Gaussian 16 GINC-GARGANTILLA APULGAR Optimization propamocarb CONF356 octanol EM64L-G16RevC.01 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 52 52 406 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C9H20N2O2)] C1[X(C9H20N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 168.10849999999994 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9232,-.1538,.1911;-1.2297,1.9873,.0762;3.1787,-.946,.0535;.1297,.3371,.844;2.1387,1.2977,-.2641;2.553,-.0306,-.8829;1.3125,1.1526,1.0071;4.4461,-.4505,.5397;3.3343,-2.2581,-.5314;-3.2253,.2185,-.2661;-4.0757,-1.0321,-.3139;-1.0179,.8185,.3431;-5.4906,-.7112,-.7704;3.0117,1.9149,-.0357;1.5693,1.8544,-1.0134;3.2039,.171,-1.7519;1.6628,-.5229,-1.2846;1.9098,.6961,1.7955;1.0202,2.137,1.3736;.2223,-.6592,.9651;4.8759,-1.1589,1.2501;4.3244,.4956,1.0684;5.1878,-.291,-.26;3.9942,-2.2733,-1.4138;2.3644,-2.6531,-.8396;3.7523,-2.951,.2015;-3.1618,.6751,-1.258;-3.6671,.9529,.4133;-3.6241,-1.7598,-.9933;-4.1033,-1.4939,.6766;-5.5008,-.2718,-1.7696;-6.104,-1.6116,-.8027;-5.9787,-.0065,-.0946; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4607006/Gau-1654.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4607006/" chk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/octanol/CONF356 #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 propamocarb CONF356 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 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 (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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4294 1.3371 1.2175 1.4513 1.4451 1.445 1.4459 1.3415 1.0078 1.5228 1.523 1.0933 1.0934 1.1043 1.0937 1.0894 1.0904 1.0914 1.0906 1.1023 1.102 1.0916 1.0917 1.5131 1.0938 1.0936 1.5209 1.0932 1.0932 1.0916 1.09 1.0916 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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 117.6291 112.269 110.9753 110.6781 122.6505 117.9569 118.567 113.8086 111.1032 107.8976 108.2106 109.7551 105.7611 113.9064 111.6422 107.6972 108.7162 108.6862 105.84 113.7845 107.0844 109.1383 110.2805 109.8769 106.3803 109.9853 111.2637 113.3071 106.9528 107.5258 107.5313 113.6493 110.3174 110.2328 107.5168 107.4236 107.4592 107.8697 110.2371 110.1297 110.4255 110.3441 107.8447 110.9735 109.7304 109.5508 109.7693 109.7292 107.0031 123.7351 111.1431 125.1129 111.6198 110.9873 111.4899 107.4661 107.6134 107.4552 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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 -178.1357 61.2229 -57.6569 -2.3152 176.6481 -65.5068 58.1003 173.8759 170.046 -66.3469 49.4287 179.185 60.8607 -60.445 -56.2035 -174.5278 64.1665 62.619 -58.2129 -176.7312 -62.7255 176.4426 57.9243 -82.5907 155.287 40.5188 86.8453 -35.277 -150.0452 174.8763 -6.1777 5.5017 -175.5523 -50.8227 -176.001 69.2393 71.6177 -53.5606 -168.3203 -172.877 61.9447 -52.815 -55.1787 65.161 -177.8839 -179.1966 -58.8569 58.0982 65.8436 -173.8167 -56.8616 178.9999 -59.513 57.6828 -60.4768 61.0103 178.2061 58.6558 -179.857 -62.6612 60.2774 -179.866 -60.1102 -61.187 58.6696 178.4255 -178.5104 -58.6538 61.1021 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 419 A 406 A 628 419 845.7307375601 33 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= 406 RedAO= T EigKep= 1.70D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 Berny optimization. local minimum Step number 12 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00209 0.00337 0.00475 0.00497 0.00584 0.00614 0.00978 0.01099 0.01136 0.01173 0.02431 0.02474 0.02858 0.03537 0.03816 0.04221 0.04249 0.04811 0.04994 0.05229 0.05454 0.05533 0.05558 0.05614 0.05666 0.07294 0.07307 0.07560 0.07602 0.07986 0.08133 0.08630 0.09751 0.09761 0.11322 0.12066 0.12405 0.13066 0.13160 0.13614 0.14841 0.15592 0.15977 0.16000 0.16000 0.16001 0.16002 0.16032 0.16076 0.16350 0.17321 0.18577 0.21806 0.21884 0.22012 0.22242 0.22507 0.23938 0.24976 0.25333 0.26576 0.29715 0.30242 0.30753 0.30903 0.33252 0.33344 0.33452 0.34293 0.34364 0.34382 0.34430 0.34443 0.34467 0.34509 0.34588 0.34619 0.34626 0.34645 0.34712 0.34800 0.34854 0.34895 0.35963 0.37318 0.38776 0.38982 0.40090 0.42000 0.46379 0.54783 0.58824 0.93909 -4.18224530e-09 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 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 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 2.74291 2.56186 2.31807 2.77386 2.76079 2.76057 2.76154 2.55080 1.90948 2.89353 2.89675 2.06849 2.06844 2.09072 2.06785 2.06049 2.06256 2.06548 2.06272 2.08993 2.08971 2.06618 2.06611 2.86652 2.06598 2.06629 2.89185 2.06944 2.06932 2.06895 2.06606 2.06891 2.03711 1.95785 1.92633 1.92907 2.13047 2.05676 2.04143 1.98657 1.93880 1.87960 1.88760 1.90849 1.85847 1.99610 1.93498 1.87205 1.89871 1.89724 1.85942 1.98103 1.86258 1.89092 1.92733 1.91923 1.87918 1.91356 1.93441 1.96225 1.87911 1.88597 1.88601 1.96559 1.91973 1.91974 1.88521 1.88458 1.88687 1.87596 1.90112 1.90042 1.94578 1.94565 1.89403 1.94254 1.90188 1.90221 1.92222 1.92240 1.87100 2.15581 1.93966 2.18753 1.94240 1.93358 1.94224 1.88073 1.88162 1.88065 3.12909 1.01850 -1.04408 -0.02175 3.09987 -1.12075 1.03367 3.05718 3.00293 -1.12584 0.89768 -3.13046 1.08067 -1.03219 -0.97249 -3.04454 1.12578 1.08976 -1.01402 -3.09043 -1.08629 3.09311 1.01670 -1.32658 2.82953 0.81041 1.45553 -0.67155 -2.69067 2.95976 -0.20224 0.17468 -2.98732 -0.89477 -3.06857 1.19645 1.24079 -0.93302 -2.95118 -3.01358 1.09580 -0.92236 -0.92033 1.17029 -3.04158 -3.08382 -0.99321 1.07812 1.18234 -3.01023 -0.93891 -3.14117 -1.01802 1.01840 -1.05892 1.06423 3.10065 1.06071 -3.09932 -1.06290 1.04994 -3.14110 -1.04916 -1.06134 1.03081 3.12275 -3.12142 -1.02928 1.06266 0.00001 0.00001 -0.00002 0.00001 0.00001 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-0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00037 0.00039 0.00038 -0.00014 -0.00014 0.00004 0.00008 0.00006 0.00013 0.00017 0.00015 0.00006 0.00009 0.00007 -0.00003 -0.00000 -0.00002 -0.00009 -0.00009 -0.00007 -0.00001 -0.00002 0.00000 -0.00012 -0.00014 -0.00011 -0.00032 -0.00034 -0.00032 -0.00016 -0.00015 0.00007 0.00007 0.00011 0.00010 0.00009 0.00015 0.00015 0.00014 0.00012 0.00011 0.00010 0.00020 0.00022 0.00020 0.00016 0.00018 0.00016 0.00021 0.00023 0.00021 0.00016 0.00015 0.00018 0.00009 0.00008 0.00010 0.00019 0.00018 0.00021 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00002 -0.00000 0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 0.00002 -0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 -0.00004 -0.00004 -0.00002 -0.00004 -0.00005 -0.00007 -0.00009 -0.00009 0.00012 0.00010 0.00011 0.00016 0.00015 0.00015 0.00008 0.00009 0.00008 0.00005 0.00006 0.00005 -0.00008 -0.00007 -0.00008 -0.00014 -0.00014 -0.00015 0.00001 0.00001 0.00007 0.00007 -0.00010 -0.00009 -0.00009 -0.00013 -0.00012 -0.00013 -0.00010 -0.00008 -0.00009 0.00001 0.00001 -0.00001 0.00002 0.00003 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00005 0.00006 0.00005 -0.00001 -0.00000 -0.00001 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00008 0.00009 0.00009 0.00006 0.00003 -0.00003 0.00004 0.00003 0.00003 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00008 0.00000 -0.00000 0.00002 0.00002 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00001 -0.00001 -0.00004 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00001 0.00001 0.00002 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00043 0.00043 0.00043 -0.00018 -0.00018 0.00002 0.00004 0.00001 0.00006 0.00008 0.00005 0.00017 0.00019 0.00018 0.00013 0.00015 0.00014 -0.00001 -0.00001 0.00001 0.00004 0.00004 0.00006 -0.00020 -0.00022 -0.00020 -0.00047 -0.00049 -0.00047 -0.00014 -0.00014 0.00014 0.00015 0.00000 0.00001 -0.00000 0.00002 0.00003 0.00001 0.00002 0.00003 0.00002 0.00021 0.00023 0.00019 0.00018 0.00020 0.00016 0.00022 0.00024 0.00020 0.00018 0.00017 0.00019 0.00014 0.00014 0.00016 0.00019 0.00018 0.00020 0.00007 0.00007 0.00007 0.00006 0.00006 0.00005 0.00008 0.00008 0.00007 2.74297 2.56189 2.31804 2.77390 2.76082 2.76061 2.76152 2.55080 1.90948 2.89352 2.89674 2.06849 2.06844 2.09071 2.06785 2.06049 2.06257 2.06548 2.06272 2.08991 2.08969 2.06619 2.06611 2.86650 2.06597 2.06628 2.89186 2.06944 2.06932 2.06894 2.06606 2.06891 2.03710 1.95783 1.92632 1.92906 2.13047 2.05667 2.04143 1.98656 1.93882 1.87963 1.88760 1.90846 1.85845 1.99610 1.93496 1.87203 1.89874 1.89726 1.85941 1.98102 1.86260 1.89094 1.92734 1.91922 1.87915 1.91355 1.93442 1.96224 1.87910 1.88597 1.88601 1.96559 1.91973 1.91974 1.88521 1.88459 1.88685 1.87596 1.90109 1.90040 1.94579 1.94566 1.89405 1.94253 1.90190 1.90223 1.92221 1.92238 1.87100 2.15582 1.93964 2.18754 1.94241 1.93358 1.94225 1.88073 1.88161 1.88064 3.12951 1.01894 -1.04364 -0.02193 3.09969 -1.12072 1.03371 3.05720 3.00300 -1.12575 0.89773 -3.13028 1.08086 -1.03202 -0.97235 -3.04439 1.12591 1.08976 -1.01402 -3.09042 -1.08625 3.09315 1.01675 -1.32678 2.82931 0.81021 1.45506 -0.67203 -2.69114 2.95962 -0.20238 0.17482 -2.98717 -0.89476 -3.06856 1.19645 1.24081 -0.93299 -2.95117 -3.01355 1.09583 -0.92235 -0.92012 1.17052 -3.04138 -3.08364 -0.99300 1.07828 1.18256 -3.00999 -0.93871 -3.14099 -1.01784 1.01859 -1.05878 1.06437 3.10081 1.06090 -3.09914 -1.06270 1.05001 -3.14103 -1.04909 -1.06129 1.03086 3.12280 -3.12135 -1.02920 1.06274 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000922 0.000227 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.908097e-09 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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4515 1.3557 1.2267 1.4679 1.4609 1.4608 1.4613 1.3498 1.0105 1.5312 1.5329 1.0946 1.0946 1.1064 1.0943 1.0904 1.0915 1.093 1.0915 1.1059 1.1058 1.0934 1.0933 1.5169 1.0933 1.0934 1.5303 1.0951 1.095 1.0948 1.0933 1.0948 -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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.718 112.1766 110.3706 110.5277 122.067 117.8436 116.9655 113.8219 111.0851 107.6934 108.1515 109.3482 106.4823 114.3682 110.8661 107.2603 108.7883 108.7039 106.5369 113.5047 106.718 108.3416 110.4276 109.9635 107.6693 109.6387 110.8335 112.4284 107.6652 108.058 108.0602 112.6199 109.9926 109.9928 108.0145 107.9787 108.1096 107.4844 108.9264 108.8858 111.485 111.4773 108.52 111.2991 108.9696 108.9887 110.1351 110.1455 107.2007 123.5188 111.1343 125.336 111.2912 110.786 111.2823 107.7579 107.8086 107.7531 -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 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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 179.2836 58.3559 -59.8212 -1.2461 177.6097 -64.214 59.2249 175.1638 172.0554 -64.5057 51.4332 -179.362 61.9181 -59.1404 -55.7194 -174.4393 64.5022 62.4389 -58.0989 -177.0687 -62.2401 177.2222 58.2524 -76.0075 162.12 46.4329 83.3956 -38.4769 -154.164 169.582 -11.5874 10.0086 -171.1608 -51.2663 -175.8162 68.5515 71.0919 -53.458 -169.0903 -172.6652 62.7849 -52.8474 -52.7309 67.0524 -174.2694 -176.6898 -56.9065 61.7716 67.743 -172.4737 -53.7955 -179.976 -58.3281 58.3502 -60.6719 60.9761 177.6543 60.774 -177.578 -60.8998 60.1571 -179.9717 -60.1124 -60.8104 59.0609 178.9202 -178.8444 -58.9731 -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 -0.0282974836 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9232,-.1538,.1911;-1.2297,1.9873,.0762;3.1787,-.946,.0535;.1297,.3371,.844;2.1387,1.2977,-.2641;2.553,-.0306,-.8829;1.3125,1.1526,1.0071;4.4461,-.4505,.5397;3.3343,-2.2581,-.5314;-3.2253,.2185,-.2661;-4.0757,-1.0321,-.3139;-1.0179,.8185,.3431;-5.4906,-.7112,-.7704;3.0117,1.9149,-.0357;1.5693,1.8544,-1.0134;3.2039,.171,-1.7519;1.6628,-.5229,-1.2846;1.9098,.6961,1.7955;1.0202,2.137,1.3736;.2223,-.6592,.9651;4.8759,-1.1589,1.2501;4.3244,.4956,1.0684;5.1878,-.291,-.26;3.9942,-2.2733,-1.4138;2.3644,-2.6531,-.8396;3.7523,-2.951,.2015;-3.1618,.6751,-1.258;-3.6671,.9529,.4133;-3.6241,-1.7598,-.9933;-4.1033,-1.4939,.6766;-5.5008,-.2718,-1.7696;-6.104,-1.6116,-.8027;-5.9787,-.0065,-.0946; 0.000000 2.253567 0.000000 5.164820 5.295148 0.000000 2.209416 2.271740 3.401067 0.000000 4.337353 3.455042 2.493303 2.487275 0.000000 4.604877 4.393271 1.451313 2.998288 1.522824 0.000000 3.583605 2.833048 2.965802 1.445937 1.523005 2.551674 0.000000 6.385704 6.194558 1.445092 4.398185 3.004425 2.405026 3.550736 0.000000 5.708817 6.262785 1.444979 4.346910 3.760918 2.386559 4.252918 2.377175 0.000000 1.429419 2.688599 6.516856 3.535902 5.471490 5.816498 4.804753 7.742592 7.016546 0.000000 2.379082 4.167634 7.264225 4.571785 6.636965 6.728070 5.962500 8.584216 7.513873 1.513091 0.000000 1.337147 1.217523 4.561599 1.341475 3.249947 3.869789 2.446071 5.612839 5.401018 2.367268 3.634121 0.000000 3.736516 5.114085 8.711473 5.940766 7.905519 8.073091 7.274291 10.026058 8.962557 2.499990 1.520891 4.856417 0.000000 5.355731 4.243500 2.867096 3.401327 1.093298 2.170988 2.134378 2.825499 4.214666 6.467728 7.680755 4.193221 8.928875 0.000000 4.204874 3.006523 3.401558 2.797225 1.093422 2.130255 2.154264 4.000113 4.501125 5.120841 6.378668 3.099462 7.515500 1.743645 0.000000 5.492523 5.128138 2.123195 4.027022 2.148881 1.104299 3.486125 2.679762 2.721652 6.598861 7.517212 4.757283 8.794053 2.454295 2.459908 0.000000 3.895242 4.064399 2.065809 2.760550 2.140661 1.093714 2.860402 3.328736 2.524317 5.047816 5.842249 3.410940 7.174253 3.053235 2.394538 1.753574 0.000000 4.241234 3.805221 2.709480 2.050131 2.157893 2.848887 1.089394 3.053637 4.021333 5.554080 6.577464 3.270430 7.958005 2.460255 3.057419 3.812492 3.321802 0.000000 3.912772 2.601502 3.988318 2.076868 2.153518 3.484281 1.090356 4.373488 5.319876 4.939045 6.233782 2.637121 7.422914 2.449786 2.465621 4.289849 3.815012 1.745169 0.000000 2.336140 3.146814 3.106955 1.007850 3.002089 3.040097 2.114915 4.250258 3.805252 3.764614 4.499804 2.026903 5.970908 3.925265 3.470826 4.118373 2.674769 2.318193 2.936387 0.000000 6.954016 6.968111 2.087454 4.992869 3.977414 3.349387 4.254362 1.091378 2.599661 8.356137 9.088071 6.282405 10.570968 3.817878 5.013661 3.684579 4.141619 3.540665 5.073912 4.688949 0.000000 6.342182 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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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,.0453,-.4469;-1.2842,-1.9629,.4395;3.0938,.8518,-.1615;.1681,-.7375,-.8377;2.0301,-1.2394,.7601;2.3567,.2441,.9529;1.3511,-1.5551,-.5774;4.4202,.2634,-.3314;3.1946,2.2973,.0236;-3.2138,-.1024,.1174;-4.0025,1.1424,-.2421;-1.011,-.9666,-.2219;-5.4267,1.0781,.3142;2.9321,-1.8546,.8382;1.3738,-1.545,1.5811;2.9086,.3668,1.9039;1.4196,.7983,1.063;2.0403,-1.3818,-1.4044;1.0559,-2.6055,-.6067;.3075,.1818,-1.2332;4.9353,.7524,-1.1621;4.3459,-.7997,-.5675;5.0484,.3708,.5724;3.7589,2.5712,.9344;2.1955,2.7349,.1005;3.6987,2.7499,-.8346;-3.1278,-.223,1.2006;-3.676,-1.0027,-.2967;-3.4821,2.0205,.1546;-4.0277,1.2459,-1.332;-5.4236,.9949,1.4058;-5.9875,1.9786,.0499;-5.971,.2165,-.0858; 1.4613209 0.2904638 0.2579106 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= 416 416 416 416 416 MxSgAt= 33 MxSgA2= 33. 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= 406 RedAO= T EigKep= 1.76D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 6.86626249e-01 1.23660660e+00 -2.68937490e-01 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 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002291580 -0.012757928 0.000841878 -0.003233387 0.015892092 -0.004025773 -0.001745228 -0.001360354 0.002952500 0.002517356 -0.004199201 0.003505051 0.001233140 0.004794898 -0.002642900 -0.004894141 0.002502927 -0.005921803 0.005061312 0.004798982 0.005171936 0.007080541 0.003370061 0.006752274 -0.001120459 -0.009585159 -0.001434186 -0.010302910 0.002391153 -0.003790945 -0.000047115 -0.002683288 0.000456173 0.005956342 -0.002707264 0.002810391 -0.003681303 0.000293546 -0.001096039 0.001164810 0.000216990 0.000543184 -0.001404062 0.000259859 -0.000468236 0.002013196 -0.000184157 -0.000974934 -0.000810439 -0.000539870 0.000435119 0.000919860 -0.001308358 0.000211091 -0.001820849 0.001018584 -0.000647226 -0.001447508 -0.001798225 -0.000653394 0.000354236 -0.001387369 0.000800623 -0.000585131 0.000878096 0.000276534 0.000852860 0.000077428 -0.003020279 0.001941558 0.001547410 -0.002188761 -0.001603554 -0.000151337 -0.000492422 0.000728263 -0.000676644 0.001227216 0.002295050 0.000537551 -0.000088997 0.001807762 0.000686420 0.001211510 0.001734719 -0.000354822 -0.000724912 0.000935015 -0.000022821 0.001564447 0.000351086 0.000987612 -0.002068211 -0.001155380 -0.002091913 -0.000035857 -0.000804060 0.001555099 0.001514950 0.015892092 0.003421479 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -615.200347003956 -615.200351547276 -0.000004543321 -615.200351587975 -0.000000040698 -615.200351597641 -0.000000009666 -615.200351602912 -0.000000005271 -615.200351603078 -0.000000000166 -615.200351603132 -0.000000000054 -615.200351603 7 6.124693758012e+02 -3.122973236583e+03 1.050831757328e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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) PT11231.600S 2022-12-16T16:29:51.000 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.166280 -0.481142 -0.042711 -0.339946 -0.220224 -0.400491 -0.245442 -0.386375 -0.319360 -0.215893 -0.115972 0.273502 -0.571288 0.161020 0.168163 0.138754 0.168730 0.167284 0.176661 0.326511 0.145812 0.148128 0.125929 0.125736 0.143704 0.144030 0.172824 0.173782 0.150464 0.150343 0.145418 0.152594 0.145734 -0.00000 -19.16218 -19.10146 -14.33521 -14.30384 -10.32122 -10.21967 -10.19858 -10.18445 -10.17817 -10.17762 -10.16560 -10.16093 -10.15590 -1.10841 -1.01683 -0.93193 -0.91653 -0.79327 -0.76950 -0.70987 -0.69961 -0.67816 -0.63001 -0.59597 -0.58284 -0.56143 -0.55244 -0.49991 -0.48767 -0.47703 -0.47358 -0.45327 -0.45228 -0.44229 -0.43119 -0.42168 -0.40645 -0.39317 -0.38487 -0.37950 -0.37084 -0.36578 -0.36196 -0.36024 -0.33965 -0.33731 -0.33525 -0.33107 -0.30617 -0.29201 -0.26161 -0.21957 0.00418 0.01642 0.02005 0.02426 0.02524 0.03323 0.03826 0.04299 0.04709 0.04798 0.05835 0.06015 0.06499 0.06598 0.07155 0.07797 0.08321 0.08376 0.09166 0.09569 0.09616 0.10506 0.10699 0.11132 0.11542 0.12557 0.12708 0.13409 0.13582 0.13718 0.14138 0.14816 0.15028 0.15973 0.17025 0.17222 0.17764 0.18600 0.18873 0.19282 0.19917 0.20239 0.20776 0.20982 0.21080 0.21433 0.21656 0.22174 0.22689 0.23331 0.23584 0.23883 0.24406 0.24952 0.25020 0.25647 0.25667 0.25932 0.26220 0.26429 0.26811 0.27201 0.27409 0.27882 0.28455 0.29192 0.29417 0.29737 0.30770 0.31290 0.31402 0.31913 0.33331 0.33628 0.34067 0.35351 0.35918 0.37304 0.37541 0.39068 0.40243 0.40894 0.41311 0.42061 0.43377 0.43616 0.43953 0.45455 0.46934 0.49010 0.50155 0.50576 0.50850 0.52118 0.53808 0.53990 0.55043 0.55976 0.56982 0.57314 0.58584 0.59157 0.59575 0.61140 0.62160 0.63340 0.63826 0.64477 0.64819 0.65245 0.66182 0.67106 0.67587 0.68548 0.68872 0.69026 0.69579 0.71262 0.71864 0.72422 0.72591 0.72899 0.73704 0.73737 0.74255 0.75300 0.76200 0.76491 0.77178 0.78793 0.80054 0.81146 0.82340 0.86028 0.87858 0.89821 0.91427 0.92628 0.94349 0.95540 0.97310 0.98873 0.99276 1.00468 1.02777 1.03519 1.06149 1.09577 1.10130 1.10627 1.11687 1.14242 1.16791 1.18239 1.19264 1.20583 1.21477 1.23459 1.25199 1.26018 1.26236 1.28422 1.31063 1.31830 1.35898 1.37290 1.38589 1.41369 1.43075 1.44807 1.46614 1.46842 1.48186 1.48962 1.49600 1.50338 1.53454 1.54014 1.54950 1.55246 1.55533 1.56625 1.57670 1.58892 1.59589 1.60017 1.60958 1.61656 1.61878 1.62213 1.62785 1.64446 1.67083 1.67098 1.68138 1.69283 1.70363 1.70444 1.71715 1.72364 1.73541 1.73616 1.75256 1.75372 1.76500 1.77250 1.79334 1.80968 1.81552 1.83090 1.84375 1.85383 1.86410 1.88156 1.89107 1.91751 1.92482 1.94616 1.96049 1.97911 1.99840 2.01941 2.05202 2.06960 2.07613 2.07688 2.11400 2.12899 2.13195 2.14370 2.15176 2.16698 2.17542 2.18602 2.20107 2.24180 2.26197 2.28947 2.30594 2.31282 2.32830 2.33988 2.35716 2.38026 2.42147 2.42603 2.43924 2.46198 2.46271 2.46881 2.48597 2.50799 2.51314 2.52220 2.53024 2.53812 2.54192 2.54807 2.55555 2.57388 2.58414 2.58814 2.61842 2.62769 2.63215 2.64338 2.64693 2.65218 2.66024 2.66986 2.69420 2.69829 2.70989 2.71965 2.72587 2.73328 2.75937 2.76972 2.77999 2.78677 2.79903 2.81369 2.84191 2.87386 2.88516 2.90164 2.90684 2.92260 2.94207 2.96000 2.96469 2.99789 3.02380 3.07037 3.07195 3.08168 3.09596 3.10855 3.13379 3.19582 3.22259 3.34271 3.36084 3.37549 3.38660 3.41261 3.54521 3.56700 3.62131 3.67498 3.71452 3.77114 3.77952 3.78391 3.79559 3.81481 3.82005 3.83547 3.83665 3.84129 3.84526 3.87197 3.89175 3.98415 4.07084 4.10712 4.12274 4.17746 4.24194 4.31296 4.34660 4.83146 4.87195 4.88390 4.93295 5.01078 5.08289 5.23402 5.40225 5.70360 5.87127 23.83964 23.85858 23.86350 23.89489 23.90922 23.93192 23.95398 23.96292 23.97526 35.53328 35.61724 49.91840 50.02292 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183229 -0.473309 -0.058227 -0.307303 -0.220445 -0.397983 -0.257694 -0.386351 -0.319516 -0.219751 -0.113964 0.254936 -0.574932 0.162756 0.169959 0.141194 0.170230 0.169081 0.178997 0.319774 0.147181 0.149798 0.127920 0.127193 0.144965 0.145518 0.175451 0.177304 0.151270 0.151319 0.146781 0.153813 0.147265 -0.00000 7.14012111e-01 1.22964424e+00 -2.05412412e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8148 3.1254 -0.5221 3.6517 -68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044 11.6956 -8.1796 -3.5160 -6.2751 0.1552 2.9044 -21.3584 16.3256 -2.7007 15.7029 6.8896 -7.0966 -2.2438 0.5384 -9.6575 -5.2786 -4645.8036 -920.7414 -289.9407 -10.2509 -14.6504 -29.3655 9.3602 -9.7375 -5.5319 -943.2561 -857.0490 -201.7568 -0.2626 1.6051 0.7457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.2003516 5.509E-9 4.728E-6 8.7832744,-7.2563092,-1.5269652,3.9754822,1.849095,0.9302138 C01 [X(C9H20N2O2)] 0.6857257 -1.2545384 -0.1412305 0.000008873 -0.000013005 0.000000067 0.000005173 -0.000014393 0.000004115 -0.000001487 -0.000001420 0.000003918 0.000002999 0.000002448 0.000000676 0.000000536 -0.000004450 0.000001493 -0.000004172 