Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ferimzone_E CONF12 octanol EM64L-G16RevC.01 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 236.18729999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2447,1.3174,.5343;.276,.1498,.1313;1.9671,-1.2002,-.5354;2.3841,1.0924,-.0695;-2.443,.2465,.6774;-2.9278,-.1861,-.5631;-1.4921,1.3874,.7859;-2.862,-.3816,1.8495;-3.8314,-1.2481,-.5841;-2.5454,.488,-1.8485;-3.7599,-1.4356,1.8089;-4.2461,-1.8692,.5834;-2.0495,2.6974,1.234;3.2472,-1.3772,-.8332;3.6676,.9119,-.3657;1.6009,.0262,-.165;4.1551,-.3272,-.7579;3.6845,-2.7437,-1.2489;4.5716,2.0971,-.2626;-2.4781,-.0393,2.8033;-4.2161,-1.5928,-1.537;-1.5525,.9341,-1.821;-2.5662,-.2162,-2.6803;-3.2496,1.2886,-2.0879;-4.0749,-1.9156,2.7264;-4.9486,-2.6916,.536;-2.8216,3.0452,.5428;-2.5253,2.6063,2.2134;-1.2709,3.4567,1.2962;5.2004,-.4703,-.9975;-.2896,-.6897,.0641;2.8413,-3.4293,-1.3011;4.1716,-2.7165,-2.2249;4.4128,-3.1468,-.5428;5.3789,1.9094,.4474;5.04,2.3133,-1.2244;4.0254,2.9804,.0614; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732834/Gau-1164.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732834/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussia #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 ferimzone_E CONF12 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 14 14 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 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 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3405 1.2744 1.3632 1.0144 1.3261 1.3324 1.3296 1.3264 1.4003 1.4892 1.3943 1.3946 1.501 1.4925 1.3851 1.0837 1.3859 1.0838 1.0888 1.0901 1.0928 1.3879 1.0823 1.0827 1.0932 1.0927 1.0893 1.3902 1.4937 1.3881 1.4941 1.0819 1.088 1.0911 1.0916 1.0913 1.0914 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 119.1684 121.4522 121.6126 116.9009 116.7847 116.4143 121.4846 120.1011 118.4091 118.2253 122.1187 119.6149 124.648 118.2314 117.118 120.8576 119.4187 119.7237 121.4934 119.0422 119.4644 113.2484 111.0034 110.6376 107.5384 107.0415 107.0861 119.3861 120.0811 120.5326 119.9364 119.8447 120.2189 110.6864 111.0178 111.2241 106.5952 108.612 108.5528 121.1581 117.8532 120.9885 121.5445 117.4562 120.9992 114.2672 119.0362 126.6962 117.4001 121.2692 121.3306 111.2836 110.9061 110.6785 108.5894 108.3785 106.8572 110.8565 110.8552 111.148 106.8575 108.4942 108.486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 179.2391 -2.9611 0.5527 179.96 179.2447 -0.9911 1.3457 -178.8901 0.0593 179.8834 -179.8865 0.3706 0.2209 -179.8581 179.7582 -0.51 -179.0394 -1.3801 0.1182 177.7775 -77.6599 102.9268 103.1687 -76.2446 -0.0875 179.8582 179.0958 -0.9586 -0.0759 179.9148 -177.7956 2.1951 29.9265 151.008 -90.2479 -152.4458 -31.3643 87.3798 120.3908 -121.4365 -0.4476 -60.157 58.0157 179.0046 0.0103 179.856 -179.9352 -0.0894 0.0005 -179.9891 -179.9902 0.0201 0.0331 -179.9772 -179.8119 0.1777 -0.298 179.8104 179.8834 -0.0082 2.9879 123.9875 -117.5896 -177.1877 -56.1881 62.2347 0.1514 -179.9571 -179.7668 0.1247 121.1006 -120.3948 0.3473 -58.978 59.5266 -179.7313 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1353.1034965513 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= 526 RedAO= T EigKep= 1.32D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.70D-07 NBFU= 525 Berny optimization. local minimum Step number 43 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00057 0.00064 0.00373 0.00567 0.00673 0.01363 0.01636 0.01678 0.01819 0.01987 0.02116 0.02168 0.02192 0.02210 0.02239 0.02258 0.02263 0.02268 0.02282 0.02316 0.02459 0.02640 0.02971 0.04296 0.06230 0.06850 0.07143 0.07271 0.07326 0.07473 0.07487 0.07517 0.07944 0.15065 0.15417 0.15743 0.15885 0.15937 0.15960 0.15976 0.16001 0.16002 0.16008 0.16013 0.16054 0.16067 0.16076 0.16200 0.16263 0.16459 0.16663 0.21827 0.22014 0.22625 0.22638 0.23229 0.23371 0.23839 0.24484 0.24917 0.25205 0.25479 0.26863 0.28856 0.31028 0.32390 0.33024 0.33044 0.33891 0.34182 0.34395 0.34505 0.34590 0.34681 0.34730 0.34801 0.34873 0.34895 0.35026 0.35156 0.35209 0.35518 0.35565 0.35681 0.35724 0.35820 0.35942 0.37123 0.40044 0.42781 0.43762 0.45148 0.45738 0.47108 0.47351 0.48394 0.49913 0.50776 0.51650 0.55954 0.57036 0.59942 0.61545 0.76983 -2.04834826e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A61 A62 A63 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 2.57387 2.42964 2.59554 1.92014 2.52695 2.54342 2.53695 2.52568 2.66341 2.82812 2.64434 2.64445 2.84990 2.83383 2.63281 2.05043 2.63461 2.05109 2.06878 2.06287 2.06760 2.63375 2.04922 2.04987 2.07087 2.07053 2.06250 2.64104 2.83532 2.63467 2.83514 2.04485 2.06811 2.06175 2.06769 2.06182 2.06815 2.06792 2.05985 2.13964 2.10826 2.03148 2.03641 2.03057 2.10434 2.09831 2.08050 2.06345 2.11239 2.10734 2.16793 2.06417 2.05108 2.10644 2.08254 2.09418 2.11896 2.07683 2.08739 1.94116 1.93695 1.94390 1.88324 1.86760 1.88815 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92461 1.92597 1.93751 1.86334 1.90651 1.90426 2.11389 2.04003 2.12926 2.12030 2.03365 2.12923 1.98634 2.08621 2.21059 2.05459 2.11326 2.11533 1.91998 1.94965 1.92103 1.89935 1.87155 1.90041 1.95128 1.91911 1.91990 1.90055 1.90109 1.86995 3.12017 -0.11846 -0.02077 3.11998 3.07887 -0.07239 0.03033 -3.12094 0.00197 -3.13978 3.13129 0.00019 0.00378 -3.13991 -3.13363 -0.00307 -3.13627 0.00390 -0.00412 3.13605 -1.31210 1.83034 1.83884 -1.30191 0.00995 -3.13854 -3.14095 -0.00626 -0.00313 3.13560 3.13988 -0.00457 1.18394 -3.00250 -0.89769 -1.95911 0.13763 2.24245 2.12004 -2.10884 0.00463 -1.02235 1.03196 -3.13775 -0.00841 3.13511 3.14013 0.00046 0.00466 -3.13954 -3.13406 0.00492 0.00114 -3.13783 3.14081 0.00183 -0.00118 3.14006 3.14058 -0.00137 1.04932 -3.12258 -1.00923 -2.09243 0.01885 2.13220 -0.00184 3.14010 -3.14122 0.00072 3.13668 -1.03322 1.02217 -0.00702 2.10626 -2.12154 -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 -0.00001 -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 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0.00006 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00000 -0.00008 -0.00006 0.00031 0.00026 0.00028 0.00036 0.00031 0.00034 -0.00001 -0.00003 0.00004 0.00002 0.00017 0.00020 0.00024 0.00012 0.00016 0.00019 2.57385 2.42965 2.59554 1.92014 2.52695 2.54344 2.53696 2.52567 2.66341 2.82812 2.64435 2.64445 2.84991 2.83383 2.63281 2.05043 2.63461 2.05109 2.06877 2.06286 2.06760 2.63376 2.04922 2.04987 2.07087 2.07053 2.06250 2.64104 2.83533 2.63467 2.83514 2.04485 2.06811 2.06176 2.06768 2.06183 2.06814 2.06792 2.05984 2.13965 2.10829 2.03148 2.03641 2.03057 2.10434 2.09830 2.08050 2.06345 2.11241 2.10733 2.16793 2.06416 2.05109 2.10645 2.08253 2.09418 2.11897 2.07683 2.08739 1.94118 1.93693 1.94390 1.88323 1.86759 1.88816 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92461 1.92597 1.93751 1.86334 1.90652 1.90425 2.11389 2.04005 2.12924 2.12031 2.03366 2.12922 1.98633 2.08621 2.21059 2.05459 2.11325 2.11534 1.91996 1.94964 1.92106 1.89933 1.87157 1.90042 1.95127 1.91914 1.91987 1.90056 1.90106 1.86997 3.11999 -0.11822 -0.02069 3.11988 3.07911 -0.07209 0.03016 -3.12104 0.00199 -3.13971 3.13139 0.00022 0.00383 -3.13991 -3.13377 -0.00313 -3.13626 0.00386 -0.00413 3.13599 -1.31205 1.83056 1.83891 -1.30167 0.00997 -3.13853 -3.14096 -0.00627 -0.00313 3.13561 3.13993 -0.00452 1.18422 -3.00223 -0.89742 -1.95888 0.13786 2.24267 2.12027 -2.10861 0.00485 -1.02227 1.03203 -3.13769 -0.00840 3.13511 3.14014 0.00046 0.00467 -3.13954 -3.13405 0.00493 0.00113 -3.13784 3.14079 0.00183 -0.00121 3.14006 3.14049 -0.00143 1.04963 -3.12232 -1.00895 -2.09207 0.01917 2.13254 -0.00185 3.14007 -3.14118 0.00074 3.13685 -1.03302 1.02241 -0.00690 2.10642 -2.12135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001317 0.000303 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.762861e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3372 1.3459 1.3425 1.3365 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0947 1.0916 1.0941 1.3937 1.0844 1.0847 1.0959 1.0957 1.0914 1.3976 1.5004 1.3942 1.5003 1.0821 1.0944 1.091 1.0942 1.0911 1.0944 1.0943 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.0206 122.5921 120.7945 116.3954 116.6777 116.3433 120.5696 120.2241 119.2041 118.2272 121.031 120.7417 124.2134 118.2683 117.5183 120.6902 119.3207 119.9879 121.4074 118.9938 119.5986 111.2202 110.9789 111.3773 107.9015 107.0054 108.1833 119.464 120.0587 120.4772 119.9845 119.8219 120.1934 110.272 110.35 111.0114 106.7614 109.2351 109.106 121.1171 116.8854 121.9975 121.4845 116.5195 121.9959 113.8087 119.5312 126.6574 117.7196 121.0808 121.1996 110.0068 111.7065 110.0671 108.8249 107.232 108.8857 111.8003 109.9571 110.0019 108.8933 108.9245 107.1402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 178.7728 -6.7873 -1.1898 178.7615 176.4064 -4.1479 1.7378 -178.8165 0.1131 -179.896 179.4098 0.011 0.2166 -179.9037 -179.5437 -0.1759 -179.695 0.2234 -0.236 179.6824 -75.1776 104.8708 105.358 -74.5937 0.5704 -179.8251 -179.9633 -0.3588 -0.1794 179.6569 179.902 -0.2617 67.8348 -172.0308 -51.4337 -112.2489 7.8856 128.4827 121.4691 -120.8278 0.2655 -58.5763 59.1268 -179.7798 -0.4817 179.6284 179.9165 0.0265 0.267 -179.8826 -179.5683 0.2821 0.0654 -179.7844 179.9549 0.1051 -0.0679 179.912 179.9418 -0.0783 60.1219 -178.9105 -57.8248 -119.8874 1.0802 122.166 -0.1057 179.9144 -179.9787 0.0414 179.7185 -59.1991 58.5658 -0.4025 120.68 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0313943033 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2447,1.3174,.5343;.276,.1498,.1313;1.9671,-1.2002,-.5354;2.3841,1.0924,-.0695;-2.443,.2465,.6774;-2.9277,-.1861,-.5631;-1.4921,1.3874,.7859;-2.862,-.3816,1.8495;-3.8314,-1.2481,-.5841;-2.5454,.4881,-1.8485;-3.7599,-1.4356,1.8089;-4.2461,-1.8692,.5834;-2.0495,2.6974,1.234;3.2472,-1.3772,-.8332;3.6676,.9119,-.3657;1.6009,.0262,-.165;4.1551,-.3272,-.7579;3.6845,-2.7437,-1.2489;4.5716,2.0971,-.2626;-2.4781,-.0393,2.8033;-4.2161,-1.5928,-1.537;-1.5525,.9341,-1.821;-2.5662,-.2162,-2.6803;-3.2496,1.2886,-2.0879;-4.0749,-1.9156,2.7264;-4.9487,-2.6916,.536;-2.8216,3.0452,.5428;-2.5253,2.6063,2.2134;-1.2709,3.4567,1.2962;5.2004,-.4703,-.9975;-.2896,-.6897,.0641;2.8413,-3.4293,-1.3011;4.1716,-2.7165,-2.2249;4.4128,-3.1468,-.5428;5.3789,1.9094,.4474;5.04,2.3133,-1.2244;4.0254,2.9804,.0614; 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5.586234 7.358592 8.236208 6.096357 8.357107 7.816137 9.491567 4.946170 0.000000 2.965153 2.700385 3.952866 4.226161 2.914056 2.160560 3.026842 4.218088 3.206275 1.094749 4.835168 4.424437 4.129323 5.040498 5.259993 3.475220 5.646430 5.954856 6.343737 4.987143 3.402931 0.000000 4.410122 4.309373 5.549030 5.990677 3.439305 2.155187 4.020837 4.587450 2.625100 1.091622 4.823503 4.016300 4.837945 6.641269 7.017153 5.204685 7.343667 7.371823 8.075557 5.543403 2.360083 1.767706 0.000000 3.291023 3.709769 5.476516 5.234572 2.810271 2.162038 2.808537 4.146307 3.299376 1.094126 4.837808 4.494842 3.302894 6.600901 6.406087 4.723619 7.049632 7.631447 7.269815 4.877986 3.554144 1.759604 1.770360 0.000000 5.515065 5.478606 6.841685 7.728772 3.407833 3.904385 4.649492 2.151858 3.400145 5.412470 1.084400 2.156731 5.290669 8.113021 8.873859 6.668376 9.089170 8.636826 10.097827 2.478708 4.294120 5.899310 5.888128 5.902324 0.000000 6.194377 5.926763 7.034375 8.249537 3.877720 3.413356 5.374082 3.393141 2.150482 4.677794 2.154017 1.084743 6.204158 8.283425 9.337261 7.065456 9.396902 8.618916 10.659713 4.292858 2.469730 5.294581 4.684127 5.398048 2.489268 0.000000 3.121784 4.289962 6.545401 5.689338 2.829214 3.440123 2.142070 3.656004 4.577759 3.558731 4.752734 5.134570 1.095859 7.713064 7.007018 5.461284 7.958365 8.951014 7.619759 3.812922 5.302235 4.066777 4.417603 2.817796 5.562364 6.139678 0.000000 3.118920 4.277644 6.512960 5.723906 2.834305 3.999952 2.142911 3.044021 4.995620 4.617535 4.288175 5.122158 1.095676 7.690572 7.039574 5.456865 7.964338 8.908723 7.681579 2.699252 5.939655 4.988222 5.578004 4.180504 4.849185 6.127057 1.758962 0.000000 2.502428 3.863247 6.026348 4.680491 3.488990 4.426634 2.147953 4.222324 5.702953 4.493058 5.554944 6.180401 1.091429 