Gaussian 16 GINC-DEPAZ04 APULGAR Optimization dimethirimol CONF1 gas EM64L-G16RevC.01 1-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 57 57 444 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H19N3O)] C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9364,2.017,-.877;1.034,1.0763,-.2551;1.3402,-1.2225,.0483;3.1153,.2377,.4355;-2.3093,-.5552,-.9414;-3.2074,-.8545,.2798;-.8473,-.3741,-.6045;-3.1997,.2264,1.3714;.0211,-1.3978,-.2834;-.3335,.979,-.6048;1.816,.0019,.0692;-3.7706,1.5756,.9205;-.404,-2.8438,-.2465;4.0299,-.888,.5961;3.6962,1.5657,.3237;-2.6518,.3582,-1.4344;-2.4291,-1.3658,-1.6704;-2.897,-1.8094,.7231;-4.2371,-.9997,-.0756;-3.774,-.147,2.2294;-2.1715,.3662,1.7305;1.3871,2.0231,-.2698;-3.8244,2.2769,1.7603;-4.7858,1.4573,.5221;-3.1447,2.029,.148;-1.3324,-3.0286,-.7881;-.5496,-3.1604,.793;.3905,-3.4681,-.6639;4.6816,-.7079,1.4566;3.4466,-1.791,.7622;4.6537,-1.0284,-.2971;3.7664,1.9134,-.7176;3.1291,2.3018,.9057;4.705,1.5398,.7373; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6497028/Gau-1442035.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6497028/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimo chk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimol/n #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq geom=check gues 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,71=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 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=2,14=-2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 dimethirimol CONF1 gas 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 16 14 14 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2309 1.4148 1.3679 1.0106 1.3715 1.3137 1.3704 1.4592 1.4539 1.5451 1.5111 1.093 1.0968 1.5362 1.0976 1.0989 1.3803 1.4474 1.5328 1.098 1.0981 1.5077 1.0954 1.097 1.0928 1.0906 1.0964 1.0932 1.0943 1.0878 1.0985 1.1 1.0964 1.0906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.857 113.4866 122.656 118.1182 119.4037 121.0267 117.5625 114.1676 109.6457 108.5824 107.6717 110.0248 106.4722 114.985 108.8633 108.3409 108.8892 109.118 106.2945 124.8663 117.0933 118.0355 114.1071 108.2646 109.07 109.5367 109.4395 106.1122 124.5158 112.8204 122.6595 118.0416 127.9147 114.0414 121.4157 118.0507 120.5289 110.8759 110.8866 111.0928 107.5805 107.7241 108.5452 112.9729 109.7362 109.4762 107.9924 109.4069 107.077 109.4488 108.7312 111.4098 109.6247 108.7936 108.8131 112.7669 111.4554 108.5824 108.8658 107.9106 107.0389 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 179.954 -0.5485 -0.2607 179.2368 1.4844 -177.7348 -178.2817 2.4991 0.2836 -178.9779 -1.2982 177.9019 -171.0323 9.7412 -7.5381 173.2354 -141.1382 -21.4131 98.5017 54.8019 174.527 -65.5581 -64.7107 58.0905 175.7543 99.0768 -138.1221 -20.4583 59.4394 -63.0162 -178.2067 -61.4567 176.0877 60.8972 -177.4108 60.1337 -55.0569 74.8342 -104.3366 -163.1794 17.6498 -47.5304 133.2988 64.2838 -173.4753 -58.432 -173.2746 -51.0337 64.0096 -57.6507 64.5902 179.6335 -178.5742 0.6172 0.5894 179.7809 -1.7651 178.797 179.0056 -0.4322 174.8424 55.4008 -65.4003 53.3015 -66.1401 173.0589 -62.6435 177.9149 57.1138 -162.4656 76.9688 -40.2762 18.2572 -102.3084 140.4466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 