.085452 3.852951 6.479038 6.576190 6.002473 6.627982 1.794765 1.788782 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7042,-1.8257,.1374;.9464,.0947,2.4797;-.2631,2.3887,-1.317;-1.8989,1.8634,.166;.0384,.8578,1.7787;1.5377,.4465,-.1264;1.667,-.9376,-.3149;2.5631,1.2819,-.5794;.3398,1.0141,.5435;2.8017,-1.4749,-.9124;3.7036,.7503,-1.1766;3.8238,-.6295,-1.3379;-.6163,-1.6555,-.2558;-.6354,1.8253,-.2824;-1.5952,-2.0056,.6713;-.9592,-1.1898,-1.5241;-2.9379,-1.8723,.3262;-2.3077,-1.055,-1.8534;-3.3003,-1.3907,-.9339;-2.9556,2.5309,-.5781;.534,-.023,3.8521;2.4654,2.3522,-.4455;2.8651,-2.5491,-1.0401;4.4935,1.4117,-1.5135;4.7077,-1.0505,-1.8037;-1.293,-2.3593,1.6499;-.1871,-.9203,-2.2343;-3.7026,-2.1365,1.0485;-2.5773,-.6828,-2.8355;-2.1385,1.3049,.9725;-4.3464,-1.2782,-1.195;-2.7552,3.6018,-.6641;-3.8956,2.3858,-.0472;-3.0448,2.1128,-1.5847;.5031,.96,4.3295;1.294,-.6449,4.3253;-.4426,-.509,3.9185; 0.4158189 0.2769074 0.2688247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.23D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.68D-07 NBFU= 556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.771624730549 -954.771624730511 0.000000000038 -954.771624730519 -0.000000000008 -954.771624731 3 9.508134833465e+02 -5.661513837353e+03 2.038979131997e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.61D-14 1.00D-09 XBig12= 2.75D+02 6.01D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.61D-14 1.00D-09 XBig12= 4.34D+01 9.90D-01. 111 vectors produced by pass 2 Test12= 3.61D-14 1.00D-09 XBig12= 3.87D-01 4.84D-02. 111 vectors produced by pass 3 Test12= 3.61D-14 1.00D-09 XBig12= 2.18D-03 3.53D-03. 111 vectors produced by pass 4 Test12= 3.61D-14 1.00D-09 XBig12= 4.97D-06 1.50D-04. 101 vectors produced by pass 5 Test12= 3.61D-14 1.00D-09 XBig12= 7.77D-09 5.75D-06. 47 vectors produced by pass 6 Test12= 3.61D-14 1.00D-09 XBig12= 1.15D-11 2.42D-07. 3 vectors produced by pass 7 Test12= 3.61D-14 1.00D-09 XBig12= 1.73D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 706 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 348.667 0.565 251.224 -26.081 -26.956 285.460 372.346 -0.228 287.586 -34.246 -38.902 331.083 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32181.800S Fri May 6 13:40:45 2022 -19.18445 -19.17035 -19.10320 -14.38618 -14.34527 -10.28808 -10.24776 -10.24304 -10.23594 -10.21557 -10.20033 -10.19757 -10.18564 -10.18325 -10.18130 -10.18041 -10.18040 -10.17842 -10.17760 -10.17756 -10.17441 -1.11443 -1.08845 -1.05212 -0.93603 -0.90081 -0.87104 -0.85742 -0.77359 -0.77137 -0.75627 -0.73606 -0.72982 -0.69060 -0.65372 -0.63459 -0.61734 -0.61684 -0.59399 -0.58000 -0.55593 -0.53902 -0.52735 -0.50528 -0.49641 -0.48371 -0.47619 -0.47214 -0.47072 -0.45944 -0.45271 -0.44710 -0.44123 -0.43047 -0.42125 -0.41788 -0.40484 -0.40306 -0.39718 -0.39339 -0.37788 -0.37513 -0.36975 -0.36667 -0.36459 -0.34920 -0.33495 -0.30619 -0.28465 -0.27770 -0.27018 -0.26468 -0.26219 -0.25376 -0.23490 -0.06337 -0.02447 -0.02254 -0.01738 -0.00687 0.00277 0.01472 0.01884 0.02157 0.03188 0.03508 0.03736 0.03792 0.04285 0.04567 0.04821 0.05567 0.05695 0.06306 0.06708 0.07104 0.07374 0.07863 0.08161 0.08675 0.09046 0.09637 0.10091 0.10559 0.11117 0.11255 0.11789 0.11927 0.12279 0.12378 0.12464 0.12929 0.13450 0.13906 0.14039 0.14527 0.15179 0.15523 0.15553 0.15907 0.16143 0.16504 0.16888 0.17246 0.17615 0.17735 0.18268 0.18661 0.18779 0.19267 0.19671 0.19906 0.20057 0.20406 0.20562 0.20945 0.21261 0.21399 0.21616 0.21885 0.22217 0.22447 0.22668 0.22878 0.23366 0.23473 0.23777 0.24465 0.24804 0.25061 0.25156 0.25462 0.25813 0.26308 0.26574 0.26871 0.27026 0.27428 0.27562 0.27794 0.28788 0.28952 0.29094 0.29674 0.29969 0.30351 0.30870 0.31011 0.31240 0.31382 0.31842 0.32719 0.32785 0.33635 0.33665 0.34047 0.34205 0.34513 0.35106 0.35408 0.35844 0.36215 0.36809 0.37439 0.38079 0.38859 0.39018 0.39443 0.40412 0.40951 0.41694 0.42684 0.43767 0.44291 0.45016 0.46377 0.47448 0.48151 0.48891 0.49784 0.50214 0.50781 0.52578 0.53229 0.53803 0.53838 0.54629 0.55040 0.55347 0.56366 0.56437 0.57106 0.57736 0.58193 0.58304 0.59026 0.59975 0.60802 0.61745 0.62704 0.63687 0.63724 0.63919 0.64293 0.65718 0.66121 0.66607 0.67397 0.68030 0.68701 0.69253 0.69846 0.70215 0.70391 0.70913 0.71253 0.71328 0.71899 0.72356 0.73032 0.73164 0.73588 0.74977 0.74981 0.75916 0.76411 0.76608 0.77071 0.77941 0.78729 0.79264 0.79998 0.80150 0.81383 0.81672 0.82515 0.83411 0.83754 0.83958 0.85380 0.85668 0.86373 0.87180 0.87533 0.89286 0.90475 0.90811 0.91266 0.92312 0.93270 0.93607 0.95197 0.95455 0.96807 0.98022 0.98517 0.99845 1.00360 1.01291 1.03644 1.04037 1.05639 1.06359 1.07033 1.07348 1.07941 1.08705 1.08849 1.09794 1.10362 1.12063 1.12922 1.13586 1.14186 1.15242 1.16936 1.17303 1.19148 1.20576 1.20891 1.23495 1.23901 1.25309 1.25464 1.28534 1.29659 1.30636 1.32032 1.33895 1.35686 1.35916 1.37023 1.39794 1.41599 1.42169 1.42488 1.44118 1.45171 1.46422 1.47620 1.47704 1.49590 1.50288 1.51989 1.52558 1.53482 1.53880 1.54970 1.55337 1.55930 1.57111 1.57610 1.57988 1.58225 1.58761 1.59680 1.60662 1.61061 1.61471 1.62985 1.65458 1.65981 1.66117 1.66806 1.67492 1.67923 1.69014 1.69152 1.69313 1.72180 1.72594 1.74107 1.75722 1.76140 1.77172 1.77509 1.77973 1.79195 1.80149 1.81549 1.81784 1.83099 1.84129 1.84938 1.85936 1.87121 1.87792 1.89793 1.90422 1.92488 1.92734 1.93139 1.93792 1.94344 1.95284 1.96022 1.97367 1.98164 1.98489 1.98764 2.00326 2.00502 2.01232 2.02067 2.03761 2.04362 2.04713 2.05213 2.07921 2.08417 2.09007 2.09802 2.11866 2.12789 2.14274 2.15490 2.16001 2.16410 2.20523 2.22460 2.24268 2.26861 2.28308 2.31067 2.33924 2.34406 2.35089 2.36166 2.37853 2.40747 2.42755 2.43097 2.43642 2.44139 2.45621 2.46537 2.47646 2.48993 2.50064 2.51192 2.52077 2.52675 2.54917 2.57619 2.59301 2.60858 2.61627 2.62984 2.63318 2.64751 2.66191 2.67476 2.67810 2.70243 2.71865 2.72929 2.73638 2.74423 2.75188 2.75643 2.76376 2.77736 2.78621 2.79334 2.79544 2.80841 2.81007 2.81209 2.82121 2.82654 2.83698 2.84128 2.85335 2.86257 2.87307 2.88658 2.88962 2.90878 2.92129 2.93314 2.93552 2.94355 2.96438 2.99027 3.00425 3.01927 3.02635 3.03588 3.05188 3.07586 3.08866 3.11265 3.12957 3.13157 3.14293 3.15910 3.17356 3.19835 3.21855 3.25923 3.28327 3.30483 3.33328 3.35074 3.36127 3.39269 3.39828 3.42398 3.43704 3.46626 3.54392 3.55015 3.55824 3.56506 3.59017 3.60725 3.64944 3.66349 3.67835 3.71634 3.77694 3.79004 3.79456 3.82939 3.83240 3.93162 3.98616 3.99953 4.00360 4.03043 4.03511 4.03847 4.09430 4.11605 4.14170 4.16282 4.17663 4.18645 4.25516 4.30361 4.35138 4.69991 4.84109 4.84750 4.87054 4.98468 5.05459 5.13549 5.21359 5.28634 5.45015 5.47016 5.74577 5.83241 5.89208 23.60809 23.64621 23.87152 23.92666 23.93469 23.94536 23.95386 23.96992 23.98606 24.00001 24.07613 24.07940 24.09685 24.10238 24.18804 24.19586 35.55876 35.65003 49.92077 49.99727 50.04564 1-A. Mulliken charges: 1 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 O O O N N C C 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 -0.053738 0.136411 -0.420863 -0.117989 -0.314756 1.002383 -1.147812 -0.267611 0.601274 0.012077 -0.084560 -0.298203 0.076734 -0.444654 -0.374001 0.050433 -0.328407 -0.144115 -0.203446 -0.267413 -0.274702 0.163137 0.162837 0.162470 0.166723 0.163265 0.190691 0.163540 0.165776 0.303153 0.159256 0.179989 0.173667 0.181768 0.172911 0.185734 0.168040 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C -0.053738 0.136411 -0.420863 0.185164 -0.314756 1.002383 -1.147812 -0.104474 0.601274 0.174914 0.077910 -0.131480 0.076734 -0.444654 -0.210736 0.241124 -0.164867 0.021661 -0.044190 0.268011 0.251984 0.00000 -1.13894299e+00 -4.94196174e-01 1.18210968e+00 3.48667179e+02 5.64632020e-01 2.51223726e+02 -2.60811939e+01 -2.69563784e+01 2.85460109e+02 -17.6082 -11.3687 -0.0008 -0.0003 0.0011 6.3829 14.9166 36.7027 46.1857 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9331 36.1184 46.0890 54.5000 67.4690 75.3027 83.8305 108.3549 113.9270 118.6906 166.8955 172.9562 180.7926 234.0227 248.9532 272.9529 308.7385 318.7933 352.6587 374.3282 416.1534 420.7935 421.4384 466.4542 483.0165 500.1590 536.9153 579.1679 598.8681 619.5493 631.2308 644.5377 701.0893 726.0386 750.3624 765.1443 770.1480 791.9107 801.1573 821.2911 836.1517 884.8348 886.8235 914.7389 935.7299 967.6614 983.4351 996.0351 1002.2650 1003.4282 1013.4063 1041.3911 1046.6474 1057.6159 1098.6259 1107.1584 1141.0397 1146.9789 1167.7984 1175.3486 1180.2884 1184.8405 1190.4740 1205.5715 1214.8222 1234.1803 1246.7356 1293.3409 1311.3100 1320.2883 1329.7208 1347.6314 1452.4074 1462.3316 1468.3190 1469.0693 1472.6894 1480.4165 1484.8381 1492.3898 1505.6890 1513.3949 1552.1562 1606.1487 1624.6215 1628.1851 1643.0809 1653.3114 1675.7095 3028.7319 3033.6478 3089.4970 3104.5828 3140.8263 3142.4888 3166.6941 3172.6558 3175.1279 3184.5573 3186.3650 3193.5730 3194.3078 3197.4265 3199.8191 3614.7164 4.7617 4.4631 5.7747 3.9038 3.1159 4.3503 4.2075 1.7667 2.3672 1.3933 3.5686 2.8100 2.5674 4.7483 4.8131 4.4846 6.1414 4.8011 5.1621 4.5122 6.0634 7.7255 3.1589 3.6617 1.2429 3.1458 4.1089 6.8497 5.7843 5.1547 6.3331 6.3696 2.0214 3.1427 4.7016 1.6649 2.5702 3.5544 3.8061 3.5468 1.2656 3.7787 1.9381 1.5173 4.4717 1.4581 1.3606 4.8790 1.2977 1.3188 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Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metominostrobin_E CONF1 octanol Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1716.9880066629 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412739966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.038530 0.000000 4.562049 4.597945 0.000000 4.515128 4.071639 2.269616 0.000000 3.215316 1.377859 3.466694 2.713903 0.000000 2.434560 2.695371 2.903963 3.728778 2.458953 0.000000 1.385743 3.065106 3.974185 4.559932 3.203023 1.402867 0.000000 3.691462 3.658065 3.123578 4.561115 3.480628 1.398111 2.408222 0.000000 2.891681 2.227656 2.390521 2.424012 1.281032 1.485209 2.511464 2.505149 0.000000 2.371683 4.172756 4.948166 5.865426 4.507722 2.430466 1.390393 2.787099 3.791500 0.000000 4.166466 4.626096 4.294084 5.867741 4.709512 2.426229 2.782033 1.392852 3.787303 2.415561 0.000000 3.652336 4.835033 5.080590 6.420702 5.123903 2.802052 2.406902 2.412043 4.287049 1.393002 1.394362 0.000000 1.388261 3.603930 4.195979 3.769018 3.299171 3.012416 2.394190 4.340708 2.946076 3.485174 5.029667 4.683781 0.000000 3.911603 3.623098 1.235497 1.341276 2.374474 2.578381 3.596675 3.257927 1.513675 4.806464 4.558784 5.198486 3.480945 0.000000 2.367350 3.760532 5.003781 3.913682 3.477687 4.057582 3.571398 5.446437 3.588728 4.703430 6.251991 5.941013 1.392949 4.062857 0.000000 2.435523 4.616475 3.651458 3.614083 4.012030 3.296284 2.902130 4.405511 3.289253 3.820944 5.062273 4.819246 1.393890 3.276840 2.426868 0.000000 3.647287 4.857464 5.292525 3.880778 4.292050 5.060908 4.742347 6.405528 4.372833 5.885190 7.297051 7.073505 2.403277 4.398215 1.392778 2.793723 0.000000 3.691720 5.539622 4.040709 3.572427 4.728147 4.474862 4.263663 5.550624 4.127398 5.212271 6.312960 6.167795 2.402847 3.682541 2.790223 1.394684 2.411607 0.000000 4.168013 5.647456 4.863642 3.709813 4.853937 5.237677 5.026112 6.453519 4.606035 6.102567 7.327847 7.175952 2.780911 4.227154 2.421145 2.422669 1.396803 1.394036 0.000000 5.734636 5.523736 2.795674 1.454554 4.161436 4.973830 5.785208 5.658309 3.797158 7.021759 6.919129 7.518333 4.806465 2.443082 4.898149 4.327197 4.495132 3.860751 3.952817 0.000000 4.132472 1.437847 5.759518 4.802685 2.306666 4.129900 4.414111 5.045630 3.472821 5.472733 5.994377 6.174657 4.567640 4.677423 4.310703 5.700423 5.282661 6.457070 6.283198 6.190879 0.000000 4.571314 3.995115 2.864547 4.433997 3.615351 2.143467 3.387906 1.083076 2.699442 3.870160 2.152650 3.395893 5.059107 3.149474 6.060238 5.043520 6.902034 6.031091 6.891366 5.425565 5.276525 0.000000 2.565091 4.802073 5.851850 6.604607 5.248162 3.401498 2.134975 3.870400 4.645529 1.083589 3.407010 2.166234 3.678852 5.653593 4.808173 4.087416 6.000029 5.445327 6.274134 7.739555 5.979041 4.953403 0.000000 5.250235 5.501034 4.859843 6.624746 5.567112 3.404725 3.865863 2.148368 4.652092 3.399387 1.083839 2.155380 6.090879 5.290724 7.315920 6.041447 8.330333 7.242649 8.302483 7.590528 6.820913 2.477527 4.308510 0.000000 4.516319 5.814263 6.064151 7.484514 6.186879 3.886259 3.387479 3.396789 5.371216 2.146466 2.155052 1.084218 5.577348 6.255661 6.838414 5.675473 7.979186 7.015576 8.062223 8.547218 7.103723 4.295471 2.494759 2.488478 0.000000 2.561419 3.424296 5.692706 4.516688 3.484143 4.363527 3.826632 5.753090 3.907668 4.910603 6.528807 6.172567 2.141260 4.655894 1.083552 3.399013 2.166821 3.873478 3.412207 5.625165 3.694088 6.380833 4.956019 7.596738 7.046161 0.000000 2.690516 4.953445 3.434667 4.054735 4.395051 3.047328 2.668625 3.892567 3.425672 3.314740 4.364310 4.120041 2.153797 3.398450 3.406269 1.083090 3.876780 2.158770 3.406477 4.724314 6.194279 4.576560 3.659835 5.278746 4.915383 4.287209 0.000000 4.510661 5.351622 6.156536 4.475596 4.847047 5.959244 5.668192 7.320838 5.149929 6.825581 8.254506 8.038161 3.384935 5.184087 2.144893 3.878249 1.084535 3.396533 2.155930 4.998835 5.502359 7.773328 6.904157 9.291303 8.946906 2.493466 4.961292 0.000000 4.573033 6.424409 4.134671 3.994034 5.523250 5.054512 4.942892 5.947626 4.775598 5.767094 6.652512 6.574134 3.383245 4.071872 3.874511 2.143635 3.397249 1.084309 2.154033 3.945552 7.405420 6.352353 6.027113 7.492016 7.366889 4.957693 2.476121 4.297094 0.000000 4.310342 3.640557 3.151795 1.009861 2.364066 3.931836 4.600941 4.951227 2.531963 5.973803 6.249591 6.680494 3.548226 2.026094 3.368333 3.721246 3.339359 3.685631 3.500076 2.138924 4.147087 4.929901 6.628770 7.083420 7.754104 3.821046 4.363882 3.780897 4.317951 0.000000 5.251927 6.587992 5.489420 4.208490 5.712349 6.224023 6.086918 7.394182 5.498763 7.156338 8.301651 8.197077 3.864913 4.922967 3.403059 3.404283 2.156492 2.153949 1.084035 4.101707 7.132080 7.755091 7.324232 9.245487 9.077346 4.311003 4.302085 2.486801 2.485051 4.030470 0.000000 6.485931 5.990475 2.847566 2.108108 4.615248 5.354868 6.346998 5.802929 4.211130 7.530872 7.078890 7.851170 5.690370 2.791982 5.879767 5.188918 5.565893 4.827084 5.029403 1.092816 