7.046840 5.943172 4.776449 7.052683 8.415313 6.356046 4.026251 6.517876 4.594208 5.507303 3.859123 6.276008 7.246991 1.783309 1.781733 0.000000 6.000195 5.117944 3.361432 3.367562 7.869151 8.072498 7.236460 8.592852 8.961244 7.688063 9.427198 9.595932 8.327245 2.164617 2.162812 3.745832 1.082087 2.772860 2.771476 8.684652 9.337074 6.632107 8.300201 8.054545 10.107940 10.390433 8.999689 9.008149 8.044912 0.000000 2.074766 1.016096 2.390444 3.235329 2.398735 2.732934 2.502809 3.108099 3.604248 3.143310 3.902805 4.108599 3.995727 3.724559 4.315041 2.039565 4.551141 4.659657 5.636050 3.538514 4.305664 2.615357 3.996181 3.746792 4.736176 5.039586 4.552978 4.496050 4.444062 5.611963 0.000000 6.186567 4.869979 2.721390 4.720821 7.006837 6.779386 7.066714 7.594088 7.172755 6.584767 7.941556 7.740925 8.493351 2.138325 4.402045 3.985139 3.243013 1.094397 5.709134 8.016094 7.303189 5.628497 6.879258 7.368781 8.594091 8.263192 8.995022 9.114348 8.660713 3.521853 4.704774 0.000000 6.823430 5.605609 3.340744 4.783102 8.065847 8.069925 7.875452 8.606583 8.613118 7.881796 9.112588 9.114291 9.210471 2.156939 4.035400 4.438845 2.650098 1.091032 5.085480 8.841598 8.864301 6.871313 8.314218 8.537698 9.701776 9.707223 9.842132 9.805121 9.201981 2.435994 5.670481 1.777252 0.000000 6.157329 4.858615 2.706698 4.722539 7.016285 7.103159 7.045896 7.336267 7.493370 7.224359 7.713074 7.787396 8.453892 2.138917 4.411839 3.976472 3.256296 1.094174 5.724368 7.555016 7.834574 6.339750 7.699990 7.981373 8.195628 8.322516 9.128413 8.905803 8.605848 3.542785 4.679033 1.761929 1.777744 0.000000 6.031808 5.659567 4.776757 3.343290 8.332518 8.712201 7.310856 9.170375 9.849948 8.181843 10.252147 10.561623 8.027890 4.038434 2.158036 4.431864 2.649646 5.087894 1.091068 9.117408 10.316251 7.195411 8.917286 8.225861 10.977489 11.492367 8.697936 8.752306 7.446251 2.436836 6.468194 5.774395 4.872141 5.792540 0.000000 5.021142 4.940038 4.712097 2.711587 7.383467 7.719207 6.236010 8.379692 8.967147 7.033298 9.536154 9.798113 6.784261 4.404749 2.137631 3.968396 3.243927 5.713271 1.094418 8.385370 9.419097 6.121873 7.781865 6.900485 10.352333 10.783157 7.332696 7.614962 6.135932 3.527512 5.862045 6.201716 5.779904 6.461820 1.778057 0.000000 4.992230 4.938670 4.712255 2.707908 7.406946 8.020428 6.222500 8.163136 9.243497 7.647922 9.365456 9.854272 6.742056 4.408770 2.138104 3.965256 3.249233 5.719702 1.094296 7.960943 9.854890 6.792677 8.529344 7.561251 10.043449 10.849301 7.503445 7.372711 6.060871 3.535572 5.854863 6.455748 5.782645 6.226229 1.778303 1.761004 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3183,1.4765,-.2139;-.232,.2309,-.1875;-1.9413,-1.2754,-.1965;-2.4128,1.0691,-.0326;2.5303,.3979,-.2059;2.7484,-.3149,.9903;1.6004,1.5701,-.2346;3.192,.0223,-1.3803;3.6329,-1.399,.9629;2.0504,.0785,2.268;4.0638,-1.0644,-1.3888;4.284,-1.7759,-.2108;2.2118,2.9382,-.2923;-3.2499,-1.545,-.1414;-3.7252,.7913,.0188;-1.5887,.0223,-.1392;-4.1943,-.5206,-.0322;-3.648,-2.9903,-.2025;-4.654,1.9637,.1362;3.0154,.5831,-2.2922;3.8143,-1.9532,1.8783;.9736,-.1084,2.2049;2.4401,-.4873,3.1163;2.1784,1.1441,2.4806;4.5666,-1.3502,-2.3062;4.963,-2.6218,-.2033;2.8684,3.0974,.5705;2.8359,3.0392,-1.1872;1.4412,3.711,-.3051;-5.2532,-.7394,.0109;.349,-.5967,-.2873;-3.2063,-3.5361,.6369;-4.7317,-3.112,-.1704;-3.2675,-3.446,-1.1216;-5.699,1.6513,.1666;-4.427,2.5306,1.0443;-4.5107,2.6411,-.7112; 0.6740602 0.2006832 0.1733820 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= 544 544 544 544 544 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 1.31578017e-01 -7.48035795e-01 1.81443264e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 7 7 7 7 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 1 1 0.004865204 0.011565523 0.002021164 -0.002612618 -0.008159075 -0.001785954 -0.007037881 -0.010019844 -0.000859366 -0.002656294 0.009763469 0.003004273 0.001565357 0.000661734 0.000403691 0.000273979 0.000716797 -0.002589929 -0.009307631 0.002235276 0.002082447 0.001260620 0.001296803 0.005136275 -0.001638592 -0.002097904 -0.003891270 0.001866724 0.001340554 -0.003858172 -0.001176527 -0.002403327 0.004158530 -0.003530875 -0.003794344 -0.000381317 -0.000947113 0.004630650 0.001478480 0.006613561 -0.004326255 -0.002372190 0.008042400 0.002028112 -0.001163617 -0.002279724 0.000593630 0.000495058 0.004530511 -0.000353501 -0.001043141 0.001005034 -0.004415037 -0.001272274 0.002611298 0.003934413 0.000412301 0.000642398 0.000693901 0.000719903 -0.000312490 -0.000205916 -0.001219239 0.001665644 0.000422636 0.001173015 -0.000514472 -0.001408161 -0.001154196 -0.001546139 0.001819445 -0.000019890 -0.000465418 -0.000741803 0.001284613 -0.000949301 -0.001234068 -0.000056246 -0.001597360 -0.000124842 -0.001526256 -0.001038114 -0.001051677 0.001721966 0.001702778 0.000740071 -0.000174412 0.000736164 -0.000139338 -0.000260134 -0.001293292 -0.001660374 -0.000160215 -0.001884645 -0.000559533 0.000130847 0.001050517 0.000665231 -0.001946941 0.001511861 -0.000289936 0.001713705 0.001539157 -0.001037159 0.001463707 0.000780422 -0.000119046 -0.002218746 -0.001475142 0.001032896 0.000553528 0.011565523 0.003052378 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.706170393605 -801.706172248778 -0.000001855172 -801.706172261728 -0.000000012951 -801.706172266843 -0.000000005115 -801.706172268124 -0.000000001281 -801.706172268229 -0.000000000105 -801.706172268243 -0.000000000014 -801.706172268335 -0.000000000092 -801.706172268 8 7.980972322914e+02 -4.561791100258e+03 1.612892505043e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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) PT91744.400S Mon Feb 6 18:00:40 2023 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 N N N N 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 H H -0.046271 -0.190360 -0.046285 -0.218848 0.680837 -0.123005 -0.441182 -0.072067 -0.238000 -0.686538 -0.247930 -0.045019 -0.562515 0.433729 0.600520 -0.342380 -0.511749 -0.562237 -0.596499 0.155074 0.152432 0.152068 0.164962 0.186524 0.158208 0.157338 0.174561 0.176214 0.168539 0.153871 0.370270 0.164109 0.178468 0.182240 0.177909 0.178145 0.164868 -0.00000 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16156 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77674 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48131 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07159 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11592 0.12021 0.12353 0.12835 0.13145 0.13609 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17523 0.17829 0.18075 0.18506 0.18666 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21873 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24241 0.24681 0.24838 0.25049 0.25445 0.25962 0.26401 0.26543 0.26793 0.27092 0.27420 0.27519 0.28147 0.28528 0.28716 0.29078 0.29883 0.29976 0.30156 0.31071 0.31276 0.31872 0.32236 0.32632 0.33056 0.33261 0.33800 0.34282 0.35264 0.35598 0.36117 0.37099 0.37180 0.37852 0.38819 0.39195 0.39757 0.40802 0.41279 0.41823 0.42610 0.42752 0.43886 0.44630 0.45224 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50491 0.52097 0.52376 0.53966 0.55157 0.55507 0.55808 0.56764 0.56853 0.57248 0.58133 0.58769 0.59193 0.59748 0.60067 0.60666 0.61069 0.61595 0.61850 0.62680 0.63414 0.63915 0.64109 0.65491 0.65787 0.66141 0.67024 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71170 0.71486 0.72249 0.72326 0.73563 0.73701 0.74259 0.74668 0.74923 0.75551 0.76131 0.77407 0.78258 0.78752 0.79995 0.81264 0.82057 0.83130 0.83600 0.84081 0.84770 0.84886 0.85473 0.86527 0.87962 0.89201 0.89761 0.90851 0.92021 0.92635 0.93988 0.94249 0.94794 0.96140 0.96238 0.97238 0.97407 0.98120 0.98879 0.99783 1.00117 1.01170 1.01797 1.02093 1.03070 1.03543 1.04322 1.04951 1.05892 1.07815 1.08188 1.10325 1.10796 1.11115 1.12709 1.15498 1.16121 1.19446 1.21669 1.22683 1.24205 1.24403 1.25454 1.27384 1.31504 1.32222 1.34416 1.34810 1.36357 1.37193 1.37438 1.38477 1.40964 1.41580 1.42966 1.44176 1.45912 1.46152 1.46511 1.47980 1.48577 1.49937 1.50493 1.50712 1.51024 1.51927 1.52798 1.54873 1.55386 1.56060 1.56472 1.56770 1.57167 1.57415 1.58558 1.58945 1.59880 1.61181 1.61688 1.62091 1.62530 1.62876 1.64862 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73307 1.75160 1.75388 1.75635 1.77120 1.78021 1.78558 1.79880 1.80837 1.81898 1.82768 1.83207 1.83320 1.84157 1.85519 1.86335 1.88250 1.89191 1.90813 1.92703 1.92778 1.93816 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01415 2.02449 2.04095 2.05167 2.05478 2.06190 2.07189 2.08341 2.10444 2.13543 2.15184 2.16544 2.17985 2.18604 2.20862 2.20873 2.22822 2.23372 2.23518 2.25155 2.26327 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40519 2.41158 2.41714 2.42195 2.45197 2.46118 2.46572 2.47383 2.48226 2.49275 2.51401 2.51728 2.52903 2.53265 2.53993 2.54217 2.55535 2.55926 2.57522 2.58111 2.59096 2.61031 2.61520 2.63785 2.64265 2.64404 2.66355 2.67266 2.68043 2.68599 2.70072 2.70784 2.71500 2.71956 2.73473 2.73747 2.75075 2.75609 2.77058 2.77866 2.78349 2.79868 2.80710 2.82215 2.83106 2.84067 2.86546 2.87308 2.88066 2.90433 2.91942 2.92910 2.94007 2.94906 2.95521 2.96050 2.97420 2.99013 3.00772 3.01736 3.02256 3.03024 3.04977 3.08523 3.11283 3.14118 3.18165 3.20678 3.21124 3.24943 3.27942 3.30132 3.35312 3.37721 3.39549 3.42105 3.44941 3.49579 3.54028 3.54844 3.58180 3.63534 3.68346 3.69660 3.77790 3.79699 3.79971 3.80071 3.80954 3.82576 3.83934 3.86568 3.87117 3.89914 3.90972 3.94331 3.96536 3.98204 4.03352 4.03598 4.04789 4.11409 4.17532 4.21479 4.25018 4.27500 4.34873 4.37726 4.43830 4.53625 4.59544 4.81545 4.85084 5.10975 5.32542 5.52062 23.61645 23.76022 23.89973 23.90465 23.91997 23.92683 23.96767 23.97744 23.99167 24.00669 24.02848 24.08686 24.09778 24.10951 24.18767 35.57178 35.60437 35.70001 35.72583 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 N N N N 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 H H -0.061211 -0.181989 -0.068788 -0.220297 0.700359 -0.122323 -0.291143 -0.119975 -0.313752 -0.704117 -0.216187 -0.067248 -0.608705 0.445687 0.578558 -0.326564 -0.617786 -0.507652 -0.516272 0.156885 0.151954 0.179469 0.161645 0.176658 0.160318 0.159626 0.176787 0.179286 0.170157 0.155278 0.367955 0.174667 0.163597 0.173982 0.161548 0.175073 0.174520 -0.00000 2.01389352e-01 -7.69736671e-01 1.71439220e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5119 -1.9565 0.4358 2.0687 -87.5746 -111.1117 -108.6949 2.9932 -1.6069 -0.9559 14.8858 -8.6513 -6.2345 2.9932 -1.6069 -0.9559 -108.7334 -7.1439 -0.0216 2.8128 -27.0082 -7.8667 21.4179 -1.0748 2.4218 -4.4684 -6028.0226 -1727.9013 -618.1982 -95.3185 -58.3412 43.4794 -4.9213 -11.2809 -7.8736 -1208.6127 -1157.4366 -389.9396 6.5761 6.6937 -14.4047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -801.7061723 3.774E-9 3.527E-6 10.2179499,-6.7747675,-3.4431824,-1.1385148,-4.126445,0.388772 C01 [X(C15H18N4)] -0.2255263 -0.7215077 -0.3016757 0.000009247 -0.000000623 0.000000578 -0.000003703 0.000002560 0.000007527 -0.000000245 -0.000004129 -0.000001694 -0.000002414 -0.000001397 -0.000003732 0.000003284 0.000001951 0.000001203 0.000002494 0.000001701 0.000000642 -0.000006099 0.000000740 -0.000008582 -0.000002681 0.000000879 0.000000193 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0.000002830 0.000005002 -0.000005952 0.000002549 0.000005304 -0.000008145 0.000003072 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2787,1.393,.5758;.2625,.2063,.1833;1.9525,-1.1952,-.4252;2.3824,1.1459,-.1421;-2.4564,.2531,.6966;-2.8737,-.1906,-.5744;-1.5387,1.4277,.8293;-2.9066,-.3956,1.8519;-3.7374,-1.2896,-.6411;-2.4055,.4994,-1.831;-3.761,-1.4926,1.7644;-4.1773,-1.9391,.5115;-2.1351,2.7245,1.2891;3.2332,-1.393,-.7551;3.6675,.9394,-.4708;1.5916,.0684,-.1345;4.1422,-.332,-.7901;3.6401,-2.7996,-1.0824;4.5592,2.1459,-.4784;-2.5783,-.04,2.8231;-4.071,-1.6382,-1.6134;-1.3332,.3471,-1.9906;-2.9328,.1164,-2.7068;-2.571,1.5796,-1.7782;-4.0988,-1.9913,2.6661;-4.8452,-2.7899,.4297;-2.9299,3.0408,.6042;-2.5973,2.603,2.275;-1.3758,3.5066,1.3445;5.1787,-.493,-1.0558;-.2905,-.6461,.1926;3.063,-3.1672,-1.9365;4.7027,-2.8674,-1.3201;3.4235,-3.4595,-.2368;5.5845,1.8903,-.7503;4.1787,2.8872,-1.1879;4.5609,2.6163,.5096; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization ferimzone_E CONF12 octanol EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2787,1.393,.5758;.2625,.2063,.1833;1.9525,-1.1952,-.4252;2.3824,1.1459,-.1421;-2.4564,.2531,.6966;-2.8737,-.1906,-.5744;-1.5387,1.4277,.8293;-2.9066,-.3956,1.8519;-3.7374,-1.2896,-.6411;-2.4055,.4994,-1.831;-3.761,-1.4926,1.7644;-4.1773,-1.9391,.5115;-2.1351,2.7245,1.2891;3.2332,-1.393,-.7551;3.6675,.9394,-.4708;1.5916,.0684,-.1345;4.1422,-.332,-.7901;3.6401,-2.7996,-1.0824;4.5592,2.1459,-.4784;-2.5783,-.04,2.8231;-4.071,-1.6382,-1.6134;-1.3332,.3471,-1.9906;-2.9328,.1164,-2.7068;-2.571,1.5796,-1.7782;-4.0988,-1.9913,2.6661;-4.8452,-2.7899,.4297;-2.9299,3.0408,.6042;-2.5973,2.603,2.275;-1.3758,3.5066,1.3445;5.1787,-.493,-1.0558;-.2905,-.6461,.1926;3.063,-3.1672,-1.9365;4.7027,-2.8674,-1.3201;3.4235,-3.4595,-.2368;5.5845,1.8903,-.7503;4.1787,2.8872,-1.1879;4.5609,2.6163,.5096; Optimization ferimzone_E CONF12 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 14 14 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/octanol/CONF12/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 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.362 1.2857 1.3735 1.0161 1.3372 1.3459 1.3425 1.3365 1.4094 1.4966 1.3993 1.3994 1.5081 1.4996 1.3932 1.085 1.3942 1.0854 1.0947 1.0916 1.0941 1.3937 1.0844 1.0847 1.0959 1.0957 1.0914 1.3976 1.5004 1.3942 1.5003 1.0821 1.0944 1.091 1.0942 1.0911 1.0944 1.0943 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A61 A62 A63 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 118.0206 122.5921 120.7945 116.3954 116.6777 116.3433 120.5696 120.2241 119.2041 118.2272 121.031 120.7417 124.2134 118.2683 117.5183 120.6902 119.3207 119.9879 121.4074 118.9938 119.5986 111.2202 110.9789 111.3773 107.9015 107.0054 108.1833 119.464 120.0587 120.4772 119.9845 119.8219 120.1934 110.272 110.35 111.0114 106.7614 109.2351 109.106 121.1171 116.8854 121.9975 121.4845 116.5195 121.9959 113.8087 119.5312 126.6574 117.7196 121.0808 121.1996 110.0068 111.7065 110.0671 108.8249 107.232 108.8857 111.8003 109.9571 110.0019 108.8933 108.9245 107.1402 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 178.7728 -6.7873 -1.1898 178.7615 176.4064 -4.1479 1.7378 -178.8165 0.1131 -179.896 179.4098 0.011 0.2166 -179.9037 -179.5437 -0.1759 -179.695 0.2234 -0.236 179.6824 -75.1776 104.8708 105.358 -74.5937 0.5704 -179.8251 -179.9633 -0.3588 -0.1794 179.6569 179.902 -0.2617 67.8348 -172.0308 -51.4337 -112.2489 7.8856 128.4827 121.4691 -120.8278 0.2655 -58.5763 59.1268 -179.7798 -0.4817 179.6284 179.9165 0.0265 0.267 -179.8826 -179.5683 0.2821 0.0654 -179.7844 179.9549 0.1051 -0.0679 179.912 179.9418 -0.0783 60.1219 -178.9105 -57.8248 -119.8874 1.0802 122.166 -0.1057 179.9144 -179.9787 0.0414 179.7185 -59.1991 58.5658 -0.4025 120.68 -121.5552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00044 0.00067 0.00215 0.00359 0.00553 0.00921 0.01294 0.01506 0.01619 0.01718 0.01746 0.01835 0.02041 0.02129 0.02164 0.02354 0.02466 0.02512 0.02609 0.02660 0.02757 0.02772 0.02906 0.05119 0.05264 0.05408 0.05425 0.05575 0.05636 0.05647 0.05654 0.05802 0.06643 0.10877 0.11427 0.11679 0.12125 0.12149 0.12212 0.12249 0.12258 0.12427 0.12512 0.13645 0.14087 0.14197 0.14454 0.14593 0.14679 0.14757 0.14920 0.17193 0.17427 0.18749 0.19161 0.19277 0.19483 0.19744 0.20284 0.21106 0.21370 0.22050 0.22155 0.24145 0.24999 0.28733 0.29986 0.30241 0.31178 0.31766 0.31868 0.32664 0.32893 0.33037 0.33147 0.33165 0.33603 0.33612 0.33741 0.34202 0.34270 0.34309 0.34433 0.34596 0.35346 0.35481 0.35527 0.35691 0.35743 0.36254 0.37940 0.40971 0.42376 0.44297 0.45384 0.45683 0.45940 0.46069 0.46889 0.49823 0.50218 0.53554 0.57769 0.72963 Angle between quadratic step and forces= 78.84 degrees. 1 2 0.00046320 0.00000015 0.00000014 0.00000001 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 A61 A62 A63 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 2.57387 2.42964 2.59554 1.92014 2.52695 2.54342 2.53695 2.52568 2.66341 2.82812 2.64434 2.64445 2.84990 2.83383 2.63281 2.05043 2.63461 2.05109 2.06878 2.06287 2.06760 2.63375 2.04922 2.04987 2.07087 2.07053 2.06250 2.64104 2.83532 2.63467 2.83514 2.04485 2.06811 2.06175 2.06769 2.06182 2.06815 2.06792 2.05985 2.13964 2.10826 2.03148 2.03641 2.03057 2.10434 2.09831 2.08050 2.06345 2.11239 2.10734 2.16793 2.06417 2.05108 2.10644 2.08254 2.09418 2.11896 2.07683 2.08739 1.94116 1.93695 1.94390 1.88324 1.86760 1.88815 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92461 1.92597 1.93751 1.86334 1.90651 1.90426 2.11389 2.04003 2.12926 2.12030 2.03365 2.12923 1.98634 2.08621 2.21059 2.05459 2.11326 2.11533 1.91998 1.94965 1.92103 1.89935 1.87155 1.90041 1.95128 1.91911 1.91990 1.90055 1.90109 1.86995 3.12017 -0.11846 -0.02077 3.11998 3.07887 -0.07239 0.03033 -3.12094 0.00197 -3.13978 3.13129 0.00019 0.00378 -3.13991 -3.13363 -0.00307 -3.13627 0.00390 -0.00412 3.13605 -1.31210 1.83034 1.83884 -1.30191 0.00995 -3.13854 -3.14095 -0.00626 -0.00313 3.13560 3.13988 -0.00457 1.18394 -3.00250 -0.89769 -1.95911 0.13763 2.24245 2.12004 -2.10884 0.00463 -1.02235 1.03196 -3.13775 -0.00841 3.13511 3.14013 0.00046 0.00466 -3.13954 -3.13406 0.00492 0.00114 -3.13783 3.14081 0.00183 -0.00118 3.14006 3.14058 -0.00137 1.04932 -3.12258 -1.00923 -2.09243 0.01885 2.13220 -0.00184 3.14010 -3.14122 0.00072 3.13668 -1.03322 1.02217 -0.00702 2.10626 -2.12154 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -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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0.00007 0.00026 0.00026 0.00025 0.00020 0.00020 0.00019 0.00044 0.00044 0.00040 0.00029 0.00029 0.00025 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00017 -0.00014 0.00074 0.00063 0.00070 0.00087 0.00076 0.00083 -0.00003 -0.00006 -0.00008 -0.00011 0.00074 0.00085 0.00091 0.00079 0.00090 0.00095 2.57385 2.42965 2.59554 1.92014 2.52694 2.54344 2.53695 2.52567 2.66341 2.82811 2.64435 2.64445 2.84991 2.83383 2.63281 2.05043 2.63461 2.05109 2.06877 2.06287 2.06760 2.63375 2.04922 2.04987 2.07087 2.07053 2.06250 2.64104 2.83533 2.63466 2.83515 2.04485 2.06812 2.06176 2.06767 2.06183 2.06812 2.06793 2.05985 2.13965 2.10829 2.03149 2.03640 2.03057 2.10435 2.09830 2.08050 2.06345 2.11240 2.10733 2.16793 2.06415 2.05110 2.10645 2.08253 2.09418 2.11896 2.07683 2.08739 1.94118 1.93693 1.94389 1.88323 1.86760 1.88816 2.08504 2.09542 2.10272 2.09412 2.09129 2.09777 1.92463 1.92596 1.93750 1.86334 1.90653 1.90424 2.11390 2.04005 2.12924 2.12031 2.03366 2.12922 1.98633 2.08622 2.21059 2.05459 2.11325 2.11534 1.91993 1.94963 1.92109 1.89930 1.87158 1.90045 1.95127 1.91919 1.91983 1.90060 1.90100 1.86999 3.11991 -0.11816 -0.02074 3.11984 3.07918 -0.07205 0.03009 -3.12114 0.00201 -3.13961 3.13135 0.00022 0.00386 -3.13979 -3.13375 -0.00315 -3.13628 0.00383 -0.00415 3.13596 -1.31200 1.83059 1.83896 -1.30163 0.00998 -3.13852 -3.14095 -0.00627 -0.00312 3.13561 3.13996 -0.00450 1.18420 -3.00224 -0.89744 -1.95891 0.13783 2.24264 2.12047 -2.10840 0.00504 -1.02206 1.03225 -3.13750 -0.00840 3.13511 3.14014 0.00047 0.00467 -3.13954 -3.13404 0.00493 0.00112 -3.13784 3.14078 0.00182 -0.00121 3.14005 3.14041 -0.00151 1.05007 -3.12195 -1.00854 -2.09156 0.01961 2.13303 -0.00187 3.14004 -3.14130 0.00062 3.13742 -1.03237 1.02307 -0.00624 2.10716 -2.12058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001971 0.000463 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.874914e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1305456040 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 -0.0317519574 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 1.362035 0.000000 3.560742 2.278274 0.000000 2.767246 2.341467 2.397034 0.000000 2.461021 2.767411 4.774403 4.991477 0.000000 3.250361 3.250815 4.931943 5.440562 1.409416 0.000000 1.285711 2.270147 4.543345 4.049405 1.496578 2.524227 0.000000 3.425407 3.631811 5.425478 5.858816 1.399324 2.435188 2.498292 0.000000 4.543126 4.349374 5.694790 6.605493 2.410478 1.399380 3.792188 2.775785 0.000000 3.333870 3.355871 4.882637 5.118034 2.540134 1.508104 2.947991 3.823107 2.527883 0.000000 4.676090 4.644903 6.125963 6.952538 2.426786 2.819992 3.787002 1.393225 2.414204 4.328071 0.000000 5.128883 4.941869 6.245378 7.278255 2.793010 2.436265 4.289341 2.407023 1.394178 3.817350 1.393722 0.000000 2.393344 3.648676 5.917064 4.994783 2.561715 3.537802 1.499598 3.262990 4.733563 3.841819 4.544606 5.150164 0.000000 4.676148 3.501897 1.337205 2.746977 6.098294 6.226799 5.765222 6.744532 6.972296 6.044311 7.434855 7.537717 7.067638 0.000000 4.107753 3.543898 2.738597 1.342495 6.271917 6.638933 5.388249 7.099054 7.735008 6.239012 8.129831 8.413737 6.320937 2.389500 0.000000 2.399380 1.373501 1.345922 1.336530 4.136641 4.494428 3.546190 4.939179 5.522629 4.363568 5.890131 6.142258 4.792702 2.283795 2.276187 0.000000 4.938164 4.035971 2.381792 2.387715 6.789312 7.020652 6.163726 7.527954 7.938958 6.681830 8.386503 8.572624 7.284912 1.397576 1.394208 2.663746 0.000000 5.973597 4.695228 2.419468 4.246544 7.046353 7.035229 6.953005 7.566262 7.543317 6.927668 8.036705 8.024416 8.336211 1.500386 3.788817 3.649685 2.535073 0.000000 5.008357 4.760410 4.238033 2.419048 7.360928 7.792130 6.277761 8.223647 8.981285 7.283422 9.353901 9.695002 6.947858 3.789337 1.500290 3.638801 2.532057 5.066369 0.000000 3.520228 3.885823 5.693380 5.899777 2.149989 3.413596 2.685170 1.085039 3.860804 4.688418 2.151636 3.392135 3.192497 6.957594 7.128806 5.113504 7.635850 7.844530 8.162282 0.000000 5.325675 5.040880 6.155595 7.180734 3.394134 2.146808 4.666893 3.861149 1.085392 2.718599 3.395088 2.148636 5.586234 7.358592 8.236208 6.096357 8.357107 7.816137 9.491567 4.946170 0.000000 2.965153 2.700385 3.952866 4.226161 2.914056 2.160560 3.026842 4.218088 3.206275 1.094749 4.835168 4.424437 4.129323 5.040498 5.259993 3.475220 5.646430 5.954856 6.343737 4.987143 3.402931 0.000000 4.410122 4.309373 5.549030 5.990677 3.439305 2.155187 4.020837 4.587450 2.625100 1.091622 4.823503 4.016300 4.837945 6.641269 7.017153 5.204685 7.343667 7.371823 8.075557 5.543403 2.360083 1.767706 0.000000 3.291023 3.709769 5.476516 5.234572 2.810271 2.162038 2.808537 4.146307 3.299376 1.094126 4.837808 4.494842 3.302894 6.600901 6.406087 4.723619 7.049632 7.631447 7.269815 4.877986 3.554144 1.759604 1.770360 0.000000 5.515065 5.478606 6.841685 7.728772 3.407833 3.904385 4.649492 2.151858 3.400145 5.412470 1.084400 2.156731 5.290669 8.113021 8.873859 6.668376 9.089170 8.636826 10.097827 2.478708 4.294120 5.899310 5.888128 5.902324 0.000000 6.194377 5.926763 7.034375 8.249537 3.877720 3.413356 5.374082 3.393141 2.150482 4.677794 2.154017 1.084743 6.204158 8.283425 9.337261 7.065456 9.396902 8.618916 10.659713 4.292858 2.469730 5.294581 4.684127 5.398048 2.489268 0.000000 3.121784 4.289962 6.545401 5.689338 2.829214 3.440123 2.142070 3.656004 4.577759 3.558731 4.752734 5.134570 1.095859 7.713064 7.007018 5.461284 7.958365 8.951014 7.619759 3.812922 5.302235 4.066777 4.417603 2.817796 5.562364 6.139678 0.000000 3.118920 4.277644 6.512960 5.723906 2.834305 3.999952 2.142911 3.044021 4.995620 4.617535 4.288175 5.122158 1.095676 7.690572 7.039574 5.456865 7.964338 8.908723 7.681579 2.699252 5.939655 4.988222 5.578004 4.180504 4.849185 6.127057 1.758962 0.000000 2.502428 3.863247 6.026348 4.680491 3.488990 4.426634 2.147953 4.222324 5.702953 4.493058 5.554944 6.180401 1.091429 7.046840 5.943172 4.776449 7.052683 8.415313 6.356046 4.026251 6.517876 4.594208 5.507303 3.859123 6.276008 7.246991 1.783309 1.781733 0.000000 6.000195 5.117944 3.361432 3.367562 7.869151 8.072498 7.236460 8.592852 8.961244 7.688063 9.427198 9.595932 8.327245 2.164617 2.162812 3.745832 1.082087 2.772860 2.771476 8.684652 9.337074 6.632107 8.300201 8.054545 10.107940 10.390433 8.999689 9.008149 8.044912 0.000000 2.074766 1.016096 2.390444 3.235329 2.398735 2.732934 2.502809 3.108099 3.604248 3.143310 3.902805 4.108599 3.995727 3.724559 4.315041 2.039565 4.551141 4.659657 5.636050 