692 459 1046.4129007810 34 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= 444 RedAO= T EigKep= 3.73D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.22D-07 NBFU= 443 Berny optimization. local minimum Step number 17 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00061 0.00272 0.00335 0.00356 0.00443 0.00876 0.01032 0.01400 0.01604 0.01733 0.01974 0.01998 0.02321 0.02414 0.02456 0.03328 0.03465 0.04538 0.04708 0.04797 0.05236 0.05351 0.05489 0.05609 0.06866 0.07127 0.07416 0.07461 0.07647 0.07681 0.08627 0.08874 0.09607 0.12258 0.12596 0.13066 0.15136 0.15797 0.15955 0.15984 0.16000 0.16003 0.16008 0.16015 0.16032 0.16041 0.16073 0.16158 0.16188 0.21679 0.22602 0.23257 0.23492 0.23796 0.24011 0.24743 0.25001 0.25230 0.25495 0.28095 0.29012 0.29459 0.30755 0.31687 0.31921 0.33489 0.33655 0.33817 0.33831 0.33901 0.33947 0.33973 0.34057 0.34068 0.34115 0.34194 0.34288 0.34392 0.34506 0.34551 0.34746 0.34951 0.35044 0.35516 0.37028 0.37931 0.39143 0.41342 0.46058 0.47067 0.49637 0.50516 0.52439 0.61820 0.87767 -3.63499039e-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 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 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 2.31825 2.67115 2.58381 1.90856 2.59045 2.47625 2.58829 2.76132 2.75174 2.91870 2.85526 2.06256 2.06821 2.90250 2.07083 2.07378 2.60410 2.73141 2.89624 2.07164 2.07197 2.84555 2.06734 2.07057 2.06249 2.05688 2.06882 2.06429 2.06315 2.05270 2.07368 2.07586 2.06785 2.05771 2.16143 1.98706 2.13468 2.06467 2.07543 2.10806 2.04581 1.98852 1.91295 1.89810 1.88434 1.91845 1.85698 2.00596 1.89956 1.89159 1.90149 1.90274 1.85679 2.17655 2.04725 2.05930 1.99025 1.88932 1.90658 1.90996 1.91073 1.85184 2.17209 1.96771 2.14336 2.06361 2.22788 1.99168 2.11678 2.06117 2.10515 1.93508 1.93435 1.94118 1.87860 1.87700 1.89539 1.97523 1.91029 1.90881 1.88957 1.90861 1.86824 1.90210 1.90674 1.94552 1.91143 1.90330 1.89457 1.96484 1.94530 1.89474 1.90320 1.88571 1.86650 3.13609 -0.01093 0.00085 3.13702 0.03112 -3.09679 -3.11736 0.03792 0.00877 -3.12403 -0.02886 3.09870 -2.97552 0.17966 -0.19027 2.96492 -2.61237 -0.52452 1.56924 0.87295 2.96081 -1.22862 -1.11388 1.03109 3.08245 1.67720 -2.46100 -0.40965 1.07230 -1.06529 -3.07775 -1.04101 3.10459 1.09212 -3.06450 1.08110 -0.93136 1.33520 -1.79256 -2.81882 0.33661 -0.80005 2.35537 1.14933 -3.00374 -0.99464 -2.99731 -0.86719 1.14191 -0.97777 1.15235 -3.12174 -3.11748 0.01446 0.01020 -3.14105 -0.02753 3.12010 3.12694 -0.00862 3.06456 0.97940 -1.13098 0.94583 -1.13933 3.03348 -1.07692 3.12110 1.01072 -2.92413 1.24992 -0.79167 0.22609 -1.88305 2.35855 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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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0.00028 0.00029 0.00028 0.00024 0.00023 0.00026 0.00020 0.00019 0.00022 -0.00017 -0.00014 -0.00015 -0.00013 -0.00010 -0.00012 -0.00011 -0.00008 -0.00009 0.00007 0.00013 0.00003 0.00009 0.00000 0.00006 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 0.00011 0.00006 0.00005 0.00000 -0.00005 -0.00006 0.00000 -0.00001 -0.00008 -0.00007 -0.00009 -0.00006 -0.00006 -0.00007 -0.00006 -0.00006 -0.00007 0.00000 -0.00002 -0.00000 0.00005 0.00003 0.00004 0.00001 0.00000 -0.00003 0.00000 -0.00001 -0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00008 -0.00002 0.00001 -0.00003 0.00005 -0.00002 0.00001 -0.00003 -0.00003 0.00003 0.00001 -0.00002 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00003 -0.00001 -0.00000 -0.00002 -0.00000 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00001 -0.00006 -0.00007 0.00010 0.00010 0.00010 0.00019 -0.00008 0.00001 -0.00008 -0.00005 -0.00002 -0.00012 -0.00002 0.00007 -0.00041 -0.00032 -0.00001 -0.00001 -0.00000 0.00038 0.00038 0.00038 0.00058 0.00058 0.00061 0.00020 0.00020 0.00023 -0.00015 -0.00013 -0.00015 -0.00011 -0.00009 -0.00011 -0.00009 -0.00007 -0.00009 -0.00012 -0.00008 -0.00016 -0.00012 -0.00020 -0.00015 -0.00004 -0.00004 -0.00006 -0.00003 -0.00003 -0.00005 -0.00004 -0.00004 -0.00006 0.00014 0.00011 0.00010 0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00008 -0.00007 -0.00006 -0.00008 -0.00007 -0.00007 -0.00007 -0.00006 -0.00005 0.00017 0.00014 0.00015 0.00020 0.00017 0.00018 2.31826 2.67115 2.58377 1.90856 2.59044 2.47625 2.58832 2.76131 2.75174 2.91869 2.85526 2.06256 2.06821 2.90251 2.07082 2.07378 2.60412 2.73139 2.89623 2.07163 2.07198 2.84555 2.06734 2.07057 2.06249 2.05687 2.06882 2.06428 2.06315 2.05269 2.07369 2.07586 2.06786 2.05771 2.16143 1.98704 2.13469 2.06466 2.07541 2.10797 2.04578 1.98853 1.91293 1.89815 1.88432 1.91846 1.85695 2.00593 1.89959 1.89160 1.90147 1.90275 1.85679 2.17655 2.04726 2.05930 1.99027 1.88932 1.90657 1.90995 1.91075 1.85182 2.17209 1.96770 2.14336 2.06360 2.22788 1.99169 2.11679 2.06116 2.10515 1.93507 1.93435 1.94121 1.87859 1.87700 1.89536 1.97523 1.91032 1.90878 1.88958 1.90861 1.86823 1.90210 1.90675 1.94552 1.91143 1.90329 1.89456 1.96484 1.94532 1.89476 1.90319 1.88568 1.86651 3.13602 -0.01100 0.00095 3.13712 0.03121 -3.09660 -3.11744 0.03793 0.00869 -3.12408 -0.02889 3.09858 -2.97555 0.17973 -0.19068 2.96460 -2.61238 -0.52452 1.56923 0.87333 2.96119 -1.22824 -1.11330 1.03168 3.08306 1.67741 -2.46080 -0.40942 1.07215 -1.06542 -3.07790 -1.04112 3.10449 1.09201 -3.06459 1.08103 -0.93145 1.33508 -1.79264 -2.81898 0.33649 -0.80025 2.35522 1.14929 -3.00377 -0.99470 -2.99734 -0.86722 1.14186 -0.97781 1.15231 -3.12179 -3.11733 0.01458 0.01030 -3.14098 -0.02760 3.12003 3.12691 -0.00865 3.06448 0.97933 -1.13104 0.94575 -1.13940 3.03341 -1.07699 3.12104 1.01067 -2.92396 1.25006 -0.79152 0.22629 -1.88287 2.35873 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001062 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.805732e-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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2268 1.4135 1.3673 1.01 1.3708 1.3104 1.3697 1.4612 1.4562 1.5445 1.5109 1.0915 1.0944 1.5359 1.0958 1.0974 1.378 1.4454 1.5326 1.0963 1.0964 1.5058 1.094 1.0957 1.0914 1.0885 1.0948 1.0924 1.0918 1.0862 1.0973 1.0985 1.0943 1.0889 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.8409 113.8499 122.3081 118.2967 118.9132 120.7827 117.2161 113.9338 109.6041 108.7533 107.9646 109.919 106.397 114.933 108.8367 108.38 108.9476 109.0192 106.3862 124.7069 117.2991 117.9895 114.033 108.2502 109.2389 109.4326 109.477 106.1024 124.4513 