Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization metominostrobin_Z CONF5 octanol EM64L-G16RevC.01 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 75 75 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H16N2O3)] C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 268.1827999999999 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2321,-1.1005,-.5951;.1188,3.5982,-1.1994;1.2157,1.2154,1.1183;1.745,1.1564,-1.0801;-.9037,2.7545,-.911;-1.5826,.7209,.0406;-1.39,-.6579,-.0248;-2.8076,1.1957,.5127;-.5293,1.6503,-.402;-2.3733,-1.5452,.3883;-3.7955,.3193,.9246;-3.5759,-1.0517,.8655;.6039,-1.9515,.0707;.9071,1.3229,-.0604;.6309,-2.0649,1.4548;1.4904,-2.6739,-.7181;1.5504,-2.9236,2.0421;2.4087,-3.5191,-.1146;2.4408,-3.653,1.2674;3.1366,.814,-.9053;-.3839,4.7977,-1.7613;-2.9714,2.2633,.5765;-2.2052,-2.6128,.32;-4.735,.7045,1.2979;-4.3455,-1.7412,1.1868;-.044,-1.4927,2.0781;1.4596,-2.5702,-1.7957;1.5714,-3.0117,3.1208;3.0993,-4.0794,-.7317;1.3976,1.2755,-2.0186;3.1556,-4.3164,1.736;3.2646,.1073,-.0873;3.7499,1.694,-.7007;3.4989,.3466,-1.8175;-.9086,4.6154,-2.7017;.4828,5.4268,-1.9556;-1.0523,5.3168,-1.0707; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3615731/Gau-15064.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3615731/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_Z/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization metominostrobin_Z CONF5 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3645 1.3662 1.3566 1.4168 1.2232 1.3302 1.4437 1.0078 1.2722 1.3937 1.396 1.4728 1.3874 1.3833 1.082 1.5124 1.3847 1.0829 1.3898 1.0818 1.0821 1.389 1.3892 1.3885 1.0823 1.3863 1.083 1.3875 1.0825 1.3888 1.0825 1.082 1.0885 1.0919 1.0871 1.0922 1.0884 1.0923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.1758 110.0882 122.959 118.8071 118.2337 113.7694 118.2661 120.7511 120.9724 117.2477 121.2248 121.3832 120.7946 119.2296 119.9602 117.2235 123.9013 118.3465 119.3551 120.1109 120.525 119.9613 119.8296 120.2079 120.2298 119.5316 120.2377 123.2558 115.9548 120.7283 124.6661 118.4408 116.888 119.0038 121.2402 119.7545 119.5072 119.8029 120.6897 120.9253 118.9903 120.0819 120.4827 119.3428 120.1737 119.3481 120.2941 120.3573 110.994 111.8941 108.7621 108.4443 108.1955 108.4511 111.7504 106.1185 111.638 108.9836 109.2498 108.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 125.429 -58.879 -23.2528 159.5778 179.9366 -61.9621 179.3617 60.7308 0.4791 -178.6899 -179.3995 1.4315 38.197 -83.0977 157.1169 -141.9238 96.7816 -23.0038 175.2244 3.7207 174.5338 -1.1509 -4.303 -179.9877 1.0176 179.5812 179.8517 -1.5847 147.8009 -40.2085 -31.0042 140.9863 -174.9789 3.9304 0.5344 179.4437 -0.2779 179.3378 -178.8311 0.7846 111.7449 -69.0324 -59.6699 119.5528 0.2381 179.892 -178.6665 0.9874 -0.3642 179.9844 -179.9784 0.3701 -177.6925 1.8576 -0.6534 178.8967 177.4161 -2.4314 0.1697 -179.6778 0.5618 179.9946 -178.9951 0.4377 0.4181 -179.9022 -179.7357 -0.056 0.0129 179.7658 -179.4138 0.3391 -0.5083 179.7389 179.8146 0.0618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 579 A 558 A 884 579 1672.9337141207 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.01D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 6.63D-07 NBFU= 557 Berny optimization. local minimum Step number 20 out of a maximum of 184 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00317 0.00429 0.00919 0.01465 0.01835 0.01861 0.01983 0.02197 0.02220 0.02227 0.02235 0.02241 0.02243 0.02246 0.02249 0.02250 0.02251 0.02254 0.02260 0.02262 0.02271 0.02280 0.02312 0.02317 0.02460 0.02714 0.03777 0.04270 0.04514 0.07516 0.07790 0.10235 0.10788 0.14662 0.15843 0.15958 0.15978 0.15997 0.15998 0.15999 0.16000 0.16000 0.16004 0.16009 0.16030 0.16053 0.16114 0.16250 0.16505 0.20411 0.21929 0.21988 0.22032 0.22331 0.22724 0.23155 0.23985 0.24277 0.24946 0.25020 0.25234 0.25422 0.27502 0.28965 0.31705 0.32895 0.34550 0.34553 0.34731 0.34986 0.35020 0.35245 0.35641 0.35650 0.35686 0.35702 0.35711 0.35746 0.35756 0.35769 0.35852 0.37029 0.38835 0.39314 0.41175 0.43091 0.43257 0.43305 0.45369 0.46323 0.47075 0.47600 0.47698 0.47743 0.47802 0.48177 0.50043 0.51417 0.51771 0.55122 0.55921 0.59794 0.81170 0.95493 -2.12525501e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61574 2.61825 2.63373 2.71243 2.33361 2.52497 2.75336 1.90822 2.42298 2.64743 2.64912 2.79787 2.62964 2.62773 2.04709 2.87557 2.63016 2.04737 2.63923 2.04828 2.04882 2.63315 2.63401 2.63551 2.04498 2.63161 2.04812 2.63576 2.04944 2.63834 2.04944 2.04859 2.06366 2.06680 2.05839 2.06662 2.06067 2.06650 2.11605 1.91217 2.12815 2.07100 2.08301 1.98233 2.06483 2.09925 2.11908 2.04367 2.11592 2.11952 2.10678 2.07452 2.10165 2.04837 2.18378 2.04554 2.08297 2.08382 2.11636 2.09413 2.09161 2.09740 2.09808 2.08681 2.09826 2.14835 2.01944 2.11369 2.16262 2.06808 2.05221 2.07494 2.10235 2.10577 2.08293 2.08003 2.12021 2.10802 2.07860 2.09651 2.10095 2.08448 2.09775 2.08580 2.09839 2.09899 1.92441 1.93926 1.89271 1.89641 1.90537 1.90539 1.93208 1.83668 1.93131 1.91950 1.92338 1.91926 2.23049 -1.00661 -0.42316 2.78085 -3.12791 -1.07075 3.13931 1.06688 0.01679 -3.09967 -3.07574 0.09098 0.92322 -1.18048 3.00850 -2.26776 1.91173 -0.18248 3.07398 0.04836 3.03818 -0.00770 -0.11134 3.12596 0.00952 3.12806 -3.12404 -0.00550 2.46680 -0.78140 -0.68297 2.35201 -3.04351 0.08785 -0.00158 3.12978 -0.00213 3.12958 -3.12031 0.01140 2.12769 -1.03763 -0.89810 2.21976 0.00921 -3.14072 -3.12195 0.01130 -0.00741 -3.14061 -3.13908 0.01090 -3.08511 0.04018 -0.00921 3.11608 3.08427 -0.05193 0.00375 -3.13245 0.00762 3.13765 -3.11764 0.01239 0.00342 -3.14103 3.13950 -0.00495 -0.00064 3.13803 -3.13055 0.00812 -0.00495 3.13956 3.13952 0.00085 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 2.61575 2.61827 2.63366 2.71253 2.33361 2.52497 2.75338 1.90821 2.42300 2.64744 2.64912 2.79783 2.62962 2.62772 2.04709 2.87553 2.63016 2.04737 2.63922 2.04828 2.04882 2.63314 2.63400 2.63550 2.04498 2.63160 2.04811 2.63576 2.04944 2.63833 2.04944 2.04858 2.06365 2.06679 2.05838 2.06660 2.06066 2.06648 2.11606 1.91216 2.12808 2.07106 2.08302 1.98239 2.06480 2.09925 2.11911 2.04361 2.11595 2.11955 2.10679 2.07453 2.10164 2.04835 2.18382 2.04552 2.08295 2.08384 2.11635 2.09413 2.09161 2.09740 2.09808 2.08681 2.09826 2.14834 2.01942 2.11370 2.16257 2.06809 2.05226 2.07493 2.10235 2.10579 2.08293 2.08002 2.12022 2.10802 2.07861 2.09649 2.10094 2.08450 2.09774 2.08580 2.09839 2.09899 1.92439 1.93926 1.89269 1.89640 1.90539 1.90539 1.93204 1.83667 1.93126 1.91953 1.92342 1.91929 2.23086 -1.00625 -0.42351 2.78052 -3.12789 -1.07076 3.13930 1.06686 0.01682 -3.09966 -3.07560 0.09110 0.92305 -1.18064 3.00834 -2.26804 1.91146 -0.18275 3.07402 0.04838 3.03814 -0.00773 -0.11141 3.12591 0.00954 3.12805 -3.12400 -0.00549 2.46690 -0.78129 -0.68290 2.35210 -3.04347 0.08788 -0.00155 3.12979 -0.00212 3.12958 -3.12028 0.01142 2.12800 -1.03731 -0.89781 2.22007 0.00920 -3.14072 -3.12194 0.01132 -0.00742 -3.14062 -3.13909 0.01089 -3.08510 0.04018 -0.00922 3.11606 3.08426 -0.05195 0.00377 -3.13245 0.00762 3.13765 -3.11762 0.01240 0.00342 -3.14104 3.13950 -0.00495 -0.00064 3.13804 -3.13054 0.00813 -0.00496 3.13956 3.13952 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.001321 0.000326 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.059080e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3842 1.3855 1.3937 1.4354 1.2349 1.3362 1.457 1.0098 1.2822 1.401 1.4019 1.4806 1.3915 1.3905 1.0833 1.5217 1.3918 1.0834 1.3966 1.0839 1.0842 1.3934 1.3939 1.3947 1.0822 1.3926 1.0838 1.3948 1.0845 1.3962 1.0845 1.0841 1.092 1.0937 1.0893 1.0936 1.0905 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.2408 109.559 121.934 118.6593 119.3477 113.5793 118.3058 120.2781 121.4145 117.0938 121.2332 121.4398 120.7097 118.8615 120.4155 117.363 125.1212 117.201 119.3451 119.3939 121.2583 119.9846 119.8407 120.1723 120.2113 119.5656 120.2214 123.0911 115.7052 121.1053 123.9091 118.4925 117.5832 118.8854 120.4559 120.652 119.3434 119.1767 121.4792 120.7809 119.0948 120.121 120.3754 119.4322 120.1922 119.5073 120.2291 120.2634 110.2603 111.1112 108.4442 108.6561 109.1698 109.1708 110.7001 105.234 110.6557 109.979 110.2014 109.9653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 127.7974 -57.6745 -24.2452 159.3309 -179.2158 -61.3496 179.8694 61.1277 0.962 -177.5982 -176.227 5.2128 52.8966 -67.6363 172.3744 -129.9332 109.534 -10.4554 176.1261 2.7707 174.075 -0.4411 -6.3795 179.1044 0.5455 179.2247 -178.9945 -0.3154 141.3375 -44.771 -39.1314 134.7601 -174.3801 5.0336 -0.0905 179.3232 -0.1218 179.3119 -178.7804 0.6532 121.9075 -59.4521 -51.4576 127.1828 0.5276 -179.9502 -178.8748 0.6474 -0.4244 -179.9435 -179.8562 0.6247 -176.764 2.3019 -0.5275 178.5383 176.7159 -2.9754 0.215 -179.4764 0.4366 179.7738 -178.6274 0.7099 0.1959 -179.9678 179.8799 -0.2838 -0.0369 179.7959 -179.3674 0.4654 -0.2836 179.8836 179.8813 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0375994791 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2321,-1.1005,-.5951;.1188,3.5982,-1.1994;1.2157,1.2154,1.1183;1.745,1.1564,-1.0801;-.9037,2.7545,-.9109;-1.5826,.7209,.0406;-1.39,-.6579,-.0248;-2.8076,1.1956,.5127;-.5293,1.6503,-.402;-2.3733,-1.5452,.3883;-3.7955,.3193,.9246;-3.5759,-1.0517,.8655;.6039,-1.9515,.0707;.9071,1.3229,-.0604;.6309,-2.0649,1.4548;1.4904,-2.6739,-.7181;1.5504,-2.9236,2.0421;2.4087,-3.5191,-.1146;2.4408,-3.653,1.2674;3.1366,.814,-.9053;-.3839,4.7977,-1.7613;-2.9714,2.2633,.5764;-2.2052,-2.6128,.32;-4.735,.7045,1.2979;-4.3455,-1.7412,1.1868;-.044,-1.4927,2.0781;1.4596,-2.5702,-1.7957;1.5713,-3.0117,3.1208;3.0993,-4.0794,-.7317;1.3976,1.2755,-2.0186;3.1556,-4.3164,1.736;3.2646,.1073,-.0873;3.7499,1.694,-.7007;3.4989,.3466,-1.8175;-.9086,4.6154,-2.7017;.4828,5.4268,-1.9556;-1.0523,5.3168,-1.0707; 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0.4279246 0.2614687 0.1815332 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.08D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 7.24D-07 NBFU= 557 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= 575 575 575 575 575 MxSgAt= 37 MxSgA2= 37. 