3.538514 4.305664 2.615357 3.996181 3.746792 4.736176 5.039586 4.552978 4.496050 4.444062 5.611963 0.000000 6.186567 4.869979 2.721390 4.720821 7.006837 6.779386 7.066714 7.594088 7.172755 6.584767 7.941556 7.740925 8.493351 2.138325 4.402045 3.985139 3.243013 1.094397 5.709134 8.016094 7.303189 5.628497 6.879258 7.368781 8.594091 8.263192 8.995022 9.114348 8.660713 3.521853 4.704774 0.000000 6.823430 5.605609 3.340744 4.783102 8.065847 8.069925 7.875452 8.606583 8.613118 7.881796 9.112588 9.114291 9.210471 2.156939 4.035400 4.438845 2.650098 1.091032 5.085480 8.841598 8.864301 6.871313 8.314218 8.537698 9.701776 9.707223 9.842132 9.805121 9.201981 2.435994 5.670481 1.777252 0.000000 6.157329 4.858615 2.706698 4.722539 7.016285 7.103159 7.045896 7.336267 7.493370 7.224359 7.713074 7.787396 8.453892 2.138917 4.411839 3.976472 3.256296 1.094174 5.724368 7.555016 7.834574 6.339750 7.699990 7.981373 8.195628 8.322516 9.128413 8.905803 8.605848 3.542785 4.679033 1.761929 1.777744 0.000000 6.031808 5.659567 4.776757 3.343290 8.332518 8.712201 7.310856 9.170375 9.849948 8.181843 10.252147 10.561623 8.027890 4.038434 2.158036 4.431864 2.649646 5.087894 1.091068 9.117408 10.316251 7.195411 8.917286 8.225861 10.977489 11.492367 8.697936 8.752306 7.446251 2.436836 6.468194 5.774395 4.872141 5.792540 0.000000 5.021142 4.940038 4.712097 2.711587 7.383467 7.719207 6.236010 8.379692 8.967147 7.033298 9.536154 9.798113 6.784261 4.404749 2.137631 3.968396 3.243927 5.713271 1.094418 8.385370 9.419097 6.121873 7.781865 6.900485 10.352333 10.783157 7.332696 7.614962 6.135932 3.527512 5.862045 6.201716 5.779904 6.461820 1.778057 0.000000 4.992230 4.938670 4.712255 2.707908 7.406946 8.020428 6.222500 8.163136 9.243497 7.647922 9.365456 9.854272 6.742056 4.408770 2.138104 3.965256 3.249233 5.719702 1.094296 7.960943 9.854890 6.792677 8.529344 7.561251 10.043449 10.849301 7.503445 7.372711 6.060871 3.535572 5.854863 6.455748 5.782645 6.226229 1.778303 1.761004 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3183,1.4765,-.2139;-.232,.2309,-.1875;-1.9413,-1.2754,-.1965;-2.4128,1.0691,-.0326;2.5303,.3979,-.2059;2.7484,-.3149,.9903;1.6004,1.5701,-.2346;3.192,.0223,-1.3803;3.6329,-1.399,.9629;2.0504,.0785,2.268;4.0638,-1.0644,-1.3888;4.284,-1.7759,-.2108;2.2118,2.9382,-.2923;-3.2499,-1.545,-.1414;-3.7252,.7913,.0188;-1.5887,.0223,-.1392;-4.1943,-.5206,-.0322;-3.648,-2.9903,-.2025;-4.654,1.9637,.1362;3.0154,.5831,-2.2922;3.8143,-1.9532,1.8783;.9736,-.1084,2.2049;2.4401,-.4873,3.1163;2.1784,1.1441,2.4806;4.5666,-1.3502,-2.3062;4.963,-2.6218,-.2033;2.8684,3.0974,.5705;2.8359,3.0392,-1.1872;1.4412,3.711,-.3051;-5.2532,-.7394,.0109;.349,-.5967,-.2873;-3.2063,-3.5361,.6369;-4.7317,-3.112,-.1704;-3.2675,-3.446,-1.1216;-5.699,1.6513,.1666;-4.427,2.5306,1.0443;-4.5107,2.6411,-.7112; 0.6740602 0.2006832 0.1733820 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172268317 -801.706172268 1 7.980972336143e+02 -4.561791100514e+03 1.612892503977e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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. 11461 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9686593480. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 138601 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D+02 8.79D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.41D+01 1.09D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.35D-01 6.40D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.17D-03 4.00D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.92D-06 1.03D-04. 97 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.52D-09 6.05D-06. 32 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.32D-12 1.41D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 6.70D-15 7.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 687 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 368.398 -9.405 301.086 -18.229 -2.508 229.665 374.482 -13.071 331.394 -19.827 -4.361 263.175 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT20632.900S Mon Feb 6 18:43:57 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16156 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77674 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48131 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07159 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11592 0.12021 0.12353 0.12835 0.13145 0.13609 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17523 0.17829 0.18075 0.18506 0.18666 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21873 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24241 0.24681 0.24838 0.25049 0.25445 0.25962 0.26401 0.26543 0.26793 0.27092 0.27420 0.27519 0.28147 0.28528 0.28716 0.29078 0.29883 0.29976 0.30156 0.31071 0.31276 0.31872 0.32236 0.32632 0.33056 0.33261 0.33800 0.34282 0.35264 0.35598 0.36117 0.37099 0.37180 0.37852 0.38819 0.39195 0.39757 0.40802 0.41279 0.41823 0.42610 0.42752 0.43886 0.44630 0.45224 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50491 0.52097 0.52376 0.53966 0.55157 0.55507 0.55808 0.56764 0.56853 0.57248 0.58133 0.58769 0.59193 0.59748 0.60067 0.60666 0.61069 0.61595 0.61850 0.62680 0.63414 0.63915 0.64109 0.65491 0.65787 0.66141 0.67024 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71170 0.71486 0.72249 0.72326 0.73563 0.73701 0.74259 0.74668 0.74923 0.75551 0.76131 0.77407 0.78258 0.78752 0.79995 0.81264 0.82057 0.83130 0.83600 0.84081 0.84770 0.84886 0.85473 0.86527 0.87962 0.89201 0.89761 0.90851 0.92021 0.92635 0.93988 0.94249 0.94794 0.96140 0.96238 0.97238 0.97407 0.98120 0.98879 0.99783 1.00117 1.01170 1.01797 1.02093 1.03070 1.03543 1.04322 1.04951 1.05892 1.07815 1.08188 1.10325 1.10796 1.11115 1.12709 1.15498 1.16121 1.19446 1.21669 1.22683 1.24205 1.24403 1.25454 1.27384 1.31504 1.32222 1.34416 1.34810 1.36357 1.37193 1.37438 1.38477 1.40964 1.41580 1.42966 1.44176 1.45912 1.46152 1.46511 1.47980 1.48577 1.49937 1.50493 1.50712 1.51024 1.51927 1.52798 1.54873 1.55386 1.56060 1.56472 1.56770 1.57167 1.57415 1.58558 1.58945 1.59880 1.61181 1.61688 1.62091 1.62530 1.62876 1.64862 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73307 1.75160 1.75388 1.75635 1.77120 1.78021 1.78558 1.79880 1.80837 1.81898 1.82768 1.83207 1.83320 1.84157 1.85519 1.86335 1.88250 1.89191 1.90813 1.92703 1.92778 1.93816 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01415 2.02449 2.04095 2.05167 2.05478 2.06190 2.07189 2.08341 2.10444 2.13543 2.15184 2.16544 2.17985 2.18604 2.20862 2.20873 2.22822 2.23372 2.23518 2.25155 2.26327 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40519 2.41158 2.41714 2.42195 2.45197 2.46118 2.46572 2.47383 2.48226 2.49275 2.51401 2.51728 2.52903 2.53265 2.53993 2.54217 2.55535 2.55926 2.57522 2.58111 2.59096 2.61031 2.61520 2.63785 2.64265 2.64404 2.66355 2.67266 2.68043 2.68599 2.70072 2.70784 2.71500 2.71956 2.73473 2.73747 2.75075 2.75609 2.77058 2.77866 2.78349 2.79868 2.80710 2.82215 2.83106 2.84067 2.86546 2.87308 2.88066 2.90433 2.91942 2.92910 2.94007 2.94906 2.95521 2.96050 2.97420 2.99013 3.00772 3.01736 3.02256 3.03024 3.04977 3.08523 3.11283 3.14118 3.18165 3.20678 3.21124 3.24943 3.27942 3.30132 3.35312 3.37721 3.39549 3.42105 3.44941 3.49579 3.54028 3.54844 3.58180 3.63534 3.68346 3.69660 3.77790 3.79699 3.79971 3.80071 3.80954 3.82576 3.83934 3.86568 3.87117 3.89914 3.90972 3.94331 3.96536 3.98204 4.03352 4.03598 4.04789 4.11409 4.17532 4.21479 4.25018 4.27500 4.34873 4.37726 4.43830 4.53625 4.59544 4.81545 4.85084 5.10975 5.32542 5.52062 23.61645 23.76022 23.89973 23.90465 23.91997 23.92683 23.96767 23.97744 23.99167 24.00669 24.02848 24.08686 24.09778 24.10951 24.18767 35.57178 35.60437 35.70001 35.72583 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 N N N N 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 H H -0.061211 -0.181989 -0.068788 -0.220297 0.700359 -0.122323 -0.291142 -0.119975 -0.313752 -0.704117 -0.216187 -0.067248 -0.608705 0.445687 0.578558 -0.326564 -0.617786 -0.507652 -0.516272 0.156885 0.151954 0.179469 0.161645 0.176658 0.160318 0.159626 0.176787 0.179286 0.170157 0.155278 0.367955 0.174667 0.163597 0.173982 0.161548 0.175073 0.174520 -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 N N N N C C C C C C C C C C C C C C C -0.061211 0.185967 -0.068788 -0.220297 0.700359 -0.122323 -0.291142 0.036910 -0.161799 -0.186345 -0.055870 0.092378 -0.082475 0.445687 0.578558 -0.326564 -0.462508 0.004595 -0.005130 -0.00000 2.01388955e-01 -7.69734537e-01 1.71438642e-01 3.68398008e+02 -9.40484667e+00 3.01085903e+02 -1.82287463e+01 -2.50841600e+00 2.29664988e+02 -10.3943 -7.2036 0.0008 0.0010 0.0011 11.4311 25.6600 28.6764 44.4310 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 24.9994 28.2047 44.3436 59.9416 60.6021 78.0442 105.0018 107.8424 154.8144 167.2174 170.3510 174.1758 206.0844 217.2313 236.1255 264.2248 306.6955 343.1098 350.0229 396.9153 419.4475 473.5090 491.3847 510.4896 538.4784 554.6988 564.6872 571.6256 582.7158 627.8887 640.4116 653.9060 714.3023 746.7562 761.5118 779.5044 803.8801 823.8389 836.9494 886.6437 961.3872 967.9205 980.5440 1007.6881 1009.2595 1012.4354 1027.2308 1040.5618 1045.5866 1053.0529 1060.4243 1061.2525 1064.5773 1076.1046 1099.8255 1151.0332 1170.5496 1184.7326 1207.0078 1221.8106 1264.6923 1296.6952 1302.6874 1320.0018 1359.7612 1371.7969 1399.0400 1401.9876 1408.2650 1415.9455 1455.8145 1458.9544 1462.2494 1464.0535 1465.3881 1465.9698 1473.5627 1476.1422 1484.1588 1486.9318 1510.5818 1551.4172 1581.1471 1605.6047 1609.6381 1636.4187 1676.2807 3013.8202 3025.1558 3030.1807 3031.1399 3061.9128 3075.8181 3085.7849 3086.9222 3106.6389 3114.0665 3118.8142 3120.0022 3158.5969 3165.0002 3175.0180 3187.6322 3201.3892 3515.4118 3.8149 3.7571 4.6047 3.0190 1.1847 1.0632 1.4036 2.3083 3.6840 1.9936 1.4029 2.7029 5.2548 4.6837 3.0693 3.0206 2.9659 3.5918 4.6585 3.3185 4.0484 2.9424 3.7154 1.1600 4.8378 4.7625 4.7218 3.4117 3.9685 4.5302 4.4761 3.4106 4.9486 1.8810 3.9474 1.9489 6.8445 4.6490 1.2331 1.3151 3.2077 1.3949 3.0918 1.3152 3.6842 1.6251 1.7178 1.5583 1.6038 1.6684 1.6044 2.0382 1.7929 2.7467 3.3126 1.6626 3.2966 1.1065 1.4708 2.6188 7.8065 3.3252 1.9586 4.1071 3.6219 1.9515 1.2825 1.2592 1.4355 1.2301 1.0938 1.0937 1.4703 1.0438 1.0964 1.2439 1.2675 1.0567 2.3520 1.4442 2.3873 2.4474 6.7738 5.7834 5.0866 5.6896 8.7088 1.0372 1.0376 1.0371 1.0372 1.0998 1.1003 1.1005 1.1006 1.1014 1.1017 1.1026 1.1023 1.0872 1.0890 1.0931 1.0980 1.0932 1.0769 0.0014 0.0018 0.0053 0.0064 0.0026 0.0038 0.0091 0.0158 0.0520 0.0328 0.0240 0.0483 0.1315 0.1302 0.1008 0.1242 0.1644 0.2491 0.3363 0.3080 0.4197 0.3887 0.5286 0.1781 0.8265 0.8634 0.8871 0.6568 0.7939 1.0523 1.0816 0.8592 1.4876 0.6180 1.3487 0.6977 2.6060 1.8591 0.5089 0.6091 1.7468 0.7700 1.7514 0.7869 2.2110 0.9814 1.0680 0.9941 1.0331 1.0901 1.0630 1.3525 1.1972 1.8740 2.3608 1.2978 2.6613 0.9150 1.2625 2.3033 7.3566 3.2942 1.9583 4.2163 3.9456 2.1637 1.4790 1.4582 1.6774 1.4531 1.3659 1.3716 1.8523 1.3181 1.3871 1.5750 1.6216 1.3566 3.0524 1.8813 3.2095 3.4707 9.9776 8.7844 7.7649 8.9768 14.4179 5.5507 5.5949 5.6108 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Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF12 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 14 14 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1305456040 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 -0.0317519574 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362035 0.000000 3.560742 2.278274 0.000000 2.767246 2.341467 2.397034 0.000000 2.461021 2.767411 4.774403 4.991477 0.000000 3.250361 3.250815 4.931943 5.440562 1.409416 0.000000 1.285711 2.270147 4.543345 4.049405 1.496578 2.524227 0.000000 3.425407 3.631811 5.425478 5.858816 1.399324 2.435188 2.498292 0.000000 4.543126 4.349374 5.694790 6.605493 2.410478 1.399380 3.792188 2.775785 0.000000 3.333870 3.355871 4.882637 5.118034 2.540134 1.508104 2.947991 3.823107 2.527883 0.000000 4.676090 4.644903 6.125963 6.952538 2.426786 2.819992 3.787002 1.393225 2.414204 4.328071 0.000000 5.128883 4.941869 6.245378 7.278255 2.793010 2.436265 4.289341 2.407023 1.394178 