0.000010245 -0.000005626 -0.000009836 -0.000009980 -0.000004883 0.000005449 0.000003406 -0.000002274 0.000003848 -0.000003951 -0.000002089 -0.000015438 0.000002089 -0.000002361 0.000005874 0.000002014 0.000001982 -0.000002023 0.000027103 -0.000000408 0.000000427 -0.000001202 -0.000001371 -0.000001221 0.000002019 0.000001639 -0.000000713 0.000003380 0.000003001 -0.000000842 -0.000002019 0.000000916 -0.000000420 -0.000001503 -0.000000422 -0.000000446 0.000003661 0.000002544 0.000002007 0.000002604 0.000000775 0.000004353 -0.000000764 -0.000004232 0.000001253 0.000000177 -0.000001932 0.000001007 -0.000001057 0.000003152 -0.000002171 0.000002238 0.000001186 -0.000001027 0.000000815 0.000000898 0.000000341 -0.000000697 -0.000001565 -0.000001308 -0.000001184 -0.000001446 0.000000811 -0.000000937 0.000001528 0.000002250 -0.000001329 0.000001059 -0.000000557 -0.000000882 0.000000211 -0.000001738 -0.000001807 -0.000000952 -0.000000853 -0.000000801 0.000000323 -0.000000547 -0.000000132 0.000000310 -0.000000400 -0.000000686 -0.000000230 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8787,-.1362,.3201;-1.2037,2.0275,.1154;3.0975,-.9636,.0548;.1582,.4319,1.0327;2.1142,1.3383,-.242;2.4326,-.0266,-.8587;1.3642,1.2551,1.0923;4.4193,-.4929,.4616;3.1905,-2.2881,-.5544;-3.1716,.2137,-.239;-3.995,-1.0581,-.3138;-.981,.8705,.4567;-5.3844,-.7873,-.8955;3.0268,1.9218,-.0845;1.5094,1.8965,-.9637;3.036,.1276,-1.773;1.4964,-.4941,-1.1785;2.0031,.8202,1.8615;1.081,2.2558,1.4236;.2634,-.5675,1.1375;4.8803,-1.2247,1.1299;4.3451,.4511,1.0048;5.0965,-.3406,-.3994;3.8021,-2.2905,-1.4756;2.192,-2.6527,-.8104;3.6393,-2.9931,.1506;-3.0227,.6531,-1.2289;-3.6453,.96,.4047;-3.464,-1.7902,-.9313;-4.0834,-1.485,.6907;-5.3183,-.3785,-1.909;-5.9705,-1.7089,-.9451;-5.9397,-.0712,-.2811; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization propamocarb CONF356 octanol EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8787,-.1362,.3201;-1.2037,2.0275,.1154;3.0975,-.9636,.0548;.1582,.4319,1.0327;2.1142,1.3383,-.242;2.4326,-.0266,-.8587;1.3642,1.2551,1.0923;4.4193,-.4929,.4616;3.1905,-2.2881,-.5544;-3.1716,.2137,-.239;-3.995,-1.0581,-.3138;-.981,.8705,.4567;-5.3844,-.7873,-.8955;3.0268,1.9218,-.0845;1.5094,1.8965,-.9637;3.036,.1276,-1.773;1.4964,-.4941,-1.1785;2.0031,.8202,1.8615;1.081,2.2558,1.4236;.2634,-.5675,1.1375;4.8803,-1.2247,1.1299;4.3451,.4511,1.0048;5.0965,-.3406,-.3994;3.8021,-2.2905,-1.4756;2.192,-2.6527,-.8104;3.6393,-2.9931,.1506;-3.0227,.6531,-1.2289;-3.6453,.96,.4047;-3.464,-1.7902,-.9313;-4.0834,-1.485,.6907;-5.3183,-.3785,-1.909;-5.9705,-1.7089,-.9451;-5.9397,-.0712,-.2811; Optimization propamocarb CONF356 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 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 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 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/F2-F4/propamocarb/gaussian/octanol/CONF356/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 1 1 2 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 10 12 12 6 8 9 7 12 20 6 7 14 15 16 17 18 19 21 22 23 24 25 26 11 27 28 13 29 30 31 32 33 1.4515 1.3557 1.2267 1.4679 1.4609 1.4608 1.4613 1.3498 1.0105 1.5312 1.5329 1.0946 1.0946 1.1064 1.0943 1.0904 1.0915 1.093 1.0915 1.1059 1.1058 1.0934 1.0933 1.5169 1.0933 1.0934 1.5303 1.0951 1.095 1.0948 1.0933 1.0948 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 10 6 6 8 7 7 12 6 6 6 7 7 14 3 3 3 5 5 16 4 4 4 5 5 18 3 3 3 21 21 22 3 3 3 24 24 25 1 1 1 11 11 27 10 10 10 13 13 29 1 1 2 11 11 11 31 31 32 1 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 12 8 9 9 12 20 20 7 14 15 14 15 15 5 16 17 16 17 17 5 18 19 18 19 19 21 22 23 22 23 23 24 25 26 25 26 26 11 27 28 27 28 28 13 29 30 29 30 30 2 4 4 31 32 33 32 33 33 116.718 112.1766 110.3706 110.5277 122.067 117.8436 116.9655 113.8219 111.0851 107.6934 108.1515 109.3482 106.4823 114.3682 110.8661 107.2603 108.7883 108.7039 106.5369 113.5047 106.718 108.3416 110.4276 109.9635 107.6693 109.6387 110.8335 112.4284 107.6652 108.058 108.0602 112.6199 109.9926 109.9928 108.0145 107.9787 108.1096 107.4844 108.9264 108.8858 111.485 111.4773 108.52 111.2991 108.9696 108.9887 110.1351 110.1455 107.2007 123.5188 111.1343 125.336 111.2912 110.786 111.2823 107.7579 107.8086 107.7531 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 12 12 12 10 10 8 8 8 9 9 9 6 6 6 9 9 9 6 6 6 8 8 8 12 12 12 20 20 20 7 7 20 20 7 7 7 14 14 14 15 15 15 6 6 6 14 14 14 15 15 15 1 1 1 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 10 10 10 12 12 6 6 6 6 6 6 8 8 8 8 8 8 9 9 9 9 9 9 7 7 7 7 7 7 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 11 27 28 2 4 5 16 17 5 16 17 21 22 23 21 22 23 24 25 26 24 25 26 5 18 19 5 18 19 1 2 1 2 3 16 17 3 16 17 3 16 17 4 18 19 4 18 19 4 18 19 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33 179.2836 58.3559 -59.8212 -1.2461 177.6097 -64.214 59.2249 175.1638 172.0554 -64.5057 51.4332 -179.362 61.9181 -59.1404 -55.7194 -174.4393 64.5022 62.4389 -58.0989 -177.0687 -62.2401 177.2222 58.2524 -76.0075 162.12 46.4329 83.3956 -38.4769 -154.164 169.582 -11.5874 10.0086 -171.1608 -51.2663 -175.8162 68.5515 71.0919 -53.458 -169.0903 -172.6652 62.7849 -52.8474 -52.7309 67.0524 -174.2694 -176.6898 -56.9065 61.7716 67.743 -172.4737 -53.7955 -179.976 -58.3281 58.3502 -60.6719 60.9761 177.6543 60.774 -177.578 -60.8998 60.1571 -179.9717 -60.1124 -60.8104 59.0609 178.9202 -178.8444 -58.9731 60.8862 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. 0.00170 0.00201 0.00246 0.00305 0.00359 0.00365 0.00378 0.00481 0.00553 0.00755 0.00820 0.01691 0.02481 0.03628 0.03655 0.03841 0.03851 0.04291 0.04519 0.04523 0.04526 0.04613 0.04701 0.04774 0.06131 0.06140 0.06202 0.06234 0.06236 0.06815 0.07125 0.08132 0.08442 0.08639 0.09673 0.10352 0.10705 0.11461 0.12109 0.12435 0.13046 0.13222 0.13442 0.13822 0.13886 0.15961 0.16040 0.16217 0.16575 0.16982 0.18057 0.18776 0.19233 0.20027 0.21135 0.21408 0.22968 0.23313 0.24247 0.25025 0.27649 0.28984 0.29425 0.29841 0.29915 0.30184 0.30974 0.31041 0.32523 0.32683 0.32757 0.32817 0.32868 0.33008 0.33123 0.33177 0.33275 0.33328 0.33462 0.33500 0.33532 0.33660 0.33879 0.34085 0.35129 0.35419 0.35746 0.35886 0.37069 0.44117 0.46673 0.51029 0.77132 Angle between quadratic step and forces= 73.86 degrees. 1 2 0.00034228 0.00000010 0.00000007 0.00000000 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 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 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 2.74291 2.56186 2.31807 2.77386 2.76079 2.76057 2.76154 2.55080 1.90948 2.89353 2.89675 2.06849 2.06844 2.09072 2.06785 2.06049 2.06256 2.06548 2.06272 2.08993 2.08971 2.06618 2.06611 2.86652 2.06598 2.06629 2.89185 2.06944 2.06932 2.06895 2.06606 2.06891 2.03711 1.95785 1.92633 1.92907 2.13047 2.05676 2.04143 1.98657 1.93880 1.87960 1.88760 1.90849 1.85847 1.99610 1.93498 1.87205 1.89871 1.89724 1.85942 1.98103 1.86258 1.89092 1.92733 1.91923 1.87918 1.91356 1.93441 1.96225 1.87911 1.88597 1.88601 1.96559 1.91973 1.91974 1.88521 1.88458 1.88687 1.87596 1.90112 1.90042 1.94578 1.94565 1.89403 1.94254 1.90188 1.90221 1.92222 1.92240 1.87100 2.15581 1.93966 2.18753 1.94240 1.93358 1.94224 1.88073 1.88162 1.88065 3.12909 1.01850 -1.04408 -0.02175 3.09987 -1.12075 1.03367 3.05718 3.00293 -1.12584 0.89768 -3.13046 1.08067 -1.03219 -0.97249 -3.04454 1.12578 1.08976 -1.01402 -3.09043 -1.08629 3.09311 1.01670 -1.32658 2.82953 0.81041 1.45553 -0.67155 -2.69067 2.95976 -0.20224 0.17468 -2.98732 -0.89477 -3.06857 1.19645 1.24079 -0.93302 -2.95118 -3.01358 1.09580 -0.92236 -0.92033 1.17029 -3.04158 -3.08382 -0.99321 1.07812 1.18234 -3.01023 -0.93891 -3.14117 -1.01802 1.01840 -1.05892 1.06423 3.10065 1.06071 -3.09932 -1.06290 1.04994 -3.14110 -1.04916 -1.06134 1.03081 3.12275 -3.12142 -1.02928 1.06266 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 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 0.00000 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 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 0.00001 -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 0.00000 -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 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 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 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 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 0.00000 0.00000 0.00005 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00010 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00043 0.00044 0.00044 -0.00021 -0.00021 0.00010 0.00011 0.00009 0.00013 0.00013 0.00011 0.00049 0.00050 0.00048 0.00046 0.00047 0.00045 0.00013 0.00014 0.00016 0.00017 0.00018 0.00020 -0.00049 -0.00054 -0.00052 -0.00091 -0.00096 -0.00094 -0.00018 -0.00019 0.00025 0.00025 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 0.00005 0.00002 0.00025 0.00032 0.00027 0.00024 0.00030 0.00025 0.00026 0.00033 0.00028 0.00029 0.00028 0.00029 0.00026 0.00025 0.00026 0.00029 0.00028 0.00030 0.00020 0.00021 0.00020 0.00019 0.00020 0.00019 0.00021 0.00022 0.00021 0.00005 0.00003 -0.00003 0.00004 0.00002 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00003 -0.00001 0.00000 -0.00001 -0.00010 -0.00002 0.00000 0.00001 0.00002 -0.00000 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 -0.00000 -0.00001 0.00004 0.00000 0.00002 -0.00002 -0.00004 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00043 0.00044 0.00044 -0.00021 -0.00021 0.00010 0.00011 0.00009 0.00013 0.00013 0.00011 0.00049 0.00050 0.00048 0.00046 0.00047 0.00045 0.00013 0.00014 0.00016 0.00017 0.00018 0.00020 -0.00049 -0.00054 -0.00052 -0.00091 -0.00096 -0.00094 -0.00018 -0.00019 0.00025 0.00025 0.00001 0.00003 0.00000 0.00002 0.00004 0.00001 0.00003 0.00005 0.00002 0.00025 0.00032 0.00027 0.00024 0.00030 0.00025 0.00026 0.00033 0.00028 0.00029 0.00028 0.00029 0.00026 0.00025 0.00026 0.00029 0.00028 0.00030 0.00020 0.00021 0.00020 0.00019 0.00020 0.00019 0.00021 0.00022 0.00021 2.74296 2.56188 2.31804 2.77390 2.76081 2.76060 2.76150 2.55082 1.90948 2.89352 2.89675 2.06849 2.06844 2.09071 2.06785 2.06049 2.06256 2.06547 2.06273 2.08992 2.08970 2.06619 2.06611 2.86650 2.06598 2.06628 2.89186 2.06944 2.06932 2.06894 2.06606 2.06891 2.03709 1.95782 1.92632 1.92907 2.13046 2.05666 2.04141 1.98657 1.93881 1.87963 1.88760 1.90846 1.85846 1.99609 1.93496 1.87204 1.89874 1.89726 1.85942 1.98102 1.86262 1.89092 1.92735 1.91921 1.87914 1.91355 1.93442 1.96224 1.87910 1.88597 1.88602 1.96559 1.91973 1.91975 1.88520 1.88460 1.88685 1.87596 1.90109 1.90040 1.94579 1.94566 1.89404 1.94253 1.90189 1.90223 1.92221 1.92239 1.87100 2.15582 1.93962 2.18755 1.94240 1.93358 1.94225 1.88073 1.88161 1.88064 3.12952 1.01894 -1.04363 -0.02196 3.09966 -1.12064 1.03378 3.05727 3.00306 -1.12570 0.89779 -3.12997 1.08118 -1.03171 -0.97203 -3.04407 1.12623 1.08989 -1.01388 -3.09028 -1.08612 3.09329 1.01689 -1.32707 2.82899 0.80989 1.45462 -0.67251 -2.69161 2.95958 -0.20242 0.17493 -2.98707 -0.89476 -3.06854 1.19645 1.24081 -0.93298 -2.95117 -3.01355 1.09585 -0.92234 -0.92007 1.17060 -3.04131 -3.08358 -0.99291 1.07837 1.18260 -3.00991 -0.93863 -3.14089 -1.01774 1.01870 -1.05867 1.06448 3.10092 1.06100 -3.09904 -1.06260 1.05014 -3.14089 -1.04896 -1.06115 1.03101 3.12294 -3.12121 -1.02906 1.06288 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.001855 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.276354e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 419 A 406 A 406 628 419 52 52 844.4999428175 33 33 33 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 -0.0285486549 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.275784 0.000000 5.051428 5.239327 0.000000 2.231471 2.289556 3.397497 0.000000 4.293344 3.407475 2.520688 2.504415 0.000000 4.470814 4.288411 1.467866 2.993342 1.531188 0.000000 3.612225 2.853948 3.000530 1.461344 1.532894 2.567159 0.000000 6.309670 6.171761 1.460947 4.397547 3.026918 2.430620 3.575878 0.000000 5.575963 6.195298 1.460833 4.371708 3.795629 2.404473 4.312872 2.401075 0.000000 1.451484 2.699681 6.385455 3.571095 5.404091 5.643455 4.840515 7.655895 6.843583 0.000000 2.393908 4.182897 7.102729 4.613342 6.562775 6.532600 6.004121 8.468916 7.294001 1.516897 0.000000 1.355676 1.226670 4.489961 1.349824 3.207379 3.766641 2.460093 5.569812 5.329205 2.390408 3.660234 0.000000 3.767170 5.140333 8.536739 5.993723 7.821313 7.853937 7.325695 9.901562 8.711864 2.515785 1.530303 4.895505 0.000000 5.335009 4.236506 2.889615 3.419978 1.094599 2.179129 2.143210 2.840427 4.239184 6.431296 7.631382 4.178588 8.873786 0.000000 4.154417 2.922790 3.426289 2.820686 1.094569 2.135735 2.158616 4.025944 4.528151 5.026844 6.280982 3.045094 7.398077 1.753877 0.000000 5.348390 5.015129 2.129684 4.030718 2.158654 1.106362 3.503786 2.700410 2.710062 6.394991 7.278132 4.654104 8.515305 2.463864 2.472785 0.000000 3.710089 3.914489 2.074900 2.745488 2.148612 1.094258 2.869472 3.351711 2.545179 4.813909 5.587585 3.267054 6.892772 3.061996 2.400276 1.763694 0.000000 4.284680 3.845731 2.764704 2.059403 2.169189 2.881070 1.090364 3.085759 4.111889 5.617601 6.651130 3.298619 8.047319 2.459252 3.063265 3.841394 3.350490 0.000000 3.962186 2.642619 4.037816 2.081021 2.164143 3.499226 1.091462 4.429977 5.385975 5.001927 6.306073 2.665698 7.512627 2.484321 2.451949 4.309300 3.808620 1.761426 0.000000 2.332903 3.151382 3.059572 1.010452 2.993424 2.997069 2.129760 4.211194 3.793450 3.782094 4.525605 2.019901 6.006514 3.914862 3.469714 4.079431 2.624751 2.340232 2.953207 0.000000 6.893759 6.972871 2.098182 5.005175 4.012828 3.373627 4.302748 1.093004 2.612095 8.293138 8.993536 6.260847 10.471705 3.848461 5.048548 3.695541 4.160971 3.604874 5.160839 4.663436 0.000000 6.288788 5.836556 2.111907 4.187016 2.705348 2.712628 3.088676 1.091545 3.356620 7.622629 8.577541 5.370672 9.990345 2.255553 3.742370 3.087799 3.711540 2.520955 3.753223 4.208983 1.763578 0.000000 7.015121 6.750207 2.142513 5.199432 3.426059 2.721389 4.324509 1.105942 2.729350 8.288205 9.120173 6.255869 10.502066 3.082444 4.264983 2.520195 3.686651 4.003515 5.117485 5.076621 1.779655 1.778502 0.000000 6.335377 6.799633 2.144650 5.194366 4.188005 2.716942 5.010887 2.713937 1.105826 7.512221 7.979003 6.050168 9.326726 4.503334 4.800989 2.553910 2.938004 4.904007 6.039755 4.724338 3.014501 3.736751 2.575950 0.000000 4.917437 5.855977 2.102783 4.128980 4.032051 2.637577 4.424545 3.353224 1.093378 6.108296 6.408512 4.907835 7.803097 4.706375 4.602673 3.060882 2.297590 4.385884 5.506211 3.444079 3.609856 4.190959 3.735040 1.779371 0.000000 6.215971 6.975835 2.102757 4.962547 4.608829 3.357831 4.910196 2.637496 1.093340 7.538157 7.889430 6.030635 9.348056 4.958483 5.448484 3.715202 3.550146 4.488400 5.976276 4.272462 2.372009 3.618004 3.075932 1.778938 1.770320 0.000000 2.081212 2.646680 6.458990 3.909236 5.275480 5.509899 4.999532 7.717203 6.907202 1.093268 2.170483 2.656491 2.786299 6.286127 4.707055 6.105800 4.662685 5.902280 5.142460 4.229439 8.458584 7.701610 8.221716 7.436685 6.188453 7.718822 0.000000 2.080825 2.680408 7.020513 3.891022 5.807966 6.285659 5.065078 8.194647 7.628724 1.093432 2.170512 2.666264 2.787064 6.758745 5.414830 7.076404 5.572914 5.834904 5.005527 4.260073 8.830880 8.029049 8.874487 8.340577 6.971519 8.291966 1.774892 0.000000 2.610536 4.558416 6.686454 4.681403 6.432583 6.155065 6.056407 8.109878 6.683710 2.140138 1.095100 3.894965 2.166756 7.525006 6.190894 6.829107 5.132819 6.671035 6.524742 4.434854 8.613678 8.351852 8.698591 7.303637 5.722665 7.285205 2.500598 3.062841 0.000000 2.610984 4.578323 7.227783 4.667200 6.873882 6.854545 6.111094 8.563457 7.423202 2.140338 1.095039 3.902246 2.166842 7.922189 6.741707 7.704308 5.967330 6.612854 6.418820 4.464937 8.978191 8.653678 9.314897 8.217226 6.557228 7.887060 3.062902 2.500338 1.762837 0.000000 4.105937 5.178528 8.661641 6.269177 7.808163 7.829596 7.505474 10.022680 8.824983 2.783488 2.181108 5.095912 1.094839 8.846486 7.258564 8.370748 6.854645 8.322011 7.680947 6.361730 10.675289 10.127155 10.523651 9.328734 7.923576 9.555932 2.607019 3.153329 2.527233 3.083421 0.000000 4.562628 6.148820 9.153378 6.786503 8.668434 8.570269 8.169127 10.554954 9.187616 3.468250 2.173627 5.789072 1.093314 9.740322 8.303522 9.229103 7.568646 8.823382 8.429332 6.670954 11.058058 10.718199 11.164602 9.804314 8.218028 9.756979 3.788038 3.788337 2.507896 2.507472 1.767532 0.000000 4.105811 5.195305 9.087338 6.258098 8.176328 8.392253 7.549310 10.394171 9.399425 2.782995 2.180982 5.100911 1.094822 9.187370 7.734762 9.101040 7.501918 8.274843 7.590190 6.382551 10.972399 10.378012 11.040073 10.062561 8.548033 10.024017 3.151442 2.607262 3.083296 2.527695 1.769321 1.767464 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,.0453,-.4469;-1.2842,-1.9629,.4395;3.0938,.8518,-.1615;.1681,-.7375,-.8377;2.0301,-1.2394,.7601;2.3567,.2441,.9529;1.3511,-1.5551,-.5774;4.4202,.2634,-.3314;3.1946,2.2973,.0236;-3.2138,-.1024,.1174;-4.0025,1.1424,-.2421;-1.011,-.9666,-.2219;-5.4267,1.0781,.3142;2.9321,-1.8546,.8382;1.3738,-1.545,1.5811;2.9086,.3668,1.9039;1.4196,.7983,1.063;2.0403,-1.3818,-1.4044;1.0559,-2.6055,-.6067;.3075,.1818,-1.2332;4.9353,.7524,-1.1621;4.3459,-.7997,-.5675;5.0484,.3708,.5724;3.7589,2.5712,.9344;2.1955,2.7349,.1005;3.6987,2.7499,-.8346;-3.1278,-.223,1.2006;-3.676,-1.0027,-.2967;-3.4821,2.0205,.1546;-4.0277,1.2459,-1.332;-5.4236,.9949,1.4058;-5.9875,1.9786,.0499;-5.971,.2165,-.0858; 1.4613209 0.2904638 0.2579106 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= 406 RedAO= T EigKep= 1.76D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.200351603141 -615.200351603 1 6.124693754638e+02 -3.122973257364e+03 1.050831778447e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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= 33. Will process 34 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10248 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3450217589. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 82621 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 9.18D+01 2.86D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 8.68D+00 6.89D-01. 99 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 8.38D-02 3.73D-02. 99 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 2.17D-04 1.38D-03. 99 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 3.66D-07 4.94D-05. 68 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 5.00D-10 1.67D-06. 13 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 5.16D-13 8.03D-08. 3 vectors produced by pass 7 Test12= 1.84D-14 1.00D-09 XBig12= 5.22D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 579 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 194.248 -1.966 173.058 -5.712 -5.740 160.210 185.748 0.108 179.268 -6.582 -8.985 172.026 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10659.500S 2022-12-16T16:52:10.000 -19.16218 -19.10146 -14.33521 -14.30384 -10.32122 -10.21967 -10.19858 -10.18445 -10.17817 -10.17762 -10.16560 -10.16093 -10.15590 -1.10841 -1.01683 -0.93193 -0.91653 -0.79327 -0.76950 -0.70987 -0.69961 -0.67816 -0.63001 -0.59597 -0.58284 -0.56143 -0.55244 -0.49991 -0.48767 -0.47703 -0.47358 -0.45327 -0.45228 -0.44229 -0.43119 -0.42168 -0.40645 -0.39317 -0.38487 -0.37950 -0.37084 -0.36578 -0.36196 -0.36024 -0.33965 -0.33731 -0.33525 -0.33107 -0.30617 -0.29201 -0.26161 -0.21957 0.00418 0.01642 0.02005 0.02426 0.02524 0.03323 0.03826 0.04299 0.04709 0.04798 0.05835 0.06015 0.06499 0.06598 0.07155 0.07797 0.08321 0.08376 0.09166 0.09569 0.09616 0.10506 0.10699 0.11132 0.11542 0.12557 0.12708 0.13409 0.13582 0.13718 0.14138 0.14816 0.15028 0.15973 0.17025 0.17222 0.17764 0.18600 0.18873 0.19282 0.19917 0.20239 0.20776 0.20982 0.21080 0.21433 0.21656 0.22174 0.22689 0.23331 0.23584 0.23883 0.24406 0.24952 0.25020 0.25647 0.25667 0.25932 0.26220 0.26429 0.26811 0.27201 0.27409 0.27882 0.28455 0.29192 0.29417 0.29737 0.30770 0.31290 0.31402 0.31913 0.33331 0.33628 0.34067 0.35351 0.35918 0.37304 0.37541 0.39068 0.40243 0.40894 0.41311 0.42061 0.43377 0.43616 0.43953 0.45455 0.46934 0.49010 0.50155 0.50576 0.50850 0.52118 0.53808 0.53990 0.55043 0.55976 0.56982 0.57314 0.58584 0.59157 0.59575 0.61140 0.62160 0.63340 0.63826 0.64477 0.64819 0.65245 0.66182 0.67106 0.67587 0.68548 0.68872 0.69026 0.69579 0.71262 0.71864 0.72422 0.72591 0.72899 0.73704 0.73737 0.74255 0.75300 0.76200 0.76491 0.77178 0.78793 0.80054 0.81146 0.82340 0.86028 0.87858 0.89821 0.91427 0.92628 0.94349 0.95540 0.97310 0.98873 0.99276 1.00468 1.02777 1.03519 1.06149 1.09577 1.10130 1.10627 1.11687 1.14242 1.16791 1.18239 1.19264 1.20583 1.21477 1.23459 1.25199 1.26018 1.26236 1.28422 1.31063 1.31830 1.35898 1.37290 1.38589 1.41369 1.43075 1.44807 1.46614 1.46842 1.48186 1.48962 1.49600 1.50338 1.53454 1.54014 1.54950 1.55246 1.55533 1.56625 1.57670 1.58892 1.59589 1.60017 1.60958 1.61656 1.61878 1.62213 1.62785 1.64446 1.67083 1.67098 1.68138 1.69283 1.70363 1.70444 1.71715 1.72364 1.73541 1.73616 1.75256 1.75372 1.76500 1.77250 1.79334 1.80968 1.81552 1.83090 1.84375 1.85383 1.86410 1.88156 1.89107 1.91751 1.92482 1.94616 1.96049 1.97911 1.99840 2.01941 2.05202 2.06960 2.07613 2.07688 2.11400 2.12899 2.13195 2.14370 2.15176 2.16698 2.17542 2.18602 2.20107 2.24180 2.26197 2.28947 2.30594 2.31282 2.32830 2.33988 2.35716 2.38026 2.42147 2.42603 2.43924 2.46198 2.46271 2.46881 2.48597 2.50799 2.51314 2.52220 2.53024 2.53812 2.54192 2.54807 2.55555 2.57388 2.58414 2.58814 2.61842 2.62769 2.63215 2.64338 2.64693 2.65218 2.66024 2.66986 2.69420 2.69829 2.70989 2.71965 2.72587 2.73328 2.75937 2.76972 2.77999 2.78677 2.79903 2.81369 2.84191 2.87386 2.88516 2.90164 2.90684 2.92260 2.94207 2.96000 2.96469 2.99789 3.02380 3.07037 3.07195 3.08168 3.09596 3.10855 3.13379 3.19582 3.22259 3.34271 3.36084 3.37549 3.38660 3.41261 3.54521 3.56700 3.62131 3.67498 3.71452 3.77114 3.77952 3.78391 3.79559 3.81481 3.82005 3.83547 3.83665 3.84129 3.84526 3.87197 