1 1.16844848e-01 -3.57408180e-01 -1.47509214e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003191192 0.001658514 -0.011272851 0.017223761 0.007734490 -0.002285545 0.005325525 -0.001193829 0.016382358 0.001269966 0.000184653 -0.004645688 -0.016907969 -0.001594426 -0.002150161 -0.000105047 0.002473272 -0.002388883 -0.005896759 0.001224417 0.004790958 -0.002380875 0.004679074 0.001929360 -0.000652552 -0.009239367 0.005787495 -0.000687507 -0.004951315 -0.000654470 -0.004144364 0.002170883 0.001370350 -0.003458352 -0.003557289 0.001621184 0.003996024 -0.005531401 0.002640716 -0.005126897 0.001484040 -0.009918504 -0.002965340 0.002047054 0.004199930 0.001131354 -0.000294781 -0.004825748 -0.000022238 -0.000180125 0.004887293 0.002989516 -0.002544452 -0.003097452 0.003538785 -0.002927866 0.002259958 0.007659312 -0.002455692 -0.000024522 -0.002407725 0.011935047 -0.005117659 0.000523568 0.000831591 -0.000184072 0.001676021 -0.000122607 -0.000338351 -0.001339392 0.000526095 0.000660766 -0.001162135 -0.001000468 0.000424803 -0.000580389 0.000801778 -0.001410562 -0.001059153 0.001153977 -0.000487988 0.000053659 -0.000087190 0.001560951 0.000952507 -0.000822916 -0.000890489 -0.001950084 0.001061858 -0.001304223 0.000992239 -0.000938581 0.000620852 -0.001510760 -0.000682841 0.001757734 0.000453293 0.002054751 0.000911774 0.000547657 -0.000680317 -0.002105141 -0.000551759 -0.002376064 -0.001125007 0.002148693 -0.000015948 0.000196736 -0.000763775 -0.000824019 0.002224099 0.017223761 0.004273180 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -954.768698402548 -954.768700263419 -0.000001860871 -954.768700251010 0.000000012408 -954.768700289484 -0.000000038473 -954.768700290221 -0.000000000738 -954.768700290636 -0.000000000415 -954.768700290699 -0.000000000063 -954.768700290631 0.000000000068 -954.768700290468 0.000000000162 -954.768700290 9 9.508012926858e+02 -5.549197961542e+03 1.982940437263e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52836.800S Fri May 6 07:42:27 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.051380 0.098684 -0.319306 -0.070768 -0.342126 1.013683 -0.642682 -0.233626 0.465339 -0.062926 -0.452388 -0.107633 0.025229 -0.647645 -0.230320 -0.169423 -0.303714 -0.175707 -0.171120 -0.288597 -0.256360 0.161469 0.171455 0.161211 0.164010 0.178771 0.155631 0.159816 0.159644 0.316094 0.155254 0.178125 0.181037 0.169193 0.167595 0.176152 0.164568 -0.00000 -19.17865 -19.17360 -19.10566 -14.38010 -14.34777 -10.28938 -10.24875 -10.24335 -10.23574 -10.21395 -10.20068 -10.19757 -10.18577 -10.18512 -10.18319 -10.17934 -10.17908 -10.17896 -10.17682 -10.17646 -10.17262 -1.10498 -1.09223 -1.05300 -0.93475 -0.90389 -0.86976 -0.85648 -0.77934 -0.76769 -0.75458 -0.73598 -0.72543 -0.69320 -0.65009 -0.64518 -0.61789 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2.34026 2.35268 2.37074 2.37932 2.40535 2.41855 2.42046 2.42967 2.43492 2.44047 2.44649 2.47413 2.48865 2.49835 2.50289 2.51177 2.51875 2.54475 2.56300 2.58433 2.59577 2.60285 2.61977 2.64036 2.64923 2.65500 2.66586 2.68021 2.69524 2.69665 2.71758 2.72715 2.72955 2.74241 2.75278 2.75456 2.75906 2.77194 2.78112 2.78811 2.79594 2.80313 2.81421 2.82062 2.82660 2.82943 2.83039 2.85281 2.86689 2.87138 2.88201 2.88782 2.89797 2.90548 2.91364 2.93684 2.94350 2.94933 2.96615 2.98389 2.99267 3.01116 3.02058 3.04796 3.05829 3.08774 3.09523 3.11277 3.12967 3.14044 3.15698 3.17569 3.19306 3.21772 3.22210 3.29942 3.31912 3.32743 3.33704 3.36380 3.37474 3.38853 3.41229 3.43917 3.44476 3.51221 3.52042 3.54418 3.55459 3.59308 3.59887 3.64286 3.66500 3.67141 3.70708 3.76431 3.78142 3.78986 3.82035 3.83499 3.91031 3.95545 3.98566 3.99757 4.02984 4.03649 4.03856 4.08162 4.12384 4.14122 4.17138 4.17390 4.19316 4.24646 4.28588 4.40087 4.68856 4.84039 4.84333 4.85301 4.94615 5.01879 5.14431 5.23849 5.27258 5.46196 5.47905 5.73019 5.81582 5.88978 23.61377 23.64389 23.85966 23.92065 23.94051 23.94996 23.95637 23.96010 23.96964 23.98620 24.05955 24.07739 24.09123 24.10178 24.18471 24.19633 35.55837 35.62064 49.91389 49.99878 50.04671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.038033 0.052305 -0.319613 -0.090988 -0.317069 0.916173 -0.629701 -0.228856 0.634409 -0.089088 -0.471421 -0.105183 0.077682 -0.659859 -0.177047 -0.268231 -0.315399 -0.169694 -0.172221 -0.312792 -0.254127 0.164498 0.174394 0.164101 0.166631 0.180594 0.158634 0.162307 0.162081 0.323068 0.157686 0.183755 0.184065 0.169651 0.168196 0.177531 0.165494 -0.00000 1.25912976e-01 -5.34598758e-01 -1.31319878e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3200 -1.3588 -3.3378 3.6180 -102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928 7.7177 10.4036 -18.1214 -2.7856 -2.0921 10.2928 71.6111 -11.4101 -18.8057 21.8586 -51.7907 4.1197 -4.5369 -13.8781 -8.2677 8.3602 -4183.5081 -2465.1319 -587.0661 -83.4385 -72.5554 -51.4751 41.5026 -19.3342 36.6302 -1185.6270 -852.7332 -589.2209 77.5419 29.3509 -15.2565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -954.7687003 4.35E-9 7.241E-6 2.8681294,2.7515971,-5.6197265,-1.8833517,-9.5898231,-9.1214769 C01 [X(C16H16N2O3)] 0.1897077 -0.1444243 -1.4033152 0.000004747 0.000021332 -0.000000367 -0.000001089 -0.000029264 0.000013492 -0.000001649 0.000002131 -0.000009816 -0.000017844 -0.000005161 0.000002161 0.000010946 0.000001916 0.000003642 0.000013783 -0.000000443 -0.000008000 -0.000016020 -0.000008001 0.000002926 -0.000008745 -0.000006626 0.000000048 -0.000000019 -0.000003250 0.000003251 0.000007185 -0.000000363 0.000000330 0.000004818 0.000001314 -0.000003232 0.000002143 -0.000001451 -0.000003554 0.000007134 -0.000018828 0.000006561 0.000000086 0.000002594 -0.000004248 0.000000334 0.000005139 -0.000005492 -0.000002939 0.000002498 0.000002488 -0.000000167 0.000001864 -0.000001155 0.000002687 0.000000522 0.000003321 -0.000001000 0.000003675 -0.000002832 0.000002510 0.000002931 0.000005814 -0.000019647 0.000033803 -0.000020631 -0.000002555 -0.000001941 -0.000000325 -0.000001873 -0.000000515 0.000000184 -0.000000844 -0.000002983 -0.000002424 0.000000481 -0.000000797 -0.000001009 0.000000890 -0.000000945 0.000000968 0.000002274 -0.000000605 0.000001660 0.000001584 -0.000000129 -0.000000243 0.000002715 0.000001380 0.000003138 0.000007458 0.000004348 0.000002566 0.000001003 0.000001965 0.000001900 0.000000740 0.000003575 0.000000550 -0.000000118 0.000000150 0.000000267 -0.000002073 0.000001369 0.000003663 0.000003181 -0.000002923 0.000004061 -0.000002738 -0.000002169 0.000001125 0.000002619 -0.000006111 -0.000000787 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-1.0982,-.6096;.1327,3.5625,-1.3601;1.0955,1.1752,1.2415;1.8055,1.2727,-.912;-.9214,2.7123,-1.0309;-1.6158,.7429,.0738;-1.4253,-.644,.0184;-2.8257,1.2276,.59;-.5535,1.6616,-.3948;-2.3999,-1.529,.4693;-3.8051,.3518,1.0452;-3.5896,-1.0269,.9886;.5786,-1.989,.0161;.8722,1.3561,.0405;.6639,-2.1175,1.4009;1.4223,-2.71,-.8273;1.6059,-2.9937,1.9395;2.3623,-3.576,-.2745;2.4569,-3.7245,1.1106;3.1896,.9343,-.6073;-.3759,4.7137,-2.0502;-2.9774,2.2986,.6487;-2.2223,-2.5956,.4007;-4.7309,.7422,1.4519;-4.351,-1.7133,1.3417;.0197,-1.5351,2.0466;1.3346,-2.5796,-1.8996;1.6777,-3.0936,3.017;3.0198,-4.1373,-.9293;1.5477,1.4924,-1.8633;3.1881,-4.4005,1.5389;3.2341,.0099,-.0277;3.6727,1.7305,-.0338;3.7247,.7942,-1.5457;-.8694,4.4198,-2.9808;.4993,5.326,-2.2698;-1.0702,5.2694,-1.4137; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization metominostrobin_Z CONF5 octanol EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-1.0982,-.6096;.1327,3.5625,-1.3601;1.0955,1.1752,1.2415;1.8055,1.2727,-.912;-.9214,2.7123,-1.0309;-1.6158,.7429,.0738;-1.4253,-.644,.0184;-2.8257,1.2276,.59;-.5535,1.6616,-.3948;-2.3999,-1.529,.4693;-3.8051,.3518,1.0452;-3.5896,-1.0269,.9886;.5786,-1.989,.0161;.8722,1.3561,.0405;.6639,-2.1175,1.4009;1.4223,-2.71,-.8273;1.6059,-2.9937,1.9395;2.3623,-3.576,-.2745;2.4569,-3.7245,1.1106;3.1896,.9343,-.6073;-.3759,4.7137,-2.0502;-2.9774,2.2986,.6487;-2.2222,-2.5956,.4007;-4.7309,.7422,1.4519;-4.351,-1.7133,1.3417;.0197,-1.5351,2.0466;1.3346,-2.5796,-1.8996;1.6777,-3.0936,3.017;3.0198,-4.1373,-.9293;1.5477,1.4924,-1.8633;3.1881,-4.4005,1.5389;3.2341,.0099,-.0277;3.6727,1.7305,-.0338;3.7247,.7942,-1.5457;-.8694,4.4198,-2.9808;.4993,5.326,-2.2698;-1.0702,5.2694,-1.4137; Optimization metominostrobin_Z CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_Z/octanol/CONF5/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 4 4 4 5 6 6 6 7 8 8 9 10 10 11 11 12 13 13 15 15 16 16 17 17 18 18 19 20 20 20 21 21 21 7 13 5 21 14 14 20 30 9 7 8 9 10 11 22 14 12 23 12 24 25 15 16 17 26 18 27 19 28 19 29 31 32 33 34 35 36 37 1.3842 1.3855 1.3937 1.4354 1.2349 1.3362 1.457 1.0098 1.2822 1.401 1.4019 1.4806 1.3915 1.3905 1.0833 1.5217 1.3918 1.0834 1.3966 1.0839 1.0842 1.3934 1.3939 1.3947 1.0822 1.3926 1.0838 1.3948 1.0845 1.3962 1.0845 1.0841 1.092 1.0937 1.0893 1.0936 1.0905 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 7 5 14 14 20 2 7 7 8 1 1 6 6 6 11 5 5 6 7 7 12 8 8 12 10 10 11 1 1 15 3 3 4 13 13 17 13 13 18 15 15 19 16 16 19 17 17 18 4 4 4 32 32 33 2 2 2 35 35 36 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 13 21 20 30 30 9 8 9 9 6 10 10 11 22 22 6 14 14 12 23 23 12 24 24 11 25 25 15 16 16 4 9 9 17 26 26 18 27 27 19 28 28 19 29 29 18 31 31 32 33 34 33 34 34 35 36 37 36 37 37 121.2408 109.559 121.934 118.6593 119.3477 113.5793 118.3058 120.2781 121.4145 117.0938 121.2332 121.4398 120.7097 118.8615 120.4155 117.363 125.1212 117.201 119.3451 119.3939 121.2583 119.9846 119.8407 120.1723 120.2113 119.5656 120.2214 123.0911 115.7052 121.1053 123.9091 118.4925 117.5832 118.8854 120.4559 120.652 119.3434 119.1767 121.4792 120.7809 119.0948 120.121 120.3754 119.4322 120.1922 119.5073 120.2291 120.2634 110.2603 111.1112 108.4442 108.6561 109.1698 109.1708 110.7001 105.234 110.6557 109.979 110.2014 109.9653 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 13 13 7 7 21 5 5 5 20 20 30 30 14 14 14 30 30 30 2 2 8 8 9 9 7 7 9 9 7 7 8 8 1 1 6 6 6 6 22 22 5 5 6 6 7 7 23 23 8 8 24 24 1 1 16 16 1 1 15 15 13 13 26 26 13 13 27 27 15 15 28 28 16 16 29 29 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 7 7 13 13 5 21 21 21 14 14 14 14 20 20 20 20 20 20 9 9 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 6 10 15 16 9 35 36 37 3 9 3 9 32 33 34 32 33 34 6 14 1 10 1 10 11 22 11 22 5 14 5 14 12 23 12 23 12 24 12 24 3 4 3 4 11 25 11 25 10 25 10 25 17 26 17 26 18 27 18 27 19 28 19 28 19 29 19 29 18 31 18 31 17 31 17 31 127.7974 -57.6745 -24.2452 159.3309 -179.2158 -61.3496 179.8694 61.1277 0.962 -177.5982 -176.227 5.2128 52.8966 -67.6363 172.3744 -129.9332 109.534 -10.4554 176.1261 2.7707 174.075 -0.4411 -6.3795 179.1044 0.5455 179.2247 -178.9945 -0.3154 141.3375 -44.771 -39.1314 134.7601 -174.3801 5.0336 -0.0905 179.3232 -0.1218 179.3119 -178.7804 0.6532 121.9075 -59.4521 -51.4576 127.1828 0.5276 -179.9502 -178.8748 0.6474 -0.4244 -179.9435 -179.8562 0.6247 -176.764 2.3019 -0.5275 178.5383 176.7159 -2.9754 0.215 -179.4764 0.4366 179.7738 -178.6274 0.7099 0.1959 -179.9678 179.8799 -0.2838 -0.0369 179.7959 -179.3674 0.4654 -0.2836 179.8836 179.8813 0.0486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00061 0.00174 0.00344 0.00433 0.00451 0.00856 0.01351 0.01564 0.01666 0.01726 0.01733 0.01794 0.01815 0.01919 0.02072 0.02220 0.02316 0.02330 0.02450 0.02539 0.02545 0.02708 0.02794 0.02852 0.02890 0.03019 0.03157 0.03565 0.04685 0.05300 0.05968 0.06018 0.08359 0.08386 0.10659 0.10836 0.11086 0.11406 0.11469 0.12135 0.12147 0.12239 0.12371 0.12490 0.12822 0.12964 0.16810 0.17195 0.17560 0.17728 0.17829 0.18008 0.18555 0.18627 0.19026 0.19119 0.19300 0.19406 0.19437 0.19543 0.20633 0.21125 0.22198 0.23659 0.24842 0.26196 0.28700 0.30958 0.31705 0.32116 0.33020 0.33158 0.33332 0.33604 0.34114 0.34633 0.34889 0.35102 0.35461 0.35653 0.35729 0.35770 0.35823 0.35917 0.36016 0.36119 0.36650 0.36958 0.38282 0.39468 0.40928 0.42460 0.43883 0.45666 0.46227 0.46334 0.46485 0.47019 0.47079 0.48472 0.49244 0.51030 0.51487 0.71362 0.75222 Angle between quadratic step and forces= 74.86 degrees. 