6.659908 5.372538 8.340432 7.619814 8.867801 6.559494 5.432382 6.062816 4.806740 2.886896 5.160176 0.000000 6.239256 5.922865 3.848046 2.074852 4.598357 5.769592 6.485304 6.573966 4.491011 7.778639 7.854858 8.387265 5.208533 3.316382 5.009224 4.856794 4.380335 4.197943 3.924587 1.089259 6.374097 6.373557 8.428866 8.571762 9.429202 5.671806 5.428328 4.657075 4.350701 2.301170 3.865841 1.777535 0.000000 5.703721 6.043392 2.808130 2.107125 4.732158 5.089500 5.754883 5.757605 4.146304 6.892424 6.896704 7.399894 4.675844 2.753878 4.914492 3.906527 4.420840 3.263561 3.572609 1.093628 6.850462 5.631821 7.546989 7.571138 8.375919 5.790607 4.217686 5.042100 3.098194 2.830764 3.653046 1.774373 1.778220 0.000000 5.037212 2.089729 5.874636 4.890880 2.594780 4.603112 5.150355 5.333332 3.789917 6.220090 6.372169 6.758142 5.396160 4.828497 5.155584 6.405009 5.990703 7.084419 6.906118 6.206001 1.093222 5.346927 6.835595 7.089927 7.702994 4.628604 6.862540 6.167693 7.970235 4.285602 7.684114 6.521581 6.366868 6.992410 0.000000 4.390902 2.018354 6.592638 5.812584 3.212444 4.589935 4.664364 5.420252 4.238476 5.513192 6.166349 6.202552 5.065256 5.572716 4.852897 6.291960 5.950473 7.163556 7.022980 7.224101 1.089996 5.754609 5.906092 6.968293 7.027216 4.097499 6.730281 6.158541 8.140335 5.179285 7.917521 7.702189 7.432063 7.833109 1.789182 0.000000 4.164746 2.089020 5.986619 4.672319 2.584249 4.603856 4.749322 5.698505 3.784535 5.898824 6.688612 6.770995 4.332371 4.809754 3.756695 5.509277 4.581447 6.090290 5.699940 5.981246 1.092918 5.973934 6.300084 7.586842 7.717649 3.048520 6.171773 4.638189 7.085452 3.852951 6.479038 6.576190 6.002473 6.627982 1.794765 1.788782 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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0.4158189 0.2769074 0.2688247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.23D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.68D-07 NBFU= 556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.771624730530 -954.771624731 1 9.508134834094e+02 -5.661513837415e+03 2.038979131996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT273.100S Fri May 6 13:41:21 2022 -19.18445 -19.17035 -19.10320 -14.38618 -14.34527 -10.28808 -10.24776 -10.24304 -10.23594 -10.21557 -10.20033 -10.19757 -10.18564 -10.18325 -10.18130 -10.18041 -10.18040 -10.17842 -10.17760 -10.17756 -10.17441 -1.11443 -1.08845 -1.05212 -0.93603 -0.90081 -0.87104 -0.85742 -0.77359 -0.77137 -0.75627 -0.73606 -0.72982 -0.69060 -0.65372 -0.63459 -0.61734 -0.61684 -0.59399 -0.58000 -0.55593 -0.53902 -0.52735 -0.50528 -0.49641 -0.48371 -0.47619 -0.47214 -0.47072 -0.45944 -0.45271 -0.44710 -0.44123 -0.43047 -0.42125 -0.41788 -0.40484 -0.40306 -0.39718 -0.39339 -0.37788 -0.37513 -0.36975 -0.36667 -0.36459 -0.34920 -0.33495 -0.30619 -0.28465 -0.27770 -0.27018 -0.26468 -0.26219 -0.25376 -0.23490 -0.06337 -0.02447 -0.02254 -0.01738 -0.00687 0.00277 0.01472 0.01884 0.02157 0.03188 0.03508 0.03736 0.03792 0.04285 0.04567 0.04821 0.05567 0.05695 0.06306 0.06708 0.07104 0.07374 0.07863 0.08161 0.08675 0.09046 0.09637 0.10091 0.10559 0.11117 0.11255 0.11789 0.11927 0.12279 0.12378 0.12464 0.12929 0.13450 0.13906 0.14039 0.14527 0.15179 0.15523 0.15553 0.15907 0.16143 0.16504 0.16888 0.17246 0.17615 0.17735 0.18268 0.18661 0.18779 0.19267 0.19671 0.19906 0.20057 0.20406 0.20562 0.20945 0.21261 0.21399 0.21616 0.21885 0.22217 0.22447 0.22668 0.22878 0.23366 0.23473 0.23777 0.24465 0.24804 0.25061 0.25156 0.25462 0.25813 0.26308 0.26574 0.26871 0.27026 0.27428 0.27562 0.27794 0.28788 0.28952 0.29094 0.29674 0.29969 0.30351 0.30870 0.31011 0.31240 0.31382 0.31842 0.32719 0.32785 0.33635 0.33665 0.34047 0.34205 0.34513 0.35106 0.35408 0.35844 0.36215 0.36809 0.37439 0.38079 0.38859 0.39018 0.39443 0.40412 0.40951 0.41694 0.42684 0.43767 0.44291 0.45016 0.46377 0.47448 0.48151 0.48891 0.49784 0.50214 0.50781 0.52578 0.53229 0.53803 0.53838 0.54629 0.55040 0.55347 0.56366 0.56437 0.57106 0.57736 0.58193 0.58304 0.59026 0.59975 0.60802 0.61745 0.62704 0.63687 0.63724 0.63919 0.64293 0.65718 0.66121 0.66607 0.67397 0.68030 0.68701 0.69253 0.69846 0.70215 0.70391 0.70913 0.71253 0.71328 0.71899 0.72356 0.73032 0.73164 0.73588 0.74977 0.74981 0.75916 0.76411 0.76608 0.77071 0.77941 0.78729 0.79264 0.79998 0.80150 0.81383 0.81672 0.82515 0.83411 0.83754 0.83958 0.85380 0.85668 0.86373 0.87180 0.87533 0.89286 0.90475 0.90811 0.91266 0.92312 0.93270 0.93607 0.95197 0.95455 0.96807 0.98022 0.98517 0.99845 1.00360 1.01291 1.03644 1.04037 1.05639 1.06359 1.07033 1.07348 1.07941 1.08705 1.08849 1.09794 1.10362 1.12063 1.12922 1.13586 1.14186 1.15242 1.16936 1.17303 1.19148 1.20576 1.20891 1.23495 1.23901 1.25309 1.25464 1.28534 1.29659 1.30636 1.32032 1.33895 1.35686 1.35916 1.37023 1.39794 1.41599 1.42169 1.42488 1.44118 1.45171 1.46422 1.47620 1.47704 1.49590 1.50288 1.51989 1.52558 1.53482 1.53880 1.54970 1.55337 1.55930 1.57111 1.57610 1.57988 1.58225 1.58761 1.59680 1.60662 1.61061 1.61471 1.62985 1.65458 1.65981 1.66117 1.66806 1.67492 1.67923 1.69014 1.69152 1.69313 1.72180 1.72594 1.74107 1.75722 1.76140 1.77172 1.77509 1.77973 1.79195 1.80149 1.81549 1.81784 1.83099 1.84129 1.84938 1.85936 1.87121 1.87792 1.89793 1.90422 1.92488 1.92734 1.93139 1.93792 1.94344 1.95284 1.96022 1.97367 1.98164 1.98489 1.98764 2.00326 2.00502 2.01232 2.02067 2.03761 2.04362 2.04713 2.05213 2.07921 2.08417 2.09007 2.09802 2.11866 2.12789 2.14274 2.15490 2.16001 2.16410 2.20523 2.22460 2.24268 2.26861 2.28308 2.31067 2.33924 2.34406 2.35089 2.36166 2.37853 2.40747 2.42755 2.43097 2.43642 2.44139 2.45621 2.46537 2.47646 2.48993 2.50064 2.51192 2.52077 2.52675 2.54917 2.57619 2.59301 2.60858 2.61627 2.62984 2.63318 2.64751 2.66191 2.67476 2.67810 2.70243 2.71865 2.72929 2.73638 2.74423 2.75188 2.75643 2.76376 2.77736 2.78621 2.79334 2.79544 2.80841 2.81007 2.81209 2.82121 2.82654 2.83698 2.84128 2.85335 2.86257 2.87307 2.88658 2.88962 2.90878 2.92129 2.93314 2.93552 2.94355 2.96438 2.99027 3.00425 3.01927 3.02635 3.03588 3.05188 3.07586 3.08866 3.11265 3.12957 3.13157 3.14293 3.15910 3.17356 3.19835 3.21855 3.25923 3.28327 3.30483 3.33328 3.35074 3.36127 3.39269 3.39828 3.42398 3.43704 3.46626 3.54392 3.55015 3.55824 3.56506 3.59017 3.60725 3.64944 3.66349 3.67835 3.71634 3.77694 3.79004 3.79456 3.82939 3.83240 3.93162 3.98616 3.99953 4.00360 4.03043 4.03511 4.03847 4.09430 4.11605 4.14170 4.16282 4.17663 4.18645 4.25516 4.30361 4.35138 4.69991 4.84109 4.84750 4.87054 4.98468 5.05459 5.13549 5.21359 5.28634 5.45015 5.47016 5.74577 5.83241 5.89208 23.60809 23.64621 23.87152 23.92666 23.93469 23.94536 23.95386 23.96992 23.98606 24.00001 24.07613 24.07940 24.09685 24.10238 24.18804 24.19586 35.55876 35.65003 49.92077 49.99727 50.04564 1-A. Mulliken charges: 1 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 O O O N N C C 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 -0.053738 0.136411 -0.420863 -0.117989 -0.314756 1.002383 -1.147812 -0.267611 0.601274 0.012077 -0.084560 -0.298203 0.076734 -0.444654 -0.374001 0.050433 -0.328407 -0.144115 -0.203446 -0.267413 -0.274702 0.163137 0.162837 0.162470 0.166723 0.163265 0.190691 0.163540 0.165776 0.303153 0.159256 0.179989 0.173667 0.181768 0.172911 0.185734 0.168040 -0.00000 -2.8949 -1.2561 3.0046 4.3573 -98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541 14.7798 -16.0691 1.2894 -3.8980 -5.2802 4.1541 -24.4065 10.9737 75.9346 4.0508 17.3813 -23.6598 -3.1978 -18.5138 25.4029 11.1694 -3117.5683 -1856.9631 -1423.9541 -61.8951 -111.5286 -82.2631 10.9586 71.0131 -12.9746 -798.2082 -813.9556 -610.0226 -20.0406 -33.7134 -11.2865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-05-06T00:00:00.000 0 Wavefunction metominostrobin_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7716247 RMSD=5.480e-09 Dipole=-1.2976169,-0.8075519,0.776437 Quadrupole=11.7469588,-12.0985324,0.3515736,-2.578275,-3.549724,-2.0132782 PG=C01 [X(C16H16N2O3)] 0 0.6061153369 -1.7690003497 -0.396340776 0 0.5584694512 -0.8270491564 2.4921052988 0 -0.0835209858 2.7402309713 -0.3369326587 0 -1.914876471 1.828787396 0.6462083178 0 -0.2326658873 0.1925145936 2.0093117296 0 1.5055045906 0.3895022108 0.2811889467 0 1.6362720399 -0.8423431099 -0.3772122095 0 2.5968789269 1.2633238524 0.2883197682 0 0.2370031687 0.7579537188 0.960153629 0 2.8328048455 -1.2041476834 -0.985981579 0 3.799207356 0.9063282091 -0.3174824427 0 3.9172727121 -0.330589935 -0.9502070633 0 -0.6453396436 -1.3851036268 -0.85867529 0 -0.6027876896 1.8710749238 0.3711503281 0 -1.7472334831 -1.9780032177 -0.246623688 0 -0.8041863858 -0.4777644925 -1.9048264594 0 -3.0279499594 -1.6441939199 -0.6804056843 0 -2.0927476618 -0.1478414302 -2.3242351612 0 -3.2069042891 -0.7236810128 -1.7156302855 0 -2.8489122276 2.7840580274 0.0710893216 0 -0.039213721 -1.3981479604 3.6685511169 0 2.4995939789 2.2199987563 0.7866800385 0 2.8951948982 -2.1643712799 -1.4842227352 0 4.6384754176 1.5917486012 -0.2943518775 0 4.8493643546 -0.6146569054 -1.4256439657 0 -1.587307838 -2.6753134571 0.567174207 0 0.061963838 -0.0238839498 -2.3705100297 0 -3.8882761371 -2.0979723833 -0.2006753948 0 -2.219616341 0.5658591128 -3.1306231752 0 -2.2715166506 1.0367361079 1.1612627606 0 -4.2055987226 -0.4583214322 -2.0432368791 0 -2.6209278502 3.8001391013 0.4025238798 0 -3.8548369718 2.5206673754 0.3954756992 0 -2.806894378 2.7579277013 -1.0214183095 0 -0.1186716991 -0.6493379592 4.4610810691 0 0.6386203621 -2.1953435542 3.9736926038 0 -1.0237530101 -1.8117544456 3.4359970716 Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.769,-.3963;.5585,-.827,2.4921;-.0835,2.7402,-.3369;-1.9149,1.8288,.6462;-.2327,.1925,2.0093;1.5055,.3895,.2812;1.6363,-.8423,-.3772;2.5969,1.2633,.2883;.237,.758,.9602;2.8328,-1.2041,-.986;3.7992,.9063,-.3175;3.9173,-.3306,-.9502;-.6453,-1.3851,-.8587;-.6028,1.8711,.3711;-1.7472,-1.978,-.2466;-.8042,-.4778,-1.9048;-3.028,-1.6442,-.6804;-2.0927,-.1478,-2.3242;-3.2069,-.7237,-1.7156;-2.8489,2.7841,.0711;-.0392,-1.3981,3.6686;2.4996,2.22,.7867;2.8952,-2.1644,-1.4842;4.6385,1.5917,-.2944;4.8494,-.6147,-1.4256;-1.5873,-2.6753,.5672;.062,-.0239,-2.3705;-3.8883,-2.098,-.2007;-2.2196,.5659,-3.1306;-2.2715,1.0367,1.1613;-4.2056,-.4583,-2.0432;-2.6209,3.8001,.4025;-3.8548,2.5207,.3955;-2.8069,2.7579,-1.0214;-.1187,-.6493,4.4611;.6386,-2.1953,3.9737;-1.0238,-1.8118,3.436; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metominostrobin_E CONF1 octanol Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1716.9880066629 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412739966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.038530 0.000000 4.562049 4.597945 0.000000 4.515128 4.071639 2.269616 0.000000 3.215316 1.377859 3.466694 2.713903 0.000000 2.434560 2.695371 2.903963 3.728778 2.458953 0.000000 1.385743 3.065106 3.974185 4.559932 3.203023 1.402867 0.000000 3.691462 3.658065 3.123578 4.561115 3.480628 1.398111 2.408222 0.000000 2.891681 2.227656 2.390521 2.424012 1.281032 1.485209 2.511464 2.505149 0.000000 2.371683 4.172756 4.948166 5.865426 4.507722 2.430466 1.390393 2.787099 3.791500 0.000000 4.166466 4.626096 4.294084 5.867741 4.709512 2.426229 2.782033 1.392852 3.787303 2.415561 0.000000 3.652336 4.835033 5.080590 6.420702 5.123903 2.802052 2.406902 2.412043 4.287049 1.393002 1.394362 0.000000 1.388261 3.603930 4.195979 3.769018 3.299171 3.012416 2.394190 4.340708 2.946076 3.485174 5.029667 4.683781 0.000000 3.911603 3.623098 1.235497 1.341276 2.374474 2.578381 3.596675 3.257927 1.513675 4.806464 4.558784 5.198486 3.480945 0.000000 2.367350 3.760532 5.003781 3.913682 3.477687 4.057582 3.571398 5.446437 3.588728 4.703430 6.251991 5.941013 1.392949 4.062857 0.000000 2.435523 4.616475 3.651458 3.614083 4.012030 3.296284 2.902130 4.405511 3.289253 3.820944 5.062273 4.819246 1.393890 3.276840 2.426868 0.000000 3.647287 4.857464 5.292525 3.880778 4.292050 5.060908 4.742347 6.405528 4.372833 5.885190 7.297051 7.073505 2.403277 4.398215 1.392778 2.793723 0.000000 3.691720 5.539622 4.040709 3.572427 4.728147 4.474862 4.263663 5.550624 4.127398 5.212271 6.312960 6.167795 2.402847 3.682541 2.790223 1.394684 2.411607 0.000000 4.168013 5.647456 4.863642 3.709813 4.853937 5.237677 5.026112 6.453519 4.606035 6.102567 7.327847 7.175952 2.780911 4.227154 2.421145 2.422669 1.396803 1.394036 0.000000 5.734636 5.523736 2.795674 1.454554 4.161436 4.973830 5.785208 5.658309 3.797158 7.021759 6.919129 7.518333 4.806465 2.443082 4.898149 4.327197 4.495132 3.860751 3.952817 0.000000 4.132472 1.437847 5.759518 4.802685 2.306666 4.129900 4.414111 5.045630 3.472821 5.472733 5.994377 6.174657 4.567640 4.677423 4.310703 5.700423 5.282661 6.457070 6.283198 6.190879 0.000000 4.571314 3.995115 2.864547 4.433997 3.615351 2.143467 3.387906 1.083076 2.699442 3.870160 2.152650 3.395893 5.059107 3.149474 6.060238 5.043520 6.902034 6.031091 6.891366 5.425565 5.276525 0.000000 2.565091 4.802073 5.851850 6.604607 5.248162 3.401498 2.134975 3.870400 4.645529 1.083589 3.407010 2.166234 3.678852 5.653593 4.808173 4.087416 6.000029 5.445327 6.274134 7.739555 5.979041 4.953403 0.000000 5.250235 5.501034 4.859843 6.624746 5.567112 3.404725 3.865863 2.148368 4.652092 3.399387 1.083839 2.155380 6.090879 5.290724 7.315920 6.041447 8.330333 7.242649 8.302483 7.590528 6.820913 2.477527 4.308510 0.000000 4.516319 5.814263 6.064151 7.484514 6.186879 3.886259 3.387479 3.396789 5.371216 2.146466 2.155052 1.084218 5.577348 6.255661 6.838414 5.675473 7.979186 7.015576 8.062223 8.547218 7.103723 4.295471 2.494759 2.488478 0.000000 2.561419 3.424296 5.692706 4.516688 3.484143 4.363527 3.826632 5.753090 3.907668 4.910603 6.528807 6.172567 2.141260 4.655894 1.083552 3.399013 2.166821 3.873478 3.412207 5.625165 3.694088 6.380833 4.956019 7.596738 7.046161 0.000000 2.690516 4.953445 3.434667 4.054735 4.395051 3.047328 2.668625 3.892567 3.425672 3.314740 4.364310 4.120041 2.153797 3.398450 3.406269 1.083090 3.876780 2.158770 3.406477 4.724314 6.194279 4.576560 3.659835 5.278746 4.915383 4.287209 0.000000 4.510661 5.351622 6.156536 4.475596 4.847047 5.959244 5.668192 7.320838 5.149929 6.825581 8.254506 8.038161 3.384935 5.184087 2.144893 3.878249 1.084535 3.396533 