3.817350 1.393722 0.000000 2.393344 3.648676 5.917064 4.994783 2.561715 3.537802 1.499598 3.262990 4.733563 3.841819 4.544606 5.150164 0.000000 4.676148 3.501897 1.337205 2.746977 6.098294 6.226799 5.765222 6.744532 6.972296 6.044311 7.434855 7.537717 7.067638 0.000000 4.107753 3.543898 2.738597 1.342495 6.271917 6.638933 5.388249 7.099054 7.735008 6.239012 8.129831 8.413737 6.320937 2.389500 0.000000 2.399380 1.373501 1.345922 1.336530 4.136641 4.494428 3.546190 4.939179 5.522629 4.363568 5.890131 6.142258 4.792702 2.283795 2.276187 0.000000 4.938164 4.035971 2.381792 2.387715 6.789312 7.020652 6.163726 7.527954 7.938958 6.681830 8.386503 8.572624 7.284912 1.397576 1.394208 2.663746 0.000000 5.973597 4.695228 2.419468 4.246544 7.046353 7.035229 6.953005 7.566262 7.543317 6.927668 8.036705 8.024416 8.336211 1.500386 3.788817 3.649685 2.535073 0.000000 5.008357 4.760410 4.238033 2.419048 7.360928 7.792130 6.277761 8.223647 8.981285 7.283422 9.353901 9.695002 6.947858 3.789337 1.500290 3.638801 2.532057 5.066369 0.000000 3.520228 3.885823 5.693380 5.899777 2.149989 3.413596 2.685170 1.085039 3.860804 4.688418 2.151636 3.392135 3.192497 6.957594 7.128806 5.113504 7.635850 7.844530 8.162282 0.000000 5.325675 5.040880 6.155595 7.180734 3.394134 2.146808 4.666893 3.861149 1.085392 2.718599 3.395088 2.148636 5.586234 7.358592 8.236208 6.096357 8.357107 7.816137 9.491567 4.946170 0.000000 2.965153 2.700385 3.952866 4.226161 2.914056 2.160560 3.026842 4.218088 3.206275 1.094749 4.835168 4.424437 4.129323 5.040498 5.259993 3.475220 5.646430 5.954856 6.343737 4.987143 3.402931 0.000000 4.410122 4.309373 5.549030 5.990677 3.439305 2.155187 4.020837 4.587450 2.625100 1.091622 4.823503 4.016300 4.837945 6.641269 7.017153 5.204685 7.343667 7.371823 8.075557 5.543403 2.360083 1.767706 0.000000 3.291023 3.709769 5.476516 5.234572 2.810271 2.162038 2.808537 4.146307 3.299376 1.094126 4.837808 4.494842 3.302894 6.600901 6.406087 4.723619 7.049632 7.631447 7.269815 4.877986 3.554144 1.759604 1.770360 0.000000 5.515065 5.478606 6.841685 7.728772 3.407833 3.904385 4.649492 2.151858 3.400145 5.412470 1.084400 2.156731 5.290669 8.113021 8.873859 6.668376 9.089170 8.636826 10.097827 2.478708 4.294120 5.899310 5.888128 5.902324 0.000000 6.194377 5.926763 7.034375 8.249537 3.877720 3.413356 5.374082 3.393141 2.150482 4.677794 2.154017 1.084743 6.204158 8.283425 9.337261 7.065456 9.396902 8.618916 10.659713 4.292858 2.469730 5.294581 4.684127 5.398048 2.489268 0.000000 3.121784 4.289962 6.545401 5.689338 2.829214 3.440123 2.142070 3.656004 4.577759 3.558731 4.752734 5.134570 1.095859 7.713064 7.007018 5.461284 7.958365 8.951014 7.619759 3.812922 5.302235 4.066777 4.417603 2.817796 5.562364 6.139678 0.000000 3.118920 4.277644 6.512960 5.723906 2.834305 3.999952 2.142911 3.044021 4.995620 4.617535 4.288175 5.122158 1.095676 7.690572 7.039574 5.456865 7.964338 8.908723 7.681579 2.699252 5.939655 4.988222 5.578004 4.180504 4.849185 6.127057 1.758962 0.000000 2.502428 3.863247 6.026348 4.680491 3.488990 4.426634 2.147953 4.222324 5.702953 4.493058 5.554944 6.180401 1.091429 7.046840 5.943172 4.776449 7.052683 8.415313 6.356046 4.026251 6.517876 4.594208 5.507303 3.859123 6.276008 7.246991 1.783309 1.781733 0.000000 6.000195 5.117944 3.361432 3.367562 7.869151 8.072498 7.236460 8.592852 8.961244 7.688063 9.427198 9.595932 8.327245 2.164617 2.162812 3.745832 1.082087 2.772860 2.771476 8.684652 9.337074 6.632107 8.300201 8.054545 10.107940 10.390433 8.999689 9.008149 8.044912 0.000000 2.074766 1.016096 2.390444 3.235329 2.398735 2.732934 2.502809 3.108099 3.604248 3.143310 3.902805 4.108599 3.995727 3.724559 4.315041 2.039565 4.551141 4.659657 5.636050 3.538514 4.305664 2.615357 3.996181 3.746792 4.736176 5.039586 4.552978 4.496050 4.444062 5.611963 0.000000 6.186567 4.869979 2.721390 4.720821 7.006837 6.779386 7.066714 7.594088 7.172755 6.584767 7.941556 7.740925 8.493351 2.138325 4.402045 3.985139 3.243013 1.094397 5.709134 8.016094 7.303189 5.628497 6.879258 7.368781 8.594091 8.263192 8.995022 9.114348 8.660713 3.521853 4.704774 0.000000 6.823430 5.605609 3.340744 4.783102 8.065847 8.069925 7.875452 8.606583 8.613118 7.881796 9.112588 9.114291 9.210471 2.156939 4.035400 4.438845 2.650098 1.091032 5.085480 8.841598 8.864301 6.871313 8.314218 8.537698 9.701776 9.707223 9.842132 9.805121 9.201981 2.435994 5.670481 1.777252 0.000000 6.157329 4.858615 2.706698 4.722539 7.016285 7.103159 7.045896 7.336267 7.493370 7.224359 7.713074 7.787396 8.453892 2.138917 4.411839 3.976472 3.256296 1.094174 5.724368 7.555016 7.834574 6.339750 7.699990 7.981373 8.195628 8.322516 9.128413 8.905803 8.605848 3.542785 4.679033 1.761929 1.777744 0.000000 6.031808 5.659567 4.776757 3.343290 8.332518 8.712201 7.310856 9.170375 9.849948 8.181843 10.252147 10.561623 8.027890 4.038434 2.158036 4.431864 2.649646 5.087894 1.091068 9.117408 10.316251 7.195411 8.917286 8.225861 10.977489 11.492367 8.697936 8.752306 7.446251 2.436836 6.468194 5.774395 4.872141 5.792540 0.000000 5.021142 4.940038 4.712097 2.711587 7.383467 7.719207 6.236010 8.379692 8.967147 7.033298 9.536154 9.798113 6.784261 4.404749 2.137631 3.968396 3.243927 5.713271 1.094418 8.385370 9.419097 6.121873 7.781865 6.900485 10.352333 10.783157 7.332696 7.614962 6.135932 3.527512 5.862045 6.201716 5.779904 6.461820 1.778057 0.000000 4.992230 4.938670 4.712255 2.707908 7.406946 8.020428 6.222500 8.163136 9.243497 7.647922 9.365456 9.854272 6.742056 4.408770 2.138104 3.965256 3.249233 5.719702 1.094296 7.960943 9.854890 6.792677 8.529344 7.561251 10.043449 10.849301 7.503445 7.372711 6.060871 3.535572 5.854863 6.455748 5.782645 6.226229 1.778303 1.761004 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3183,1.4765,-.2139;-.232,.2309,-.1875;-1.9413,-1.2754,-.1965;-2.4128,1.0691,-.0326;2.5303,.3979,-.2059;2.7484,-.3149,.9903;1.6004,1.5701,-.2346;3.192,.0223,-1.3803;3.6329,-1.399,.9629;2.0504,.0785,2.268;4.0638,-1.0644,-1.3888;4.284,-1.7759,-.2108;2.2118,2.9382,-.2923;-3.2499,-1.545,-.1414;-3.7252,.7913,.0188;-1.5887,.0223,-.1392;-4.1943,-.5206,-.0322;-3.648,-2.9903,-.2025;-4.654,1.9637,.1362;3.0154,.5831,-2.2922;3.8143,-1.9532,1.8783;.9736,-.1084,2.2049;2.4401,-.4873,3.1163;2.1784,1.1441,2.4806;4.5666,-1.3502,-2.3062;4.963,-2.6218,-.2033;2.8684,3.0974,.5705;2.8359,3.0392,-1.1872;1.4412,3.711,-.3051;-5.2532,-.7394,.0109;.349,-.5967,-.2873;-3.2063,-3.5361,.6369;-4.7317,-3.112,-.1704;-3.2675,-3.446,-1.1216;-5.699,1.6513,.1666;-4.427,2.5306,1.0443;-4.5107,2.6411,-.7112; 0.6740602 0.2006832 0.1733820 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172268231 -801.706172268 1 7.980972317184e+02 -4.561791100832e+03 1.612892506191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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. PT239S Mon Feb 6 18:44:28 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16156 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77674 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48131 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07159 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11592 0.12021 0.12353 0.12835 0.13145 0.13609 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17523 0.17829 0.18075 0.18506 0.18666 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21873 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24241 0.24681 0.24838 0.25049 0.25445 0.25962 0.26401 0.26543 0.26793 0.27092 0.27420 0.27519 0.28147 0.28528 0.28716 0.29078 0.29883 0.29976 0.30156 0.31071 0.31276 0.31872 0.32236 0.32632 0.33056 0.33261 0.33800 0.34282 0.35264 0.35598 0.36117 0.37099 0.37180 0.37852 0.38819 0.39195 0.39757 0.40802 0.41279 0.41823 0.42610 0.42752 0.43886 0.44630 0.45224 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50491 0.52097 0.52376 0.53966 0.55157 0.55507 0.55808 0.56764 0.56853 0.57248 0.58133 0.58769 0.59193 0.59748 0.60067 0.60666 0.61069 0.61595 0.61850 0.62680 0.63414 0.63915 0.64109 0.65491 0.65787 0.66141 0.67024 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71170 0.71486 0.72249 0.72326 0.73563 0.73701 0.74259 0.74668 0.74923 0.75551 0.76131 0.77407 0.78258 0.78752 0.79995 0.81264 0.82057 0.83130 0.83600 0.84081 0.84770 0.84886 0.85473 0.86527 0.87962 0.89201 0.89761 0.90851 0.92021 0.92635 0.93988 0.94249 0.94794 0.96140 0.96238 0.97238 0.97407 0.98120 0.98879 0.99783 1.00117 1.01170 1.01797 1.02093 1.03070 1.03543 1.04322 1.04951 1.05892 1.07815 1.08188 1.10325 1.10796 1.11115 1.12709 1.15498 1.16121 1.19446 1.21669 1.22683 1.24205 1.24403 1.25454 1.27384 1.31504 1.32222 1.34416 1.34810 1.36357 1.37193 1.37438 1.38477 1.40964 1.41580 1.42966 1.44176 1.45912 1.46152 1.46511 1.47980 1.48577 1.49937 1.50493 1.50712 1.51024 1.51927 1.52798 1.54873 1.55386 1.56060 1.56472 1.56770 1.57167 1.57415 1.58558 1.58945 1.59880 1.61181 1.61688 1.62091 1.62530 1.62876 1.64862 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73307 1.75160 1.75388 1.75635 1.77120 1.78021 1.78558 1.79880 1.80837 1.81898 1.82768 1.83207 1.83320 1.84157 1.85519 1.86335 1.88250 1.89191 1.90813 1.92703 1.92778 1.93816 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01415 2.02449 2.04095 2.05167 2.05478 2.06190 2.07189 2.08341 2.10444 2.13543 2.15184 2.16544 2.17985 2.18604 2.20862 2.20873 2.22822 2.23372 2.23518 2.25155 2.26327 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40519 2.41158 2.41714 2.42195 2.45197 2.46118 2.46572 2.47383 2.48226 2.49275 2.51401 2.51728 2.52903 2.53265 2.53993 2.54217 2.55535 2.55926 2.57522 2.58111 2.59096 2.61031 2.61520 2.63785 2.64265 2.64404 2.66355 2.67266 2.68043 2.68599 2.70072 2.70784 2.71500 2.71956 2.73473 2.73747 2.75075 2.75609 2.77058 2.77866 2.78349 2.79868 2.80710 2.82215 2.83106 2.84067 2.86546 2.87308 2.88066 2.90433 2.91942 2.92910 2.94007 2.94906 2.95521 2.96050 2.97420 2.99013 3.00772 3.01736 3.02256 3.03024 3.04977 3.08523 3.11283 3.14118 3.18165 3.20678 3.21124 3.24943 3.27942 3.30132 3.35312 3.37721 3.39549 3.42105 3.44941 3.49579 3.54028 3.54844 3.58180 3.63534 3.68346 3.69660 3.77790 3.79699 3.79971 3.80071 3.80954 3.82576 3.83934 3.86568 3.87117 3.89914 3.90972 3.94331 3.96536 3.98204 4.03352 4.03598 4.04789 4.11409 4.17532 4.21479 4.25018 4.27500 4.34873 4.37726 4.43830 4.53625 4.59544 4.81545 4.85084 5.10975 5.32542 5.52062 23.61645 23.76022 23.89973 23.90465 23.91997 23.92683 23.96767 23.97744 23.99167 24.00669 24.02848 24.08686 24.09778 24.10951 24.18767 35.57178 35.60437 35.70001 35.72583 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 N N N N 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 H H -0.061211 -0.181988 -0.068787 -0.220298 0.700359 -0.122323 -0.291143 -0.119975 -0.313752 -0.704117 -0.216187 -0.067248 -0.608705 0.445687 0.578558 -0.326564 -0.617786 -0.507652 -0.516272 0.156885 0.151954 0.179469 0.161645 0.176658 0.160318 0.159626 0.176787 0.179286 0.170157 0.155278 0.367955 0.174667 0.163597 0.173982 0.161548 0.175073 0.174520 -0.00000 0.5119 -1.9565 0.4358 2.0687 -87.5746 -111.1117 -108.6949 2.9932 -1.6069 -0.9559 14.8858 -8.6513 -6.2345 2.9932 -1.6069 -0.9559 -108.7334 -7.1439 -0.0216 2.8128 -27.0083 -7.8667 21.4179 -1.0748 2.4218 -4.4684 -6028.0225 -1727.9013 -618.1982 -95.3186 -58.3411 43.4794 -4.9213 -11.2809 -7.8736 -1208.6126 -1157.4366 -389.9396 6.5761 6.6937 -14.4047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-06T00:00:00.000 0 Wavefunction ferimzone_ECONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061723 RMSD=6.541e-09 Dipole=-0.2255265,-0.7215097,-0.3016766 Quadrupole=10.2179481,-6.7747649,-3.4431832,-1.1385133,-4.12644,0.3887723 PG=C01 [X(C15H18N4)] 0 -0.2786753691 1.392959458 0.5758108029 0 0.262546356 0.2062976264 0.1833163239 0 1.9525178088 -1.1952080502 -0.4252148872 0 2.382381184 1.1459099166 -0.1420982886 0 -2.4564374442 0.2530573209 0.6966426766 0 -2.8737197131 -0.1905965276 -0.5743810027 0 -1.5386645792 1.4277208566 0.8293271494 0 -2.9065973804 -0.3955962187 1.8519399581 0 -3.7373932598 -1.2896303969 -0.6411433421 0 -2.4055015869 0.4993580363 -1.8310083823 0 -3.7610261091 -1.4925757774 1.7643989055 0 -4.1772506722 -1.9390680088 0.5114569638 0 -2.13508655 2.724515415 1.2891074869 0 3.2332041291 -1.3930276159 -0.7551054846 0 3.6675181387 0.9394126709 -0.4708435351 0 1.5916283624 0.0684287849 -0.1345475885 0 4.1421907659 -0.3320219438 -0.7901489137 0 3.6400625217 -2.7996256199 -1.0823762574 0 4.5592315762 2.1459207112 -0.4783952049 0 -2.5783398902 -0.0399934144 2.8230749697 0 -4.0710499251 -1.6382487967 -1.6133647793 0 -1.3331950515 0.3471457944 -1.9905861396 0 -2.9327593608 0.1163848577 -2.7067757807 0 -2.5709886737 1.5796059282 -1.7781850716 0 -4.0988044151 -1.9912878645 2.6661285218 0 -4.845176158 -2.7898654245 0.4296900751 0 -2.9299451839 3.0408348968 0.6042365446 0 -2.5973281533 2.6029706066 2.2750411936 0 -1.3758292183 3.5066150227 1.3444831752 0 5.1787333506 -0.4929960722 -1.0558149812 0 -0.2904662019 -0.6460763784 0.1926034745 0 3.062983249 -3.1672059743 -1.9365238336 0 4.7027232401 -2.8673658814 -1.3201046512 0 3.4235407933 -3.459454853 -0.2368234317 0 5.584486543 1.8903244223 -0.7503363339 0 4.1787106973 2.8872171136 -1.1879261152 0 4.5608848991 2.6163313372 0.5096302161 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2787,1.393,.5758;.2625,.2063,.1833;1.9525,-1.1952,-.4252;2.3824,1.1459,-.1421;-2.4564,.2531,.6966;-2.8737,-.1906,-.5744;-1.5387,1.4277,.8293;-2.9066,-.3956,1.8519;-3.7374,-1.2896,-.6411;-2.4055,.4994,-1.831;-3.761,-1.4926,1.7644;-4.1773,-1.9391,.5115;-2.1351,2.7245,1.2891;3.2332,-1.393,-.7551;3.6675,.9394,-.4708;1.5916,.0684,-.1345;4.1422,-.332,-.7901;3.6401,-2.7996,-1.0824;4.5592,2.1459,-.4784;-2.5783,-.04,2.8231;-4.071,-1.6382,-1.6134;-1.3332,.3471,-1.9906;-2.9328,.1164,-2.7068;-2.571,1.5796,-1.7782;-4.0988,-1.9913,2.6661;-4.8452,-2.7899,.4297;-2.9299,3.0408,.6042;-2.5973,2.603,2.275;-1.3758,3.5066,1.3445;5.1787,-.493,-1.0558;-.2905,-.6461,.1926;3.063,-3.1672,-1.9365;4.7027,-2.8674,-1.3201;3.4235,-3.4595,-.2368;5.5845,1.8903,-.7503;4.1787,2.8872,-1.1879;4.5609,2.6163,.5096; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF12 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 14 14 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1349.1305456040 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 -0.0317519574 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362035 0.000000 3.560742 2.278274 0.000000 2.767246 2.341467 2.397034 0.000000 2.461021 2.767411 4.774403 4.991477 0.000000 3.250361 3.250815 4.931943 5.440562 1.409416 0.000000 1.285711 2.270147 4.543345 4.049405 1.496578 2.524227 0.000000 3.425407 3.631811 5.425478 5.858816 1.399324 2.435188 2.498292 0.000000 4.543126 4.349374 5.694790 6.605493 2.410478 1.399380 3.792188 2.775785 0.000000 3.333870 3.355871 4.882637 5.118034 2.540134 1.508104 2.947991 3.823107 2.527883 0.000000 4.676090 4.644903 6.125963 6.952538 2.426786 2.819992 3.787002 1.393225 2.414204 4.328071 0.000000 5.128883 4.941869 6.245378 7.278255 2.793010 2.436265 4.289341 2.407023 1.394178 3.817350 1.393722 0.000000 2.393344 3.648676 5.917064 4.994783 2.561715 3.537802 1.499598 3.262990 4.733563 3.841819 4.544606 5.150164 0.000000 4.676148 3.501897 1.337205 2.746977 6.098294 6.226799 5.765222 6.744532 6.972296 6.044311 7.434855 7.537717 7.067638 0.000000 4.107753 3.543898 2.738597 1.342495 6.271917 6.638933 5.388249 7.099054 7.735008 6.239012 8.129831 8.413737 6.320937 2.389500 0.000000 2.399380 1.373501 1.345922 1.336530 4.136641 4.494428 3.546190 4.939179 5.522629 4.363568 5.890131 6.142258 4.792702 2.283795 2.276187 0.000000 4.938164 4.035971 2.381792 2.387715 6.789312 7.020652 6.163726 7.527954 7.938958 6.681830 8.386503 8.572624 7.284912 1.397576 1.394208 2.663746 0.000000 5.973597 4.695228 2.419468 4.246544 7.046353 7.035229 6.953005 7.566262 7.543317 6.927668 8.036705 8.024416 8.336211 1.500386 3.788817 3.649685 2.535073 0.000000 5.008357 4.760410 4.238033 2.419048 7.360928 7.792130 6.277761 8.223647 8.981285 7.283422 9.353901 9.695002 6.947858 3.789337 1.500290 3.638801 2.532057 5.066369 0.000000 3.520228 3.885823 5.693380 5.899777 2.149989 3.413596 2.685170 1.085039 3.860804 4.688418 2.151636 3.392135 3.192497 6.957594 7.128806 5.113504 7.635850 7.844530 8.162282 0.000000 5.325675 5.040880 6.155595 7.180734 3.394134 2.146808 4.666893 3.861149 1.085392 2.718599 3.395088 2.148636 5.586234 7.358592 8.236208 6.096357 8.357107 7.816137 9.491567 4.946170 0.000000 2.965153 2.700385 3.952866 4.226161 2.914056 2.160560 3.026842 4.218088 3.206275 1.094749 4.835168 4.424437 4.129323 5.040498 5.259993 3.475220 5.646430 5.954856 6.343737 4.987143 3.402931 0.000000 4.410122 4.309373 5.549030 5.990677 3.439305 2.155187 4.020837 4.587450 2.625100 1.091622 4.823503 4.016300 4.837945 6.641269 7.017153 5.204685 7.343667 7.371823 8.075557 5.543403 2.360083 1.767706 0.000000 3.291023 3.709769 5.476516 5.234572 2.810271 2.162038 2.808537 4.146307 3.299376 1.094126 4.837808 4.494842 3.302894 6.600901 6.406087 4.723619 7.049632 7.631447 7.269815 4.877986 3.554144 1.759604 1.770360 0.000000 5.515065 5.478606 6.841685 7.728772 3.407833 3.904385 4.649492 2.151858 3.400145 5.412470 1.084400 2.156731 5.290669 8.113021 8.873859 6.668376 9.089170 8.636826 10.097827 2.478708 4.294120 5.899310 5.888128 5.902324 0.000000 6.194377 5.926763 7.034375 8.249537 3.877720 3.413356 5.374082 3.393141 2.150482 4.677794 2.154017 1.084743 6.204158 8.283425 9.337261 7.065456 9.396902 8.618916 10.659713 4.292858 2.469730 5.294581 4.684127 5.398048 2.489268 0.000000 3.121784 4.289962 6.545401 5.689338 2.829214 3.440123 2.142070 3.656004 4.577759 3.558731 4.752734 5.134570 1.095859 7.713064 7.007018 5.461284 7.958365 8.951014 7.619759 3.812922 5.302235 4.066777 4.417603 2.817796 5.562364 6.139678 0.000000 3.118920 4.277644 6.512960 5.723906 2.834305 3.999952 2.142911 3.044021 4.995620 4.617535 4.288175 5.122158 1.095676 7.690572 7.039574 5.456865 7.964338 8.908723 7.681579 2.699252 5.939655 4.988222 5.578004 4.180504 4.849185 6.127057 1.758962 0.000000 2.502428 3.863247 6.026348 4.680491 3.488990 4.426634 2.147953 4.222324 5.702953 4.493058 5.554944 6.180401 1.091429 7.046840 5.943172 4.776449 7.052683 8.415313 6.356046 4.026251 6.517876 4.594208 5.507303 3.859123 6.276008 7.246991 1.783309 1.781733 0.000000 6.000195 5.117944 3.361432 3.367562 7.869151 8.072498 7.236460 8.592852 8.961244 7.688063 9.427198 9.595932 8.327245 2.164617 2.162812 3.745832 1.082087 2.772860 2.771476 8.684652 9.337074 6.632107 8.300201 8.054545 10.107940 10.390433 8.999689 9.008149 8.044912 0.000000 2.074766 1.016096 2.390444 3.235329 2.398735 2.732934 2.502809 3.108099 3.604248 3.143310 3.902805 4.108599 3.995727 3.724559 4.315041 2.039565 4.551141 4.659657 5.636050 3.538514 4.305664 2.615357 3.996181 3.746792 4.736176 5.039586 4.552978 4.496050 4.444062 5.611963 0.000000 6.186567 4.869979 2.721390 4.720821 7.006837 6.779386 7.066714 7.594088 7.172755 6.584767 7.941556 7.740925 8.493351 2.138325 4.402045 3.985139 3.243013 1.094397 5.709134 8.016094 7.303189 5.628497 6.879258 7.368781 8.594091 8.263192 8.995022 9.114348 8.660713 3.521853 4.704774 0.000000 6.823430 5.605609 3.340744 4.783102 8.065847 8.069925 7.875452 8.606583 8.613118 7.881796 9.112588 9.114291 9.210471 2.156939 4.035400 4.438845 2.650098 1.091032 5.085480 8.841598 8.864301 6.871313 8.314218 8.537698 9.701776 9.707223 9.842132 9.805121 9.201981 2.435994 5.670481 1.777252 0.000000 6.157329 4.858615 2.706698 4.722539 7.016285 7.103159 7.045896 7.336267 7.493370 7.224359 7.713074 7.787396 8.453892 2.138917 4.411839 3.976472 3.256296 1.094174 5.724368 7.555016 7.834574 6.339750 7.699990 7.981373 8.195628 8.322516 9.128413 8.905803 8.605848 3.542785 4.679033 1.761929 1.777744 0.000000 6.031808 5.659567 4.776757 3.343290 8.332518 8.712201 7.310856 9.170375 9.849948 8.181843 10.252147 10.561623 8.027890 4.038434 2.158036 4.431864 2.649646 5.087894 1.091068 9.117408 10.316251 7.195411 8.917286 8.225861 10.977489 11.492367 8.697936 8.752306 7.446251 2.436836 6.468194 5.774395 4.872141 5.792540 0.000000 5.021142 4.940038 4.712097 2.711587 7.383467 7.719207 6.236010 8.379692 8.967147 7.033298 9.536154 9.798113 6.784261 4.404749 2.137631 3.968396 3.243927 5.713271 1.094418 8.385370 9.419097 6.121873 7.781865 6.900485 10.352333 10.783157 7.332696 7.614962 6.135932 3.527512 5.862045 6.201716 5.779904 6.461820 1.778057 0.000000 4.992230 4.938670 4.712255 2.707908 7.406946 8.020428 6.222500 8.163136 9.243497 7.647922 9.365456 9.854272 6.742056 4.408770 2.138104 3.965256 3.249233 5.719702 1.094296 7.960943 9.854890 6.792677 8.529344 7.561251 10.043449 10.849301 7.503445 7.372711 6.060871 3.535572 5.854863 6.455748 5.782645 6.226229 1.778303 1.761004 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3183,1.4765,-.2139;-.232,.2309,-.1875;-1.9413,-1.2754,-.1965;-2.4128,1.0691,-.0326;2.5303,.3979,-.2059;2.7484,-.3149,.9903;1.6004,1.5701,-.2346;3.192,.0223,-1.3803;3.6329,-1.399,.9629;2.0504,.0785,2.268;4.0638,-1.0644,-1.3888;4.284,-1.7759,-.2108;2.2118,2.9382,-.2923;-3.2499,-1.545,-.1414;-3.7252,.7913,.0188;-1.5887,.0223,-.1392;-4.1943,-.5206,-.0322;-3.648,-2.9903,-.2025;-4.654,1.9637,.1362;3.0154,.5831,-2.2922;3.8143,-1.9532,1.8783;.9736,-.1084,2.2049;2.4401,-.4873,3.1163;2.1784,1.1441,2.4806;4.5666,-1.3502,-2.3062;4.963,-2.6218,-.2033;2.8684,3.0974,.5705;2.8359,3.0392,-1.1872;1.4412,3.711,-.3051;-5.2532,-.7394,.0109;.349,-.5967,-.2873;-3.2063,-3.5361,.6369;-4.7317,-3.112,-.1704;-3.2675,-3.446,-1.1216;-5.699,1.6513,.1666;-4.427,2.5306,1.0443;-4.5107,2.6411,-.7112; 0.6740602 0.2006832 0.1733820 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= 526 RedAO= T EigKep= 1.39D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.08D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.706172268233 -801.706172268 1 7.980972317185e+02 -4.561791100832e+03 1.612892506191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324016244 LenY= 11323718674 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 4.1171 301.14 0.0750 0.000 68 69 0.69729 -801.554870844 2 Singlet-A 4.4284 279.98 0.3829 0.000 68 70 0.69087 68 72 -0.11117 3 Singlet-A 4.5692 271.35 0.0060 0.000 65 69 -0.15979 66 69 0.64725 66 70 -0.13465 67 69 0.16843 4 Singlet-A 4.7809 259.33 0.0017 0.000 68 71 0.69610 5 Singlet-A 4.8863 253.74 0.5328 0.000 68 70 0.10261 68 72 0.68065 6 Singlet-A 5.1061 242.82 0.0043 0.000 65 70 -0.11339 66 70 0.50258 66 72 0.31960 67 69 0.12893 67 70 0.27466 7 Singlet-A 5.1517 240.67 0.0241 0.000 65 70 -0.10511 65 71 -0.25333 65 72 0.13785 66 69 -0.12416 66 70 -0.27909 67 69 0.30047 67 70 0.38157 67 71 -0.19049 8 Singlet-A 5.2992 233.97 0.0005 0.000 65 69 0.19129 65 70 0.17708 65 71 0.13235 66 69 -0.10004 67 69 0.53626 67 70 -0.12821 67 71 0.16594 67 72 0.13911 68 73 -0.18913 9 Singlet-A 5.3084 233.56 0.0011 0.000 67 69 0.15019 68 73 0.66318 10 Singlet-A 5.4489 227.54 0.0107 0.000 65 69 0.42252 65 70 0.26568 65 72 0.10592 66 69 0.15368 67 69 -0.21322 67 70 0.33259 67 71 0.12554 67 72 0.10325 PT9636.900S Mon Feb 6 19:04:36 2023 -14.36634 -14.34858 -14.30873 -14.30569 -10.27690 -10.22848 -10.22787 -10.21889 -10.19099 -10.18761 -10.17991 -10.17686 -10.17540 -10.17456 -10.16795 -10.16421 -10.16373 -10.16252 -10.16156 -1.03551 -0.98001 -0.89633 -0.87674 -0.85476 -0.79200 -0.77674 -0.75813 -0.74256 -0.72206 -0.70174 -0.68825 -0.63639 -0.63238 -0.61262 -0.59485 -0.56960 -0.53471 -0.53120 -0.51434 -0.48131 -0.47745 -0.47160 -0.46013 -0.44016 -0.42690 -0.42548 -0.41935 -0.41653 -0.41351 -0.40726 -0.40448 -0.40132 -0.39231 -0.38858 -0.38596 -0.37406 -0.36789 -0.36067 -0.35235 -0.34664 -0.31947 -0.29987 -0.28930 -0.28496 -0.26094 -0.25589 -0.25213 -0.21786 -0.04060 -0.03100 -0.01729 -0.01540 0.00285 0.01272 0.01680 0.01990 0.02387 0.02765 0.03507 0.04193 0.04249 0.04641 0.05030 0.05119 0.05695 0.06225 0.06816 0.07001 0.07159 0.07714 0.07845 0.08053 0.08690 0.08841 0.09525 0.09799 0.10355 0.10655 0.11125 0.11191 0.11592 0.12021 0.12353 0.12835 0.13145 0.13609 0.13950 0.14247 0.14531 0.15006 0.15527 0.15612 0.16107 0.16431 0.16530 0.17176 0.17523 0.17829 0.18075 0.18506 0.18666 0.18790 0.19069 0.19509 0.19790 0.20096 0.20274 0.20564 0.20875 0.21526 0.21873 0.21981 0.22226 0.22684 0.22811 0.23176 0.23234 0.23511 0.23890 0.24241 0.24681 0.24838 0.25049 0.25445 0.25962 