1 2 3 0.00241932 0.00000412 0.00000000 0.00000106 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.61574 2.61825 2.63373 2.71243 2.33361 2.52497 2.75336 1.90822 2.42298 2.64743 2.64912 2.79787 2.62964 2.62773 2.04709 2.87557 2.63016 2.04737 2.63923 2.04828 2.04882 2.63315 2.63401 2.63551 2.04498 2.63161 2.04812 2.63576 2.04944 2.63834 2.04944 2.04859 2.06366 2.06680 2.05839 2.06662 2.06067 2.06650 2.11605 1.91217 2.12815 2.07100 2.08301 1.98233 2.06483 2.09925 2.11908 2.04367 2.11592 2.11952 2.10678 2.07452 2.10165 2.04837 2.18378 2.04554 2.08297 2.08382 2.11636 2.09413 2.09161 2.09740 2.09808 2.08681 2.09826 2.14835 2.01944 2.11369 2.16262 2.06808 2.05221 2.07494 2.10235 2.10577 2.08293 2.08003 2.12021 2.10802 2.07860 2.09651 2.10095 2.08448 2.09775 2.08580 2.09839 2.09899 1.92441 1.93926 1.89271 1.89641 1.90537 1.90539 1.93208 1.83668 1.93131 1.91950 1.92338 1.91926 2.23049 -1.00661 -0.42316 2.78085 -3.12791 -1.07075 3.13931 1.06688 0.01679 -3.09967 -3.07574 0.09098 0.92322 -1.18048 3.00850 -2.26776 1.91173 -0.18248 3.07398 0.04836 3.03818 -0.00770 -0.11134 3.12596 0.00952 3.12806 -3.12404 -0.00550 2.46680 -0.78140 -0.68297 2.35201 -3.04351 0.08785 -0.00158 3.12978 -0.00213 3.12958 -3.12031 0.01140 2.12769 -1.03763 -0.89810 2.21976 0.00921 -3.14072 -3.12195 0.01130 -0.00741 -3.14061 -3.13908 0.01090 -3.08511 0.04018 -0.00921 3.11608 3.08427 -0.05193 0.00375 -3.13245 0.00762 3.13765 -3.11764 0.01239 0.00342 -3.14103 3.13950 -0.00495 -0.00064 3.13803 -3.13055 0.00812 -0.00495 3.13956 3.13952 0.00085 0.00000 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00025 -0.00003 0.00002 -0.00022 -0.00026 0.00000 -0.00004 0.00003 0.00002 -0.00002 -0.00003 0.00003 -0.00000 0.00007 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00003 -0.00000 0.00000 2.61568 2.61831 2.63368 2.71256 2.33360 2.52497 2.75336 1.90821 2.42300 2.64745 2.64914 2.79783 2.62965 2.62770 2.04709 2.87555 2.63015 2.04736 2.63923 2.04828 2.04882 2.63314 2.63396 2.63548 2.04498 2.63164 2.04811 2.63579 2.04944 2.63831 2.04943 2.04859 2.06365 2.06680 2.05838 2.06659 2.06065 2.06647 2.11593 1.91214 2.12807 2.07109 2.08296 1.98240 2.06481 2.09925 2.11910 2.04353 2.11607 2.11953 2.10680 2.07452 2.10163 2.04835 2.18383 2.04552 2.08295 2.08390 2.11629 2.09411 2.09163 2.09740 2.09811 2.08680 2.09825 2.14813 2.01960 2.11373 2.16256 2.06811 2.05225 2.07493 2.10231 2.10582 2.08291 2.08005 2.12022 2.10800 2.07864 2.09649 2.10093 2.08451 2.09774 2.08583 2.09837 2.09898 1.92438 1.93931 1.89270 1.89640 1.90536 1.90540 1.93202 1.83666 1.93124 1.91954 1.92344 1.91930 2.23319 -1.00375 -0.42677 2.77745 -3.12788 -1.07085 3.13921 1.06678 0.01664 -3.09983 -3.07501 0.09171 0.92320 -1.18050 3.00844 -2.26867 1.91082 -0.18343 3.07398 0.04830 3.03824 -0.00779 -0.11135 3.12579 0.00955 3.12803 -3.12394 -0.00546 2.46751 -0.78064 -0.68234 2.35269 -3.04355 0.08776 -0.00148 3.12983 -0.00210 3.12957 -3.12022 0.01145 2.12839 -1.03693 -0.89746 2.22041 0.00917 -3.14074 -3.12195 0.01133 -0.00743 -3.14065 -3.13907 0.01089 -3.08492 0.04042 -0.00924 3.11610 3.08405 -0.05219 0.00375 -3.13249 0.00765 3.13766 -3.11766 0.01236 0.00345 -3.14103 3.13957 -0.00491 -0.00064 3.13803 -3.13054 0.00813 -0.00498 3.13953 3.13952 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.011039 0.002418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.846991e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1660.7219620754 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0373602830 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.738642 0.000000 3.237750 3.659826 0.000000 3.171118 2.870928 2.269642 0.000000 3.887286 1.393713 3.405088 3.085924 0.000000 2.375940 3.614355 2.983538 3.599721 2.362449 0.000000 1.384191 4.692777 3.340637 3.870114 3.552402 1.400961 0.000000 3.651923 4.243405 3.975296 4.868888 2.908212 1.401853 2.406324 0.000000 2.781784 2.239666 2.373466 2.446170 1.282187 1.480568 2.499281 2.514144 0.000000 2.418657 5.973646 4.486299 5.238634 4.735545 2.435737 1.391545 2.791932 3.786274 0.000000 4.156701 5.621440 4.973199 6.013178 4.265902 2.426886 2.776570 1.390535 3.789762 2.417431 0.000000 3.677307 6.358814 5.182975 6.165046 5.017885 2.804436 2.402474 2.413564 4.284815 1.391822 1.396622 0.000000 1.385521 5.736912 3.432379 3.606332 5.044688 3.504579 2.413496 4.718608 3.844152 3.047693 5.075023 4.386942 0.000000 2.787563 2.716018 1.234893 1.336156 2.490882 2.562681 3.046215 3.740710 1.521687 4.383430 4.888317 5.146381 3.358070 0.000000 2.443220 6.337844 3.324756 4.259924 5.635117 3.891033 2.906450 4.901500 4.357588 3.255885 5.118226 4.410358 1.393401 3.736355 0.000000 2.353252 6.425820 4.413799 4.002014 5.910649 4.686593 3.618353 5.963079 4.816790 4.205306 6.340867 5.590058 1.393856 4.193899 2.427165 0.000000 3.693450 7.486069 4.257648 5.135492 6.911524 5.274648 4.289503 6.267324 5.637699 4.511391 6.424259 5.636046 2.400854 4.802619 1.394654 2.787346 0.000000 3.636709 7.556990 5.145594 4.922052 7.134294 5.882133 4.798844 7.123010 5.995742 5.236587 7.430127 6.596838 2.405106 5.161905 2.796212 1.392586 2.411000 0.000000 4.163946 8.037764 5.086980 5.430169 7.578322 6.133416 5.074823 7.259454 6.351233 5.368371 7.472172 6.622048 2.781640 5.428464 2.425174 2.419673 1.394786 1.396151 0.000000 4.019806 4.101006 2.803813 1.457014 4.499000 4.857170 4.917302 6.140260 3.818986 6.202362 7.210833 7.235354 3.968853 2.442886 4.441431 4.056231 4.942065 4.597651 5.019192 0.000000 5.988611 1.435358 5.051855 4.230218 2.311302 4.670767 5.838246 5.012432 3.476668 7.029658 6.353502 7.246828 7.078659 4.147587 7.723826 7.735675 8.902211 8.909031 9.445526 5.392435 0.000000 4.517274 3.912228 4.266363 5.134655 2.686877 2.145857 3.385971 1.083274 2.714776 3.875097 2.152274 3.398417 5.606164 4.009710 5.772944 6.827998 7.119042 7.992229 8.125392 6.439747 4.459195 0.000000 2.653507 6.824114 5.092496 5.736744 5.649380 3.408829 2.142458 3.875142 4.641254 1.083423 3.407055 2.162382 2.891509 5.032044 3.091722 3.847554 4.144987 4.736617 4.865477 6.539465 7.927287 4.958298 0.000000 5.240308 6.286164 5.846249 6.970962 4.955556 3.406316 3.860456 2.146712 4.658990 3.399659 1.083902 2.155707 6.141021 5.810659 6.106090 7.414433 7.372205 8.481810 8.469487 8.186031 6.855864 2.478331 4.305713 0.000000 4.557510 7.432138 6.165832 7.204013 6.080834 3.888624 3.384356 3.397097 5.368971 2.145175 2.156466 1.084190 5.112162 6.196437 5.031473 6.247261 6.122171 7.151939 7.102516 8.226079 8.283213 4.296720 2.489048 2.487133 0.000000 2.708309 6.132197 3.025159 4.452698 5.328903 3.428656 2.644871 4.224959 4.062983 2.888208 4.380879 3.795249 2.154354 3.620818 1.082156 3.406850 2.157546 3.878201 3.407274 4.815590 7.482499 5.062962 2.976486 5.301653 4.430677 0.000000 2.541826 6.281813 4.901296 4.004684 5.817964 4.861937 3.878540 6.164501 4.880286 4.545575 6.609278 5.916138 2.142527 4.412227 3.399603 1.083817 3.870937 2.165697 3.410504 4.178355 7.492744 6.991742 4.235978 7.684915 6.601743 4.288668 0.000000 4.578260 8.114779 4.659852 5.875233 7.539876 5.850462 4.961926 6.696539 6.263434 5.056178 6.769041 6.010770 3.381350 5.413704 2.142939 3.871826 1.084518 3.396364 2.154021 5.625493 9.531422 7.506941 4.722545 7.631039 6.407546 2.473797 4.955353 0.000000 4.496335 8.234551 6.052953 5.544636 7.903213 6.805236 5.732436 8.078374 6.832372 6.175133 8.404210 7.552280 3.386489 5.977464 3.880712 2.144704 3.396638 1.084516 2.156003 5.084680 9.546097 8.937411 5.623635 9.463261 8.084681 4.962671 2.491552 4.296998 0.000000 3.408502 2.557450 3.153521 1.009788 2.877036 3.784365 4.116242 5.021398 2.569008 5.491176 6.197781 6.393064 4.073255 2.024641 4.946500 4.330041 5.881296 5.373719 6.073387 2.141199 3.756592 5.237943 6.004139 7.139551 7.439210 5.175671 4.077735 6.698184 5.893480 0.000000 5.247718 9.008290 5.962915 6.332777 8.607242 7.188776 6.140621 8.291079 7.381604 6.372989 8.469580 7.590848 3.865704 6.383350 3.406288 3.402185 2.154790 2.156383 1.084065 5.750398 10.423687 9.147893 5.815956 9.442773 8.006134 4.302021 4.309843 2.484822 2.487900 6.999463 0.000000 3.728896 4.900464 2.746306 2.101762 5.057429 4.905972 4.705262 6.211660 4.148307 5.861447 7.128687 6.976373 3.324007 2.719400 3.629444 3.364510 3.942397 3.698601 3.980580 1.092039 6.264852 6.654151 6.061656 8.134241 7.897930 4.125785 3.717214 4.617832 4.249491 2.900204 4.680620 0.000000 4.893359 4.200768 2.928580 2.113525 4.802497 5.380960 5.624082 6.547563 4.242121 6.910390 7.680011 7.835102 4.838442 2.826340 5.091056 5.041036 5.521212 5.471197 5.704755 1.093701 5.418160 6.709093 7.324903 8.590919 8.839142 5.323247 5.246403 6.046463 5.971533 2.814126 6.348050 1.775628 0.000000 4.525815 4.538716 3.850473 2.076918 5.052753 5.580852 5.571111 6.903324 4.514373 6.853309 7.975362 7.952193 4.481440 3.311824 5.150680 4.254038 5.566354 4.750894 5.392711 1.089253 5.694902 7.210839 7.116563 8.971330 8.935353 5.661926 4.149732 6.334337 5.019628 2.308188 6.065312 1.777699 1.779066 0.000000 6.034924 2.089483 5.675913 4.619458 2.592336 4.838112 5.911517 5.173699 3.794040 7.045144 6.432380 7.267872 7.221575 4.641965 8.017937 7.792528 9.235598 9.038880 9.702186 5.852963 1.093606 4.702801 7.904460 6.934271 8.271593 7.843838 7.417430 9.945479 9.620739 3.957363 10.709303 6.708693 6.045458 6.025778 0.000000 6.680714 2.017894 5.469358 4.469804 3.222525 5.565157 6.676869 6.002527 4.248745 7.930908 7.366119 8.227721 7.664287 4.608346 8.301077 8.216462 9.389377 9.311191 9.857487 5.411871 1.090457 5.456203 8.791481 7.887750 9.280023 8.120114 7.958229 10.011446 9.884543 3.995106 10.786172 6.384916 5.291297 5.609335 1.788852 0.000000 6.466866 2.088891 5.338836 4.949272 2.589892 4.795832 6.094698 4.840739 3.784396 7.178639 6.140775 7.194602 7.579451 4.604564 8.093003 8.380187 9.310469 9.556246 9.985110 6.130985 1.093544 4.088636 8.153400 6.489068 8.192286 7.711251 8.223528 9.855085 10.268849 4.617475 10.970833 6.936164 6.076433 6.560154 1.793811 1.788651 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7671,.4051,-.9688;3.4514,-1.5739,-.1074;.3437,-.988,1.7346;.6699,-2.2847,-.0995;2.9979,-.2664,-.2727;1.2242,1.2708,-.0043;-.0816,1.4946,-.4598;1.9864,2.3763,.3984;1.7688,-.1047,.0547;-.6241,2.7752,-.5079;1.453,3.6598,.3564;.1456,3.858,-.0929;-2.03,.0711,-.5071;.8676,-1.1854,.6339;-2.4986,.4315,.7547;-2.794,-.7252,-1.3586;-3.7594,-.0093,1.1564;-4.0482,-1.1631,-.9408;-4.5382,-.8052,.3166;-.2152,-3.3554,.34;4.8354,-1.6531,-.4799;2.9928,2.2124,.7641;-1.6337,2.9114,-.8764;2.051,4.5033,.6816;-.2738,4.8572,-.128;-1.8869,1.0306,1.4165;-2.3954,-.9938,-2.33;-4.1259,.2661,2.1392;-4.6436,-1.7832,-1.602;1.1835,-2.39,-.9625;-5.5156,-1.1456,.6392;-1.1984,-2.9532,.5933;.1905,-3.8666,1.2176;-.3206,-4.0713,-.4741;4.9686,-1.3851,-1.5317;5.1152,-2.6952,-.3226;5.4436,-1.0032,.1554; 0.4279246 0.2614687 0.1815332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.08D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 7.24D-07 NBFU= 557 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768700290611 -954.768700290603 0.000000000008 -954.768700291 2 9.508012931863e+02 -5.549197964323e+03 1.982940439543e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11447 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.62D-14 1.00D-09 XBig12= 2.94D+02 7.49D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.62D-14 1.00D-09 XBig12= 5.15D+01 1.05D+00. 111 vectors produced by pass 2 Test12= 3.62D-14 1.00D-09 XBig12= 5.07D-01 8.50D-02. 111 vectors produced by pass 3 Test12= 3.62D-14 1.00D-09 XBig12= 2.04D-03 6.18D-03. 111 vectors produced by pass 4 Test12= 3.62D-14 1.00D-09 XBig12= 4.68D-06 1.88D-04. 101 vectors produced by pass 5 Test12= 3.62D-14 1.00D-09 XBig12= 8.22D-09 8.02D-06. 