112.7413 122.8054 118.2361 127.648 114.115 121.2827 118.0965 120.6161 110.8716 110.83 111.2213 107.6357 107.5445 108.5976 113.1726 109.4516 109.3666 108.2645 109.3556 107.0422 108.9822 109.2482 111.4701 109.5168 109.0509 108.5506 112.5771 111.4576 108.5608 109.0454 108.0431 106.9425 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 179.6845 -0.6262 0.0488 179.7382 1.7828 -177.4329 -178.6115 2.1728 0.5024 -178.9936 -1.6538 177.5423 -170.485 10.2938 -10.9014 169.8774 -149.6778 -30.0525 89.9106 50.0166 169.6419 -70.395 -63.8208 59.0774 176.6113 96.0967 -141.0052 -23.4713 61.4382 -61.0367 -176.3424 -59.6455 177.8797 62.5739 -175.5827 61.9425 -53.3632 76.5014 -102.7061 -161.5063 19.2862 -45.8396 134.9529 65.8516 -172.1014 -56.9885 -171.7333 -49.6862 65.4267 -56.0222 66.0248 -178.8623 -178.6183 0.8288 0.5842 -179.9687 -1.5773 178.7684 179.1605 -0.4939 175.5866 56.1156 -64.8002 54.1923 -65.2787 173.8055 -61.7033 178.8257 57.9099 -167.5404 71.615 -45.3596 12.9541 -107.8905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0323111745 0.000000 2.270272 0.000000 4.066175 2.338888 0.000000 4.615752 2.347800 2.330856 0.000000 2.916339 3.782855 3.839734 5.652458 0.000000 3.839401 4.690785 4.568385 6.418254 1.545141 0.000000 2.408249 2.401054 2.435418 4.142244 1.511148 2.565718 0.000000 3.658412 4.614311 4.945791 6.384017 2.598556 1.536190 3.130275 0.000000 3.595833 2.673557 1.371456 3.572910 2.563869 3.322007 1.380264 3.968621 0.000000 1.230913 1.414783 2.841538 3.677725 2.524049 3.521900 1.447395 3.561895 2.424474 0.000000 3.540033 1.367896 1.313724 1.370397 4.283602 5.100221 2.772796 5.186833 2.303265 2.455427 0.000000 3.384988 4.971403 5.891547 7.031404 3.184688 2.575458 3.830482 1.532830 4.966614 3.807384 5.866072 0.000000 4.930379 4.175543 2.399543 4.727149 3.057904 3.477592 2.534588 4.456410 1.507659 3.840209 3.622955 5.676879 0.000000 5.939112 3.682168 2.765188 1.459195 6.531414 7.244291 5.049014 7.355938 4.135690 4.895544 2.443514 8.186650 4.918792 0.000000 4.806889 2.768001 3.660693 1.453863 6.493380 7.315674 5.026713 7.102458 4.759975 4.176627 2.458779 7.490557 6.048189 2.491233 0.000000 2.450442 3.935870 4.542370 6.063832 1.093023 2.172042 2.116853 2.861798 3.398893 2.539325 4.727431 2.877364 4.088609 7.093685 6.696660 0.000000 3.781652 4.467646 4.145166 6.143798 1.096787 2.161131 2.149789 3.518706 2.815707 3.320434 4.787226 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0.000000 5.884926 3.828624 4.403880 2.077379 7.507874 8.274629 6.020908 8.066341 5.619205 5.240812 3.338252 8.584115 6.796451 2.529715 1.088893 7.765337 8.061287 8.269948 9.329089 8.773489 7.067467 3.492582 8.733018 9.603596 8.040490 7.726180 6.996046 6.775386 2.294506 3.545420 2.856389 1.770129 1.754293 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9585,-1.956,-.9913;-1.0333,-1.0928,-.3345;-1.39,1.1794,.0618;-3.1293,-.3315,.398;2.2705,.643,-.9503;3.1627,.8724,.2894;.8138,.4112,-.6227;3.2131,-.3026,1.2772;-.0759,1.3993,-.2606;.33,-.9496,-.6795;-1.8383,-.0516,.0361;3.8769,-1.5639,.7137;.3113,2.8515,-.1673;-4.0638,.7747,.5934;-3.6988,-1.6514,.1658;2.6324,-.2234,-1.5068;2.3698,1.5035,-1.6194;2.8119,1.7663,.8173;4.1811,1.0951,-.0537;3.7536,.0248,2.173;2.195,-.5415,1.6068;-1.3682,-2.0445,-.3796;3.9552,-2.3393,1.4814;4.8899,-1.3453,.358;3.299,-1.978,-.1145;1.2763,3.0675,-.6221;.3531,3.1508,.8849;-.4585,3.4629,-.6437;-4.8004,.4884,1.3467;-3.5172,1.6493,.9343;-4.5848,1.0297,-.3381;-3.7653,-1.9002,-.902;-3.1265,-2.4302,.679;-4.7055,-1.6723,.5803; 