0.26401 0.26543 0.26793 0.27092 0.27420 0.27519 0.28147 0.28528 0.28716 0.29078 0.29883 0.29976 0.30156 0.31071 0.31276 0.31872 0.32236 0.32632 0.33056 0.33261 0.33800 0.34282 0.35264 0.35598 0.36117 0.37099 0.37180 0.37852 0.38819 0.39195 0.39757 0.40802 0.41279 0.41823 0.42610 0.42752 0.43886 0.44630 0.45224 0.46052 0.46717 0.47891 0.48306 0.48490 0.49100 0.49907 0.50491 0.52097 0.52376 0.53966 0.55157 0.55507 0.55808 0.56764 0.56853 0.57248 0.58133 0.58769 0.59193 0.59748 0.60067 0.60666 0.61069 0.61595 0.61850 0.62680 0.63414 0.63915 0.64109 0.65491 0.65787 0.66141 0.67024 0.67713 0.67998 0.68632 0.69714 0.70460 0.70895 0.71170 0.71486 0.72249 0.72326 0.73563 0.73701 0.74259 0.74668 0.74923 0.75551 0.76131 0.77407 0.78258 0.78752 0.79995 0.81264 0.82057 0.83130 0.83600 0.84081 0.84770 0.84886 0.85473 0.86527 0.87962 0.89201 0.89761 0.90851 0.92021 0.92635 0.93988 0.94249 0.94794 0.96140 0.96238 0.97238 0.97407 0.98120 0.98879 0.99783 1.00117 1.01170 1.01797 1.02093 1.03070 1.03543 1.04322 1.04951 1.05892 1.07815 1.08188 1.10325 1.10796 1.11115 1.12709 1.15498 1.16121 1.19446 1.21669 1.22683 1.24205 1.24403 1.25454 1.27384 1.31504 1.32222 1.34416 1.34810 1.36357 1.37193 1.37438 1.38477 1.40964 1.41580 1.42966 1.44176 1.45912 1.46152 1.46511 1.47980 1.48577 1.49937 1.50493 1.50712 1.51024 1.51927 1.52798 1.54873 1.55386 1.56060 1.56472 1.56770 1.57167 1.57415 1.58558 1.58945 1.59880 1.61181 1.61688 1.62091 1.62530 1.62876 1.64862 1.65708 1.67124 1.67593 1.69088 1.69892 1.70365 1.71165 1.73307 1.75160 1.75388 1.75635 1.77120 1.78021 1.78558 1.79880 1.80837 1.81898 1.82768 1.83207 1.83320 1.84157 1.85519 1.86335 1.88250 1.89191 1.90813 1.92703 1.92778 1.93816 1.94798 1.95293 1.96023 1.96676 1.98515 2.00820 2.01415 2.02449 2.04095 2.05167 2.05478 2.06190 2.07189 2.08341 2.10444 2.13543 2.15184 2.16544 2.17985 2.18604 2.20862 2.20873 2.22822 2.23372 2.23518 2.25155 2.26327 2.30427 2.31615 2.34001 2.35777 2.36143 2.37864 2.39868 2.40519 2.41158 2.41714 2.42195 2.45197 2.46118 2.46572 2.47383 2.48226 2.49275 2.51401 2.51728 2.52903 2.53265 2.53993 2.54217 2.55535 2.55926 2.57522 2.58111 2.59096 2.61031 2.61520 2.63785 2.64265 2.64404 2.66355 2.67266 2.68043 2.68599 2.70072 2.70784 2.71500 2.71956 2.73473 2.73747 2.75075 2.75609 2.77058 2.77866 2.78349 2.79868 2.80710 2.82215 2.83106 2.84067 2.86546 2.87308 2.88066 2.90433 2.91942 2.92910 2.94007 2.94906 2.95521 2.96050 2.97420 2.99013 3.00772 3.01736 3.02256 3.03024 3.04977 3.08523 3.11283 3.14118 3.18165 3.20678 3.21124 3.24943 3.27942 3.30132 3.35312 3.37721 3.39549 3.42105 3.44941 3.49579 3.54028 3.54844 3.58180 3.63534 3.68346 3.69660 3.77790 3.79699 3.79971 3.80071 3.80954 3.82576 3.83934 3.86568 3.87117 3.89914 3.90972 3.94331 3.96536 3.98204 4.03352 4.03598 4.04789 4.11409 4.17532 4.21479 4.25018 4.27500 4.34873 4.37726 4.43830 4.53625 4.59544 4.81545 4.85084 5.10975 5.32542 5.52062 23.61645 23.76022 23.89973 23.90465 23.91997 23.92683 23.96767 23.97744 23.99167 24.00669 24.02848 24.08686 24.09778 24.10951 24.18767 35.57178 35.60437 35.70001 35.72583 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 N N N N 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 H H -0.061211 -0.181988 -0.068787 -0.220298 0.700359 -0.122323 -0.291143 -0.119975 -0.313752 -0.704117 -0.216187 -0.067248 -0.608705 0.445687 0.578558 -0.326564 -0.617786 -0.507652 -0.516272 0.156885 0.151954 0.179469 0.161645 0.176658 0.160318 0.159626 0.176787 0.179286 0.170157 0.155278 0.367955 0.174667 0.163597 0.173982 0.161548 0.175073 0.174520 -0.00000 0.5119 -1.9565 0.4358 2.0687 -87.5746 -111.1117 -108.6949 2.9932 -1.6069 -0.9559 14.8858 -8.6513 -6.2345 2.9932 -1.6069 -0.9559 -108.7334 -7.1439 -0.0216 2.8128 -27.0083 -7.8667 21.4179 -1.0748 2.4218 -4.4684 -6028.0225 -1727.9013 -618.1982 -95.3186 -58.3411 43.4794 -4.9213 -11.2809 -7.8736 -1208.6126 -1157.4366 -389.9396 6.5761 6.6937 -14.4047 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-06T00:00:00.000 0 Electronic spectrum ferimzone_E CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7061723 RMSD=6.398e-09 PG=C01 [X(C15H18N4)] 0 -0.2786753691 1.392959458 0.5758108029 0 0.262546356 0.2062976264 0.1833163239 0 1.9525178088 -1.1952080502 -0.4252148872 0 2.382381184 1.1459099166 -0.1420982886 0 -2.4564374442 0.2530573209 0.6966426766 0 -2.8737197131 -0.1905965276 -0.5743810027 0 -1.5386645792 1.4277208566 0.8293271494 0 -2.9065973804 -0.3955962187 1.8519399581 0 -3.7373932598 -1.2896303969 -0.6411433421 0 -2.4055015869 0.4993580363 -1.8310083823 0 -3.7610261091 -1.4925757774 1.7643989055 0 -4.1772506722 -1.9390680088 0.5114569638 0 -2.13508655 2.724515415 1.2891074869 0 3.2332041291 -1.3930276159 -0.7551054846 0 3.6675181387 0.9394126709 -0.4708435351 0 1.5916283624 0.0684287849 -0.1345475885 0 4.1421907659 -0.3320219438 -0.7901489137 0 3.6400625217 -2.7996256199 -1.0823762574 0 4.5592315762 2.1459207112 -0.4783952049 0 -2.5783398902 -0.0399934144 2.8230749697 0 -4.0710499251 -1.6382487967 -1.6133647793 0 -1.3331950515 0.3471457944 -1.9905861396 0 -2.9327593608 0.1163848577 -2.7067757807 0 -2.5709886737 1.5796059282 -1.7781850716 0 -4.0988044151 -1.9912878645 2.6661285218 0 -4.845176158 -2.7898654245 0.4296900751 0 -2.9299451839 3.0408348968 0.6042365446 0 -2.5973281533 2.6029706066 2.2750411936 0 -1.3758292183 3.5066150227 1.3444831752 0 5.1787333506 -0.4929960722 -1.0558149812 0 -0.2904662019 -0.6460763784 0.1926034745 0 3.062983249 -3.1672059743 -1.9365238336 0 4.7027232401 -2.8673658814 -1.3201046512 0 3.4235407933 -3.459454853 -0.2368234317 0 5.584486543 1.8903244223 -0.7503363339 0 4.1787106973 2.8872171136 -1.1879261152 0 4.5608848991 2.6163313372 0.5096302161 Gaussian 16 6-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2787,1.393,.5758;.2625,.2063,.1833;1.9525,-1.1952,-.4252;2.3824,1.1459,-.1421;-2.4564,.2531,.6966;-2.8737,-.1906,-.5744;-1.5387,1.4277,.8293;-2.9066,-.3956,1.8519;-3.7374,-1.2896,-.6411;-2.4055,.4994,-1.831;-3.761,-1.4926,1.7644;-4.1773,-1.9391,.5115;-2.1351,2.7245,1.2891;3.2332,-1.393,-.7551;3.6675,.9394,-.4708;1.5916,.0684,-.1345;4.1422,-.332,-.7901;3.6401,-2.7996,-1.0824;4.5592,2.1459,-.4784;-2.5783,-.04,2.8231;-4.071,-1.6382,-1.6134;-1.3332,.3471,-1.9906;-2.9328,.1164,-2.7068;-2.571,1.5796,-1.7782;-4.0988,-1.9913,2.6661;-4.8452,-2.7899,.4297;-2.9299,3.0408,.6042;-2.5973,2.603,2.275;-1.3758,3.5066,1.3445;5.1787,-.493,-1.0558;-.2905,-.6461,.1926;3.063,-3.1672,-1.9365;4.7027,-2.8674,-1.3201;3.4235,-3.4595,-.2368;5.5845,1.8903,-.7503;4.1787,2.8872,-1.1879;4.5609,2.6163,.5096; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaus #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 ferimzone_E CONF12 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 14 14 14 14 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 1 1 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 1 4.5500000 4.5500000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1017 A 903 A 903 1300 1017 68 68 1349.1305456040 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 -0.0317519574 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 1.362035 0.000000 3.560742 2.278274 0.000000 2.767246 2.341467 2.397034 0.000000 2.461021 2.767411 4.774403 4.991477 0.000000 3.250361 3.250815 4.931943 5.440562 1.409416 0.000000 1.285711 2.270147 4.543345 4.049405 1.496578 2.524227 0.000000 3.425407 3.631811 5.425478 5.858816 1.399324 2.435188 2.498292 0.000000 4.543126 4.349374 5.694790 6.605493 2.410478 1.399380 3.792188 2.775785 0.000000 3.333870 3.355871 4.882637 5.118034 2.540134 1.508104 2.947991 3.823107 2.527883 0.000000 4.676090 4.644903 6.125963 6.952538 2.426786 2.819992 3.787002 1.393225 2.414204 4.328071 0.000000 5.128883 4.941869 6.245378 7.278255 2.793010 2.436265 4.289341 2.407023 1.394178 3.817350 1.393722 0.000000 2.393344 3.648676 5.917064 4.994783 2.561715 3.537802 1.499598 3.262990 4.733563 3.841819 4.544606 5.150164 0.000000 4.676148 3.501897 1.337205 2.746977 6.098294 6.226799 5.765222 6.744532 6.972296 6.044311 7.434855 7.537717 7.067638 0.000000 4.107753 3.543898 2.738597 1.342495 6.271917 6.638933 5.388249 7.099054 7.735008 6.239012 8.129831 8.413737 6.320937 2.389500 0.000000 2.399380 1.373501 1.345922 1.336530 4.136641 4.494428 3.546190 4.939179 5.522629 4.363568 5.890131 6.142258 4.792702 2.283795 2.276187 0.000000 4.938164 4.035971 2.381792 2.387715 6.789312 7.020652 6.163726 7.527954 7.938958 6.681830 8.386503 8.572624 7.284912 1.397576 1.394208 2.663746 0.000000 5.973597 4.695228 2.419468 4.246544 7.046353 7.035229 6.953005 7.566262 7.543317 6.927668 8.036705 8.024416 8.336211 1.500386 3.788817 3.649685 2.535073 0.000000 5.008357 4.760410 4.238033 2.419048 7.360928 7.792130 6.277761 8.223647 8.981285 7.283422 9.353901 9.695002 6.947858 3.789337 1.500290 3.638801 2.532057 5.066369 0.000000 3.520228 3.885823 5.693380 5.899777 2.149989 3.413596 2.685170 1.085039 3.860804 4.688418 2.151636 3.392135 3.192497 6.957594 7.128806 5.113504 7.635850 7.844530 8.162282 0.000000 5.325675 5.040880 6.155595 7.180734 3.394134 2.146808 4.666893 3.861149 1.085392 2.718599 3.395088 2.148636 5.586234 7.358592 8.236208 6.096357 8.357107 7.816137 9.491567 4.946170 0.000000 2.965153 2.700385 3.952866 4.226161 2.914056 2.160560 3.026842 4.218088 3.206275 1.094749 4.835168 4.424437 4.129323 5.040498 5.259993 3.475220 5.646430 5.954856 6.343737 4.987143 3.402931 0.000000 4.410122 4.309373 5.549030 5.990677 3.439305 2.155187 4.020837 4.587450 2.625100 1.091622 4.823503 4.016300 4.837945 6.641269 7.017153 5.204685 7.343667 7.371823 8.075557 5.543403 2.360083 1.767706 0.000000 3.291023 3.709769 5.476516 5.234572 2.810271 2.162038 2.808537 4.146307 3.299376 1.094126 4.837808 4.494842 3.302894 6.600901 6.406087 4.723619 7.049632 7.631447 7.269815 4.877986 3.554144 1.759604 1.770360 0.000000 5.515065 5.478606 6.841685 7.728772 3.407833 3.904385 4.649492 2.151858 3.400145 5.412470 1.084400 2.156731 5.290669 8.113021 8.873859 6.668376 9.089170 8.636826 10.097827 2.478708 4.294120 5.899310 5.888128 5.902324 0.000000 6.194377 5.926763 7.034375 8.249537 3.877720 3.413356 5.374082 3.393141 2.150482 4.677794 2.154017 1.084743 6.204158 8.283425 9.337261 7.065456 9.396902 8.618916 10.659713 4.292858 2.469730 5.294581 4.684127 5.398048 2.489268 0.000000 3.121784 4.289962 6.545401 5.689338 2.829214 3.440123 2.142070 3.656004 4.577759 3.558731 4.752734 5.134570 1.095859 7.713064 7.007018 5.461284 7.958365 8.951014 7.619759 3.812922 5.302235 4.066777 4.417603 2.817796 5.562364 6.139678 0.000000 3.118920 4.277644 6.512960 5.723906 2.834305 3.999952 2.142911 3.044021 4.995620 4.617535 4.288175 5.122158 1.095676 7.690572 7.039574 5.456865 7.964338 8.908723 7.681579 2.699252 5.939655 4.988222 5.578004 4.180504 4.849185 6.127057 1.758962 0.000000 2.502428 3.863247 6.026348 4.680491 3.488990 4.426634 2.147953 4.222324 5.702953 4.493058 5.554944 6.180401 1.091429 7.046840 5.943172 4.776449 7.052683 8.415313 6.356046 4.026251 6.517876 4.594208 5.507303 3.859123 6.276008 7.246991 1.783309 1.781733 0.000000 6.000195 5.117944 3.361432 3.367562 7.869151 8.072498 7.236460 8.592852 8.961244 7.688063 9.427198 9.595932 8.327245 2.164617 2.162812 3.745832 1.082087 2.772860 2.771476 8.684652 9.337074 6.632107 8.300201 8.054545 10.107940 10.390433 8.999689 9.008149 8.044912 0.000000 2.074766 1.016096 2.390444 3.235329 2.398735 2.732934 2.502809 3.108099 3.604248 3.143310 3.902805 4.108599 3.995727 3.724559 4.315041 2.039565 4.551141 4.659657 5.636050 3.538514 4.305664 2.615357 3.996181 3.746792 4.736176 5.039586 4.552978 4.496050 4.444062 5.611963 0.000000 6.186567 4.869979 2.721390 4.720821 7.006837 6.779386 7.066714 7.594088 7.172755 6.584767 7.941556 7.740925 8.493351 2.138325 4.402045 3.985139 3.243013 1.094397 5.709134 8.016094 7.303189 5.628497 6.879258 7.368781 8.594091 8.263192 8.995022 9.114348 8.660713 3.521853 4.704774 0.000000 6.823430 5.605609 3.340744 4.783102 8.065847 8.069925 7.875452 8.606583 8.613118 7.881796 9.112588 9.114291 9.210471 2.156939 4.035400 4.438845 2.650098 1.091032 5.085480 8.841598 8.864301 6.871313 8.314218 8.537698 9.701776 9.707223 9.842132 9.805121 9.201981 