45 vectors produced by pass 6 Test12= 3.62D-14 1.00D-09 XBig12= 1.23D-11 3.81D-07. 3 vectors produced by pass 7 Test12= 3.62D-14 1.00D-09 XBig12= 1.63D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.06D-14 Solved reduced A of dimension 704 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.245 11.716 317.875 -3.970 27.822 232.512 379.323 7.974 339.712 -5.873 39.268 280.493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29634.400S Fri May 6 08:44:18 2022 -19.17865 -19.17360 -19.10566 -14.38010 -14.34777 -10.28938 -10.24875 -10.24335 -10.23574 -10.21395 -10.20068 -10.19757 -10.18577 -10.18512 -10.18319 -10.17934 -10.17908 -10.17896 -10.17682 -10.17646 -10.17262 -1.10498 -1.09223 -1.05300 -0.93475 -0.90389 -0.86976 -0.85648 -0.77934 -0.76769 -0.75458 -0.73598 -0.72543 -0.69320 -0.65009 -0.64518 -0.61789 -0.60749 -0.59242 -0.58437 -0.55837 -0.54517 -0.52115 -0.50002 -0.49315 -0.48071 -0.47942 -0.47532 -0.46744 -0.45370 -0.45266 -0.44514 -0.44167 -0.42990 -0.42516 -0.41292 -0.41112 -0.39826 -0.39567 -0.39202 -0.37828 -0.37239 -0.37049 -0.36844 -0.36330 -0.34623 -0.33837 -0.31570 -0.29287 -0.27340 -0.26779 -0.26521 -0.26109 -0.24857 -0.23199 -0.05766 -0.02651 -0.01880 -0.01600 -0.00645 0.00313 0.01330 0.01516 0.02454 0.02815 0.03234 0.03363 0.04081 0.04232 0.04395 0.04558 0.05269 0.05709 0.06164 0.06485 0.06665 0.07183 0.07553 0.07730 0.08649 0.09102 0.09189 0.09720 0.09885 0.10582 0.11096 0.11556 0.11989 0.12190 0.12495 0.12883 0.13213 0.13475 0.13714 0.13893 0.14361 0.14531 0.14873 0.15414 0.15591 0.15694 0.16261 0.16438 0.16814 0.17138 0.17542 0.17886 0.18257 0.18469 0.19013 0.19287 0.19580 0.19833 0.20424 0.20568 0.20675 0.21008 0.21254 0.21589 0.21931 0.22135 0.22175 0.22291 0.22659 0.22856 0.23349 0.23406 0.23953 0.24169 0.24436 0.24647 0.25106 0.25535 0.25658 0.26073 0.26120 0.26546 0.26799 0.27191 0.27282 0.27674 0.28256 0.28584 0.29216 0.29465 0.29563 0.29901 0.30508 0.30606 0.31443 0.31678 0.32095 0.32493 0.32831 0.33253 0.33700 0.33989 0.34384 0.34799 0.35230 0.35485 0.36032 0.36461 0.36846 0.37694 0.38464 0.39278 0.39494 0.39826 0.40583 0.41381 0.42294 0.43144 0.44235 0.45345 0.45901 0.47102 0.47642 0.49013 0.49297 0.49807 0.50207 0.50927 0.51275 0.52653 0.53054 0.53744 0.54349 0.54562 0.55116 0.55289 0.55649 0.56684 0.57329 0.57574 0.58323 0.58898 0.59381 0.59679 0.60876 0.61252 0.62652 0.63161 0.63403 0.64363 0.64790 0.65401 0.65806 0.66962 0.67412 0.67744 0.68191 0.68571 0.69595 0.70090 0.70665 0.71003 0.71274 0.71497 0.72398 0.73006 0.73602 0.73683 0.74042 0.74589 0.74861 0.75096 0.75620 0.76572 0.76798 0.77113 0.78134 0.78852 0.80109 0.81154 0.82084 0.82624 0.83718 0.84093 0.84528 0.85051 0.85988 0.86550 0.87030 0.87451 0.87655 0.89406 0.90522 0.91112 0.91495 0.92644 0.93393 0.95270 0.96665 0.97103 0.98283 0.99600 1.00460 1.00895 1.01898 1.02523 1.02832 1.03543 1.04459 1.04999 1.05794 1.07009 1.07253 1.08023 1.08606 1.09813 1.11421 1.11746 1.12450 1.13423 1.14070 1.14348 1.15186 1.16912 1.18757 1.19584 1.21432 1.21914 1.25292 1.26775 1.27951 1.30624 1.31191 1.31453 1.32807 1.33276 1.34459 1.36603 1.38469 1.40075 1.41043 1.42450 1.44037 1.44685 1.46283 1.48393 1.48819 1.49367 1.50788 1.51680 1.52708 1.53046 1.53298 1.54232 1.54960 1.56065 1.56426 1.56530 1.56918 1.57601 1.57947 1.58380 1.59777 1.59957 1.60494 1.61702 1.63695 1.65336 1.66085 1.66588 1.66662 1.67684 1.68172 1.68771 1.69310 1.70510 1.72381 1.74230 1.74671 1.75100 1.75588 1.76123 1.77375 1.78062 1.79867 1.81190 1.81518 1.82628 1.84001 1.84790 1.85698 1.87484 1.89860 1.90440 1.91457 1.91724 1.91900 1.92946 1.94000 1.94468 1.95061 1.95753 1.96430 1.97524 1.97991 1.98829 1.99503 2.00222 2.01162 2.02457 2.02749 2.03894 2.04578 2.06640 2.07023 2.08198 2.09671 2.10289 2.12029 2.12600 2.13075 2.14339 2.15187 2.15805 2.18578 2.23163 2.25540 2.27114 2.28139 2.30352 2.33801 2.34026 2.35268 2.37074 2.37932 2.40535 2.41855 2.42046 2.42967 2.43492 2.44047 2.44649 2.47413 2.48865 2.49835 2.50289 2.51177 2.51875 2.54475 2.56300 2.58433 2.59577 2.60285 2.61977 2.64036 2.64923 2.65500 2.66586 2.68021 2.69524 2.69665 2.71758 2.72715 2.72955 2.74241 2.75278 2.75456 2.75906 2.77194 2.78112 2.78811 2.79594 2.80313 2.81421 2.82062 2.82660 2.82943 2.83039 2.85281 2.86689 2.87138 2.88201 2.88782 2.89797 2.90548 2.91364 2.93684 2.94350 2.94933 2.96615 2.98389 2.99267 3.01116 3.02058 3.04796 3.05829 3.08774 3.09523 3.11277 3.12967 3.14044 3.15698 3.17569 3.19306 3.21772 3.22210 3.29942 3.31912 3.32743 3.33704 3.36380 3.37474 3.38853 3.41229 3.43917 3.44476 3.51221 3.52042 3.54418 3.55459 3.59308 3.59887 3.64286 3.66500 3.67141 3.70708 3.76431 3.78142 3.78986 3.82035 3.83499 3.91031 3.95545 3.98566 3.99757 4.02984 4.03649 4.03856 4.08162 4.12384 4.14122 4.17138 4.17390 4.19316 4.24646 4.28588 4.40087 4.68856 4.84039 4.84333 4.85301 4.94615 5.01879 5.14431 5.23849 5.27258 5.46196 5.47905 5.73019 5.81582 5.88978 23.61377 23.64389 23.85966 23.92065 23.94051 23.94996 23.95637 23.96010 23.96964 23.98620 24.05955 24.07739 24.09123 24.10178 24.18471 24.19633 35.55837 35.62064 49.91389 49.99878 50.04671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.038033 0.052305 -0.319613 -0.090988 -0.317069 0.916173 -0.629701 -0.228856 0.634409 -0.089088 -0.471421 -0.105183 0.077682 -0.659859 -0.177047 -0.268231 -0.315399 -0.169694 -0.172221 -0.312792 -0.254127 0.164498 0.174394 0.164101 0.166631 0.180594 0.158634 0.162307 0.162081 0.323068 0.157686 0.183755 0.184065 0.169652 0.168196 0.177531 0.165494 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N C C C C C C C C C C C C C C C C 0.038033 0.052305 -0.319613 0.232081 -0.317069 0.916173 -0.629701 -0.064358 0.634409 0.085306 -0.307320 0.061448 0.077682 -0.659859 0.003547 -0.109597 -0.153092 -0.007613 -0.014534 0.224679 0.257095 0.00000 1.25913068e-01 -5.34598878e-01 -1.31319881e+00 3.56245259e+02 1.17157114e+01 3.17875420e+02 -3.97043224e+00 2.78222715e+01 2.32511605e+02 -6.6272 -2.5293 -0.0009 0.0003 0.0007 7.9734 18.8716 24.6441 41.9145 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6615 23.5368 41.8961 57.4372 65.6080 72.0895 90.0123 99.7865 111.4614 119.3316 170.9231 185.0289 193.5224 224.3961 236.8101 265.9468 302.8012 320.6833 337.9703 364.6506 374.0713 422.2996 441.8179 452.0158 469.5632 502.7804 535.1484 580.6463 602.4509 622.1686 637.6454 659.0074 680.3232 701.5109 756.4386 763.1407 773.0405 782.6561 807.1561 836.9513 855.9114 871.1506 890.3631 902.6688 913.5562 972.5850 984.1068 987.4842 1000.8993 1004.4459 1013.1946 1042.0670 1052.6262 1058.2313 1093.7935 1101.0885 1130.4174 1145.5733 1173.0732 1176.8992 1182.0461 1186.4139 1190.6908 1205.5444 1210.7780 1238.2332 1268.3123 1296.4011 1321.3839 1333.4754 1348.4176 1349.1952 1450.6218 1463.5279 1470.6131 1473.3031 1474.1503 1481.6335 1489.4357 1491.7553 1508.3081 1515.8057 1571.6651 1607.8574 1624.1732 1634.0440 1636.9673 1655.0352 1664.3056 3024.3411 3035.7949 3096.1253 3098.1876 3136.7274 3142.8415 3166.3615 3173.2144 3174.5165 3184.9500 3185.8258 3193.2698 3195.3107 3199.8440 3203.4345 3619.2840 5.0047 4.4420 4.0820 4.6188 4.2060 3.5477 2.6329 3.7834 1.4376 2.1775 4.1520 1.6127 3.8173 4.3459 4.7239 4.4250 6.7835 4.8491 6.1729 4.9460 5.2435 2.9559 1.7546 3.1853 2.8855 3.0663 4.2845 6.4522 5.5562 5.5755 6.0196 5.7823 5.1001 2.0917 3.3592 1.7211 1.9693 4.6647 3.2974 1.2557 4.3964 4.8219 1.6755 5.0460 1.5589 1.4930 1.3587 3.9013 1.2861 1.3207 6.1294 2.1005 5.5044 2.9067 3.9302 1.5116 1.8522 1.2948 1.2651 1.1190 1.1038 1.2554 1.6854 2.2018 1.6345 3.8827 2.4389 1.7165 4.2148 4.2358 2.5268 1.9317 1.1995 1.1492 1.0459 1.0755 2.1510 2.2882 1.0538 1.0719 2.3659 2.3975 2.0533 6.0889 5.8897 6.1546 6.8470 10.3733 8.5389 1.0303 1.0364 1.1030 1.1086 1.1043 1.1031 1.0864 1.0873 1.0899 1.0908 1.0933 1.0969 1.0939 1.0974 1.0944 1.0795 0.0010 0.0014 0.0042 0.0090 0.0107 0.0109 0.0126 0.0222 0.0105 0.0183 0.0715 0.0325 0.0842 0.1289 0.1561 0.1844 0.3665 0.2938 0.4154 0.3875 0.4323 0.3106 0.2018 0.3835 0.3749 0.4567 0.7229 1.2817 1.1882 1.2716 1.4420 1.4795 1.3908 0.6065 1.1325 0.5906 0.6934 1.6835 1.2657 0.5182 1.8976 2.1560 0.7826 2.4224 0.7665 0.8321 0.7753 2.2414 0.7591 0.7851 3.7073 1.3439 3.5934 1.9178 2.7703 1.0798 1.3945 1.0011 1.0257 0.9132 0.9087 1.0411 1.4078 1.8854 1.4118 3.5074 2.3115 1.6997 4.3360 4.4376 2.7069 2.0717 1.4872 1.4503 1.3328 1.3754 2.7541 2.9596 1.3773 1.4053 3.1712 3.2456 2.9883 9.2744 9.1540 9.6823 10.8101 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Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_Z/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction metominostrobin_Z CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1660.7219620754 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0373602830 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.738642 0.000000 3.237750 3.659826 0.000000 3.171118 2.870928 2.269642 0.000000 3.887286 1.393713 3.405088 3.085924 0.000000 2.375940 3.614355 2.983538 3.599721 2.362449 0.000000 1.384191 4.692777 3.340637 3.870114 3.552402 1.400961 0.000000 3.651923 4.243405 3.975296 4.868888 2.908212 1.401853 2.406324 0.000000 2.781784 2.239666 2.373466 2.446170 1.282187 1.480568 2.499281 2.514144 0.000000 2.418657 5.973646 4.486299 5.238634 4.735545 2.435737 1.391545 2.791932 3.786274 0.000000 4.156701 5.621440 4.973199 6.013178 4.265902 2.426886 2.776570 1.390535 3.789762 2.417431 0.000000 3.677307 6.358814 5.182975 6.165046 5.017885 2.804436 2.402474 2.413564 4.284815 1.391822 1.396622 0.000000 1.385521 5.736912 3.432379 3.606332 5.044688 3.504579 2.413496 4.718608 3.844152 3.047693 5.075023 4.386942 0.000000 2.787563 2.716018 1.234893 1.336156 2.490882 2.562681 3.046215 3.740710 1.521687 4.383430 4.888317 5.146381 3.358070 0.000000 2.443220 6.337844 3.324756 4.259924 5.635117 3.891033 2.906450 4.901500 4.357588 3.255885 5.118226 4.410358 1.393401 3.736355 0.000000 2.353252 6.425820 4.413799 4.002014 5.910649 4.686593 3.618353 5.963079 4.816790 4.205306 6.340867 5.590058 1.393856 4.193899 2.427165 0.000000 3.693450 7.486069 4.257648 5.135492 6.911524 5.274648 4.289503 6.267324 5.637699 4.511391 6.424259 5.636046 2.400854 4.802619 1.394654 2.787346 0.000000 3.636709 7.556990 5.145594 4.922052 7.134294 5.882133 4.798844 7.123010 5.995742 5.236587 7.430127 6.596838 2.405106 5.161905 2.796212 1.392586 2.411000 0.000000 4.163946 8.037764 5.086980 5.430169 7.578322 6.133416 5.074823 7.259454 6.351233 5.368371 7.472172 6.622048 2.781640 5.428464 2.425174 2.419673 1.394786 1.396151 0.000000 4.019806 4.101006 2.803813 1.457014 4.499000 4.857170 4.917302 6.140260 3.818986 6.202362 7.210833 7.235354 3.968853 2.442886 4.441431 4.056231 4.942065 4.597651 5.019192 0.000000 5.988611 1.435358 5.051855 4.230218 2.311302 4.670767 5.838246 5.012432 3.476668 7.029658 6.353502 7.246828 7.078659 4.147587 7.723826 7.735675 8.902211 8.909031 9.445526 5.392435 0.000000 4.517274 3.912228 4.266363 5.134655 2.686877 2.145857 3.385971 1.083274 2.714776 3.875097 2.152274 3.398417 5.606164 4.009710 5.772944 6.827998 7.119042 7.992229 8.125392 6.439747 4.459195 0.000000 2.653507 6.824114 5.092496 5.736744 5.649380 3.408829 2.142458 3.875142 4.641254 1.083423 3.407055 2.162382 2.891509 5.032044 3.091722 3.847554 4.144987 4.736617 4.865477 6.539465 7.927287 