1.0480916 0.3602398 0.2979040 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 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= 444 RedAO= T EigKep= 3.56D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.24D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 -1.91785467e+00 3.32794455e-01 4.46075227e-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 8 7 7 7 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 1 0.002745603 -0.005155001 0.001296621 -0.000907833 -0.000525781 -0.000146408 -0.001232233 0.002881441 -0.000694135 -0.002260178 -0.000137816 -0.000882483 -0.000428338 -0.000311976 -0.000826939 -0.000279043 -0.000958022 0.000220175 0.000712367 0.001121284 0.000374155 0.000283984 -0.000339119 0.000804211 0.000095846 0.000262210 0.000056901 -0.001254214 0.002272420 -0.001135344 0.000923286 -0.001119141 0.000584129 -0.000244402 0.000566224 -0.000190610 -0.000363398 -0.000266349 -0.000323608 0.000929160 -0.001218812 0.000522233 0.000751206 0.001856947 0.000283688 0.000027868 -0.001056598 0.000375978 0.000284586 0.000945245 0.000711308 -0.000364510 0.001009694 -0.000368504 0.000925998 0.000248582 0.000239047 0.000576344 0.000295560 -0.000846719 -0.000874820 -0.000036718 -0.000164073 0.000550064 -0.000664497 0.000220156 0.000139628 -0.000535585 -0.000716121 0.000736230 0.000017455 0.000311266 -0.000976802 -0.000104122 0.000640653 0.000817871 0.000272118 0.000467496 0.000176475 0.000589628 -0.000731888 -0.000655879 0.000697757 0.000208857 -0.000800046 -0.000131898 -0.000697775 0.001163735 0.000651126 0.000059539 -0.000805033 0.000309347 0.000461764 -0.000051332 -0.000682926 0.000749287 0.000647192 -0.000728212 -0.000477971 -0.000989383 -0.000024463 -0.000384889 0.005155001 0.000972607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -670.343227639859 -670.343228894688 -0.000001254829 -670.343228902244 -0.000000007556 -670.343228907676 -0.000000005432 -670.343228908164 -0.000000000488 -670.343228908286 -0.000000000122 -670.343228908237 0.000000000048 -670.343228908 7 6.673715946892e+02 -3.652274239050e+03 1.268299607340e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830721128 LenY= 2830509988 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) PT56702.400S Tue Oct 1 13:34:03 2024 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 O N N N 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 H -0.362390 -0.331461 -0.182348 -0.092839 -0.629817 -0.340874 0.562970 -0.160341 -0.069951 0.116897 0.145909 -0.566890 -0.512608 -0.244433 -0.311124 0.166210 0.139840 0.125107 0.129176 0.127568 0.133770 0.289157 0.128115 0.123543 0.177883 0.147449 0.174721 0.152935 0.142002 0.191908 0.150097 0.168082 0.150219 0.161516 -0.00000 -19.08302 -14.36970 -14.36430 -14.29778 -10.29795 -10.27260 -10.23168 -10.22265 -10.21226 -10.16950 -10.16580 -10.16084 -10.15691 -10.15143 -10.13605 -1.04914 -1.01268 -0.94256 -0.90546 -0.81370 -0.77706 -0.74959 -0.73235 -0.72346 -0.69095 -0.63653 -0.61920 -0.61599 -0.57573 -0.55614 -0.53533 -0.50774 -0.50186 -0.47640 -0.46167 -0.44681 -0.43984 -0.43923 -0.42966 -0.42331 -0.41909 -0.41574 -0.40545 -0.39452 -0.39229 -0.37536 -0.37051 -0.36849 -0.35441 -0.32021 -0.31900 -0.31298 -0.29959 -0.27960 -0.27212 -0.26130 -0.21412 -0.03089 -0.01469 0.00550 0.00785 0.01209 0.02145 0.02421 0.02878 0.03224 0.03491 0.04340 0.04971 0.05218 0.05620 0.06086 0.06625 0.07433 0.07765 0.08207 0.08414 0.08945 0.09282 0.09816 0.10218 0.11095 0.11522 0.11756 0.12343 0.12496 0.12605 0.13216 0.13831 0.14119 0.14577 0.15062 0.15569 0.15845 0.16284 0.16508 0.17218 0.17566 0.17884 0.18092 0.18577 0.18686 0.19209 0.19615 0.20199 0.20424 0.20939 0.21019 0.21759 0.22055 0.22510 0.22697 0.23066 0.23232 0.23438 0.23842 0.24401 0.24685 0.25452 0.25959 0.26050 0.26563 0.26817 0.26997 0.27538 0.27945 0.28420 0.28549 0.29370 0.29593 0.30208 0.30870 0.31107 0.32098 0.33009 0.33498 0.34088 0.34821 0.35528 0.35754 0.35920 0.36651 0.36992 0.37646 0.38663 0.39726 0.40449 0.41633 0.41832 0.42099 0.43419 0.44721 0.45564 0.46649 0.47498 0.48775 0.48832 0.49506 0.49788 0.50771 0.51096 0.52514 0.53277 0.53689 0.54120 0.57060 0.58171 0.58386 0.59650 0.60238 0.60731 0.61070 0.62138 0.62683 0.63530 0.64385 0.64728 0.65306 0.66045 0.67386 0.67741 0.68644 0.69043 0.69594 0.70031 0.70182 0.71123 0.71785 0.72190 0.72936 0.73261 0.74278 0.75107 0.75444 0.76656 0.77334 0.77652 0.77960 0.78852 0.79696 0.80970 0.83126 0.83995 0.84754 0.86338 0.87169 0.88306 0.90301 0.90531 0.92248 0.92506 0.93493 0.96422 0.96858 0.97675 0.99042 1.00393 1.03061 1.04114 1.04628 1.07595 1.08192 1.08926 1.09878 1.11198 1.12940 1.15697 1.15903 1.17185 1.17882 1.19793 1.21215 1.23017 1.25061 1.26373 1.28211 1.30566 1.30907 1.32889 1.33430 1.35264 1.36284 1.38165 1.41086 1.41669 1.44048 1.44533 1.46605 1.47192 1.48439 1.49324 1.50114 1.51403 1.52049 1.54122 1.54571 1.54918 1.55437 1.57046 1.57395 1.57875 1.58462 1.58597 1.59328 1.60686 1.61512 1.62398 1.63008 1.63339 1.65273 1.66277 1.66814 1.67815 1.69146 1.69385 1.69986 1.70717 1.71750 1.72476 1.74971 1.75227 1.76056 1.76508 1.76749 1.77767 1.79256 1.80322 1.80565 1.82479 1.82795 1.85981 1.86733 1.87437 1.88383 1.91282 1.92036 1.93707 1.94915 1.96738 2.00315 2.01356 2.02656 2.03634 2.05525 2.07971 2.09334 2.10592 2.11757 2.13026 2.13728 2.14878 2.17256 2.18622 2.20816 2.22161 2.23959 2.26243 2.27456 2.27812 2.30184 2.30780 2.32110 2.34946 2.36665 2.37438 2.38099 2.38655 2.40950 2.41748 2.42493 2.45800 2.47147 2.48830 2.49450 2.50063 2.51483 2.52313 2.53150 2.54749 2.55015 2.56109 2.57923 2.58069 2.58608 2.60419 2.61700 2.62268 2.62700 2.63559 2.63820 2.64641 2.66976 2.67224 2.67927 2.68768 2.70633 2.71080 2.72417 2.74200 2.75315 2.77155 2.79030 2.81721 2.81946 2.84132 2.84717 2.86811 2.88292 2.88778 2.89606 2.91685 2.92244 2.94196 2.94538 2.96133 2.96819 2.99085 2.99930 3.02065 3.04712 3.07844 3.10262 3.11987 3.16764 3.24457 3.26475 3.31483 3.36868 3.38352 3.41442 3.44017 3.48836 3.53753 3.55621 3.59444 3.68479 3.70351 3.74369 3.75909 3.76246 3.80271 3.81236 3.82112 3.82949 3.83334 3.83889 3.85535 3.87634 3.90114 3.90633 3.95251 3.97811 4.00027 4.03708 4.08467 4.23752 4.29819 4.35914 4.40873 4.47519 4.71499 