2.155930 4.998835 5.502359 7.773328 6.904157 9.291303 8.946906 2.493466 4.961292 0.000000 4.573033 6.424409 4.134671 3.994034 5.523250 5.054512 4.942892 5.947626 4.775598 5.767094 6.652512 6.574134 3.383245 4.071872 3.874511 2.143635 3.397249 1.084309 2.154033 3.945552 7.405420 6.352353 6.027113 7.492016 7.366889 4.957693 2.476121 4.297094 0.000000 4.310342 3.640557 3.151795 1.009861 2.364066 3.931836 4.600941 4.951227 2.531963 5.973803 6.249591 6.680494 3.548226 2.026094 3.368333 3.721246 3.339359 3.685631 3.500076 2.138924 4.147087 4.929901 6.628770 7.083420 7.754104 3.821046 4.363882 3.780897 4.317951 0.000000 5.251927 6.587992 5.489420 4.208490 5.712349 6.224023 6.086918 7.394182 5.498763 7.156338 8.301651 8.197077 3.864913 4.922967 3.403059 3.404283 2.156492 2.153949 1.084035 4.101707 7.132080 7.755091 7.324232 9.245487 9.077346 4.311003 4.302085 2.486801 2.485051 4.030470 0.000000 6.485931 5.990475 2.847566 2.108108 4.615248 5.354868 6.346998 5.802929 4.211130 7.530872 7.078890 7.851170 5.690370 2.791982 5.879767 5.188918 5.565893 4.827084 5.029403 1.092816 6.659908 5.372538 8.340432 7.619814 8.867801 6.559494 5.432382 6.062816 4.806740 2.886896 5.160176 0.000000 6.239256 5.922865 3.848046 2.074852 4.598357 5.769592 6.485304 6.573966 4.491011 7.778639 7.854858 8.387265 5.208533 3.316382 5.009224 4.856794 4.380335 4.197943 3.924587 1.089259 6.374097 6.373557 8.428866 8.571762 9.429202 5.671806 5.428328 4.657075 4.350701 2.301170 3.865841 1.777535 0.000000 5.703721 6.043392 2.808130 2.107125 4.732158 5.089500 5.754883 5.757605 4.146304 6.892424 6.896704 7.399894 4.675844 2.753878 4.914492 3.906527 4.420840 3.263561 3.572609 1.093628 6.850462 5.631821 7.546989 7.571138 8.375919 5.790607 4.217686 5.042100 3.098194 2.830764 3.653046 1.774373 1.778220 0.000000 5.037212 2.089729 5.874636 4.890880 2.594780 4.603112 5.150355 5.333332 3.789917 6.220090 6.372169 6.758142 5.396160 4.828497 5.155584 6.405009 5.990703 7.084419 6.906118 6.206001 1.093222 5.346927 6.835595 7.089927 7.702994 4.628604 6.862540 6.167693 7.970235 4.285602 7.684114 6.521581 6.366868 6.992410 0.000000 4.390902 2.018354 6.592638 5.812584 3.212444 4.589935 4.664364 5.420252 4.238476 5.513192 6.166349 6.202552 5.065256 5.572716 4.852897 6.291960 5.950473 7.163556 7.022980 7.224101 1.089996 5.754609 5.906092 6.968293 7.027216 4.097499 6.730281 6.158541 8.140335 5.179285 7.917521 7.702189 7.432063 7.833109 1.789182 0.000000 4.164746 2.089020 5.986619 4.672319 2.584249 4.603856 4.749322 5.698505 3.784535 5.898824 6.688612 6.770995 4.332371 4.809754 3.756695 5.509277 4.581447 6.090290 5.699940 5.981246 1.092918 5.973934 6.300084 7.586842 7.717649 3.048520 6.171773 4.638189 7.085452 3.852951 6.479038 6.576190 6.002473 6.627982 1.794765 1.788782 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7042,-1.8257,.1374;.9464,.0947,2.4797;-.2631,2.3887,-1.317;-1.8989,1.8634,.166;.0384,.8578,1.7787;1.5377,.4465,-.1264;1.667,-.9376,-.3149;2.5631,1.2819,-.5794;.3398,1.0141,.5435;2.8017,-1.4749,-.9124;3.7036,.7503,-1.1766;3.8238,-.6295,-1.3379;-.6163,-1.6555,-.2558;-.6354,1.8253,-.2824;-1.5952,-2.0056,.6713;-.9592,-1.1898,-1.5241;-2.9379,-1.8723,.3262;-2.3077,-1.055,-1.8534;-3.3003,-1.3907,-.9339;-2.9556,2.5309,-.5781;.534,-.023,3.8521;2.4654,2.3522,-.4455;2.8651,-2.5491,-1.0401;4.4935,1.4117,-1.5135;4.7077,-1.0505,-1.8037;-1.293,-2.3593,1.6499;-.1871,-.9203,-2.2343;-3.7026,-2.1365,1.0485;-2.5773,-.6828,-2.8355;-2.1385,1.3049,.9725;-4.3464,-1.2782,-1.195;-2.7552,3.6018,-.6641;-3.8956,2.3858,-.0472;-3.0448,2.1128,-1.5847;.5031,.96,4.3295;1.294,-.6449,4.3253;-.4426,-.509,3.9185; 0.4158189 0.2769074 0.2688247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.23D-06 NBF= 558 NBsUse= 556 1.00D-06 EigRej= 8.68D-07 NBFU= 556 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 579 579 579 579 579 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.771624730531 -954.771624731 1 9.508134834094e+02 -5.661513837415e+03 2.038979131996e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8900 318.73 0.0098 0.000 75 76 0.70154 -954.628670933 2 Singlet-A 4.4910 276.07 0.0320 0.000 70 76 -0.21266 73 76 -0.29640 74 76 0.58553 3 Singlet-A 4.5405 273.06 0.0371 0.000 69 76 -0.26024 70 76 0.22468 71 76 0.19109 72 76 0.16039 73 76 0.41647 74 76 0.35826 4 Singlet-A 4.7301 262.12 0.0073 0.000 69 76 0.15906 70 76 -0.31808 71 76 -0.19272 72 76 -0.33369 73 76 0.43408 75 77 -0.11695 5 Singlet-A 4.7939 258.63 0.0304 0.000 69 76 0.15120 70 76 -0.24165 71 76 -0.18371 72 76 0.57283 73 76 0.14288 6 Singlet-A 4.8703 254.57 0.0222 0.000 68 76 0.14037 70 76 -0.30662 71 76 0.53662 75 77 -0.25476 7 Singlet-A 4.9807 248.93 0.0741 0.000 70 76 -0.15740 71 76 0.23090 72 76 -0.12127 72 78 0.10611 73 78 0.12680 75 77 0.57435 8 Singlet-A 5.0729 244.41 0.1148 0.000 74 77 -0.12397 75 78 0.58971 75 79 0.29863 9 Singlet-A 5.1745 239.61 0.1611 0.000 72 78 0.12184 75 77 -0.13630 75 78 -0.31413 75 79 0.53874 75 80 -0.10322 10 Singlet-A 5.2905 234.35 0.0318 0.000 68 76 0.63075 69 76 -0.20974 71 76 -0.16151 PT13520.600S Fri May 6 14:09:36 2022 -19.18445 -19.17035 -19.10320 -14.38618 -14.34527 -10.28808 -10.24776 -10.24304 -10.23594 -10.21557 -10.20033 -10.19757 -10.18564 -10.18325 -10.18130 -10.18041 -10.18040 -10.17842 -10.17760 -10.17756 -10.17441 -1.11443 -1.08845 -1.05212 -0.93603 -0.90081 -0.87104 -0.85742 -0.77359 -0.77137 -0.75627 -0.73606 -0.72982 -0.69060 -0.65372 -0.63459 -0.61734 -0.61684 -0.59399 -0.58000 -0.55593 -0.53902 -0.52735 -0.50528 -0.49641 -0.48371 -0.47619 -0.47214 -0.47072 -0.45944 -0.45271 -0.44710 -0.44123 -0.43047 -0.42125 -0.41788 -0.40484 -0.40306 -0.39718 -0.39339 -0.37788 -0.37513 -0.36975 -0.36667 -0.36459 -0.34920 -0.33495 -0.30619 -0.28465 -0.27770 -0.27018 -0.26468 -0.26219 -0.25376 -0.23490 -0.06337 -0.02447 -0.02254 -0.01738 -0.00687 0.00277 0.01472 0.01884 0.02157 0.03188 0.03508 0.03736 0.03792 0.04285 0.04567 0.04821 0.05567 0.05695 0.06306 0.06708 0.07104 0.07374 0.07863 0.08161 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1.72180 1.72594 1.74107 1.75722 1.76140 1.77172 1.77509 1.77973 1.79195 1.80149 1.81549 1.81784 1.83099 1.84129 1.84938 1.85936 1.87121 1.87792 1.89793 1.90422 1.92488 1.92734 1.93139 1.93792 1.94344 1.95284 1.96022 1.97367 1.98164 1.98489 1.98764 2.00326 2.00502 2.01232 2.02067 2.03761 2.04362 2.04713 2.05213 2.07921 2.08417 2.09007 2.09802 2.11866 2.12789 2.14274 2.15490 2.16001 2.16410 2.20523 2.22460 2.24268 2.26861 2.28308 2.31067 2.33924 2.34406 2.35089 2.36166 2.37853 2.40747 2.42755 2.43097 2.43642 2.44139 2.45621 2.46537 2.47646 2.48993 2.50064 2.51192 2.52077 2.52675 2.54917 2.57619 2.59301 2.60858 2.61627 2.62984 2.63318 2.64751 2.66191 2.67476 2.67810 2.70243 2.71865 2.72929 2.73638 2.74423 2.75188 2.75643 2.76376 2.77736 2.78621 2.79334 2.79544 2.80841 2.81007 2.81209 2.82121 2.82654 2.83698 2.84128 2.85335 2.86257 2.87307 2.88658 2.88962 2.90878 2.92129 2.93314 2.93552 2.94355 2.96438 2.99027 3.00425 3.01927 3.02635 3.03588 3.05188 3.07586 3.08866 3.11265 3.12957 3.13157 3.14293 3.15910 3.17356 3.19835 3.21855 3.25923 3.28327 3.30483 3.33328 3.35074 