4.958298 0.000000 5.240308 6.286164 5.846249 6.970962 4.955556 3.406316 3.860456 2.146712 4.658990 3.399659 1.083902 2.155707 6.141021 5.810659 6.106090 7.414433 7.372205 8.481810 8.469487 8.186031 6.855864 2.478331 4.305713 0.000000 4.557510 7.432138 6.165832 7.204013 6.080834 3.888624 3.384356 3.397097 5.368971 2.145175 2.156466 1.084190 5.112162 6.196437 5.031473 6.247261 6.122171 7.151939 7.102516 8.226079 8.283213 4.296720 2.489048 2.487133 0.000000 2.708309 6.132197 3.025159 4.452698 5.328903 3.428656 2.644871 4.224959 4.062983 2.888208 4.380879 3.795249 2.154354 3.620818 1.082156 3.406850 2.157546 3.878201 3.407274 4.815590 7.482499 5.062962 2.976486 5.301653 4.430677 0.000000 2.541826 6.281813 4.901296 4.004684 5.817964 4.861937 3.878540 6.164501 4.880286 4.545575 6.609278 5.916138 2.142527 4.412227 3.399603 1.083817 3.870937 2.165697 3.410504 4.178355 7.492744 6.991742 4.235978 7.684915 6.601743 4.288668 0.000000 4.578260 8.114779 4.659852 5.875233 7.539876 5.850462 4.961926 6.696539 6.263434 5.056178 6.769041 6.010770 3.381350 5.413704 2.142939 3.871826 1.084518 3.396364 2.154021 5.625493 9.531422 7.506941 4.722545 7.631039 6.407546 2.473797 4.955353 0.000000 4.496335 8.234551 6.052953 5.544636 7.903213 6.805236 5.732436 8.078374 6.832372 6.175133 8.404210 7.552280 3.386489 5.977464 3.880712 2.144704 3.396638 1.084516 2.156003 5.084680 9.546097 8.937411 5.623635 9.463261 8.084681 4.962671 2.491552 4.296998 0.000000 3.408502 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1.093701 5.418160 6.709093 7.324903 8.590919 8.839142 5.323247 5.246403 6.046463 5.971533 2.814126 6.348050 1.775628 0.000000 4.525815 4.538716 3.850473 2.076918 5.052753 5.580852 5.571111 6.903324 4.514373 6.853309 7.975362 7.952193 4.481440 3.311824 5.150680 4.254038 5.566354 4.750894 5.392711 1.089253 5.694902 7.210839 7.116563 8.971330 8.935353 5.661926 4.149732 6.334337 5.019628 2.308188 6.065312 1.777699 1.779066 0.000000 6.034924 2.089483 5.675913 4.619458 2.592336 4.838112 5.911517 5.173699 3.794040 7.045144 6.432380 7.267872 7.221575 4.641965 8.017937 7.792528 9.235598 9.038880 9.702186 5.852963 1.093606 4.702801 7.904460 6.934271 8.271593 7.843838 7.417430 9.945479 9.620739 3.957363 10.709303 6.708693 6.045458 6.025778 0.000000 6.680714 2.017894 5.469358 4.469804 3.222525 5.565157 6.676869 6.002527 4.248745 7.930908 7.366119 8.227721 7.664287 4.608346 8.301077 8.216462 9.389377 9.311191 9.857487 5.411871 1.090457 5.456203 8.791481 7.887750 9.280023 8.120114 7.958229 10.011446 9.884543 3.995106 10.786172 6.384916 5.291297 5.609335 1.788852 0.000000 6.466866 2.088891 5.338836 4.949272 2.589892 4.795832 6.094698 4.840739 3.784396 7.178639 6.140775 7.194602 7.579451 4.604564 8.093003 8.380187 9.310469 9.556246 9.985110 6.130985 1.093544 4.088636 8.153400 6.489068 8.192286 7.711251 8.223528 9.855085 10.268849 4.617475 10.970833 6.936164 6.076433 6.560154 1.793811 1.788651 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 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0.4279246 0.2614687 0.1815332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.08D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 7.24D-07 NBFU= 557 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768700290550 -954.768700291 1 9.508012931220e+02 -5.549197963973e+03 1.982940439257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT264S Fri May 6 08:44:53 2022 -19.17865 -19.17360 -19.10566 -14.38010 -14.34777 -10.28938 -10.24875 -10.24335 -10.23574 -10.21395 -10.20068 -10.19757 -10.18577 -10.18512 -10.18319 -10.17934 -10.17908 -10.17896 -10.17682 -10.17646 -10.17262 -1.10498 -1.09223 -1.05300 -0.93475 -0.90389 -0.86976 -0.85648 -0.77934 -0.76769 -0.75458 -0.73598 -0.72543 -0.69320 -0.65009 -0.64518 -0.61789 -0.60749 -0.59242 -0.58437 -0.55837 -0.54517 -0.52115 -0.50002 -0.49315 -0.48071 -0.47942 -0.47532 -0.46744 -0.45370 -0.45266 -0.44514 -0.44167 -0.42990 -0.42516 -0.41292 -0.41112 -0.39826 -0.39567 -0.39202 -0.37828 -0.37239 -0.37049 -0.36844 -0.36330 -0.34623 -0.33837 -0.31570 -0.29287 -0.27340 -0.26779 -0.26521 -0.26109 -0.24857 -0.23199 -0.05766 -0.02651 -0.01880 -0.01600 -0.00645 0.00313 0.01330 0.01516 0.02454 0.02815 0.03234 0.03363 0.04081 0.04232 0.04395 0.04558 0.05269 0.05709 0.06164 0.06485 0.06665 0.07183 0.07553 0.07730 0.08649 0.09102 0.09189 0.09720 0.09885 0.10582 0.11096 0.11556 0.11989 0.12190 0.12495 0.12883 0.13213 0.13475 0.13714 0.13893 0.14361 0.14531 0.14873 0.15414 0.15591 0.15694 0.16261 0.16438 0.16814 0.17138 0.17542 0.17886 0.18257 0.18469 0.19013 0.19287 0.19580 0.19833 0.20424 0.20568 0.20675 0.21008 0.21254 0.21589 0.21931 0.22135 0.22175 0.22291 0.22659 0.22856 0.23349 0.23406 0.23953 0.24169 0.24436 0.24647 0.25106 0.25535 0.25658 0.26073 0.26120 0.26546 0.26799 0.27191 0.27282 0.27674 0.28256 0.28584 0.29216 0.29465 0.29563 0.29901 0.30508 0.30606 0.31443 0.31678 0.32095 0.32493 0.32831 0.33253 0.33700 0.33989 0.34384 0.34799 0.35230 0.35485 0.36032 0.36461 0.36846 0.37694 0.38464 0.39278 0.39494 0.39826 0.40583 0.41381 0.42294 0.43144 0.44235 0.45345 0.45901 0.47102 0.47642 0.49013 0.49297 0.49807 0.50207 0.50927 0.51275 0.52653 0.53054 0.53744 0.54349 0.54562 0.55116 0.55289 0.55649 0.56684 0.57329 0.57574 0.58323 0.58898 0.59381 0.59679 0.60876 0.61252 0.62652 0.63161 0.63403 0.64363 0.64790 0.65401 0.65806 0.66962 0.67412 0.67744 0.68191 0.68571 0.69595 0.70090 0.70665 0.71003 0.71274 0.71497 0.72398 0.73006 0.73602 0.73683 0.74042 0.74589 0.74861 0.75096 0.75620 0.76572 0.76798 0.77113 0.78134 0.78852 0.80109 0.81154 0.82084 0.82624 0.83718 0.84093 0.84528 0.85051 0.85988 0.86550 0.87030 0.87451 0.87655 0.89406 0.90522 0.91112 0.91495 0.92644 0.93393 0.95270 0.96665 0.97103 0.98283 0.99600 1.00460 1.00895 1.01898 1.02523 1.02832 1.03543 1.04459 1.04999 1.05794 1.07009 1.07253 1.08023 1.08606 1.09813 1.11421 1.11746 1.12450 1.13423 1.14070 1.14348 1.15186 1.16912 1.18757 1.19584 1.21432 1.21914 1.25292 1.26775 1.27951 1.30624 1.31191 1.31453 1.32807 1.33276 1.34459 1.36603 1.38469 1.40075 1.41043 1.42450 1.44037 1.44685 1.46283 1.48393 1.48819 1.49367 1.50788 1.51680 1.52708 1.53046 1.53298 1.54232 1.54960 1.56065 1.56426 1.56530 1.56918 1.57601 1.57947 1.58380 1.59777 1.59957 1.60494 1.61702 1.63695 1.65336 1.66085 1.66588 1.66662 1.67684 1.68172 1.68771 1.69310 1.70510 1.72381 1.74230 1.74671 1.75100 1.75588 1.76123 1.77375 1.78062 1.79867 1.81190 1.81518 1.82628 1.84001 1.84790 1.85698 1.87484 1.89860 1.90440 1.91457 1.91724 1.91900 1.92946 1.94000 1.94468 1.95061 1.95753 1.96430 1.97524 1.97991 1.98829 1.99503 2.00222 2.01162 2.02457 2.02749 2.03894 2.04578 2.06640 2.07023 2.08198 2.09671 2.10289 2.12029 2.12600 2.13075 2.14339 2.15187 2.15805 2.18578 2.23163 2.25540 2.27114 2.28139 2.30352 2.33801 2.34026 2.35268 2.37074 2.37932 2.40535 2.41855 2.42046 2.42967 2.43492 2.44047 2.44649 2.47413 2.48865 2.49835 2.50289 2.51177 2.51875 2.54475 2.56300 2.58433 2.59577 2.60285 2.61977 2.64036 2.64923 2.65500 2.66586 2.68021 2.69524 2.69665 2.71758 2.72715 2.72955 2.74241 2.75278 2.75456 2.75906 2.77194 2.78112 2.78811 2.79594 2.80313 2.81421 2.82062 2.82660 2.82943 2.83039 2.85281 2.86689 2.87138 2.88201 2.88782 2.89797 2.90548 2.91364 2.93684 2.94350 2.94933 2.96615 2.98389 2.99267 3.01116 3.02058 3.04796 3.05829 3.08774 3.09523 3.11277 3.12967 3.14044 3.15698 3.17569 3.19306 3.21772 3.22210 3.29942 3.31912 3.32743 3.33704 3.36380 3.37474 3.38853 3.41229 3.43917 3.44476 3.51221 3.52042 3.54418 3.55459 3.59308 3.59887 3.64286 3.66500 3.67141 3.70708 3.76431 3.78142 3.78986 3.82035 3.83499 3.91031 3.95545 3.98566 3.99757 4.02984 4.03649 4.03856 4.08162 4.12384 4.14122 4.17138 4.17390 4.19316 4.24646 4.28588 4.40087 4.68856 4.84039 4.84333 4.85301 4.94615 5.01879 5.14431 5.23849 5.27258 5.46196 5.47905 5.73019 5.81582 5.88978 23.61377 23.64389 23.85966 23.92065 23.94051 23.94996 23.95637 23.96010 23.96964 23.98620 24.05955 24.07739 24.09123 24.10178 24.18471 24.19633 35.55837 35.62064 49.91389 49.99878 50.04671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.038033 0.052305 -0.319613 -0.090988 -0.317069 0.916173 -0.629701 -0.228856 0.634409 -0.089088 -0.471421 -0.105183 0.077682 -0.659859 -0.177047 -0.268231 -0.315399 -0.169694 -0.172221 -0.312792 -0.254127 0.164498 0.174394 0.164101 0.166631 0.180594 0.158634 0.162307 0.162081 0.323068 0.157686 0.183755 0.184065 0.169652 0.168196 0.177531 0.165494 0.00000 0.3200 -1.3588 -3.3378 3.6180 -102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928 7.7177 10.4036 -18.1214 -2.7856 -2.0921 10.2928 71.6111 -11.4101 -18.8057 21.8586 -51.7907 4.1197 -4.5369 -13.8781 -8.2677 8.3602 -4183.5080 -2465.1319 -587.0661 -83.4385 -72.5554 -51.4751 41.5026 -19.3343 36.6302 -1185.6269 -852.7332 -589.2209 77.5419 29.3509 -15.2565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-06T00:00:00.000 0 Wavefunction metominostrobin_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7687003 RMSD=6.924e-09 Dipole=0.1897077,-0.1444242,-1.4033153 Quadrupole=2.8681287,2.7515976,-5.6197263,-1.8833529,-9.5898228,-9.1214764 PG=C01 [X(C16H16N2O3)] 0 -0.2784851703 -1.0982297856 -0.6095954516 0 0.1327193077 3.5625031105 -1.3600686053 0 1.0955103547 1.175217069 1.2415123238 0 1.8055407184 1.2727147722 -0.9120027624 0 -0.9214348774 2.7122946956 -1.0309194448 0 -1.6157773472 0.742878577 0.0738216425 0 -1.4253066445 -0.6439692075 0.018444068 0 -2.8256760043 1.2275924854 0.589950616 0 -0.5534945911 1.6615821457 -0.394816492 0 -2.3998601777 -1.5290383021 0.4693269383 0 -3.8051193925 0.3518027116 1.0452215305 0 -3.5895575974 -1.0269223993 0.9886220873 0 0.5786342746 -1.989025728 0.0161010625 0 0.8722315331 1.3560955894 0.0405170038 0 0.6638866099 -2.1175457722 1.4009409105 0 1.422276772 -2.7100039731 -0.8272797722 0 1.6058832428 -2.9937027281 1.9395051187 0 2.3623396828 -3.5760070942 -0.2744542779 0 2.4569271502 -3.7244527653 1.1105564027 0 3.1895815526 0.934342966 -0.6073290052 0 -0.3759360288 4.7137190045 -2.0501577852 0 -2.9773895204 2.2985789187 0.6487233177 0 -2.2222503944 -2.5956000788 0.4007302835 0 -4.7308839122 0.7422082941 1.4518991597 0 -4.3509678361 -1.7132644483 1.3416891434 0 0.0196526886 -1.535136603 2.046560639 0 1.3346462783 -2.5795971498 -1.8996480763 0 1.6776768095 -3.0936084015 3.0170222478 0 3.0198348984 -4.1372921176 -0.9293083564 0 1.5476567093 1.4924076756 -1.8632661198 0 3.1881260705 -4.4005225602 1.5388962839 0 3.2340706582 0.009914593 -0.0276714615 0 3.6726758376 1.73050853 -0.0338112335 0 3.7246789828 0.7942330467 -1.5456844667 0 -0.8694265985 4.4197951856 -2.9807761977 0 0.4992563893 5.3260031681 -2.2698022579 0 -1.0702119668 5.2694128817 -1.4137426904 Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-1.0982,-.6096;.1327,3.5625,-1.3601;1.0955,1.1752,1.2415;1.8055,1.2727,-.912;-.9214,2.7123,-1.0309;-1.6158,.7429,.0738;-1.4253,-.644,.0184;-2.8257,1.2276,.59;-.5535,1.6616,-.3948;-2.3999,-1.529,.4693;-3.8051,.3518,1.0452;-3.5896,-1.0269,.9886;.5786,-1.989,.0161;.8722,1.3561,.0405;.6639,-2.1175,1.4009;1.4223,-2.71,-.8273;1.6059,-2.9937,1.9395;2.3623,-3.576,-.2745;2.4569,-3.7245,1.1106;3.1896,.9343,-.6073;-.3759,4.7137,-2.0502;-2.9774,2.2986,.6487;-2.2222,-2.5956,.4007;-4.7309,.7422,1.4519;-4.351,-1.7133,1.3417;.0197,-1.5351,2.0466;1.3346,-2.5796,-1.8996;1.6777,-3.0936,3.017;3.0198,-4.1373,-.9293;1.5477,1.4924,-1.8633;3.1881,-4.4005,1.5389;3.2341,.0099,-.0277;3.6727,1.7305,-.0338;3.7247,.7942,-1.5457;-.8694,4.4198,-2.9808;.4993,5.326,-2.2698;-1.0702,5.2694,-1.4137; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_Z/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum metominostrobin_Z CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 579 A 558 A 558 884 579 75 75 1660.7219620754 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0373602830 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.738642 0.000000 3.237750 3.659826 0.000000 3.171118 2.870928 2.269642 0.000000 3.887286 1.393713 3.405088 3.085924 0.000000 2.375940 3.614355 2.983538 3.599721 2.362449 0.000000 1.384191 4.692777 3.340637 3.870114 3.552402 1.400961 0.000000 3.651923 4.243405 3.975296 4.868888 2.908212 1.401853 2.406324 0.000000 2.781784 2.239666 2.373466 2.446170 1.282187 1.480568 2.499281 2.514144 0.000000 2.418657 5.973646 4.486299 5.238634 4.735545 2.435737 1.391545 2.791932 3.786274 0.000000 4.156701 5.621440 4.973199 6.013178 4.265902 2.426886 2.776570 1.390535 3.789762 2.417431 0.000000 3.677307 6.358814 5.182975 6.165046 5.017885 2.804436 2.402474 2.413564 4.284815 1.391822 1.396622 0.000000 1.385521 5.736912 3.432379 3.606332 5.044688 3.504579 2.413496 4.718608 3.844152 3.047693 5.075023 4.386942 0.000000 2.787563 2.716018 1.234893 1.336156 2.490882 2.562681 3.046215 3.740710 1.521687 4.383430 4.888317 5.146381 3.358070 0.000000 2.443220 6.337844 3.324756 4.259924 5.635117 3.891033 2.906450 4.901500 4.357588 3.255885 5.118226 4.410358 1.393401 3.736355 0.000000 2.353252 6.425820 4.413799 4.002014 5.910649 4.686593 3.618353 5.963079 4.816790 4.205306 6.340867 5.590058 1.393856 4.193899 2.427165 0.000000 3.693450 7.486069 4.257648 5.135492 6.911524 5.274648 4.289503 6.267324 5.637699 4.511391 6.424259 5.636046 2.400854 4.802619 1.394654 2.787346 0.000000 3.636709 7.556990 5.145594 4.922052 7.134294 5.882133 4.798844 7.123010 5.995742 5.236587 7.430127 6.596838 2.405106 5.161905 2.796212 1.392586 2.411000 0.000000 4.163946 8.037764 5.086980 5.430169 7.578322 6.133416 5.074823 7.259454 6.351233 5.368371 7.472172 6.622048 2.781640 5.428464 2.425174 2.419673 1.394786 1.396151 0.000000 4.019806 4.101006 2.803813 1.457014 4.499000 4.857170 4.917302 6.140260 3.818986 6.202362 7.210833 7.235354 3.968853 2.442886 4.441431 4.056231 4.942065 4.597651 5.019192 0.000000 5.988611 1.435358 5.051855 4.230218 2.311302 4.670767 5.838246 5.012432 3.476668 7.029658 6.353502 7.246828 7.078659 4.147587 7.723826 7.735675 8.902211 8.909031 9.445526 5.392435 0.000000 4.517274 3.912228 4.266363 5.134655 2.686877 2.145857 3.385971 1.083274 2.714776 3.875097 2.152274 3.398417 5.606164 4.009710 5.772944 6.827998 7.119042 7.992229 8.125392 6.439747 4.459195 0.000000 2.653507 6.824114 5.092496 5.736744 5.649380 3.408829 2.142458 3.875142 4.641254 1.083423 3.407055 2.162382 2.891509 5.032044 3.091722 3.847554 4.144987 4.736617 4.865477 6.539465 7.927287 4.958298 0.000000 5.240308 6.286164 5.846249 6.970962 4.955556 3.406316 3.860456 2.146712 4.658990 3.399659 1.083902 2.155707 6.141021 5.810659 6.106090 7.414433 7.372205 8.481810 8.469487 8.186031 6.855864 2.478331 4.305713 0.000000 4.557510 7.432138 6.165832 7.204013 6.080834 3.888624 3.384356 3.397097 5.368971 2.145175 2.156466 1.084190 5.112162 6.196437 5.031473 6.247261 6.122171 7.151939 7.102516 8.226079 8.283213 4.296720 2.489048 2.487133 0.000000 2.708309 6.132197 3.025159 4.452698 5.328903 3.428656 2.644871 4.224959 4.062983 2.888208 4.380879 3.795249 2.154354 3.620818 1.082156 3.406850 2.157546 3.878201 3.407274 4.815590 7.482499 5.062962 2.976486 5.301653 4.430677 0.000000 2.541826 6.281813 4.901296 4.004684 5.817964 4.861937 3.878540 6.164501 4.880286 4.545575 6.609278 5.916138 2.142527 4.412227 3.399603 1.083817 3.870937 2.165697 3.410504 4.178355 7.492744 6.991742 4.235978 7.684915 6.601743 4.288668 0.000000 4.578260 8.114779 4.659852 5.875233 7.539876 5.850462 4.961926 6.696539 6.263434 5.056178 6.769041 6.010770 3.381350 5.413704 2.142939 3.871826 1.084518 3.396364 2.154021 5.625493 9.531422 7.506941 4.722545 7.631039 6.407546 2.473797 4.955353 0.000000 4.496335 8.234551 6.052953 5.544636 7.903213 6.805236 5.732436 8.078374 6.832372 6.175133 8.404210 7.552280 3.386489 5.977464 3.880712 2.144704 3.396638 1.084516 2.156003 5.084680 9.546097 8.937411 5.623635 9.463261 8.084681 4.962671 2.491552 4.296998 0.000000 3.408502 2.557450 3.153521 1.009788 2.877036 3.784365 4.116242 5.021398 2.569008 5.491176 6.197781 6.393064 4.073255 2.024641 4.946500 4.330041 5.881296 5.373719 6.073387 2.141199 3.756592 5.237943 6.004139 7.139551 7.439210 5.175671 4.077735 6.698184 5.893480 0.000000 5.247718 9.008290 5.962915 6.332777 8.607242 7.188776 6.140621 8.291079 7.381604 6.372989 8.469580 7.590848 3.865704 6.383350 3.406288 3.402185 2.154790 2.156383 1.084065 5.750398 10.423687 9.147893 5.815956 9.442773 8.006134 4.302021 4.309843 2.484822 2.487900 6.999463 0.000000 3.728896 4.900464 2.746306 2.101762 5.057429 4.905972 4.705262 6.211660 4.148307 5.861447 7.128687 6.976373 3.324007 2.719400 3.629444 3.364510 3.942397 3.698601 3.980580 1.092039 6.264852 6.654151 6.061656 8.134241 7.897930 4.125785 3.717214 4.617832 4.249491 2.900204 4.680620 0.000000 4.893359 4.200768 2.928580 2.113525 4.802497 5.380960 5.624082 6.547563 4.242121 6.910390 7.680011 7.835102 4.838442 2.826340 5.091056 5.041036 5.521212 5.471197 5.704755 1.093701 5.418160 6.709093 7.324903 8.590919 8.839142 5.323247 5.246403 6.046463 5.971533 2.814126 6.348050 1.775628 0.000000 4.525815 4.538716 3.850473 2.076918 5.052753 5.580852 5.571111 6.903324 4.514373 6.853309 7.975362 7.952193 4.481440 3.311824 5.150680 4.254038 5.566354 4.750894 5.392711 1.089253 5.694902 7.210839 7.116563 8.971330 8.935353 5.661926 4.149732 6.334337 5.019628 2.308188 6.065312 1.777699 1.779066 0.000000 6.034924 2.089483 5.675913 4.619458 2.592336 4.838112 5.911517 5.173699 3.794040 7.045144 6.432380 7.267872 7.221575 4.641965 8.017937 7.792528 9.235598 9.038880 9.702186 5.852963 1.093606 4.702801 7.904460 6.934271 8.271593 7.843838 7.417430 9.945479 9.620739 3.957363 10.709303 6.708693 6.045458 6.025778 0.000000 6.680714 2.017894 5.469358 4.469804 3.222525 5.565157 6.676869 6.002527 4.248745 7.930908 7.366119 8.227721 7.664287 4.608346 8.301077 8.216462 9.389377 9.311191 9.857487 5.411871 1.090457 5.456203 8.791481 7.887750 9.280023 8.120114 7.958229 10.011446 9.884543 3.995106 10.786172 6.384916 5.291297 5.609335 1.788852 0.000000 6.466866 2.088891 5.338836 4.949272 2.589892 4.795832 6.094698 4.840739 3.784396 7.178639 6.140775 7.194602 7.579451 4.604564 8.093003 8.380187 9.310469 9.556246 9.985110 6.130985 1.093544 4.088636 8.153400 6.489068 8.192286 7.711251 8.223528 9.855085 10.268849 4.617475 10.970833 6.936164 6.076433 6.560154 1.793811 1.788651 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7671,.4051,-.9688;3.4514,-1.5739,-.1074;.3437,-.988,1.7346;.6699,-2.2847,-.0995;2.9979,-.2664,-.2727;1.2242,1.2708,-.0043;-.0816,1.4946,-.4598;1.9864,2.3763,.3984;1.7688,-.1047,.0547;-.6241,2.7752,-.5079;1.453,3.6598,.3564;.1456,3.858,-.0929;-2.03,.0711,-.5071;.8676,-1.1854,.6339;-2.4986,.4315,.7547;-2.794,-.7252,-1.3586;-3.7594,-.0093,1.1564;-4.0482,-1.1631,-.9408;-4.5382,-.8052,.3166;-.2152,-3.3554,.34;4.8354,-1.6531,-.4799;2.9928,2.2124,.7641;-1.6337,2.9114,-.8764;2.051,4.5033,.6816;-.2738,4.8572,-.128;-1.8869,1.0306,1.4165;-2.3954,-.9938,-2.33;-4.1259,.2661,2.1392;-4.6436,-1.7832,-1.602;1.1835,-2.39,-.9625;-5.5156,-1.1456,.6392;-1.1984,-2.9532,.5933;.1905,-3.8666,1.2176;-.3206,-4.0713,-.4741;4.9686,-1.3851,-1.5317;5.1152,-2.6952,-.3226;5.4436,-1.0032,.1554; 0.4279246 0.2614687 0.1815332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 558 RedAO= T EigKep= 1.08D-06 NBF= 558 NBsUse= 557 1.00D-06 EigRej= 7.24D-07 NBFU= 557 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= 576 576 576 576 576 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.768700290548 -954.768700291 1 9.508012931220e+02 -5.549197963973e+03 1.982940439257e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323939300 LenY= 11323603480 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1036 302.14 0.1536 0.000 75 76 0.69411 -954.617896755 2 Singlet-A 4.5454 272.77 0.0891 0.000 70 76 -0.23811 71 76 -0.37730 72 76 -0.19633 74 76 0.46980 3 Singlet-A 4.7044 263.55 0.1999 0.000 70 76 0.20771 71 76 0.31995 72 76 0.20239 73 76 -0.13314 74 76 0.47049 75 77 0.22346 4 Singlet-A 4.8035 258.11 0.0331 0.000 70 76 -0.12637 71 76 -0.25211 72 76 0.19772 73 76 -0.31439 74 76 -0.17270 75 77 0.45548 5 Singlet-A 4.9041 252.82 0.0174 0.000 71 76 -0.13929 72 76 0.49009 73 80 0.10585 74 77 0.18305 75 77 -0.34372 75 78 -0.10165 75 79 0.18446 6 Singlet-A 4.9626 249.84 0.0033 0.000 70 76 -0.27832 71 76 0.14318 72 76 0.19123 73 76 0.52671 75 77 0.26266 7 Singlet-A 5.0602 245.02 0.0187 0.000 70 76 0.13258 74 77 0.17501 75 78 0.58188 75 79 0.29194 8 Singlet-A 5.0841 243.87 0.1151 0.000 70 76 0.41253 71 76 -0.24147 73 76 0.17550 73 80 0.10252 75 77 0.16549 75 78 -0.29054 75 79 0.29108 9 Singlet-A 5.1662 239.99 0.0317 0.000 70 76 -0.28525 71 76 0.24441 72 76 -0.22917 73 76 -0.23138 73 80 0.13505 75 78 -0.14269 75 79 0.43443 10 Singlet-A 5.4220 228.67 0.1174 0.000 69 76 -0.11255 72 76 -0.10193 74 77 0.48957 74 78 0.29181 74 79 0.15721 75 78 -0.14345 75 79 -0.13151 75 80 0.11618 PT12612.800S Fri May 6 09:11:14 2022 -19.17865 -19.17360 -19.10566 -14.38010 -14.34777 -10.28938 -10.24875 -10.24335 -10.23574 -10.21395 -10.20068 -10.19757 -10.18577 -10.18512 -10.18319 -10.17934 -10.17908 -10.17896 -10.17682 -10.17646 -10.17262 -1.10498 -1.09223 -1.05300 -0.93475 -0.90389 -0.86976 -0.85648 -0.77934 -0.76769 -0.75458 -0.73598 -0.72543 -0.69320 -0.65009 -0.64518 -0.61789 -0.60749 -0.59242 -0.58437 -0.55837 -0.54517 -0.52115 -0.50002 -0.49315 -0.48071 -0.47942 -0.47532 -0.46744 -0.45370 -0.45266 -0.44514 -0.44167 -0.42990 -0.42516 -0.41292 -0.41112 -0.39826 -0.39567 -0.39202 -0.37828 -0.37239 -0.37049 -0.36844 -0.36330 -0.34623 -0.33837 -0.31570 -0.29287 -0.27340 -0.26779 -0.26521 -0.26109 -0.24857 -0.23199 -0.05766 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1.52708 1.53046 1.53298 1.54232 1.54960 1.56065 1.56426 1.56530 1.56918 1.57601 1.57947 1.58380 1.59777 1.59957 1.60494 1.61702 1.63695 1.65336 1.66085 1.66588 1.66662 1.67684 1.68172 1.68771 1.69310 1.70510 1.72381 1.74230 1.74671 1.75100 1.75588 1.76123 1.77375 1.78062 1.79867 1.81190 1.81518 1.82628 1.84001 1.84790 1.85698 1.87484 1.89860 1.90440 1.91457 1.91724 1.91900 1.92946 1.94000 1.94468 1.95061 1.95753 1.96430 1.97524 1.97991 1.98829 1.99503 2.00222 2.01162 2.02457 2.02749 2.03894 2.04578 2.06640 2.07023 2.08198 2.09671 2.10289 2.12029 2.12600 2.13075 2.14339 2.15187 2.15805 2.18578 2.23163 2.25540 2.27114 2.28139 2.30352 2.33801 2.34026 2.35268 2.37074 2.37932 2.40535 2.41855 2.42046 2.42967 2.43492 2.44047 2.44649 2.47413 2.48865 2.49835 2.50289 2.51177 2.51875 2.54475 2.56300 2.58433 2.59577 2.60285 2.61977 2.64036 2.64923 2.65500 2.66586 2.68021 2.69524 2.69665 2.71758 2.72715 2.72955 2.74241 2.75278 2.75456 2.75906 2.77194 2.78112 2.78811 2.79594 2.80313 2.81421 2.82062 