3.89175 3.98415 4.07084 4.10712 4.12274 4.17746 4.24194 4.31296 4.34660 4.83146 4.87195 4.88390 4.93295 5.01078 5.08289 5.23402 5.40225 5.70360 5.87127 23.83964 23.85858 23.86350 23.89489 23.90922 23.93192 23.95398 23.96292 23.97526 35.53328 35.61724 49.91840 50.02292 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183229 -0.473309 -0.058227 -0.307304 -0.220445 -0.397982 -0.257694 -0.386351 -0.319516 -0.219752 -0.113964 0.254935 -0.574932 0.162756 0.169959 0.141194 0.170230 0.169081 0.178997 0.319774 0.147181 0.149799 0.127920 0.127193 0.144965 0.145518 0.175451 0.177304 0.151270 0.151319 0.146781 0.153813 0.147266 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O N N C C C C C C C C C -0.183229 -0.473309 -0.058227 0.012471 0.112270 -0.086558 0.090383 0.038549 0.098159 0.133003 0.188624 0.254935 -0.127072 -0.00000 7.14011480e-01 1.22964445e+00 -2.05411867e-01 1.94247809e+02 -1.96590435e+00 1.73057759e+02 -5.71242441e+00 -5.74042436e+00 1.60210466e+02 -10.3707 -2.2543 -0.0007 -0.0004 0.0007 4.7698 20.3988 34.6817 36.1823 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.1034 34.2814 36.1191 67.1074 77.4577 88.0815 95.1118 154.3394 160.3632 225.9511 242.7950 258.2995 280.3117 290.5041 318.8344 341.3314 368.1117 405.3362 428.5815 451.2459 511.6965 536.9389 599.3477 714.5326 765.3999 776.5663 788.1755 827.4493 885.4748 911.1684 919.9910 947.3351 970.2504 1002.2103 1047.5260 1050.3299 1059.2870 1089.1645 1093.2913 1121.2835 1146.2253 1149.0419 1176.7829 1179.3770 1198.2847 1241.6125 1273.1330 1274.3383 1290.6982 1295.0617 1321.5472 1331.4129 1338.4483 1383.9907 1395.6672 1411.1985 1418.4463 1424.5241 1443.5077 1469.8360 1473.0002 1476.2166 1477.9109 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -615.2003516 1.529E-9 4.729E-6 0.2941918 0.3100792 -614.8902724 -614.8893282 -614.9517902 8.7832736,-7.2563068,-1.5269668,3.9754815,1.8490926,0.9302129 C01 [X(C9H20N2O2)] 0.6857251 -1.2545384 -0.1412311 -2.0540164 -0.5632139 -0.4302989 -0.7783485 -1.1013157 -0.1202046 -0.4676367 -0.0702545 -0.5197206 -0.9883051 0.1460994 -0.1512795 0.2645503 -1.697747 0.2883603 -0.2098238 0.2967426 -0.6497683 -0.8677607 0.0571149 0.0953787 0.0738279 -0.8322229 -0.0128366 0.0917072 0.0278043 -0.8816734 -1.6374953 0.1181384 -0.2168745 0.1724653 -0.6054197 0.1399309 -0.556017 0.1999752 -0.8418094 0.0531675 0.0300737 0.020555 -0.014553 0.0305177 -0.0045788 0.0357459 0.019204 0.0140731 0.4655133 -0.1991562 -0.0231403 -0.1779289 0.4242605 -0.2361464 -0.0342912 -0.2367887 0.5633582 0.7684702 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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 propamocarb CONF356 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 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 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 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 419 A 406 A 406 628 419 52 52 844.4999428175 33 33 33 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 -0.0285486549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.275784 0.000000 5.051428 5.239327 0.000000 2.231471 2.289556 3.397497 0.000000 4.293344 3.407475 2.520688 2.504415 0.000000 4.470814 4.288411 1.467866 2.993342 1.531188 0.000000 3.612225 2.853948 3.000530 1.461344 1.532894 2.567159 0.000000 6.309670 6.171761 1.460947 4.397547 3.026918 2.430620 3.575878 0.000000 5.575963 6.195298 1.460833 4.371708 3.795629 2.404473 4.312872 2.401075 0.000000 1.451484 2.699681 6.385455 3.571095 5.404091 5.643455 4.840515 7.655895 6.843583 0.000000 2.393908 4.182897 7.102729 4.613342 6.562775 6.532600 6.004121 8.468916 7.294001 1.516897 0.000000 1.355676 1.226670 4.489961 1.349824 3.207379 3.766641 2.460093 5.569812 5.329205 2.390408 3.660234 0.000000 3.767170 5.140333 8.536739 5.993723 7.821313 7.853937 7.325695 9.901562 8.711864 2.515785 1.530303 4.895505 0.000000 5.335009 4.236506 2.889615 3.419978 1.094599 2.179129 2.143210 2.840427 4.239184 6.431296 7.631382 4.178588 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6.215971 6.975835 2.102757 4.962547 4.608829 3.357831 4.910196 2.637496 1.093340 7.538157 7.889430 6.030635 9.348056 4.958483 5.448484 3.715202 3.550146 4.488400 5.976276 4.272462 2.372009 3.618004 3.075932 1.778938 1.770320 0.000000 2.081212 2.646680 6.458990 3.909236 5.275480 5.509899 4.999532 7.717203 6.907202 1.093268 2.170483 2.656491 2.786299 6.286127 4.707055 6.105800 4.662685 5.902280 5.142460 4.229439 8.458584 7.701610 8.221716 7.436685 6.188453 7.718822 0.000000 2.080825 2.680408 7.020513 3.891022 5.807966 6.285659 5.065078 8.194647 7.628724 1.093432 2.170512 2.666264 2.787064 6.758745 5.414830 7.076404 5.572914 5.834904 5.005527 4.260073 8.830880 8.029049 8.874487 8.340577 6.971519 8.291966 1.774892 0.000000 2.610536 4.558416 6.686454 4.681403 6.432583 6.155065 6.056407 8.109878 6.683710 2.140138 1.095100 3.894965 2.166756 7.525006 6.190894 6.829107 5.132819 6.671035 6.524742 4.434854 8.613678 8.351852 8.698591 7.303637 5.722665 7.285205 2.500598 3.062841 0.000000 2.610984 4.578323 7.227783 4.667200 6.873882 6.854545 6.111094 8.563457 7.423202 2.140338 1.095039 3.902246 2.166842 7.922189 6.741707 7.704308 5.967330 6.612854 6.418820 4.464937 8.978191 8.653678 9.314897 8.217226 6.557228 7.887060 3.062902 2.500338 1.762837 0.000000 4.105937 5.178528 8.661641 6.269177 7.808163 7.829596 7.505474 10.022680 8.824983 2.783488 2.181108 5.095912 1.094839 8.846486 7.258564 8.370748 6.854645 8.322011 7.680947 6.361730 10.675289 10.127155 10.523651 9.328734 7.923576 9.555932 2.607019 3.153329 2.527233 3.083421 0.000000 4.562628 6.148820 9.153378 6.786503 8.668434 8.570269 8.169127 10.554954 9.187616 3.468250 2.173627 5.789072 1.093314 9.740322 8.303522 9.229103 7.568646 8.823382 8.429332 6.670954 11.058058 10.718199 11.164602 9.804314 8.218028 9.756979 3.788038 3.788337 2.507896 2.507472 1.767532 0.000000 4.105811 5.195305 9.087338 6.258098 8.176328 8.392253 7.549310 10.394171 9.399425 2.782995 2.180982 5.100911 1.094822 9.187370 7.734762 9.101040 7.501918 8.274843 7.590190 6.382551 10.972399 10.378012 11.040073 10.062561 8.548033 10.024017 3.151442 2.607262 3.083296 2.527695 1.769321 1.767464 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,.0453,-.4469;-1.2842,-1.9629,.4395;3.0938,.8518,-.1615;.1681,-.7375,-.8377;2.0301,-1.2394,.7601;2.3567,.2441,.9529;1.3511,-1.5551,-.5774;4.4202,.2634,-.3314;3.1946,2.2973,.0236;-3.2138,-.1024,.1174;-4.0025,1.1424,-.2421;-1.011,-.9666,-.2219;-5.4267,1.0781,.3142;2.9321,-1.8546,.8382;1.3738,-1.545,1.5811;2.9086,.3668,1.9039;1.4196,.7983,1.063;2.0403,-1.3818,-1.4044;1.0559,-2.6055,-.6067;.3075,.1818,-1.2332;4.9353,.7524,-1.1621;4.3459,-.7997,-.5675;5.0484,.3708,.5724;3.7589,2.5712,.9344;2.1955,2.7349,.1005;3.6987,2.7499,-.8346;-3.1278,-.223,1.2006;-3.676,-1.0027,-.2967;-3.4821,2.0205,.1546;-4.0277,1.2459,-1.332;-5.4236,.9949,1.4058;-5.9875,1.9786,.0499;-5.971,.2165,-.0858; 1.4613209 0.2904638 0.2579106 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= 406 RedAO= T EigKep= 1.76D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.200351603143 -615.200351603 1 6.124693771524e+02 -3.122973260406e+03 1.050831779800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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. PT142.700S 2022-12-16T16:52:29.000 -19.16218 -19.10146 -14.33521 -14.30384 -10.32122 -10.21967 -10.19858 -10.18445 -10.17817 -10.17762 -10.16560 -10.16093 -10.15590 -1.10841 -1.01683 -0.93193 -0.91653 -0.79327 -0.76950 -0.70987 -0.69961 -0.67816 -0.63001 -0.59597 -0.58284 -0.56143 -0.55244 -0.49991 -0.48767 -0.47703 -0.47358 -0.45327 -0.45228 -0.44229 -0.43119 -0.42168 -0.40645 -0.39317 -0.38487 -0.37950 -0.37084 -0.36578 -0.36196 -0.36024 -0.33965 -0.33731 -0.33525 -0.33107 -0.30617 -0.29201 -0.26161 -0.21957 0.00418 0.01642 0.02005 0.02426 0.02524 0.03323 0.03826 0.04299 0.04709 0.04798 0.05835 0.06015 0.06499 0.06598 0.07155 0.07797 0.08321 0.08376 0.09166 0.09569 0.09616 0.10506 0.10699 0.11132 0.11542 0.12557 0.12708 0.13409 0.13582 0.13718 0.14138 0.14816 0.15028 0.15973 0.17025 0.17222 0.17764 0.18600 0.18873 0.19282 0.19917 0.20239 0.20776 0.20982 0.21080 0.21433 0.21656 0.22174 0.22689 0.23331 0.23584 0.23883 0.24406 0.24952 0.25020 0.25647 0.25667 0.25932 0.26220 0.26429 0.26811 0.27201 0.27409 0.27882 0.28455 0.29192 0.29417 0.29737 0.30770 0.31290 0.31402 0.31913 0.33331 0.33628 0.34067 0.35351 0.35918 0.37304 0.37541 0.39068 0.40243 0.40894 0.41311 0.42061 0.43377 0.43616 0.43953 0.45455 0.46934 0.49010 0.50155 0.50576 0.50850 0.52118 0.53808 0.53990 0.55043 0.55976 0.56982 0.57314 0.58584 0.59157 0.59575 0.61140 0.62160 0.63340 0.63826 0.64477 0.64819 0.65245 0.66182 0.67106 0.67587 0.68548 0.68872 0.69026 0.69579 0.71262 0.71864 0.72422 0.72591 0.72899 0.73704 0.73737 0.74255 0.75300 0.76200 0.76491 0.77178 0.78793 0.80054 0.81146 0.82340 0.86028 0.87858 0.89821 0.91427 0.92628 0.94349 0.95540 0.97310 0.98873 0.99276 1.00468 1.02777 1.03519 1.06149 1.09577 1.10130 1.10627 1.11687 1.14242 1.16791 1.18239 1.19264 1.20583 1.21477 1.23459 1.25199 1.26018 1.26236 1.28422 1.31063 1.31830 1.35898 1.37290 1.38589 1.41369 1.43075 1.44807 1.46614 1.46842 1.48186 1.48962 1.49600 1.50338 1.53454 1.54014 1.54950 1.55246 1.55533 1.56625 1.57670 1.58892 1.59589 1.60017 1.60958 1.61656 1.61878 1.62213 1.62785 1.64446 1.67083 1.67098 1.68138 1.69283 1.70363 1.70444 1.71715 1.72364 1.73541 1.73616 1.75256 1.75372 1.76500 1.77250 1.79334 1.80968 1.81552 1.83090 1.84375 1.85383 1.86410 1.88156 1.89107 1.91751 1.92482 1.94616 1.96049 1.97911 1.99840 2.01941 2.05202 2.06960 2.07613 2.07688 2.11400 2.12899 2.13195 2.14370 2.15176 2.16698 2.17542 2.18602 2.20107 2.24180 2.26197 2.28947 2.30594 2.31282 2.32830 2.33988 2.35716 2.38026 2.42147 2.42603 2.43924 2.46198 2.46271 2.46881 2.48597 2.50799 2.51314 2.52220 2.53024 2.53812 2.54192 2.54807 2.55555 2.57388 2.58414 2.58814 2.61842 2.62769 2.63215 2.64338 2.64693 2.65218 2.66024 2.66986 2.69420 2.69829 2.70989 2.71965 2.72587 2.73328 2.75937 2.76972 2.77999 2.78677 2.79903 2.81369 2.84191 2.87386 2.88516 2.90164 2.90684 2.92260 2.94207 2.96000 2.96469 2.99789 3.02380 3.07037 3.07195 3.08168 3.09596 3.10855 3.13379 3.19582 3.22259 3.34271 3.36084 3.37549 3.38660 3.41261 3.54521 3.56700 3.62131 3.67498 3.71452 3.77114 3.77952 3.78391 3.79559 3.81481 3.82005 3.83547 3.83665 3.84129 3.84526 3.87197 3.89175 3.98416 4.07084 4.10712 4.12274 4.17746 4.24194 4.31296 4.34660 4.83146 4.87195 4.88390 4.93295 5.01078 5.08289 5.23402 5.40225 5.70360 5.87127 23.83964 23.85858 23.86350 23.89489 23.90922 23.93192 23.95398 23.96292 23.97526 35.53328 35.61724 49.91840 50.02292 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183229 -0.473310 -0.058227 -0.307303 -0.220445 -0.397983 -0.257694 -0.386351 -0.319516 -0.219751 -0.113964 0.254936 -0.574932 0.162756 0.169959 0.141194 0.170230 0.169081 0.178997 0.319774 0.147181 0.149798 0.127920 0.127193 0.144965 0.145518 0.175451 0.177304 0.151270 0.151319 0.146781 0.153813 