3.36127 3.39269 3.39828 3.42398 3.43704 3.46626 3.54392 3.55015 3.55824 3.56506 3.59017 3.60725 3.64944 3.66349 3.67835 3.71634 3.77694 3.79004 3.79456 3.82939 3.83240 3.93162 3.98616 3.99953 4.00360 4.03043 4.03511 4.03847 4.09430 4.11605 4.14170 4.16282 4.17663 4.18645 4.25516 4.30361 4.35138 4.69991 4.84109 4.84750 4.87054 4.98468 5.05459 5.13549 5.21359 5.28634 5.45015 5.47016 5.74577 5.83241 5.89208 23.60809 23.64621 23.87152 23.92666 23.93469 23.94536 23.95386 23.96992 23.98606 24.00001 24.07613 24.07940 24.09685 24.10238 24.18804 24.19586 35.55876 35.65003 49.92077 49.99727 50.04564 1-A. Mulliken charges: 1 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 O O O N N C C 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 -0.053738 0.136411 -0.420863 -0.117989 -0.314756 1.002383 -1.147812 -0.267611 0.601274 0.012077 -0.084560 -0.298203 0.076734 -0.444654 -0.374001 0.050433 -0.328407 -0.144115 -0.203446 -0.267413 -0.274702 0.163137 0.162837 0.162470 0.166723 0.163265 0.190691 0.163540 0.165776 0.303153 0.159256 0.179989 0.173667 0.181768 0.172911 0.185734 0.168040 -0.00000 -2.8949 -1.2561 3.0046 4.3573 -98.9554 -129.8043 -112.4458 -3.8980 -5.2802 4.1541 14.7798 -16.0691 1.2894 -3.8980 -5.2802 4.1541 -24.4065 10.9737 75.9346 4.0508 17.3813 -23.6598 -3.1978 -18.5138 25.4029 11.1694 -3117.5683 -1856.9631 -1423.9541 -61.8951 -111.5286 -82.2631 10.9586 71.0131 -12.9746 -798.2082 -813.9556 -610.0226 -20.0406 -33.7134 -11.2865 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-05-06T00:00:00.000 0 Electronic spectrum metominostrobin_E CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7716247 RMSD=5.905e-09 PG=C01 [X(C16H16N2O3)] 0 0.6061153369 -1.7690003497 -0.396340776 0 0.5584694512 -0.8270491564 2.4921052988 0 -0.0835209858 2.7402309713 -0.3369326587 0 -1.914876471 1.828787396 0.6462083178 0 -0.2326658873 0.1925145936 2.0093117296 0 1.5055045906 0.3895022108 0.2811889467 0 1.6362720399 -0.8423431099 -0.3772122095 0 2.5968789269 1.2633238524 0.2883197682 0 0.2370031687 0.7579537188 0.960153629 0 2.8328048455 -1.2041476834 -0.985981579 0 3.799207356 0.9063282091 -0.3174824427 0 3.9172727121 -0.330589935 -0.9502070633 0 -0.6453396436 -1.3851036268 -0.85867529 0 -0.6027876896 1.8710749238 0.3711503281 0 -1.7472334831 -1.9780032177 -0.246623688 0 -0.8041863858 -0.4777644925 -1.9048264594 0 -3.0279499594 -1.6441939199 -0.6804056843 0 -2.0927476618 -0.1478414302 -2.3242351612 0 -3.2069042891 -0.7236810128 -1.7156302855 0 -2.8489122276 2.7840580274 0.0710893216 0 -0.039213721 -1.3981479604 3.6685511169 0 2.4995939789 2.2199987563 0.7866800385 0 2.8951948982 -2.1643712799 -1.4842227352 0 4.6384754176 1.5917486012 -0.2943518775 0 4.8493643546 -0.6146569054 -1.4256439657 0 -1.587307838 -2.6753134571 0.567174207 0 0.061963838 -0.0238839498 -2.3705100297 0 -3.8882761371 -2.0979723833 -0.2006753948 0 -2.219616341 0.5658591128 -3.1306231752 0 -2.2715166506 1.0367361079 1.1612627606 0 -4.2055987226 -0.4583214322 -2.0432368791 0 -2.6209278502 3.8001391013 0.4025238798 0 -3.8548369718 2.5206673754 0.3954756992 0 -2.806894378 2.7579277013 -1.0214183095 0 -0.1186716991 -0.6493379592 4.4610810691 0 0.6386203621 -2.1953435542 3.9736926038 0 -1.0237530101 -1.8117544456 3.4359970716 Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6061,-1.769,-.3963;.5585,-.827,2.4921;-.0835,2.7402,-.3369;-1.9149,1.8288,.6462;-.2327,.1925,2.0093;1.5055,.3895,.2812;1.6363,-.8423,-.3772;2.5969,1.2633,.2883;.237,.758,.9602;2.8328,-1.2041,-.986;3.7992,.9063,-.3175;3.9173,-.3306,-.9502;-.6453,-1.3851,-.8587;-.6028,1.8711,.3711;-1.7472,-1.978,-.2466;-.8042,-.4778,-1.9048;-3.028,-1.6442,-.6804;-2.0927,-.1478,-2.3242;-3.2069,-.7237,-1.7156;-2.8489,2.7841,.0711;-.0392,-1.3981,3.6686;2.4996,2.22,.7867;2.8952,-2.1644,-1.4842;4.6385,1.5917,-.2944;4.8494,-.6147,-1.4256;-1.5873,-2.6753,.5672;.062,-.0239,-2.3705;-3.8883,-2.098,-.2007;-2.2196,.5659,-3.1306;-2.2715,1.0367,1.1613;-4.2056,-.4583,-2.0432;-2.6209,3.8001,.4025;-3.8548,2.5207,.3955;-2.8069,2.7579,-1.0214;-.1187,-.6493,4.4611;.6386,-2.1953,3.9737;-1.0238,-1.8118,3.436; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_E/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metominostrobin_E CONF1 octanol Redundant internal coordinates found in file. (old form). 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 963 A 963 1394 1089 75 75 1716.9880066629 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412739966 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.038530 0.000000 4.562049 4.597945 0.000000 4.515128 4.071639 2.269616 0.000000 3.215316 1.377859 3.466694 2.713903 0.000000 2.434560 2.695371 2.903963 3.728778 2.458953 0.000000 1.385743 3.065106 3.974185 4.559932 3.203023 1.402867 0.000000 3.691462 3.658065 3.123578 4.561115 3.480628 1.398111 2.408222 0.000000 2.891681 2.227656 2.390521 2.424012 1.281032 1.485209 2.511464 2.505149 0.000000 2.371683 4.172756 4.948166 5.865426 4.507722 2.430466 1.390393 2.787099 3.791500 0.000000 4.166466 4.626096 4.294084 5.867741 4.709512 2.426229 2.782033 1.392852 3.787303 2.415561 0.000000 3.652336 4.835033 5.080590 6.420702 5.123903 2.802052 2.406902 2.412043 4.287049 1.393002 1.394362 0.000000 1.388261 3.603930 4.195979 3.769018 3.299171 3.012416 2.394190 4.340708 2.946076 3.485174 5.029667 4.683781 0.000000 3.911603 3.623098 1.235497 1.341276 2.374474 2.578381 3.596675 3.257927 1.513675 4.806464 4.558784 5.198486 3.480945 0.000000 2.367350 3.760532 5.003781 3.913682 3.477687 4.057582 3.571398 5.446437 3.588728 4.703430 6.251991 5.941013 1.392949 4.062857 0.000000 2.435523 4.616475 3.651458 3.614083 4.012030 3.296284 2.902130 4.405511 3.289253 3.820944 5.062273 4.819246 1.393890 3.276840 2.426868 0.000000 3.647287 4.857464 5.292525 3.880778 4.292050 5.060908 4.742347 6.405528 4.372833 5.885190 7.297051 7.073505 2.403277 4.398215 1.392778 2.793723 0.000000 3.691720 5.539622 4.040709 3.572427 4.728147 4.474862 4.263663 5.550624 4.127398 5.212271 6.312960 6.167795 2.402847 3.682541 2.790223 1.394684 2.411607 0.000000 4.168013 5.647456 4.863642 3.709813 4.853937 5.237677 5.026112 6.453519 4.606035 6.102567 7.327847 7.175952 2.780911 4.227154 2.421145 2.422669 1.396803 1.394036 0.000000 5.734636 5.523736 2.795674 1.454554 4.161436 4.973830 5.785208 5.658309 3.797158 7.021759 6.919129 7.518333 4.806465 2.443082 4.898149 4.327197 4.495132 3.860751 3.952817 0.000000 4.132472 1.437847 5.759518 4.802685 2.306666 4.129900 4.414111 5.045630 3.472821 5.472733 5.994377 6.174657 4.567640 4.677423 4.310703 5.700423 5.282661 6.457070 6.283198 6.190879 0.000000 4.571314 3.995115 2.864547 4.433997 3.615351 2.143467 3.387906 1.083076 2.699442 3.870160 2.152650 3.395893 5.059107 3.149474 6.060238 5.043520 6.902034 6.031091 6.891366 5.425565 5.276525 0.000000 2.565091 4.802073 5.851850 6.604607 5.248162 3.401498 2.134975 3.870400 4.645529 1.083589 3.407010 2.166234 3.678852 5.653593 4.808173 4.087416 6.000029 5.445327 6.274134 7.739555 5.979041 4.953403 0.000000 5.250235 5.501034 4.859843 6.624746 5.567112 3.404725 3.865863 2.148368 4.652092 3.399387 1.083839 2.155380 6.090879 