2.82660 2.82943 2.83039 2.85281 2.86689 2.87138 2.88201 2.88782 2.89797 2.90548 2.91364 2.93684 2.94350 2.94933 2.96615 2.98389 2.99267 3.01116 3.02058 3.04796 3.05829 3.08774 3.09523 3.11277 3.12967 3.14044 3.15698 3.17569 3.19306 3.21772 3.22210 3.29942 3.31912 3.32743 3.33704 3.36380 3.37474 3.38853 3.41229 3.43917 3.44476 3.51221 3.52042 3.54418 3.55459 3.59308 3.59887 3.64286 3.66500 3.67141 3.70708 3.76431 3.78142 3.78986 3.82035 3.83499 3.91031 3.95545 3.98566 3.99757 4.02984 4.03649 4.03856 4.08162 4.12384 4.14122 4.17138 4.17390 4.19316 4.24646 4.28588 4.40087 4.68856 4.84039 4.84333 4.85301 4.94615 5.01879 5.14431 5.23849 5.27258 5.46196 5.47905 5.73019 5.81582 5.88978 23.61377 23.64389 23.85966 23.92065 23.94051 23.94996 23.95637 23.96010 23.96964 23.98620 24.05955 24.07739 24.09123 24.10178 24.18471 24.19633 35.55837 35.62064 49.91389 49.99878 50.04671 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.038033 0.052305 -0.319613 -0.090988 -0.317069 0.916173 -0.629701 -0.228856 0.634409 -0.089088 -0.471421 -0.105183 0.077682 -0.659859 -0.177047 -0.268231 -0.315399 -0.169694 -0.172221 -0.312792 -0.254127 0.164498 0.174394 0.164101 0.166631 0.180594 0.158634 0.162307 0.162081 0.323068 0.157686 0.183755 0.184065 0.169652 0.168196 0.177531 0.165494 -0.00000 0.3200 -1.3588 -3.3378 3.6180 -102.5003 -99.8143 -128.3394 -2.7856 -2.0921 10.2928 7.7177 10.4036 -18.1214 -2.7856 -2.0921 10.2928 71.6111 -11.4101 -18.8057 21.8586 -51.7907 4.1197 -4.5369 -13.8781 -8.2677 8.3602 -4183.5080 -2465.1319 -587.0661 -83.4385 -72.5554 -51.4751 41.5026 -19.3343 36.6302 -1185.6269 -852.7332 -589.2209 77.5419 29.3509 -15.2565 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-06T00:00:00.000 0 Electronic spectrum metominostrobin_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.7687003 RMSD=5.253e-09 PG=C01 [X(C16H16N2O3)] 0 -0.2784851703 -1.0982297856 -0.6095954516 0 0.1327193077 3.5625031105 -1.3600686053 0 1.0955103547 1.175217069 1.2415123238 0 1.8055407184 1.2727147722 -0.9120027624 0 -0.9214348774 2.7122946956 -1.0309194448 0 -1.6157773472 0.742878577 0.0738216425 0 -1.4253066445 -0.6439692075 0.018444068 0 -2.8256760043 1.2275924854 0.589950616 0 -0.5534945911 1.6615821457 -0.394816492 0 -2.3998601777 -1.5290383021 0.4693269383 0 -3.8051193925 0.3518027116 1.0452215305 0 -3.5895575974 -1.0269223993 0.9886220873 0 0.5786342746 -1.989025728 0.0161010625 0 0.8722315331 1.3560955894 0.0405170038 0 0.6638866099 -2.1175457722 1.4009409105 0 1.422276772 -2.7100039731 -0.8272797722 0 1.6058832428 -2.9937027281 1.9395051187 0 2.3623396828 -3.5760070942 -0.2744542779 0 2.4569271502 -3.7244527653 1.1105564027 0 3.1895815526 0.934342966 -0.6073290052 0 -0.3759360288 4.7137190045 -2.0501577852 0 -2.9773895204 2.2985789187 0.6487233177 0 -2.2222503944 -2.5956000788 0.4007302835 0 -4.7308839122 0.7422082941 1.4518991597 0 -4.3509678361 -1.7132644483 1.3416891434 0 0.0196526886 -1.535136603 2.046560639 0 1.3346462783 -2.5795971498 -1.8996480763 0 1.6776768095 -3.0936084015 3.0170222478 0 3.0198348984 -4.1372921176 -0.9293083564 0 1.5476567093 1.4924076756 -1.8632661198 0 3.1881260705 -4.4005225602 1.5388962839 0 3.2340706582 0.009914593 -0.0276714615 0 3.6726758376 1.73050853 -0.0338112335 0 3.7246789828 0.7942330467 -1.5456844667 0 -0.8694265985 4.4197951856 -2.9807761977 0 0.4992563893 5.3260031681 -2.2698022579 0 -1.0702119668 5.2694128817 -1.4137426904 Gaussian 16 6-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H16N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2785,-1.0982,-.6096;.1327,3.5625,-1.3601;1.0955,1.1752,1.2415;1.8055,1.2727,-.912;-.9214,2.7123,-1.0309;-1.6158,.7429,.0738;-1.4253,-.644,.0184;-2.8257,1.2276,.59;-.5535,1.6616,-.3948;-2.3999,-1.529,.4693;-3.8051,.3518,1.0452;-3.5896,-1.0269,.9886;.5786,-1.989,.0161;.8722,1.3561,.0405;.6639,-2.1175,1.4009;1.4223,-2.71,-.8273;1.6059,-2.9937,1.9395;2.3623,-3.576,-.2745;2.4569,-3.7245,1.1106;3.1896,.9343,-.6073;-.3759,4.7137,-2.0502;-2.9774,2.2986,.6487;-2.2222,-2.5956,.4007;-4.7309,.7422,1.4519;-4.351,-1.7133,1.3417;.0197,-1.5351,2.0466;1.3346,-2.5796,-1.8996;1.6777,-3.0936,3.017;3.0198,-4.1373,-.9293;1.5477,1.4924,-1.8633;3.1881,-4.4005,1.5389;3.2341,.0099,-.0277;3.6727,1.7305,-.0338;3.7247,.7942,-1.5457;-.8694,4.4198,-2.9808;.4993,5.326,-2.2698;-1.0702,5.2694,-1.4137; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/metominostrobin_Z/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point metominostrobin_Z CONF5 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1089 A 963 A 963 1394 1089 75 75 1660.7219620754 37 37 37 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0373602830 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.738642 0.000000 3.237750 3.659826 0.000000 3.171118 2.870928 2.269642 0.000000 3.887286 1.393713 3.405088 3.085924 0.000000 2.375940 3.614355 2.983538 3.599721 2.362449 0.000000 1.384191 4.692777 3.340637 3.870114 3.552402 1.400961 0.000000 3.651923 4.243405 3.975296 4.868888 2.908212 1.401853 2.406324 0.000000 2.781784 2.239666 2.373466 2.446170 1.282187 1.480568 2.499281 2.514144 0.000000 2.418657 5.973646 4.486299 5.238634 4.735545 2.435737 1.391545 2.791932 3.786274 0.000000 4.156701 5.621440 4.973199 6.013178 4.265902 2.426886 2.776570 1.390535 3.789762 2.417431 0.000000 3.677307 6.358814 5.182975 6.165046 5.017885 2.804436 2.402474 2.413564 4.284815 1.391822 1.396622 0.000000 1.385521 5.736912 3.432379 3.606332 5.044688 3.504579 2.413496 4.718608 3.844152 3.047693 5.075023 4.386942 0.000000 2.787563 2.716018 1.234893 1.336156 2.490882 2.562681 3.046215 3.740710 1.521687 4.383430 4.888317 5.146381 3.358070 0.000000 2.443220 6.337844 3.324756 4.259924 5.635117 3.891033 2.906450 4.901500 4.357588 3.255885 5.118226 4.410358 1.393401 3.736355 0.000000 2.353252 6.425820 4.413799 4.002014 5.910649 4.686593 3.618353 5.963079 4.816790 4.205306 6.340867 5.590058 1.393856 4.193899 2.427165 0.000000 3.693450 7.486069 4.257648 5.135492 6.911524 5.274648 4.289503 6.267324 5.637699 4.511391 6.424259 5.636046 2.400854 4.802619 1.394654 2.787346 0.000000 3.636709 7.556990 5.145594 4.922052 7.134294 5.882133 4.798844 7.123010 5.995742 5.236587 7.430127 6.596838 2.405106 5.161905 2.796212 1.392586 2.411000 0.000000 4.163946 8.037764 5.086980 5.430169 7.578322 6.133416 5.074823 7.259454 6.351233 5.368371 7.472172 6.622048 2.781640 5.428464 2.425174 2.419673 1.394786 1.396151 0.000000 4.019806 4.101006 2.803813 1.457014 4.499000 4.857170 4.917302 6.140260 3.818986 6.202362 7.210833 7.235354 3.968853 2.442886 4.441431 4.056231 4.942065 4.597651 5.019192 0.000000 5.988611 1.435358 5.051855 4.230218 2.311302 4.670767 5.838246 5.012432 3.476668 7.029658 6.353502 7.246828 7.078659 4.147587 7.723826 7.735675 8.902211 8.909031 9.445526 5.392435 0.000000 4.517274 3.912228 4.266363 5.134655 2.686877 2.145857 3.385971 1.083274 2.714776 3.875097 2.152274 3.398417 5.606164 4.009710 5.772944 6.827998 7.119042 7.992229 8.125392 6.439747 4.459195 0.000000 2.653507 6.824114 5.092496 5.736744 5.649380 3.408829 2.142458 3.875142 4.641254 1.083423 3.407055 2.162382 2.891509 5.032044 3.091722 3.847554 4.144987 4.736617 4.865477 6.539465 7.927287 4.958298 0.000000 5.240308 6.286164 5.846249 6.970962 4.955556 3.406316 3.860456 2.146712 4.658990 3.399659 1.083902 2.155707 6.141021 5.810659 6.106090 7.414433 7.372205 8.481810 8.469487 8.186031 6.855864 2.478331 4.305713 0.000000 4.557510 7.432138 6.165832 7.204013 6.080834 3.888624 3.384356 3.397097 5.368971 2.145175 2.156466 1.084190 5.112162 6.196437 5.031473 6.247261 6.122171 7.151939 7.102516 8.226079 8.283213 4.296720 2.489048 2.487133 0.000000 2.708309 6.132197 3.025159 4.452698 5.328903 3.428656 2.644871 4.224959 4.062983 2.888208 4.380879 3.795249 2.154354 3.620818 1.082156 3.406850 2.157546 3.878201 3.407274 4.815590 7.482499 5.062962 2.976486 5.301653 4.430677 0.000000 2.541826 6.281813 4.901296 4.004684 5.817964 4.861937 3.878540 6.164501 4.880286 4.545575 6.609278 5.916138 2.142527 4.412227 3.399603 1.083817 3.870937 2.165697 3.410504 4.178355 7.492744 6.991742 4.235978 7.684915 6.601743 4.288668 0.000000 4.578260 8.114779 4.659852 5.875233 7.539876 5.850462 4.961926 6.696539 6.263434 5.056178 6.769041 6.010770 3.381350 5.413704 2.142939 3.871826 1.084518 3.396364 2.154021 5.625493 9.531422 7.506941 4.722545 7.631039 6.407546 2.473797 4.955353 0.000000 4.496335 8.234551 6.052953 5.544636 7.903213 6.805236 5.732436 8.078374 6.832372 6.175133 8.404210 7.552280 3.386489 5.977464 3.880712 2.144704 3.396638 1.084516 2.156003 5.084680 9.546097 8.937411 5.623635 9.463261 8.084681 4.962671 2.491552 4.296998 0.000000 3.408502 2.557450 3.153521 1.009788 2.877036 3.784365 4.116242 5.021398 2.569008 5.491176 6.197781 6.393064 4.073255 2.024641 4.946500 4.330041 5.881296 5.373719 6.073387 2.141199 3.756592 5.237943 6.004139 7.139551 7.439210 5.175671 4.077735 6.698184 5.893480 0.000000 5.247718 9.008290 5.962915 6.332777 8.607242 7.188776 6.140621 8.291079 7.381604 6.372989 8.469580 7.590848 3.865704 6.383350 3.406288 3.402185 2.154790 2.156383 1.084065 5.750398 10.423687 9.147893 5.815956 9.442773 8.006134 4.302021 4.309843 2.484822 2.487900 6.999463 0.000000 3.728896 4.900464 2.746306 2.101762 5.057429 4.905972 4.705262 6.211660 4.148307 5.861447 7.128687 6.976373 3.324007 2.719400 3.629444 3.364510 3.942397 3.698601 3.980580 1.092039 6.264852 6.654151 6.061656 8.134241 7.897930 4.125785 3.717214 4.617832 4.249491 2.900204 4.680620 0.000000 4.893359 4.200768 2.928580 2.113525 4.802497 5.380960 5.624082 6.547563 4.242121 6.910390 7.680011 7.835102 4.838442 2.826340 5.091056 5.041036 5.521212 5.471197 5.704755 1.093701 5.418160 6.709093 7.324903 8.590919 8.839142 5.323247 5.246403 6.046463 5.971533 2.814126 6.348050 1.775628 0.000000 4.525815 4.538716 3.850473 2.076918 5.052753 5.580852 5.571111 6.903324 4.514373 6.853309 7.975362 7.952193 4.481440 3.311824 5.150680 4.254038 5.566354 4.750894 5.392711 1.089253 5.694902 7.210839 7.116563 8.971330 8.935353 5.661926 4.149732 6.334337 5.019628 2.308188 6.065312 1.777699 1.779066 0.000000 6.034924 2.089483 5.675913 4.619458 2.592336 4.838112 5.911517 5.173699 3.794040 7.045144 6.432380 7.267872 7.221575 4.641965 8.017937 7.792528 9.235598 9.038880 9.702186 5.852963 1.093606 4.702801 7.904460 6.934271 8.271593 7.843838 7.417430 9.945479 9.620739 3.957363 10.709303 6.708693 6.045458 6.025778 0.000000 6.680714 2.017894 5.469358 4.469804 3.222525 5.565157 6.676869 6.002527 4.248745 7.930908 7.366119 8.227721 7.664287 4.608346 8.301077 8.216462 9.389377 9.311191 9.857487 5.411871 1.090457 5.456203 8.791481 7.887750 9.280023 8.120114 7.958229 10.011446 9.884543 3.995106 10.786172 6.384916 5.291297 5.609335 1.788852 0.000000 6.466866 2.088891 5.338836 4.949272 2.589892 4.795832 6.094698 4.840739 3.784396 7.178639 6.140775 7.194602 7.579451 4.604564 8.093003 8.380187 9.310469 9.556246 9.985110 6.130985 1.093544 4.088636 8.153400 6.489068 8.192286 7.711251 8.223528 9.855085 10.268849 4.617475 10.970833 6.936164 6.076433 6.560154 1.793811 1.788651 0.000000 C16H16N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.1827999999999 