2.435994 5.670481 1.777252 0.000000 6.157329 4.858615 2.706698 4.722539 7.016285 7.103159 7.045896 7.336267 7.493370 7.224359 7.713074 7.787396 8.453892 2.138917 4.411839 3.976472 3.256296 1.094174 5.724368 7.555016 7.834574 6.339750 7.699990 7.981373 8.195628 8.322516 9.128413 8.905803 8.605848 3.542785 4.679033 1.761929 1.777744 0.000000 6.031808 5.659567 4.776757 3.343290 8.332518 8.712201 7.310856 9.170375 9.849948 8.181843 10.252147 10.561623 8.027890 4.038434 2.158036 4.431864 2.649646 5.087894 1.091068 9.117408 10.316251 7.195411 8.917286 8.225861 10.977489 11.492367 8.697936 8.752306 7.446251 2.436836 6.468194 5.774395 4.872141 5.792540 0.000000 5.021142 4.940038 4.712097 2.711587 7.383467 7.719207 6.236010 8.379692 8.967147 7.033298 9.536154 9.798113 6.784261 4.404749 2.137631 3.968396 3.243927 5.713271 1.094418 8.385370 9.419097 6.121873 7.781865 6.900485 10.352333 10.783157 7.332696 7.614962 6.135932 3.527512 5.862045 6.201716 5.779904 6.461820 1.778057 0.000000 4.992230 4.938670 4.712255 2.707908 7.406946 8.020428 6.222500 8.163136 9.243497 7.647922 9.365456 9.854272 6.742056 4.408770 2.138104 3.965256 3.249233 5.719702 1.094296 7.960943 9.854890 6.792677 8.529344 7.561251 10.043449 10.849301 7.503445 7.372711 6.060871 3.535572 5.854863 6.455748 5.782645 6.226229 1.778303 1.761004 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3183,1.4765,-.2139;-.232,.2309,-.1875;-1.9413,-1.2754,-.1965;-2.4128,1.0691,-.0326;2.5303,.3979,-.2059;2.7484,-.3149,.9903;1.6004,1.5701,-.2346;3.192,.0223,-1.3803;3.6329,-1.399,.9629;2.0504,.0785,2.268;4.0638,-1.0644,-1.3888;4.284,-1.7759,-.2108;2.2118,2.9382,-.2923;-3.2499,-1.545,-.1414;-3.7252,.7913,.0188;-1.5887,.0223,-.1392;-4.1943,-.5206,-.0322;-3.648,-2.9903,-.2025;-4.654,1.9637,.1362;3.0154,.5831,-2.2922;3.8143,-1.9532,1.8783;.9736,-.1084,2.2049;2.4401,-.4873,3.1163;2.1784,1.1441,2.4806;4.5666,-1.3502,-2.3062;4.963,-2.6218,-.2033;2.8684,3.0974,.5705;2.8359,3.0392,-1.1872;1.4412,3.711,-.3051;-5.2532,-.7394,.0109;.349,-.5967,-.2873;-3.2063,-3.5361,.6369;-4.7317,-3.112,-.1704;-3.2675,-3.446,-1.1216;-5.699,1.6513,.1666;-4.427,2.5306,1.0443;-4.5107,2.6411,-.7112; 0.6740602 0.2006832 0.1733820 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= 903 RedAO= T EigKep= 1.26D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.48D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.711368863357 -801.760696246015 -0.049327382658 -801.760748229883 -0.000051983869 -801.760887821419 -0.000139591536 -801.760892317235 -0.000004495816 -801.760894859797 -0.000002542562 -801.760894960408 -0.000000100611 -801.760894976229 -0.000000015821 -801.760894977941 -0.000000001712 -801.760894977979 -0.000000000038 -801.760894978068 -0.000000000089 -801.760894978 11 7.978628519530e+02 -4.561836533011e+03 1.613117595425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322534656 LenY= 11321499350 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. PT8383.100S Mon Feb 6 19:22:06 2023 -14.36484 -14.34724 -14.30690 -14.30386 -10.27397 -10.22639 -10.22581 -10.21722 -10.18982 -10.18631 -10.17851 -10.17551 -10.17407 -10.17328 -10.16577 -10.16293 -10.16224 -10.16106 -10.16024 -1.03235 -0.97645 -0.89319 -0.87464 -0.85252 -0.78991 -0.77540 -0.75647 -0.74106 -0.72083 -0.70023 -0.68721 -0.63400 -0.63062 -0.61074 -0.59360 -0.56776 -0.53250 -0.52960 -0.51213 -0.48015 -0.47628 -0.46986 -0.45921 -0.43919 -0.42618 -0.42492 -0.41890 -0.41566 -0.41249 -0.40620 -0.40408 -0.40009 -0.39168 -0.38760 -0.38535 -0.37304 -0.36749 -0.36032 -0.35150 -0.34557 -0.31848 -0.29902 -0.28852 -0.28425 -0.26063 -0.25511 -0.25186 -0.21715 -0.04022 -0.03080 -0.01769 -0.01511 0.00172 0.01131 0.01696 0.01922 0.02314 0.02667 0.03366 0.04050 0.04090 0.04510 0.04890 0.04979 0.05519 0.06122 0.06645 0.06864 0.07045 0.07558 0.07667 0.07946 0.08556 0.08640 0.09416 0.09652 0.10233 0.10607 0.10916 0.11141 0.11417 0.11932 0.12177 0.12616 0.12978 0.13464 0.13813 0.14057 0.14324 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0.62154 0.62329 0.62360 0.63096 0.63920 0.63986 0.64520 0.64749 0.64955 0.65468 0.65949 0.66171 0.66522 0.67044 0.67700 0.67860 0.68096 0.68460 0.68998 0.69829 0.70123 0.70513 0.71154 0.71206 0.71638 0.72469 0.73178 0.73387 0.73842 0.74074 0.74386 0.74671 0.74989 0.75571 0.75777 0.76093 0.76340 0.77031 0.77335 0.77827 0.78286 0.79005 0.79348 0.79554 0.80518 0.80680 0.81660 0.81732 0.81984 0.82653 0.83888 0.84149 0.85160 0.85390 0.86739 0.87224 0.87868 0.88546 0.89084 0.89189 0.89957 0.90995 0.91171 0.91772 0.92855 0.93299 0.93948 0.94564 0.94908 0.95652 0.95877 0.96297 0.97043 0.98082 0.98538 0.98850 0.99535 1.00172 1.00874 1.01180 1.02208 1.02797 1.03673 1.03902 1.04069 1.04299 1.04864 1.05864 1.06538 1.07031 1.07838 1.08448 1.08688 1.09785 1.10374 1.11072 1.11628 1.12155 1.13060 1.13440 1.13772 1.14173 1.14900 1.15578 1.16056 1.16582 1.17222 1.18069 1.18160 1.18288 1.18664 1.19152 1.19572 1.19982 1.20840 1.21275 1.21671 1.22529 1.23299 1.23544 1.24394 1.24880 1.25172 1.25711 1.26039 1.26553 1.27249 1.27649 1.27793 1.28699 1.29299 1.30127 1.30412 1.31200 1.31275 1.32180 1.32833 1.33274 1.33513 1.34114 1.34919 1.35871 1.36407 1.37308 1.38025 1.38492 1.38934 1.39957 1.40585 1.40886 1.41691 1.41958 1.42455 1.42762 1.43784 1.44026 1.44243 1.44732 1.45538 1.45807 1.46397 1.47875 1.48914 1.49374 1.49777 1.50063 1.51404 1.52367 1.52997 1.53794 1.54566 1.54988 1.55242 1.55787 1.56236 1.56544 1.57380 1.58100 1.59167 1.59489 1.60235 1.60658 1.62410 1.62875 1.63828 1.65231 1.65959 1.66539 1.67596 1.69059 1.70568 1.71390 1.71478 1.72098 1.73318 1.73680 1.74629 1.75623 1.76517 1.77298 1.78637 1.80852 1.82346 1.82937 1.83653 1.84714 1.85915 1.86286 1.87289 1.88964 1.89326 1.89559 1.90450 1.91214 1.91958 1.93720 1.94205 1.95632 1.95999 1.96794 1.97298 1.99108 1.99541 2.00994 2.01926 2.02869 2.04811 2.05072 2.06343 2.06766 2.06965 2.07598 2.07802 2.08026 2.09703 2.10077 2.10720 2.11301 2.13164 2.13531 2.15340 2.16110 2.17641 2.18213 2.18715 2.20580 2.21966 2.23994 2.24799 2.26964 2.28491 2.29005 2.29961 2.31837 2.35529 2.35871 2.37111 2.38948 2.40186 2.40516 2.41673 2.43197 2.44590 2.45845 2.48071 2.48425 2.50478 2.51990 2.52655 2.53975 2.54710 2.56946 2.58711 2.60237 2.61684 2.62164 2.63250 2.64466 2.66470 2.67371 2.69144 2.70337 2.71171 2.71864 2.72345 2.76878 2.77288 2.78086 2.79292 2.79625 2.79842 2.80073 2.80994 2.81989 2.82819 2.83258 2.83840 2.84591 2.84978 2.85655 2.86341 2.86690 2.87312 2.87710 2.89047 2.89574 2.90190 2.91174 2.91752 2.92080 2.92713 2.92861 2.93638 2.94354 2.94727 2.96238 2.97254 2.98565 2.99382 2.99818 3.00288 3.01016 3.01658 3.02623 3.03817 3.05706 3.06151 3.07329 3.07882 3.09322 3.10085 3.10435 3.13705 3.14451 3.16011 3.17648 3.18316 3.18666 3.18977 3.19724 3.20889 3.21156 3.22583 3.23122 3.24360 3.24852 3.25201 3.25721 3.26657 3.27193 3.28150 3.29150 3.29805 3.30299 3.31420 3.31969 3.32517 3.33354 3.33609 3.34076 3.35175 3.35491 3.36936 3.38216 3.39100 3.39645 3.40101 3.41612 3.42535 3.43439 3.45381 3.46108 3.46356 3.47372 3.47566 3.47852 3.48640 3.49563 3.51631 3.52304 3.53813 3.54070 3.55311 3.55688 3.57506 3.58083 3.59128 3.59578 3.62079 3.63135 3.64334 3.66022 3.66886 3.67885 3.68603 3.69401 3.69665 3.71468 3.72523 3.72975 3.75799 3.76825 3.78537 3.79137 3.79850 3.81295 3.82607 3.84844 3.85196 3.86802 3.88969 3.89412 3.89817 3.90079 3.92135 3.95251 3.95985 3.97598 3.98730 3.99212 4.01524 4.03549 4.05344 4.05378 4.07632 4.08781 4.09481 4.11461 4.11831 4.12724 4.14136 4.15907 4.16368 4.16825 4.18362 4.20779 4.21678 4.23962 4.25077 4.25561 4.25631 4.26664 4.27532 4.28480 4.28744 4.29476 4.30178 4.30832 4.30978 4.31388 4.32453 4.32700 4.33194 4.34203 4.34792 4.35103 4.35803 4.36482 4.37369 4.37804 4.38260 4.38505 4.39153 4.39939 4.41331 4.42069 4.43285 4.43876 4.45053 4.45324 4.45725 4.46728 4.48053 4.48235 4.48847 4.50975 4.51270 4.52034 4.52963 4.53399 4.54104 4.54382 4.56232 4.59436 4.60631 4.60973 4.61723 4.62764 4.63544 4.63788 4.65826 4.66641 4.68946 4.71547 4.72025 4.74564 4.75529 4.78149 4.78756 4.79925 4.80616 4.82397 4.83875 4.84231 4.88264 4.90374 4.92181 4.93110 4.99437 5.00537 5.01364 5.03184 5.05306 5.08075 5.13407 5.22184 5.22703 5.26687 5.29849 5.33677 5.35252 5.38152 5.40836 5.44970 5.47378 5.59303 5.65602 5.71325 5.75661 5.76629 5.77352 5.77935 5.78225 5.80184 5.81648 5.83153 5.83890 5.84797 5.88296 5.92201 5.94638 5.95456 5.97853 6.03554 6.05317 6.13892 6.19901 6.25166 6.28967 6.55565 6.60318 6.76199 7.02838 7.09989 7.12422 7.12622 7.15310 7.16395 7.19524 7.20654 7.21637 7.22264 7.24594 7.29750 7.30856 7.31774 7.32606 7.33364 7.34803 7.35501 7.36365 7.37370 7.38609 7.40082 7.42510 7.43018 7.43635 7.44551 7.44727 7.45115 7.47053 7.49068 7.51344 7.53292 7.54486 7.55701 7.58716 7.61218 7.64040 7.65876 7.66962 7.69308 7.69541 7.77833 7.79418 7.84210 7.85297 7.87503 7.89790 7.91822 7.94138 7.95429 7.96824 7.98868 7.99520 8.05709 8.06442 8.07302 8.08932 8.10229 8.10446 8.13732 8.21541 8.23628 8.28949 8.31125 8.32114 8.33079 8.35855 8.37398 8.45652 8.47641 8.49396 8.51516 8.60610 8.62577 8.82727 9.39017 10.17202 10.38799 10.41546 10.43316 10.44021 10.51773 10.54458 10.58692 10.68749 10.73001 10.77833 10.87691 10.93199 11.04033 11.10546 11.24913 11.34699 11.53363 11.70556 11.86910 24.03052 24.37545 24.41833 24.43418 24.44568 24.61267 24.95399 24.97211 25.09894 25.18607 25.20314 25.35326 25.39825 25.56567 25.77412 36.13641 36.30287 36.33495 36.37817 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 N N N N 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 H H -0.880068 -0.247883 -1.008535 -1.125935 0.509519 0.851116 0.625971 -0.415965 -0.601106 -0.773308 -0.359423 -0.306929 -0.575664 0.626105 0.674353 1.241398 -0.723325 -0.293822 -0.234713 0.149073 0.139839 0.201593 0.147713 0.185393 0.153563 0.151913 0.180250 0.174160 0.151302 0.135424 0.297684 0.166479 0.143332 0.164811 0.143610 0.166462 0.165614 -0.00000 0.5739 -1.8764 0.4337 2.0095 -87.8812 -110.8780 -108.6176 3.0973 -1.5139 -0.9397 14.5777 -8.4191 -6.1587 3.0973 -1.5139 -0.9397 -106.3646 -6.6415 -0.1810 2.6045 -25.8005 -7.3984 20.5638 -0.9375 2.3189 -4.4015 -6032.5728 -1728.4537 -619.6441 -90.0036 -55.3846 44.0198 -4.9830 -10.7683 -7.7871 -1211.6180 -1157.0238 -389.8298 6.2729 6.4919 -13.4709 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2023-02-06T00:00:00.000 0 Single Point ferimzone_E CONF12 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.760895 RMSD=3.776e-09 Dipole=-0.2495172,-0.6919431,-0.2898659 Quadrupole=10.0209665,-6.6105054,-3.4104611,-1.240986,-4.033699,0.4220999 PG=C01 [X(C15H18N4)] 0 -0.2786753691 1.392959458 0.5758108029 0 0.262546356 0.2062976264 0.1833163239 0 1.9525178088 -1.1952080502 -0.4252148872 0 2.382381184 1.1459099166 -0.1420982886 0 -2.4564374442 0.2530573209 0.6966426766 0 -2.8737197131 -0.1905965276 -0.5743810027 0 -1.5386645792 1.4277208566 0.8293271494 0 -2.9065973804 -0.3955962187 1.8519399581 0 -3.7373932598 -1.2896303969 -0.6411433421 0 -2.4055015869 0.4993580363 -1.8310083823 0 -3.7610261091 -1.4925757774 1.7643989055 0 -4.1772506722 -1.9390680088 0.5114569638 0 -2.13508655 2.724515415 1.2891074869 0 3.2332041291 -1.3930276159 -0.7551054846 0 3.6675181387 0.9394126709 -0.4708435351 0 1.5916283624 0.0684287849 -0.1345475885 0 4.1421907659 -0.3320219438 -0.7901489137 0 3.6400625217 -2.7996256199 -1.0823762574 0 4.5592315762 2.1459207112 -0.4783952049 0 -2.5783398902 -0.0399934144 2.8230749697 0 -4.0710499251 -1.6382487967 -1.6133647793 0 -1.3331950515 0.3471457944 -1.9905861396 0 -2.9327593608 0.1163848577 -2.7067757807 0 -2.5709886737 1.5796059282 -1.7781850716 0 -4.0988044151 -1.9912878645 2.6661285218 0 -4.845176158 -2.7898654245 0.4296900751 0 -2.9299451839 3.0408348968 0.6042365446 0 -2.5973281533 2.6029706066 2.2750411936 0 -1.3758292183 3.5066150227 1.3444831752 0 5.1787333506 -0.4929960722 -1.0558149812 0 -0.2904662019 -0.6460763784 0.1926034745 0 3.062983249 -3.1672059743 -1.9365238336 0 4.7027232401 -2.8673658814 -1.3201046512 0 3.4235407933 -3.459454853 -0.2368234317 0 5.584486543 1.8903244223 -0.7503363339 0 4.1787106973 2.8872171136 -1.1879261152 0 4.5608848991 2.6163313372 0.5096302161