0.147265 -0.00000 1.8148 3.1254 -0.5221 3.6517 -68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044 11.6956 -8.1796 -3.5160 -6.2751 0.1552 2.9044 -21.3584 16.3256 -2.7007 15.7029 6.8896 -7.0966 -2.2438 0.5384 -9.6575 -5.2786 -4645.8036 -920.7414 -289.9407 -10.2509 -14.6504 -29.3655 9.3602 -9.7375 -5.5319 -943.2561 -857.0490 -201.7568 -0.2626 1.6051 0.7457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Wavefunction propamocarbCONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2003516 RMSD=2.366e-09 Dipole=0.685726,-1.2545386,-0.1412302 Quadrupole=8.7832749,-7.2563108,-1.5269641,3.9754821,1.8490957,0.9302139 PG=C01 [X(C9H20N2O2)] 0 -1.87865167 -0.1362221944 0.3201418159 0 -1.203697498 2.0275077064 0.1154399004 0 3.0974915682 -0.9635869457 0.0548277899 0 0.1582340936 0.4319422046 1.0327064981 0 2.1141519119 1.3383217632 -0.2420312738 0 2.4325605126 -0.0265617922 -0.8586717422 0 1.3642124136 1.2551021332 1.0922958436 0 4.4193423565 -0.4928519026 0.4616258843 0 3.1904835453 -2.2880750932 -0.5543663332 0 -3.1716193279 0.213684016 -0.2389691766 0 -3.9950351883 -1.0580702554 -0.3138221183 0 -0.9810330192 0.8704981536 0.4567167224 0 -5.3843598147 -0.7873084193 -0.8954506888 0 3.0267693814 1.9218022652 -0.0844634789 0 1.5094136472 1.8964905268 -0.9637101633 0 3.0360450847 0.1275821197 -1.7730471767 0 1.4963533437 -0.4941181349 -1.1785270652 0 2.0031055329 0.8202349459 1.861450623 0 1.0810209468 2.2557518318 1.4236448342 0 0.2634025731 -0.5675485762 1.137451774 0 4.8803010568 -1.2246857729 1.1299019819 0 4.3451135887 0.4510591431 1.0047581149 0 5.0964722242 -0.3406260747 -0.3994376728 0 3.8021311952 -2.2904987057 -1.4756328467 0 2.192010924 -2.6527035873 -0.8104392576 0 3.6393074684 -2.9930846866 0.1505529087 0 -3.0227068376 0.6531354177 -1.2288893026 0 -3.6452862266 0.959994306 0.4046571342 0 -3.4639870773 -1.7901611518 -0.9312961361 0 -4.0833619444 -1.4849931295 0.69069025 0 -5.3182818635 -0.3785484769 -1.9089705125 0 -5.9705271416 -1.7088694288 -0.9451282071 0 -5.9396773466 -0.0711649222 -0.2811252652 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8787,-.1362,.3201;-1.2037,2.0275,.1154;3.0975,-.9636,.0548;.1582,.4319,1.0327;2.1142,1.3383,-.242;2.4326,-.0266,-.8587;1.3642,1.2551,1.0923;4.4193,-.4929,.4616;3.1905,-2.2881,-.5544;-3.1716,.2137,-.239;-3.995,-1.0581,-.3138;-.981,.8705,.4567;-5.3844,-.7873,-.8955;3.0268,1.9218,-.0845;1.5094,1.8965,-.9637;3.036,.1276,-1.773;1.4964,-.4941,-1.1785;2.0031,.8202,1.8615;1.081,2.2558,1.4236;.2634,-.5675,1.1375;4.8803,-1.2247,1.1299;4.3451,.4511,1.0048;5.0965,-.3406,-.3994;3.8021,-2.2905,-1.4756;2.192,-2.6527,-.8104;3.6393,-2.9931,.1506;-3.0227,.6531,-1.2289;-3.6453,.96,.4047;-3.464,-1.7902,-.9313;-4.0834,-1.485,.6907;-5.3183,-.3785,-1.909;-5.9705,-1.7089,-.9451;-5.9397,-.0712,-.2811; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/octanol/CONF #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 propamocarb CONF356 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 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 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 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 419 A 406 A 406 628 419 52 52 844.4999428175 33 33 33 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 -0.0285486549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.275784 0.000000 5.051428 5.239327 0.000000 2.231471 2.289556 3.397497 0.000000 4.293344 3.407475 2.520688 2.504415 0.000000 4.470814 4.288411 1.467866 2.993342 1.531188 0.000000 3.612225 2.853948 3.000530 1.461344 1.532894 2.567159 0.000000 6.309670 6.171761 1.460947 4.397547 3.026918 2.430620 3.575878 0.000000 5.575963 6.195298 1.460833 4.371708 3.795629 2.404473 4.312872 2.401075 0.000000 1.451484 2.699681 6.385455 3.571095 5.404091 5.643455 4.840515 7.655895 6.843583 0.000000 2.393908 4.182897 7.102729 4.613342 6.562775 6.532600 6.004121 8.468916 7.294001 1.516897 0.000000 1.355676 1.226670 4.489961 1.349824 3.207379 3.766641 2.460093 5.569812 5.329205 2.390408 3.660234 0.000000 3.767170 5.140333 8.536739 5.993723 7.821313 7.853937 7.325695 9.901562 8.711864 2.515785 1.530303 4.895505 0.000000 5.335009 4.236506 2.889615 3.419978 1.094599 2.179129 2.143210 2.840427 4.239184 6.431296 7.631382 4.178588 8.873786 0.000000 4.154417 2.922790 3.426289 2.820686 1.094569 2.135735 2.158616 4.025944 4.528151 5.026844 6.280982 3.045094 7.398077 1.753877 0.000000 5.348390 5.015129 2.129684 4.030718 2.158654 1.106362 3.503786 2.700410 2.710062 6.394991 7.278132 4.654104 8.515305 2.463864 2.472785 0.000000 3.710089 3.914489 2.074900 2.745488 2.148612 1.094258 2.869472 3.351711 2.545179 4.813909 5.587585 3.267054 6.892772 3.061996 2.400276 1.763694 0.000000 4.284680 3.845731 2.764704 2.059403 2.169189 2.881070 1.090364 3.085759 4.111889 5.617601 6.651130 3.298619 8.047319 2.459252 3.063265 3.841394 3.350490 0.000000 3.962186 2.642619 4.037816 2.081021 2.164143 3.499226 1.091462 4.429977 5.385975 5.001927 6.306073 2.665698 7.512627 2.484321 2.451949 4.309300 3.808620 1.761426 0.000000 2.332903 3.151382 3.059572 1.010452 2.993424 2.997069 2.129760 4.211194 3.793450 3.782094 4.525605 2.019901 6.006514 3.914862 3.469714 4.079431 2.624751 2.340232 2.953207 0.000000 6.893759 6.972871 2.098182 5.005175 4.012828 3.373627 4.302748 1.093004 2.612095 8.293138 8.993536 6.260847 10.471705 3.848461 5.048548 3.695541 4.160971 3.604874 5.160839 4.663436 0.000000 6.288788 5.836556 2.111907 4.187016 2.705348 2.712628 3.088676 1.091545 3.356620 7.622629 8.577541 5.370672 9.990345 2.255553 3.742370 3.087799 3.711540 2.520955 3.753223 4.208983 1.763578 0.000000 7.015121 6.750207 2.142513 5.199432 3.426059 2.721389 4.324509 1.105942 2.729350 8.288205 9.120173 6.255869 10.502066 3.082444 4.264983 2.520195 3.686651 4.003515 5.117485 5.076621 1.779655 1.778502 0.000000 6.335377 6.799633 2.144650 5.194366 4.188005 2.716942 5.010887 2.713937 1.105826 7.512221 7.979003 6.050168 9.326726 4.503334 4.800989 2.553910 2.938004 4.904007 6.039755 4.724338 3.014501 3.736751 2.575950 0.000000 4.917437 5.855977 2.102783 4.128980 4.032051 2.637577 4.424545 3.353224 1.093378 6.108296 6.408512 4.907835 7.803097 4.706375 4.602673 3.060882 2.297590 4.385884 5.506211 3.444079 3.609856 4.190959 3.735040 1.779371 0.000000 6.215971 6.975835 2.102757 4.962547 4.608829 3.357831 4.910196 2.637496 1.093340 7.538157 7.889430 6.030635 9.348056 4.958483 5.448484 3.715202 3.550146 4.488400 5.976276 4.272462 2.372009 3.618004 3.075932 1.778938 1.770320 0.000000 2.081212 2.646680 6.458990 3.909236 5.275480 5.509899 4.999532 7.717203 6.907202 1.093268 2.170483 2.656491 2.786299 6.286127 4.707055 6.105800 4.662685 5.902280 5.142460 4.229439 8.458584 7.701610 8.221716 7.436685 6.188453 7.718822 0.000000 2.080825 2.680408 7.020513 3.891022 5.807966 6.285659 5.065078 8.194647 7.628724 1.093432 2.170512 2.666264 2.787064 6.758745 5.414830 7.076404 5.572914 5.834904 5.005527 4.260073 8.830880 8.029049 8.874487 8.340577 6.971519 8.291966 1.774892 0.000000 2.610536 4.558416 6.686454 4.681403 6.432583 6.155065 6.056407 8.109878 6.683710 2.140138 1.095100 3.894965 2.166756 7.525006 6.190894 6.829107 5.132819 6.671035 6.524742 4.434854 8.613678 8.351852 8.698591 7.303637 5.722665 7.285205 2.500598 3.062841 0.000000 2.610984 4.578323 7.227783 4.667200 6.873882 6.854545 6.111094 8.563457 7.423202 2.140338 1.095039 3.902246 2.166842 7.922189 6.741707 7.704308 5.967330 6.612854 6.418820 4.464937 8.978191 8.653678 9.314897 8.217226 6.557228 7.887060 3.062902 2.500338 1.762837 0.000000 4.105937 5.178528 8.661641 6.269177 7.808163 7.829596 7.505474 10.022680 8.824983 2.783488 2.181108 5.095912 1.094839 8.846486 7.258564 8.370748 6.854645 8.322011 7.680947 6.361730 10.675289 10.127155 10.523651 9.328734 7.923576 9.555932 2.607019 3.153329 2.527233 3.083421 0.000000 4.562628 6.148820 9.153378 6.786503 8.668434 8.570269 8.169127 10.554954 9.187616 3.468250 2.173627 5.789072 1.093314 9.740322 8.303522 9.229103 7.568646 8.823382 8.429332 6.670954 11.058058 10.718199 11.164602 9.804314 8.218028 9.756979 3.788038 3.788337 2.507896 2.507472 1.767532 0.000000 4.105811 5.195305 9.087338 6.258098 8.176328 8.392253 7.549310 10.394171 9.399425 2.782995 2.180982 5.100911 1.094822 9.187370 7.734762 9.101040 7.501918 8.274843 7.590190 6.382551 10.972399 10.378012 11.040073 10.062561 8.548033 10.024017 3.151442 2.607262 3.083296 2.527695 1.769321 1.767464 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,.0453,-.4469;-1.2842,-1.9629,.4395;3.0938,.8518,-.1615;.1681,-.7375,-.8377;2.0301,-1.2394,.7601;2.3567,.2441,.9529;1.3511,-1.5551,-.5774;4.4202,.2634,-.3314;3.1946,2.2973,.0236;-3.2138,-.1024,.1174;-4.0025,1.1424,-.2421;-1.011,-.9666,-.2219;-5.4267,1.0781,.3142;2.9321,-1.8546,.8382;1.3738,-1.545,1.5811;2.9086,.3668,1.9039;1.4196,.7983,1.063;2.0403,-1.3818,-1.4044;1.0559,-2.6055,-.6067;.3075,.1818,-1.2332;4.9353,.7524,-1.1621;4.3459,-.7997,-.5675;5.0484,.3708,.5724;3.7589,2.5712,.9344;2.1955,2.7349,.1005;3.6987,2.7499,-.8346;-3.1278,-.223,1.2006;-3.676,-1.0027,-.2967;-3.4821,2.0205,.1546;-4.0277,1.2459,-1.332;-5.4236,.9949,1.4058;-5.9875,1.9786,.0499;-5.971,.2165,-.0858; 1.4613209 0.2904638 0.2579106 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= 406 RedAO= T EigKep= 1.76D-05 NBF= 406 NBsUse= 406 1.00D-06 EigRej= -1.00D+00 NBFU= 406 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= 417 417 417 417 417 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.200351603142 -615.200351603 1 6.124693771524e+02 -3.122973260406e+03 1.050831779800e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324261300 LenY= 11324085298 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 5.3240 232.88 0.0081 0.000 52 53 0.67579 52 54 -0.14443 52 55 -0.11083 -615.004696442 2 Singlet-A 5.7889 214.17 0.0330 0.000 52 54 -0.28147 52 55 0.59988 52 56 -0.13819 52 57 0.14492 3 Singlet-A 5.8521 211.86 0.0079 0.000 52 53 -0.15462 52 54 -0.38442 52 55 -0.25149 52 56 0.11206 52 57 0.48836 4 Singlet-A 5.9086 209.84 0.0657 0.000 52 54 0.17959 52 55 0.19701 52 56 0.60246 52 57 0.13053 52 58 0.13342 52 60 0.12353 5 Singlet-A 6.1491 201.63 0.0178 0.000 52 54 0.43840 52 56 -0.16007 52 57 0.41870 52 58 -0.27530 52 62 0.12211 6 Singlet-A 6.2283 199.07 0.0291 0.000 52 54 0.15229 52 56 -0.21982 52 57 0.15659 52 58 0.59332 52 59 -0.19672 7 Singlet-A 6.3978 193.79 0.0056 0.000 51 53 0.65416 51 56 0.16613 52 59 -0.13479 8 Singlet-A 6.4314 192.78 0.0085 0.000 51 53 0.15705 52 55 -0.11291 52 56 -0.10887 52 58 0.11657 52 59 0.53492 52 60 0.10539 52 61 -0.30162 52 62 -0.18511 9 Singlet-A 6.5524 189.22 0.0129 0.000 52 58 0.15481 52 59 0.28008 52 60 -0.31962 52 61 0.35131 52 62 0.23781 52 63 0.23131 52 64 0.19773 10 Singlet-A 6.6037 187.75 0.0162 0.000 52 61 -0.40742 52 62 0.49843 52 65 -0.11598 52 66 -0.16648 PT4726.200S 2022-12-16T17:02:23.000 -19.16218 -19.10146 -14.33521 -14.30384 -10.32122 -10.21967 -10.19858 -10.18445 -10.17817 -10.17762 -10.16560 -10.16093 -10.15590 -1.10841 -1.01683 -0.93193 -0.91653 -0.79327 -0.76950 -0.70987 -0.69961 -0.67816 -0.63001 -0.59597 -0.58284 -0.56143 -0.55244 -0.49991 -0.48767 -0.47703 -0.47358 -0.45327 -0.45228 -0.44229 -0.43119 -0.42168 -0.40645 -0.39317 -0.38487 -0.37950 -0.37084 -0.36578 -0.36196 -0.36024 -0.33965 -0.33731 -0.33525 -0.33107 -0.30617 -0.29201 -0.26161 -0.21957 0.00418 0.01642 0.02005 0.02426 0.02524 0.03323 0.03826 0.04299 0.04709 0.04798 0.05835 0.06015 0.06499 0.06598 0.07155 0.07797 0.08321 0.08376 0.09166 0.09569 0.09616 0.10506 0.10699 0.11132 0.11542 0.12557 0.12708 0.13409 0.13582 0.13718 0.14138 0.14816 0.15028 0.15973 0.17025 0.17222 0.17764 0.18600 0.18873 0.19282 0.19917 0.20239 0.20776 0.20982 0.21080 0.21433 0.21656 0.22174 0.22689 0.23331 0.23584 0.23883 0.24406 0.24952 0.25020 0.25647 0.25667 0.25932 0.26220 0.26429 0.26811 0.27201 0.27409 0.27882 0.28455 0.29192 0.29417 0.29737 0.30770 0.31290 0.31402 0.31913 0.33331 0.33628 0.34067 0.35351 0.35918 0.37304 0.37541 0.39068 0.40243 0.40894 0.41311 0.42061 0.43377 0.43616 0.43953 0.45455 0.46934 0.49010 0.50155 0.50576 0.50850 0.52118 0.53808 0.53990 0.55043 0.55976 0.56982 0.57314 0.58584 0.59157 0.59575 0.61140 0.62160 0.63340 0.63826 0.64477 0.64819 0.65245 0.66182 0.67106 0.67587 0.68548 0.68872 0.69026 0.69579 0.71262 0.71864 0.72422 0.72591 0.72899 0.73704 0.73737 0.74255 0.75300 0.76200 0.76491 0.77178 0.78793 0.80054 0.81146 0.82340 0.86028 0.87858 0.89821 0.91427 0.92628 0.94349 0.95540 0.97310 0.98873 0.99276 1.00468 1.02777 1.03519 1.06149 1.09577 1.10130 1.10627 1.11687 1.14242 1.16791 1.18239 1.19264 1.20583 1.21477 1.23459 1.25199 1.26018 1.26236 1.28422 1.31063 1.31830 1.35898 1.37290 1.38589 1.41369 1.43075 1.44807 1.46614 1.46842 1.48186 1.48962 1.49600 1.50338 1.53454 1.54014 1.54950 1.55246 1.55533 1.56625 1.57670 1.58892 1.59589 1.60017 1.60958 1.61656 1.61878 1.62213 1.62785 1.64446 1.67083 1.67098 1.68138 1.69283 1.70363 1.70444 1.71715 1.72364 1.73541 1.73616 1.75256 1.75372 1.76500 1.77250 1.79334 1.80968 1.81552 1.83090 1.84375 1.85383 1.86410 1.88156 1.89107 1.91751 1.92482 1.94616 1.96049 1.97911 1.99840 2.01941 2.05202 2.06960 2.07613 2.07688 2.11400 2.12899 2.13195 2.14370 2.15176 2.16698 2.17542 2.18602 2.20107 2.24180 2.26197 2.28947 2.30594 2.31282 2.32830 2.33988 2.35716 2.38026 2.42147 2.42603 2.43924 2.46198 2.46271 2.46881 2.48597 2.50799 2.51314 2.52220 2.53024 2.53812 2.54192 2.54807 2.55555 2.57388 2.58414 2.58814 2.61842 2.62769 2.63215 2.64338 2.64693 2.65218 2.66024 2.66986 2.69420 2.69829 2.70989 2.71965 2.72587 2.73328 2.75937 2.76972 2.77999 2.78677 2.79903 2.81369 2.84191 2.87386 2.88516 2.90164 2.90684 2.92260 2.94207 2.96000 2.96469 2.99789 3.02380 3.07037 3.07195 3.08168 3.09596 3.10855 3.13379 3.19582 3.22259 3.34271 3.36084 3.37549 3.38660 3.41261 3.54521 3.56700 3.62131 3.67498 3.71452 3.77114 3.77952 3.78391 3.79559 3.81481 3.82005 3.83547 3.83665 3.84129 3.84526 3.87197 3.89175 3.98416 4.07084 4.10712 4.12274 4.17746 4.24194 4.31296 4.34660 4.83146 4.87195 4.88390 4.93295 5.01078 5.08289 5.23402 5.40225 5.70360 5.87127 23.83964 23.85858 23.86350 23.89489 23.90922 23.93192 23.95398 23.96292 23.97526 35.53328 35.61724 49.91840 50.02292 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.183229 -0.473310 -0.058227 -0.307303 -0.220445 -0.397983 -0.257694 -0.386351 -0.319516 -0.219751 -0.113964 0.254936 -0.574932 0.162756 0.169959 0.141194 0.170230 0.169081 0.178997 0.319774 0.147181 0.149798 0.127920 0.127193 0.144965 0.145518 0.175451 0.177304 0.151270 0.151319 0.146781 0.153813 0.147265 -0.00000 1.8148 3.1254 -0.5221 3.6517 -68.3674 -88.2426 -83.5790 -6.2751 0.1552 2.9044 11.6956 -8.1796 -3.5160 -6.2751 0.1552 2.9044 -21.3584 16.3256 -2.7007 15.7029 6.8896 -7.0966 -2.2438 0.5384 -9.6575 -5.2786 -4645.8036 -920.7414 -289.9407 -10.2509 -14.6504 -29.3655 9.3602 -9.7375 -5.5319 -943.2561 -857.0490 -201.7568 -0.2626 1.6051 0.7457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Electronic spectrum propamocarb CONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2003516 RMSD=2.367e-09 PG=C01 [X(C9H20N2O2)] 0 -1.87865167 -0.1362221944 0.3201418159 0 -1.203697498 2.0275077064 0.1154399004 0 3.0974915682 -0.9635869457 0.0548277899 0 0.1582340936 0.4319422046 1.0327064981 0 2.1141519119 1.3383217632 -0.2420312738 0 2.4325605126 -0.0265617922 -0.8586717422 0 1.3642124136 1.2551021332 1.0922958436 0 4.4193423565 -0.4928519026 0.4616258843 0 3.1904835453 -2.2880750932 -0.5543663332 0 -3.1716193279 0.213684016 -0.2389691766 0 -3.9950351883 -1.0580702554 -0.3138221183 0 -0.9810330192 0.8704981536 0.4567167224 0 -5.3843598147 -0.7873084193 -0.8954506888 0 3.0267693814 1.9218022652 -0.0844634789 0 1.5094136472 1.8964905268 -0.9637101633 0 3.0360450847 0.1275821197 -1.7730471767 0 1.4963533437 -0.4941181349 -1.1785270652 0 2.0031055329 0.8202349459 1.861450623 0 1.0810209468 2.2557518318 1.4236448342 0 0.2634025731 -0.5675485762 1.137451774 0 4.8803010568 -1.2246857729 1.1299019819 0 4.3451135887 0.4510591431 1.0047581149 0 5.0964722242 -0.3406260747 -0.3994376728 0 3.8021311952 -2.2904987057 -1.4756328467 0 2.192010924 -2.6527035873 -0.8104392576 0 3.6393074684 -2.9930846866 0.1505529087 0 -3.0227068376 0.6531354177 -1.2288893026 0 -3.6452862266 0.959994306 0.4046571342 0 -3.4639870773 -1.7901611518 -0.9312961361 0 -4.0833619444 -1.4849931295 0.69069025 0 -5.3182818635 -0.3785484769 -1.9089705125 0 -5.9705271416 -1.7088694288 -0.9451282071 0 -5.9396773466 -0.0711649222 -0.2811252652 Gaussian 16 16-Dec-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C9H20N2O2)] 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8787,-.1362,.3201;-1.2037,2.0275,.1154;3.0975,-.9636,.0548;.1582,.4319,1.0327;2.1142,1.3383,-.242;2.4326,-.0266,-.8587;1.3642,1.2551,1.0923;4.4193,-.4929,.4616;3.1905,-2.2881,-.5544;-3.1716,.2137,-.239;-3.995,-1.0581,-.3138;-.981,.8705,.4567;-5.3844,-.7873,-.8955;3.0268,1.9218,-.0845;1.5094,1.8965,-.9637;3.036,.1276,-1.773;1.4964,-.4941,-1.1785;2.0031,.8202,1.8615;1.081,2.2558,1.4236;.2634,-.5675,1.1375;4.8803,-1.2247,1.1299;4.3451,.4511,1.0048;5.0965,-.3406,-.3994;3.8021,-2.2905,-1.4756;2.192,-2.6527,-.8104;3.6393,-2.9931,.1506;-3.0227,.6531,-1.2289;-3.6453,.96,.4047;-3.464,-1.7902,-.9313;-4.0834,-1.485,.6907;-5.3183,-.3785,-1.909;-5.9705,-1.7089,-.9451;-5.9397,-.0712,-.2811; oldchk=/home/apulgar/almacen/pesticidas/F2-F4/propamocarb/gaussian/octanol/CONF #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 propamocarb CONF356 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 16 16 14 14 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 1 1 1 1 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 1 1 1 1 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 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 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 765 A 687 A 687 974 765 52 52 844.4999428175 33 33 33 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 -0.0285486549 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.275784 0.000000 5.051428 5.239327 0.000000 2.231471 2.289556 3.397497 0.000000 4.293344 3.407475 2.520688 2.504415 0.000000 4.470814 4.288411 1.467866 2.993342 1.531188 0.000000 3.612225 2.853948 3.000530 1.461344 1.532894 2.567159 0.000000 6.309670 6.171761 1.460947 4.397547 3.026918 2.430620 3.575878 0.000000 5.575963 6.195298 1.460833 4.371708 3.795629 2.404473 4.312872 2.401075 0.000000 1.451484 2.699681 6.385455 3.571095 5.404091 5.643455 4.840515 7.655895 6.843583 0.000000 2.393908 4.182897 7.102729 4.613342 6.562775 6.532600 6.004121 8.468916 7.294001 1.516897 0.000000 1.355676 1.226670 4.489961 1.349824 3.207379 3.766641 2.460093 5.569812 5.329205 2.390408 3.660234 0.000000 3.767170 5.140333 8.536739 5.993723 7.821313 7.853937 7.325695 9.901562 8.711864 2.515785 1.530303 4.895505 0.000000 5.335009 4.236506 2.889615 3.419978 1.094599 2.179129 2.143210 2.840427 4.239184 6.431296 7.631382 4.178588 8.873786 0.000000 4.154417 2.922790 3.426289 2.820686 1.094569 2.135735 2.158616 4.025944 4.528151 5.026844 6.280982 3.045094 7.398077 1.753877 0.000000 5.348390 5.015129 2.129684 4.030718 2.158654 1.106362 3.503786 2.700410 2.710062 6.394991 7.278132 4.654104 8.515305 2.463864 2.472785 0.000000 3.710089 3.914489 2.074900 2.745488 2.148612 1.094258 2.869472 3.351711 2.545179 4.813909 5.587585 3.267054 6.892772 3.061996 2.400276 1.763694 0.000000 4.284680 3.845731 2.764704 2.059403 2.169189 2.881070 1.090364 3.085759 4.111889 5.617601 6.651130 3.298619 8.047319 2.459252 3.063265 3.841394 3.350490 0.000000 3.962186 2.642619 4.037816 2.081021 2.164143 3.499226 1.091462 4.429977 5.385975 5.001927 6.306073 2.665698 7.512627 2.484321 2.451949 4.309300 3.808620 1.761426 0.000000 2.332903 3.151382 3.059572 1.010452 2.993424 2.997069 2.129760 4.211194 3.793450 3.782094 4.525605 2.019901 6.006514 3.914862 3.469714 4.079431 2.624751 2.340232 2.953207 0.000000 6.893759 6.972871 2.098182 5.005175 4.012828 3.373627 4.302748 1.093004 2.612095 8.293138 8.993536 6.260847 10.471705 3.848461 5.048548 3.695541 4.160971 3.604874 5.160839 4.663436 0.000000 6.288788 5.836556 2.111907 4.187016 2.705348 2.712628 3.088676 1.091545 3.356620 7.622629 8.577541 5.370672 9.990345 2.255553 3.742370 3.087799 3.711540 2.520955 3.753223 4.208983 1.763578 0.000000 7.015121 6.750207 2.142513 5.199432 3.426059 2.721389 4.324509 1.105942 2.729350 8.288205 9.120173 6.255869 10.502066 3.082444 4.264983 2.520195 3.686651 4.003515 5.117485 5.076621 1.779655 1.778502 0.000000 6.335377 6.799633 2.144650 5.194366 4.188005 2.716942 5.010887 2.713937 1.105826 7.512221 7.979003 6.050168 9.326726 4.503334 4.800989 2.553910 2.938004 4.904007 6.039755 4.724338 3.014501 3.736751 2.575950 0.000000 4.917437 5.855977 2.102783 4.128980 4.032051 2.637577 4.424545 3.353224 1.093378 6.108296 6.408512 4.907835 7.803097 4.706375 4.602673 3.060882 2.297590 4.385884 5.506211 3.444079 3.609856 4.190959 3.735040 1.779371 0.000000 6.215971 6.975835 2.102757 4.962547 4.608829 3.357831 4.910196 2.637496 1.093340 7.538157 7.889430 6.030635 9.348056 4.958483 5.448484 3.715202 3.550146 4.488400 5.976276 4.272462 2.372009 3.618004 3.075932 1.778938 1.770320 0.000000 2.081212 2.646680 6.458990 3.909236 5.275480 5.509899 4.999532 7.717203 6.907202 1.093268 2.170483 2.656491 2.786299 6.286127 4.707055 6.105800 4.662685 5.902280 5.142460 4.229439 8.458584 7.701610 8.221716 7.436685 6.188453 7.718822 0.000000 2.080825 2.680408 7.020513 3.891022 5.807966 6.285659 5.065078 8.194647 7.628724 1.093432 2.170512 2.666264 2.787064 6.758745 5.414830 7.076404 5.572914 5.834904 5.005527 4.260073 8.830880 8.029049 8.874487 8.340577 6.971519 8.291966 1.774892 0.000000 2.610536 4.558416 6.686454 4.681403 6.432583 6.155065 6.056407 8.109878 6.683710 2.140138 1.095100 3.894965 2.166756 7.525006 6.190894 6.829107 5.132819 6.671035 6.524742 4.434854 8.613678 8.351852 8.698591 7.303637 5.722665 7.285205 2.500598 3.062841 0.000000 2.610984 4.578323 7.227783 4.667200 6.873882 6.854545 6.111094 8.563457 7.423202 2.140338 1.095039 