5.290724 7.315920 6.041447 8.330333 7.242649 8.302483 7.590528 6.820913 2.477527 4.308510 0.000000 4.516319 5.814263 6.064151 7.484514 6.186879 3.886259 3.387479 3.396789 5.371216 2.146466 2.155052 1.084218 5.577348 6.255661 6.838414 5.675473 7.979186 7.015576 8.062223 8.547218 7.103723 4.295471 2.494759 2.488478 0.000000 2.561419 3.424296 5.692706 4.516688 3.484143 4.363527 3.826632 5.753090 3.907668 4.910603 6.528807 6.172567 2.141260 4.655894 1.083552 3.399013 2.166821 3.873478 3.412207 5.625165 3.694088 6.380833 4.956019 7.596738 7.046161 0.000000 2.690516 4.953445 3.434667 4.054735 4.395051 3.047328 2.668625 3.892567 3.425672 3.314740 4.364310 4.120041 2.153797 3.398450 3.406269 1.083090 3.876780 2.158770 3.406477 4.724314 6.194279 4.576560 3.659835 5.278746 4.915383 4.287209 0.000000 4.510661 5.351622 6.156536 4.475596 4.847047 5.959244 5.668192 7.320838 5.149929 6.825581 8.254506 8.038161 3.384935 5.184087 2.144893 3.878249 1.084535 3.396533 2.155930 4.998835 5.502359 7.773328 6.904157 9.291303 8.946906 2.493466 4.961292 0.000000 4.573033 6.424409 4.134671 3.994034 5.523250 5.054512 4.942892 5.947626 4.775598 5.767094 6.652512 6.574134 3.383245 4.071872 3.874511 2.143635 3.397249 1.084309 2.154033 3.945552 7.405420 6.352353 6.027113 7.492016 7.366889 4.957693 2.476121 4.297094 0.000000 4.310342 3.640557 3.151795 1.009861 2.364066 3.931836 4.600941 4.951227 2.531963 5.973803 6.249591 6.680494 3.548226 2.026094 3.368333 3.721246 3.339359 3.685631 3.500076 2.138924 4.147087 4.929901 6.628770 7.083420 7.754104 3.821046 4.363882 3.780897 4.317951 0.000000 5.251927 6.587992 5.489420 4.208490 5.712349 6.224023 6.086918 7.394182 5.498763 7.156338 8.301651 8.197077 3.864913 4.922967 3.403059 3.404283 2.156492 2.153949 1.084035 4.101707 7.132080 7.755091 7.324232 9.245487 9.077346 4.311003 4.302085 2.486801 2.485051 4.030470 0.000000 6.485931 5.990475 2.847566 2.108108 4.615248 5.354868 6.346998 5.802929 4.211130 7.530872 7.078890 7.851170 5.690370 2.791982 5.879767 5.188918 5.565893 4.827084 5.029403 1.092816 6.659908 5.372538 8.340432 7.619814 8.867801 6.559494 5.432382 6.062816 4.806740 2.886896 5.160176 0.000000 6.239256 5.922865 3.848046 2.074852 4.598357 5.769592 6.485304 6.573966 4.491011 7.778639 7.854858 8.387265 5.208533 3.316382 5.009224 4.856794 4.380335 4.197943 3.924587 1.089259 6.374097 6.373557 8.428866 8.571762 9.429202 5.671806 5.428328 4.657075 4.350701 2.301170 3.865841 1.777535 0.000000 5.703721 6.043392 2.808130 2.107125 4.732158 5.089500 5.754883 5.757605 4.146304 6.892424 6.896704 7.399894 4.675844 2.753878 4.914492 3.906527 4.420840 3.263561 3.572609 1.093628 6.850462 5.631821 7.546989 7.571138 8.375919 5.790607 4.217686 5.042100 3.098194 2.830764 3.653046 1.774373 1.778220 0.000000 5.037212 2.089729 5.874636 4.890880 2.594780 4.603112 5.150355 5.333332 3.789917 6.220090 6.372169 6.758142 5.396160 4.828497 5.155584 6.405009 5.990703 7.084419 6.906118 6.206001 1.093222 5.346927 6.835595 7.089927 7.702994 4.628604 6.862540 6.167693 7.970235 4.285602 7.684114 6.521581 6.366868 6.992410 0.000000 4.390902 2.018354 6.592638 5.812584 3.212444 4.589935 4.664364 5.420252 4.238476 5.513192 6.166349 6.202552 5.065256 5.572716 4.852897 6.291960 5.950473 7.163556 7.022980 7.224101 1.089996 5.754609 5.906092 6.968293 7.027216 4.097499 6.730281 6.158541 8.140335 5.179285 7.917521 7.702189 7.432063 7.833109 1.789182 0.000000 4.164746 2.089020 5.986619 4.672319 2.584249 4.603856 4.749322 5.698505 3.784535 5.898824 6.688612 6.770995 4.332371 4.809754 3.756695 5.509277 4.581447 6.090290 5.699940 5.981246 1.092918 5.973934 6.300084 7.586842 7.717649 3.048520 6.171773 4.638189 7.085452 3.852951 6.479038 6.576190 6.002473 6.627982 1.794765 1.788782 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7042,-1.8257,.1374;.9464,.0947,2.4797;-.2631,2.3887,-1.317;-1.8989,1.8634,.166;.0384,.8578,1.7787;1.5377,.4465,-.1264;1.667,-.9376,-.3149;2.5631,1.2819,-.5794;.3398,1.0141,.5435;2.8017,-1.4749,-.9124;3.7036,.7503,-1.1766;3.8238,-.6295,-1.3379;-.6163,-1.6555,-.2558;-.6354,1.8253,-.2824;-1.5952,-2.0056,.6713;-.9592,-1.1898,-1.5241;-2.9379,-1.8723,.3262;-2.3077,-1.055,-1.8534;-3.3003,-1.3907,-.9339;-2.9556,2.5309,-.5781;.534,-.023,3.8521;2.4654,2.3522,-.4455;2.8651,-2.5491,-1.0401;4.4935,1.4117,-1.5135;4.7077,-1.0505,-1.8037;-1.293,-2.3593,1.6499;-.1871,-.9203,-2.2343;-3.7026,-2.1365,1.0485;-2.5773,-.6828,-2.8355;-2.1385,1.3049,.9725;-4.3464,-1.2782,-1.195;-2.7552,3.6018,-.6641;-3.8956,2.3858,-.0472;-3.0448,2.1128,-1.5847;.5031,.96,4.3295;1.294,-.6449,4.3253;-.4426,-.509,3.9185; 0.4158189 0.2769074 0.2688247 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 963 RedAO= T EigKep= 1.00D-06 NBF= 963 NBsUse= 959 1.00D-06 EigRej= 8.58D-07 NBFU= 959 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1082 1082 1082 1082 1082 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.776495607625 -954.837762614398 -0.061267006773 -954.837782669074 -0.000020054676 -954.838016545795 -0.000233876721 -954.838052079627 -0.000035533831 -954.838056878275 -0.000004798648 -954.838057202240 -0.000000323966 -954.838057256369 -0.000000054128 -954.838057259471 -0.000000003102 -954.838057259846 -0.000000000376 -954.838057259895 -0.000000000048 -954.838057260007 -0.000000000112 -954.838057260 12 9.505085215891e+02 -5.661529603633e+03 2.039233427504e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322230316 LenY= 11321043306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT13643S Fri May 6 14:38:04 2022 -19.18411 -19.16969 -19.10186 -14.38454 -14.34368 -10.28485 -10.24548 -10.24093 -10.23319 -10.21344 -10.19831 -10.19576 -10.18393 -10.18161 -10.17975 -10.17885 -10.17854 -10.17660 -10.17591 -10.17573 -10.17278 -1.11047 -1.08507 -1.04828 -0.93347 -0.89769 -0.86867 -0.85525 -0.77138 -0.76925 -0.75453 -0.73418 -0.72786 -0.68871 -0.65178 -0.63271 -0.61571 -0.61516 -0.59222 -0.57810 -0.55398 -0.53709 -0.52563 -0.50380 -0.49491 -0.48243 -0.47462 -0.47096 -0.46918 -0.45855 -0.45146 -0.44581 -0.43980 -0.42907 -0.41975 -0.41674 -0.40389 -0.40213 -0.39620 -0.39240 -0.37678 -0.37417 -0.36880 -0.36541 -0.36360 -0.34814 -0.33412 -0.30499 -0.28377 -0.27684 -0.26967 -0.26424 -0.26162 -0.25298 -0.23430 -0.06231 -0.02435 -0.02218 -0.01727 -0.00657 0.00171 0.01310 0.01759 0.02029 0.03027 0.03372 0.03656 0.03703 0.04146 0.04572 0.04695 0.05379 0.05569 0.06182 0.06598 0.07034 0.07248 0.07715 0.08053 0.08515 0.08898 0.09625 0.10011 0.10466 0.10942 0.11128 0.11528 0.11787 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1.21209 1.21687 1.22072 1.22483 1.22796 1.23149 1.23468 1.23833 1.25234 1.25437 1.25741 1.25892 1.26670 1.27044 1.27174 1.27685 1.28024 1.29442 1.29810 1.30336 1.30610 1.30715 1.31169 1.31454 1.32178 1.32686 1.33133 1.33695 1.34313 1.34555 1.35115 1.35509 1.36168 1.36398 1.36449 1.37695 1.38064 1.38710 1.38930 1.39223 1.39401 1.39605 1.40403 1.40900 1.41484 1.41986 1.41992 1.42991 1.43290 1.43961 1.44058 1.44149 1.44748 1.45690 1.46196 1.46460 1.47380 1.47975 1.48368 1.49060 1.49285 1.49793 1.51776 1.52013 1.52526 1.53325 1.53949 1.54697 1.55171 1.55942 