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;1;2;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7671,.4051,-.9688;3.4514,-1.5739,-.1074;.3437,-.988,1.7346;.6699,-2.2847,-.0995;2.9979,-.2664,-.2727;1.2242,1.2708,-.0043;-.0816,1.4946,-.4598;1.9864,2.3763,.3984;1.7688,-.1047,.0547;-.6241,2.7752,-.5079;1.453,3.6598,.3564;.1456,3.858,-.0929;-2.03,.0711,-.5071;.8676,-1.1854,.6339;-2.4986,.4315,.7547;-2.794,-.7252,-1.3586;-3.7594,-.0093,1.1564;-4.0482,-1.1631,-.9408;-4.5382,-.8052,.3166;-.2152,-3.3554,.34;4.8354,-1.6531,-.4799;2.9928,2.2124,.7641;-1.6337,2.9114,-.8764;2.051,4.5033,.6816;-.2738,4.8572,-.128;-1.8869,1.0306,1.4165;-2.3954,-.9938,-2.33;-4.1259,.2661,2.1392;-4.6436,-1.7832,-1.602;1.1835,-2.39,-.9625;-5.5156,-1.1456,.6392;-1.1984,-2.9532,.5933;.1905,-3.8666,1.2176;-.3206,-4.0713,-.4741;4.9686,-1.3851,-1.5317;5.1152,-2.6952,-.3226;5.4436,-1.0032,.1554; 0.4279246 0.2614687 0.1815332 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 963 RedAO= T EigKep= 1.10D-06 NBF= 963 NBsUse= 959 1.00D-06 EigRej= 9.68D-07 NBFU= 959 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1072 1068 1068 1072 1072 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -954.773661310770 -954.834609714114 -0.060948403344 -954.834666995309 -0.000057281195 -954.834864472748 -0.000197477439 -954.834887593957 -0.000023121209 -954.834892014503 -0.000004420546 -954.834892275393 -0.000000260890 -954.834892318815 -0.000000043422 -954.834892321507 -0.000000002692 -954.834892321754 -0.000000000247 -954.834892321726 0.000000000028 -954.834892321625 0.000000000102 -954.834892322 12 9.504899077944e+02 -5.549186950801e+03 1.983174619381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322230316 LenY= 11321043306 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12629.900S Fri May 6 09:37:35 2022 -19.17835 -19.17288 -19.10446 -14.37881 -14.34653 -10.28644 -10.24640 -10.24134 -10.23325 -10.21182 -10.19870 -10.19594 -10.18410 -10.18341 -10.18129 -10.17787 -10.17747 -10.17732 -10.17516 -10.17480 -10.17107 -1.10108 -1.08897 -1.04933 -0.93265 -0.90085 -0.86731 -0.85435 -0.77707 -0.76556 -0.75290 -0.73415 -0.72384 -0.69118 -0.64838 -0.64310 -0.61636 -0.60593 -0.59076 -0.58254 -0.55647 -0.54328 -0.51956 -0.49861 -0.49165 -0.47936 -0.47805 -0.47393 -0.46644 -0.45226 -0.45187 -0.44398 -0.44027 -0.42848 -0.42358 -0.41189 -0.41022 -0.39730 -0.39494 -0.39111 -0.37748 -0.37130 -0.36935 -0.36718 -0.36230 -0.34507 -0.33752 -0.31480 -0.29215 -0.27292 -0.26720 -0.26470 -0.26071 -0.24782 -0.23140 -0.05690 -0.02637 -0.01835 -0.01587 -0.00631 0.00195 0.01215 0.01379 0.02350 0.02698 0.03134 0.03237 0.04006 0.04083 0.04341 0.04451 0.05097 0.05587 0.06081 0.06355 0.06524 0.07054 0.07418 0.07592 0.08489 0.08927 0.09178 0.09572 0.09821 0.10511 0.10995 0.11456 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0.56126 0.56523 0.56957 0.57415 0.57513 0.57618 0.58050 0.58211 0.58575 0.59331 0.59352 0.59854 0.59910 0.60565 0.60949 0.61556 0.61898 0.62013 0.62537 0.62959 0.63125 0.63386 0.64481 0.64831 0.65155 0.65651 0.65993 0.66350 0.66891 0.67521 0.67621 0.68204 0.68548 0.69043 0.69473 0.69907 0.70780 0.71194 0.71390 0.71675 0.72477 0.72674 0.73605 0.73973 0.74087 0.74463 0.74830 0.75429 0.76316 0.76577 0.76766 0.76891 0.77060 0.77778 0.78545 0.79525 0.80171 0.80410 0.81156 0.81370 0.82075 0.82999 0.83273 0.83751 0.84043 0.84871 0.85020 0.85655 0.86067 0.86549 0.87427 0.88370 0.88670 0.89018 0.90894 0.90982 0.91398 0.92387 0.92470 0.92746 0.94464 0.95153 0.95664 0.96333 0.96827 0.97373 0.97870 0.98307 0.98986 0.99272 1.00555 1.01025 1.01869 1.02429 1.02889 1.03507 1.04432 1.05043 1.05489 1.06147 1.06913 1.07642 1.08388 1.08730 1.09590 1.10076 1.10285 1.10735 1.10988 1.11655 1.12198 1.12468 1.12963 1.13764 1.14034 1.14553 1.15129 1.15351 1.15833 1.16410 1.16769 1.17306 1.17683 1.18226 1.18589 1.18706 1.19610 1.19958 1.20347 1.20811 1.21422 1.21676 1.22009 1.23017 1.23263 1.23594 1.24134 1.24681 1.25546 1.25619 1.26780 1.27166 1.27539 1.27727 1.28385 1.28673 1.29249 1.30166 1.30399 1.30615 1.31531 1.31788 1.32020 1.32604 1.33006 1.34002 1.34268 1.34477 1.35086 1.35536 1.36199 1.36461 1.37072 1.37130 1.37972 1.38055 1.38695 1.39475 1.40284 1.40479 1.40953 1.41174 1.41476 1.41972 1.42250 1.43011 1.43779 1.44075 1.44184 1.44315 1.45326 1.45855 1.46170 1.46770 1.47487 1.47780 1.48754 1.49987 1.50048 1.50646 1.51032 1.51456 1.52138 1.53006 1.53788 1.54687 1.55450 1.55798 1.56360 1.57103 1.58357 1.58858 1.59443 1.60892 1.61540 1.61923 1.62771 1.63441 1.64606 1.65829 1.65978 1.67616 1.68146 1.68339 1.69583 1.70258 1.71919 1.72817 1.73687 1.74266 1.75950 1.76164 1.77563 1.78745 1.79435 1.80242 1.81434 1.82904 1.85955 1.86870 1.88548 1.88840 1.89431 1.91777 1.92216 1.92957 1.93744 1.94936 1.95659 1.96156 1.97450 1.97642 1.98530 1.98982 1.99799 2.00567 2.01152 2.02379 2.02632 2.04021 2.04794 2.05126 2.05968 2.06257 2.06872 2.07764 2.08052 2.09358 2.09980 2.12424 2.12654 2.13757 2.14535 2.15224 2.16025 2.16812 2.17595 2.19096 2.20675 2.21811 2.22100 2.24502 2.26619 2.27567 2.28940 2.29616 2.32383 2.33038 2.35810 2.37583 2.39236 2.40591 2.40996 2.43181 2.43652 2.44968 2.45869 2.47720 2.47839 2.49172 2.50146 2.50440 2.52445 2.52742 2.54811 2.55412 2.56510 2.58345 2.60289 2.61398 2.63138 2.64734 2.65704 2.67066 2.68135 2.69125 2.70251 2.71944 2.72913 2.73045 2.75690 2.76848 2.77218 2.78048 2.78582 2.79957 2.80556 2.81064 2.81332 2.82412 2.82617 2.82943 2.83911 2.84172 2.85116 2.85808 2.86877 2.87780 2.88284 2.89420 2.89696 2.90402 2.90725 2.91005 2.92238 2.92655 2.92931 2.93200 2.93801 2.94762 2.95223 2.95993 2.97510 2.98025 2.98715 2.99799 3.01587 3.02941 3.03254 3.04255 3.05716 3.06592 3.07476 3.07582 3.08558 3.09854 3.10563 3.11412 3.12899 3.13444 3.14478 3.15862 3.16260 3.17351 3.18116 3.19561 3.19727 3.21109 3.22383 3.22916 3.24201 3.24863 3.25333 3.25804 3.26725 3.27220 3.28522 3.29543 3.29791 3.30248 3.30897 3.31274 3.31418 3.32096 3.33090 3.33514 3.36018 3.37204 3.37936 3.38062 3.39228 3.39619 3.40350 3.40903 3.41889 3.42630 3.42755 3.43144 3.43400 3.44944 3.45809 3.47063 3.48878 3.49243 3.49828 3.50976 3.51444 3.52526 3.53311 3.54137 3.54596 3.56443 3.57233 3.57568 3.58001 3.58562 3.58988 3.60014 3.60742 3.61709 3.63134 3.64846 3.65967 3.67576 3.67628 3.68589 3.68942 3.70025 3.70716 3.71744 3.72696 3.73350 3.75307 3.75896 3.76158 3.77331 3.78558 3.79635 3.80482 3.80723 3.80898 3.83223 3.83494 3.83855 3.84904 3.85456 3.87081 3.88543 3.89630 3.92717 3.94509 3.95658 3.98272 3.99122 4.00503 4.02129 4.04805 4.05926 4.07408 4.12109 4.13797 4.14804 4.16080 4.16324 4.17128 4.18086 4.18420 4.18988 4.20284 4.21244 4.22016 4.22542 4.23476 4.25028 4.25491 4.26562 4.27533 4.28075 4.28890 4.29964 4.30684 4.31626 4.32746 4.33002 4.33711 4.34493 4.35090 4.35698 4.36017 4.36907 4.37844 4.38477 4.38908 4.39187 4.40302 4.41269 4.42201 4.43076 4.44339 4.45234 4.46808 4.47331 4.47495 4.48329 4.48652 4.49491 4.49981 4.50368 4.53679 4.54699 4.56101 4.56635 4.57311 4.58034 4.58594 4.58916 4.60713 4.60932 4.61313 4.63295 4.67698 4.68879 4.70589 4.70981 4.73543 4.75910 4.77267 4.79901 4.81388 4.83699 4.83846 4.86949 4.87658 4.92246 4.93070 4.95940 4.97244 4.98127 4.99527 5.00577 5.01925 5.06178 5.07708 5.14227 5.14767 5.18137 5.20779 5.23016 5.28077 5.30832 5.32223 5.33469 5.36607 5.40699 5.45014 5.47604 5.49863 5.52062 5.54044 5.58833 5.60295 5.62848 5.64276 5.65549 5.66940 5.69178 5.69793 5.76262 5.78853 5.79817 5.81097 5.81325 5.83103 5.85367 5.88492 5.90692 5.92498 5.93103 5.94097 5.95414 5.96996 5.98705 5.99506 6.01983 6.02427 6.08781 6.17372 6.21439 6.26962 6.28722 6.31484 6.34620 6.46851 6.48358 6.64303 6.69690 6.76806 6.80635 6.85950 6.96731 7.01486 7.09335 7.10162 7.10668 7.14040 7.14440 7.15669 7.18773 7.19937 7.20799 7.25206 7.26890 7.29189 7.29792 7.30196 7.31453 7.32855 7.33592 7.33781 7.34550 7.35820 7.37057 7.37885 7.38632 7.39168 7.40448 7.43408 7.44192 7.44858 7.46569 7.47810 7.49591 7.50888 7.52988 7.55160 7.58507 7.59109 7.60564 7.63339 7.65111 7.66084 7.68630 7.69682 7.72051 7.76939 7.86643 7.86925 7.89194 7.91502 7.93328 7.94330 7.95555 7.96241 7.96746 7.97004 7.97706 7.98097 7.99397 7.99420 8.00560 8.03304 8.07105 8.09169 8.14128 8.15631 8.17799 8.23836 8.26739 8.29644 8.29900 8.31951 8.38018 8.43887 8.46918 8.47920 8.49726 8.56413 8.68087 8.86310 9.38194 9.39904 10.30556 10.39430 10.43586 10.60651 10.64430 10.85096 11.11712 11.17177 11.25342 11.35217 14.42011 14.45691 14.48747 14.49690 14.50314 14.51119 14.55317 14.66328 14.70295 14.84030 14.86006 15.08743 15.12175 15.14348 15.15605 24.02679 24.09219 24.30133 24.37687 24.94772 24.96694 24.96986 24.98459 25.07760 25.21967 25.37224 25.38647 25.40971 25.41333 25.79027 25.80814 36.18836 36.25334 50.22985 50.32536 50.47186 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.572350 -0.341710 -0.823204 -0.741559 -0.723041 0.222428 0.698410 -0.257464 0.702865 -0.229032 -0.428141 -0.270491 1.037616 1.066396 -0.367044 -0.550379 -0.268923 -0.110861 -0.456669 -0.153811 -0.118149 0.162800 0.169673 0.154711 0.154821 0.177010 0.158461 0.152059 0.151792 0.262907 0.152171 0.198926 0.160326 0.158109 0.159065 0.153720 0.158561 -0.00000 0.3444 -1.4310 -3.3612 3.6694 -103.2114 -100.0182 -127.9701 -3.0275 -1.9560 10.0851 7.1885 10.3817 -17.5702 -3.0275 -1.9560 10.0851 70.2179 -13.1980 -18.7235 22.3281 -50.7475 4.3251 -4.1279 -13.5362 -8.4005 8.0067 -4212.5635 -2475.3750 -585.9902 -84.1885 -67.9778 -54.9219 40.8483 -18.5654 35.6225 -1186.5704 -853.8814 -588.7077 74.5682 28.7687 -15.5197 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2022-05-06T00:00:00.000 0 Single Point metominostrobin_Z CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-954.8348923 RMSD=3.696e-09 Dipole=0.2102554,-0.1302808,-1.4222895 Quadrupole=2.7349769,2.6560987,-5.3910756,-1.5460192,-9.4825801,-8.87034 PG=C01 [X(C16H16N2O3)] 0 -0.2784851703 -1.0982297856 -0.6095954516 0 0.1327193077 3.5625031105 -1.3600686053 0 1.0955103547 1.175217069 1.2415123238 0 1.8055407184 1.2727147722 -0.9120027624 0 -0.9214348774 2.7122946956 -1.0309194448 0 -1.6157773472 0.742878577 0.0738216425 0 -1.4253066445 -0.6439692075 0.018444068 0 -2.8256760043 1.2275924854 0.589950616 0 -0.5534945911 1.6615821457 -0.394816492 0 -2.3998601777 -1.5290383021 0.4693269383 0 -3.8051193925 0.3518027116 1.0452215305 0 -3.5895575974 -1.0269223993 0.9886220873 0 0.5786342746 -1.989025728 0.0161010625 0 0.8722315331 1.3560955894 0.0405170038 0 0.6638866099 -2.1175457722 1.4009409105 0 1.422276772 -2.7100039731 -0.8272797722 0 1.6058832428 -2.9937027281 1.9395051187 0 2.3623396828 -3.5760070942 -0.2744542779 0 2.4569271502 -3.7244527653 1.1105564027 0 3.1895815526 0.934342966 -0.6073290052 0 -0.3759360288 4.7137190045 -2.0501577852 0 -2.9773895204 2.2985789187 0.6487233177 0 -2.2222503944 -2.5956000788 0.4007302835 0 -4.7308839122 0.7422082941 1.4518991597 0 -4.3509678361 -1.7132644483 1.3416891434 0 0.0196526886 -1.535136603 2.046560639 0 1.3346462783 -2.5795971498 -1.8996480763 0 1.6776768095 -3.0936084015 3.0170222478 0 3.0198348984 -4.1372921176 -0.9293083564 0 1.5476567093 1.4924076756 -1.8632661198 0 3.1881260705 -4.4005225602 1.5388962839 0 3.2340706582 0.009914593 -0.0276714615 0 3.6726758376 1.73050853 -0.0338112335 0 3.7246789828 0.7942330467 -1.5456844667 0 -0.8694265985 4.4197951856 -2.9807761977 0 0.4992563893 5.3260031681 -2.2698022579 0 -1.0702119668 5.2694128817 -1.4137426904