3.902246 2.166842 7.922189 6.741707 7.704308 5.967330 6.612854 6.418820 4.464937 8.978191 8.653678 9.314897 8.217226 6.557228 7.887060 3.062902 2.500338 1.762837 0.000000 4.105937 5.178528 8.661641 6.269177 7.808163 7.829596 7.505474 10.022680 8.824983 2.783488 2.181108 5.095912 1.094839 8.846486 7.258564 8.370748 6.854645 8.322011 7.680947 6.361730 10.675289 10.127155 10.523651 9.328734 7.923576 9.555932 2.607019 3.153329 2.527233 3.083421 0.000000 4.562628 6.148820 9.153378 6.786503 8.668434 8.570269 8.169127 10.554954 9.187616 3.468250 2.173627 5.789072 1.093314 9.740322 8.303522 9.229103 7.568646 8.823382 8.429332 6.670954 11.058058 10.718199 11.164602 9.804314 8.218028 9.756979 3.788038 3.788337 2.507896 2.507472 1.767532 0.000000 4.105811 5.195305 9.087338 6.258098 8.176328 8.392253 7.549310 10.394171 9.399425 2.782995 2.180982 5.100911 1.094822 9.187370 7.734762 9.101040 7.501918 8.274843 7.590190 6.382551 10.972399 10.378012 11.040073 10.062561 8.548033 10.024017 3.151442 2.607262 3.083296 2.527695 1.769321 1.767464 0.000000 C9H20N2O2 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 0 168.10849999999994 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;3;4;1;2;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33/rA:33nO0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8846,.0453,-.4469;-1.2842,-1.9629,.4395;3.0938,.8518,-.1615;.1681,-.7375,-.8377;2.0301,-1.2394,.7601;2.3567,.2441,.9529;1.3511,-1.5551,-.5774;4.4202,.2634,-.3314;3.1946,2.2973,.0236;-3.2138,-.1024,.1174;-4.0025,1.1424,-.2421;-1.011,-.9666,-.2219;-5.4267,1.0781,.3142;2.9321,-1.8546,.8382;1.3738,-1.545,1.5811;2.9086,.3668,1.9039;1.4196,.7983,1.063;2.0403,-1.3818,-1.4044;1.0559,-2.6055,-.6067;.3075,.1818,-1.2332;4.9353,.7524,-1.1621;4.3459,-.7997,-.5675;5.0484,.3708,.5724;3.7589,2.5712,.9344;2.1955,2.7349,.1005;3.6987,2.7499,-.8346;-3.1278,-.223,1.2006;-3.676,-1.0027,-.2967;-3.4821,2.0205,.1546;-4.0277,1.2459,-1.332;-5.4236,.9949,1.4058;-5.9875,1.9786,.0499;-5.971,.2165,-.0858; 1.4613209 0.2904638 0.2579106 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= 687 RedAO= T EigKep= 1.11D-05 NBF= 687 NBsUse= 687 1.00D-06 EigRej= -1.00D+00 NBFU= 687 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= 750 750 750 750 750 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -615.205507879611 -615.239882111314 -0.034374231703 -615.239894623328 -0.000012512014 -615.240036256552 -0.000141633224 -615.240042162733 -0.000005906182 -615.240044258385 -0.000002095652 -615.240044354983 -0.000000096597 -615.240044368844 -0.000000013862 -615.240044369073 -0.000000000229 -615.240044369153 -0.000000000081 -615.240044369 10 6.123300022245e+02 -3.123016379028e+03 1.050974580584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323436788 LenY= 11322850798 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. PT3446.700S 2022-12-16T17:09:35.000 -19.16166 -19.09975 -14.33390 -14.30389 -10.31757 -10.21776 -10.19705 -10.18317 -10.17677 -10.17618 -10.16442 -10.15962 -10.15474 -1.10456 -1.01316 -0.92982 -0.91502 -0.79195 -0.76843 -0.70836 -0.69869 -0.67696 -0.62895 -0.59504 -0.58170 -0.56020 -0.55082 -0.49901 -0.48653 -0.47594 -0.47301 -0.45226 -0.45170 -0.44130 -0.43033 -0.42110 -0.40561 -0.39241 -0.38447 -0.37881 -0.37022 -0.36511 -0.36139 -0.35968 -0.33897 -0.33704 -0.33475 -0.33042 -0.30556 -0.29093 -0.26140 -0.22014 0.00324 0.01531 0.01902 0.02322 0.02414 0.03338 0.03770 0.04135 0.04592 0.04694 0.05662 0.05860 0.06338 0.06486 0.06988 0.07648 0.08039 0.08185 0.08981 0.09242 0.09439 0.10306 0.10481 0.10945 0.11377 0.12261 0.12466 0.13161 0.13328 0.13411 0.13841 0.14575 0.14742 0.15588 0.16499 0.16780 0.17438 0.18129 0.18407 0.18651 0.19230 0.19775 0.19943 0.20167 0.20429 0.20727 0.21125 0.21484 0.21814 0.22507 0.22837 0.23103 0.23653 0.23994 0.24280 0.24609 0.24840 0.25167 0.25385 0.25444 0.25662 0.26242 0.26638 0.27213 0.27457 0.28087 0.28314 0.28834 0.29231 0.30083 0.30301 0.30485 0.31198 0.32059 0.32406 0.32946 0.33994 0.34023 0.34403 0.34783 0.35531 0.36327 0.36584 0.36926 0.37768 0.38204 0.38770 0.39041 0.40000 0.40166 0.40903 0.41250 0.42234 0.42677 0.43257 0.44489 0.45130 0.45348 0.45600 0.46477 0.47400 0.47547 0.49071 0.49424 0.50118 0.50915 0.51973 0.52511 0.52784 0.53354 0.53693 0.54064 0.54372 0.56159 0.56574 0.56992 0.57088 0.57423 0.58690 0.59523 0.59863 0.60101 0.60518 0.60716 0.61705 0.61893 0.62305 0.62851 0.63079 0.63921 0.64395 0.65035 0.65413 0.65919 0.66303 0.66811 0.67712 0.67906 0.68659 0.69282 0.69844 0.71079 0.71692 0.72054 0.72424 0.73163 0.73270 0.74395 0.74880 0.75271 0.75617 0.77827 0.78085 0.78845 0.79492 0.80534 0.81502 0.81744 0.83241 0.83574 0.83851 0.84621 0.85814 0.85903 0.87458 0.88610 0.88757 0.89185 0.90279 0.90746 0.92022 0.92692 0.93608 0.94246 0.95969 0.97590 0.97770 0.98580 0.99698 1.01084 1.02168 1.02460 1.02668 1.04076 1.05027 1.05208 1.06036 1.06635 1.07414 1.08086 1.08906 1.09301 1.10022 1.10795 1.10933 1.11745 1.12963 1.13631 1.14106 1.14624 1.15057 1.15458 1.16161 1.16813 1.17793 1.18583 1.19099 1.19722 1.20152 1.21003 1.21322 1.21893 1.22159 1.22497 1.23257 1.23955 1.24555 1.25633 1.26043 1.26977 1.27052 1.27527 1.28696 1.29630 1.29862 1.30697 1.31808 1.32672 1.33156 1.34030 1.34452 1.34968 1.35923 1.36373 1.37881 1.38101 1.38953 1.39676 1.40581 1.41023 1.41961 1.43012 1.43427 1.43854 1.45446 1.46574 1.46901 1.47549 1.48193 1.48362 1.48971 1.49702 1.50730 1.51476 1.51978 1.52496 1.53201 1.53658 1.54647 1.55529 1.56182 1.58100 1.58750 1.59744 1.61101 1.62104 1.62321 1.63656 1.65821 1.66191 1.67517 1.68454 1.69433 1.70443 1.71970 1.73872 1.76925 1.78994 1.79243 1.80196 1.81291 1.82579 1.83512 1.86183 1.88358 1.89034 1.90029 1.91732 1.92532 1.94044 1.94509 1.95583 1.97283 1.98319 2.00017 2.02261 2.03043 2.03775 2.04959 2.06067 2.06892 2.07975 2.08825 2.10713 2.11831 2.11985 2.13764 2.16230 2.17458 2.19300 2.19612 2.20953 2.24430 2.25453 2.27489 2.27909 2.29105 2.29501 2.30990 2.34483 2.35468 2.38428 2.40552 2.42438 2.45351 2.47065 2.48495 2.49899 2.54583 2.58034 2.58943 2.62142 2.64261 2.66838 2.67765 2.69707 2.72129 2.73771 2.76377 2.77038 2.79370 2.81321 2.82666 2.83463 2.85586 2.86191 2.87055 2.88096 2.88651 2.90365 2.91651 2.92507 2.92998 2.94262 2.95822 2.96190 2.96750 2.97529 2.98196 2.99544 3.00615 3.01555 3.02495 3.03354 3.04498 3.04873 3.07787 3.08555 3.10027 3.10190 3.11755 3.13212 3.13897 3.16291 3.16751 3.18643 3.19271 3.20255 3.21190 3.21708 3.21856 3.23124 3.23856 3.25228 3.26522 3.26993 3.27622 3.29517 3.29702 3.30731 3.31630 3.33479 3.33769 3.34071 3.35127 3.35634 3.39909 3.40593 3.41353 3.44362 3.44380 3.45954 3.47202 3.48381 3.49653 3.50772 3.53681 3.53865 3.55137 3.58627 3.58834 3.60414 3.61698 3.63618 3.65122 3.66043 3.66906 3.67540 3.69294 3.70004 3.72247 3.75527 3.78390 3.79719 3.81953 3.83877 3.85931 3.86552 3.86958 3.88573 3.90124 3.90708 3.92649 3.94387 3.94981 3.95846 3.96110 3.98537 4.00787 4.02671 4.04207 4.05338 4.08001 4.09386 4.11025 4.12919 4.14189 4.14730 4.17080 4.18521 4.21462 4.22117 4.25962 4.27832 4.29062 4.29345 4.30058 4.30812 4.31546 4.32728 4.33248 4.33469 4.34177 4.34741 4.35614 4.36855 4.37473 4.39270 4.40881 4.41390 4.42572 4.44706 4.45288 4.47616 4.48952 4.50287 4.51704 4.53095 4.53648 4.55080 4.55561 4.56713 4.57294 4.57796 4.58792 4.58882 4.62579 4.64036 4.64552 4.66142 4.66990 4.67461 4.69379 4.70790 4.71387 4.71937 4.74460 4.76001 4.77453 4.78615 4.79158 4.80516 4.83417 4.88577 4.91963 4.95918 4.97975 4.99536 5.00666 5.04875 5.05581 5.10144 5.11623 5.13967 5.15971 5.20163 5.23318 5.27326 5.28238 5.31505 5.39359 5.40378 5.46133 5.50160 5.52178 5.55210 5.58255 5.58886 5.60682 5.62481 5.62834 5.70031 5.73875 5.77020 5.77572 5.78334 5.78862 5.79411 5.79782 5.81010 5.84009 5.86316 5.87971 5.88879 5.90297 5.93096 5.93316 5.95314 6.01671 6.05499 6.14942 6.29588 6.32645 6.41684 6.75517 7.03995 7.10676 7.15468 7.20386 7.21760 7.25587 7.29481 7.29787 7.30891 7.33645 7.34951 7.36321 7.38865 7.40177 7.41961 7.42549 7.47265 7.50493 7.51762 7.57142 7.64310 7.73247 7.74272 7.76584 7.81785 7.82420 7.87620 7.95919 7.98145 7.99427 8.03311 8.05523 8.06221 8.08926 8.09950 8.11754 8.12814 8.17202 8.19580 8.23566 8.30840 8.31127 8.42983 8.45577 8.48735 8.58499 8.62359 10.41235 10.64616 10.65837 10.67082 10.74150 10.84482 11.20725 11.29614 11.34567 11.38115 14.40057 14.42102 14.45686 14.48674 14.55067 14.67934 14.81113 15.00293 15.10371 15.21367 24.21909 24.31411 24.36402 24.37628 24.40852 24.45829 24.54221 24.54397 25.18532 36.01213 36.16412 50.23338 50.47527 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 O O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.610491 -0.826323 -0.676571 -0.896630 -0.110761 -0.144735 0.177166 -0.260476 -0.173141 -0.113376 -0.041188 1.155983 -0.600594 0.151601 0.148461 0.125319 0.168613 0.150923 0.139513 0.277362 0.149823 0.155567 0.133150 0.129188 0.146288 0.143284 0.170526 0.168240 0.143520 0.142357 0.162953 0.151392 0.163058 -0.00000 1.7922 3.1470 -0.6136 3.6732 -68.8181 -88.1461 -83.3198 -6.3620 0.2252 2.8500 11.2766 -8.0514 -3.2252 -6.3620 0.2252 2.8500 -21.5069 15.7538 -3.0764 14.9945 6.8689 -7.3859 -2.3344 0.4388 -9.5902 -5.2140 -4657.5457 -920.8099 -289.6338 -11.1803 -12.0740 -29.5116 9.1331 -9.6064 -5.3296 -944.0650 -856.2572 -201.3458 -0.3897 1.6244 0.7600 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2022-12-16T00:00:00.000 0 Single Point propamocarb CONF356 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-615.2400444 RMSD=5.047e-09 Dipole=0.6746951,-1.2732273,-0.1099991 Quadrupole=8.4811086,-7.1315661,-1.3495424,4.0687515,1.7925995,0.8678485 PG=C01 [X(C9H20N2O2)] 0 -1.87865167 -0.1362221944 0.3201418159 0 -1.203697498 2.0275077064 0.1154399004 0 3.0974915682 -0.9635869457 0.0548277899 0 0.1582340936 0.4319422046 1.0327064981 0 2.1141519119 1.3383217632 -0.2420312738 0 2.4325605126 -0.0265617922 -0.8586717422 0 1.3642124136 1.2551021332 1.0922958436 0 4.4193423565 -0.4928519026 0.4616258843 0 3.1904835453 -2.2880750932 -0.5543663332 0 -3.1716193279 0.213684016 -0.2389691766 0 -3.9950351883 -1.0580702554 -0.3138221183 0 -0.9810330192 0.8704981536 0.4567167224 0 -5.3843598147 -0.7873084193 -0.8954506888 0 3.0267693814 1.9218022652 -0.0844634789 0 1.5094136472 1.8964905268 -0.9637101633 0 3.0360450847 0.1275821197 -1.7730471767 0 1.4963533437 -0.4941181349 -1.1785270652 0 2.0031055329 0.8202349459 1.861450623 0 1.0810209468 2.2557518318 1.4236448342 0 0.2634025731 -0.5675485762 1.137451774 0 4.8803010568 -1.2246857729 1.1299019819 0 4.3451135887 0.4510591431 1.0047581149 0 5.0964722242 -0.3406260747 -0.3994376728 0 3.8021311952 -2.2904987057 -1.4756328467 0 2.192010924 -2.6527035873 -0.8104392576 0 3.6393074684 -2.9930846866 0.1505529087 0 -3.0227068376 0.6531354177 -1.2288893026 0 -3.6452862266 0.959994306 0.4046571342 0 -3.4639870773 -1.7901611518 -0.9312961361 0 -4.0833619444 -1.4849931295 0.69069025 0 -5.3182818635 -0.3785484769 -1.9089705125 0 -5.9705271416 -1.7088694288 -0.9451282071 0 -5.9396773466 -0.0711649222 -0.2811252652