1.56627 1.56926 1.57391 1.58363 1.59459 1.59877 1.60570 1.61524 1.62626 1.63067 1.64400 1.65100 1.66409 1.67157 1.68143 1.69407 1.69692 1.70147 1.72557 1.73087 1.74184 1.75636 1.76180 1.77031 1.78537 1.78952 1.80813 1.81701 1.82924 1.83746 1.84998 1.86235 1.87148 1.88149 1.88661 1.89338 1.91086 1.91647 1.91838 1.93280 1.94191 1.94853 1.96192 1.96704 1.96914 1.97995 1.98685 1.99561 2.01055 2.01311 2.02824 2.03743 2.04132 2.04552 2.05298 2.05840 2.06661 2.08050 2.08752 2.10090 2.10452 2.11516 2.12700 2.13543 2.13783 2.14483 2.15164 2.16189 2.17003 2.17800 2.18464 2.19340 2.19522 2.19922 2.21420 2.24214 2.26428 2.27099 2.29816 2.31443 2.34963 2.37113 2.37488 2.39645 2.40117 2.42310 2.42840 2.43959 2.44525 2.45282 2.46621 2.47789 2.48896 2.49702 2.51198 2.51292 2.53134 2.54379 2.54902 2.55933 2.56935 2.59993 2.61466 2.62565 2.64289 2.65313 2.66302 2.67445 2.68625 2.71032 2.72271 2.73145 2.74986 2.75181 2.76804 2.78260 2.78519 2.79154 2.80276 2.80678 2.81253 2.81875 2.83016 2.83486 2.84078 2.84579 2.85759 2.85937 2.86818 2.87590 2.88702 2.89610 2.89850 2.90713 2.91142 2.92262 2.92707 2.92824 2.93482 2.93888 2.94604 2.95261 2.96053 2.97418 2.97712 2.98566 2.99040 2.99441 3.00622 3.02037 3.02251 3.03791 3.03942 3.04801 3.06424 3.07727 3.10044 3.10496 3.11767 3.12817 3.13296 3.13732 3.16674 3.16944 3.17430 3.18450 3.20010 3.20738 3.21389 3.21654 3.22749 3.24062 3.24918 3.25724 3.25856 3.26969 3.27325 3.27352 3.29001 3.29257 3.29658 3.30077 3.31125 3.31908 3.32475 3.32944 3.33762 3.34116 3.34905 3.35889 3.36360 3.37614 3.39006 3.39357 3.40306 3.40691 3.41849 3.42489 3.42885 3.43239 3.43959 3.45078 3.45822 3.46646 3.47780 3.48815 3.49227 3.51498 3.51701 3.52948 3.53299 3.54732 3.55766 3.56063 3.57031 3.58112 3.58660 3.59333 3.60123 3.60935 3.61148 3.61994 3.63045 3.64990 3.65068 3.66055 3.67146 3.68216 3.68717 3.68839 3.70133 3.71147 3.72217 3.72728 3.73457 3.74953 3.75399 3.76723 3.76917 3.79012 3.79588 3.80157 3.80810 3.81208 3.81833 3.82053 3.83110 3.84684 3.84921 3.86612 3.87739 3.89223 3.91080 3.92594 3.94836 3.95364 3.98965 4.02468 4.03384 4.05296 4.06151 4.09764 4.11407 4.11827 4.12659 4.14139 4.14218 4.17238 4.17617 4.19714 4.19835 4.21081 4.21676 4.21975 4.23074 4.23718 4.24659 4.25116 4.25918 4.26648 4.28855 4.29301 4.30059 4.30798 4.31211 4.32138 4.32883 4.33380 4.34336 4.35644 4.35775 4.36476 4.37058 4.38416 4.38924 4.39399 4.40113 4.40676 4.41382 4.42405 4.42728 4.45160 4.45860 4.46352 4.46901 4.48195 4.48653 4.49445 4.49713 4.51483 4.51570 4.53736 4.53813 4.54878 4.55879 4.56789 4.57748 4.58676 4.59588 4.60955 4.61946 4.62264 4.63540 4.64760 4.68245 4.70396 4.71853 4.73711 4.74244 4.76017 4.77906 4.80488 4.81874 4.82213 4.85129 4.86135 4.88832 4.90299 4.94490 4.96684 4.97491 4.98845 5.01267 5.02289 5.02484 5.07472 5.09743 5.14877 5.17028 5.17387 5.23678 5.24409 5.24927 5.30143 5.34111 5.35295 5.37336 5.39806 5.46848 5.47610 5.49342 5.50884 5.53355 5.55300 5.62259 5.62668 5.65271 5.66047 5.66416 5.69965 5.70914 5.76884 5.78525 5.79720 5.80510 5.82685 5.83426 5.83772 5.89733 5.92322 5.93593 5.93964 5.94421 5.96015 5.96474 5.99311 6.00668 6.02085 6.03752 6.09393 6.18089 6.21936 6.25542 6.29396 6.33273 6.38879 6.46882 6.48271 6.63163 6.69644 6.79054 6.81715 6.83888 6.97292 7.07480 7.09780 7.12097 7.12628 7.13345 7.15719 7.16326 7.18866 7.20993 7.22391 7.22983 7.27774 7.30217 7.30826 7.31501 7.32468 7.33584 7.34448 7.34929 7.36169 7.36858 7.37925 7.38468 7.39346 7.40624 7.42327 7.44115 7.44670 7.45760 7.46174 7.48290 7.50641 7.52834 7.55345 7.56286 7.59084 7.60719 7.62257 7.63159 7.64209 7.66914 7.68393 7.69539 7.71611 7.80938 7.86456 7.86955 7.87362 7.91387 7.92558 7.94653 7.95777 7.96741 7.97025 7.97522 7.98127 7.98499 7.98991 7.99614 8.03590 8.04290 8.05334 8.09360 8.14332 8.17019 8.18495 8.23373 8.28523 8.30374 8.30960 8.33665 8.39764 8.46477 8.47350 8.48925 8.50501 8.57546 8.69780 8.83894 9.38117 9.39918 10.32682 10.40712 10.46164 10.61642 10.63897 10.85124 11.12679 11.22008 11.27438 11.36290 14.43435 14.44984 14.49505 14.49838 14.50611 14.51580 14.51753 14.67278 14.68165 14.85074 14.88319 15.08732 15.11849 15.11905 15.18145 24.03279 24.07096 24.30162 24.38513 24.95253 24.96736 24.97723 24.98759 25.08929 25.22351 25.37447 25.38783 25.40950 25.41503 25.79397 25.80795 36.16354 36.29398 50.25630 50.32748 50.46310 1-A. Mulliken charges: 1 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 O O O N N C C 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 -0.831862 -0.297312 -0.887795 -0.515726 -0.694317 1.372728 0.253223 -0.440601 0.340193 -0.142415 -0.473052 -0.206960 1.196011 0.672653 -0.624941 -0.211058 -0.261616 -0.216885 -0.433623 -0.077910 -0.157354 0.158524 0.158546 0.154284 0.154893 0.167718 0.172538 0.151683 0.148293 0.254435 0.155140 0.153464 0.153056 0.163947 0.163949 0.160794 0.167356 -0.00000 -2.7853 -1.3547 3.0187 4.3250 -99.3610 -129.3227 -112.6016 -3.9715 -4.9830 4.1057 14.4008 -15.5609 1.1602 -3.9715 -4.9830 4.1057 -24.0604 10.0166 73.8933 4.0486 17.0624 -22.0981 -2.6646 -18.3107 25.4488 10.5157 -3131.3129 -1851.4781 -1433.8023 -62.0727 -107.2498 -81.1035 11.4781 70.6702 -12.8542 -800.0970 -814.9531 -608.9741 -19.1175 -32.9213 -11.3879 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ESTREMERA APULGAR 2022-05-06T00:00:00.000 0 Single Point metominostrobin_ECONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.8380573 RMSD=3.778e-09 Dipole=-1.2563012,-0.8484708,0.7727818 Quadrupole=11.4074595,-11.742787,0.3353274,-2.6805668,-3.3889325,-1.9062937 PG=C01 [X(C16H16N2O3)] 0 0.6061153369 -1.7690003497 -0.396340776 0 0.5584694512 -0.8270491564 2.4921052988 0 -0.0835209858 2.7402309713 -0.3369326587 0 -1.914876471 1.828787396 0.6462083178 0 -0.2326658873 0.1925145936 2.0093117296 0 1.5055045906 0.3895022108 0.2811889467 0 1.6362720399 -0.8423431099 -0.3772122095 0 2.5968789269 1.2633238524 0.2883197682 0 0.2370031687 0.7579537188 0.960153629 0 2.8328048455 -1.2041476834 -0.985981579 0 3.799207356 0.9063282091 -0.3174824427 0 3.9172727121 -0.330589935 -0.9502070633 0 -0.6453396436 -1.3851036268 -0.85867529 0 -0.6027876896 1.8710749238 0.3711503281 0 -1.7472334831 -1.9780032177 -0.246623688 0 -0.8041863858 -0.4777644925 -1.9048264594 0 -3.0279499594 -1.6441939199 -0.6804056843 0 -2.0927476618 -0.1478414302 -2.3242351612 0 -3.2069042891 -0.7236810128 -1.7156302855 0 -2.8489122276 2.7840580274 0.0710893216 0 -0.039213721 -1.3981479604 3.6685511169 0 2.4995939789 2.2199987563 0.7866800385 0 2.8951948982 -2.1643712799 -1.4842227352 0 4.6384754176 1.5917486012 -0.2943518775 0 4.8493643546 -0.6146569054 -1.4256439657 0 -1.587307838 -2.6753134571 0.567174207 0 0.061963838 -0.0238839498 -2.3705100297 0 -3.8882761371 -2.0979723833 -0.2006753948 0 -2.219616341 0.5658591128 -3.1306231752 0 -2.2715166506 1.0367361079 1.1612627606 0 -4.2055987226 -0.4583214322 -2.0432368791 0 -2.6209278502 3.8001391013 0.4025238798 0 -3.8548369718 2.5206673754 0.3954756992 0 -2.806894378 2.7579277013 -1.0214183095 0 -0.1186716991 -0.6493379592 4.4610810691 0 0.6386203621 -2.1953435542 3.9736926038 0 -1.0237530101 -1.8117544456 3.4359970716