4.85578 4.86704 5.11311 5.18748 5.26310 5.35851 5.83559 23.70146 23.85881 23.87157 23.89601 23.90821 23.94239 23.95006 23.96686 23.97619 24.01220 24.13003 35.52642 35.65679 35.73801 50.07760 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 O N N N 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 H -0.362900 -0.328609 -0.186819 -0.082012 -0.625153 -0.344371 0.571485 -0.161474 -0.084777 0.131570 0.135558 -0.566215 -0.497887 -0.242074 -0.311470 0.162980 0.138375 0.125761 0.128107 0.127488 0.135521 0.285016 0.128546 0.123461 0.174360 0.145111 0.172282 0.152814 0.140443 0.187048 0.151902 0.168687 0.148100 0.159147 -0.00000 -1.90915103e+00 3.12744523e-01 4.17453568e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8526 0.7949 1.0611 5.0304 -79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552 10.6453 -4.9099 -5.7354 11.9440 -0.0539 -3.4552 -89.4441 3.6305 -0.2000 -24.6467 -12.7164 4.6664 -7.3041 1.5664 7.2372 -4.9961 -3570.2600 -1214.7155 -390.0623 72.5791 -63.3666 56.4336 -15.6875 -4.4009 4.0817 -827.4086 -699.7874 -269.6312 -2.2419 3.9133 6.2265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.3432289 7.695E-9 4.605E-6 8.2613882,-4.3220308,-3.9393574,8.6259595,0.6223143,2.5517071 C01 [X(C11H19N3O1)] 1.9031782 -0.376075 0.3916817 0.000001283 0.000000763 -0.000000194 0.000013294 -0.000008246 0.000007561 -0.000008832 -0.000003788 -0.000000026 0.000003444 -0.000003229 0.000014498 -0.000000826 -0.000002474 0.000007320 0.000001199 -0.000006684 -0.000004668 -0.000003165 0.000016717 -0.000002167 -0.000000549 0.000005189 -0.000000877 0.000015874 -0.000005345 0.000001469 -0.000010879 -0.000008754 -0.000000916 -0.000006412 0.000011631 -0.000014607 0.000001917 -0.000003815 0.000003006 -0.000004806 0.000000411 -0.000000553 -0.000003297 0.000003417 0.000001161 -0.000003678 -0.000003174 0.000000738 -0.000000782 -0.000000870 0.000000014 0.000000337 0.000003351 -0.000004397 -0.000001653 0.000002219 0.000000761 0.000000403 -0.000000278 0.000000733 0.000000278 0.000000586 0.000000122 0.000000495 -0.000001339 0.000000718 -0.000000708 0.000001240 -0.000003082 0.000000059 -0.000000402 -0.000000376 0.000000255 0.000000435 -0.000000654 -0.000001155 0.000001892 0.000000079 0.000003280 -0.000000005 0.000000069 0.000000939 -0.000001848 -0.000001039 0.000001337 0.000000863 -0.000000003 -0.000000287 -0.000000613 -0.000000092 0.000000752 -0.000000358 -0.000000615 0.000000880 -0.000000320 -0.000000656 0.000000201 0.000002043 -0.000000429 -0.000000396 0.000000578 0.000001940 0.000001198 0.000000207 -0.000004840 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9341,2.0175,-.8021;1.0412,1.0754,-.2067;1.3534,-1.224,.0436;3.1228,.2281,.4704;-2.2971,-.5525,-.9227;-3.192,-.8426,.3023;-.8357,-.3706,-.5848;-3.2177,.2681,1.3629;.0348,-1.397,-.2886;-.3251,.9813,-.5564;1.826,-.0028,.0949;-3.8572,1.5754,.8823;-.3809,-2.8443,-.2866;4.0356,-.9064,.5928;3.718,1.5486,.321;-2.6426,.3544,-1.422;-2.4144,-1.3666,-1.6447;-2.8582,-1.7749,.7715;-4.215,-1.023,-.0514;-3.7633,-.1049,2.2375;-2.1946,.4655,1.7042;1.3948,2.0213,-.1922;-3.9191,2.3019,1.6979;-4.8749,1.3997,.5162;-3.2724,2.0298,.0806;-1.3506,-3.0121,-.7516;-.4271,-3.2089,.7446;.376,-3.4393,-.8029;4.7787,-.683,1.3608;3.4722,-1.79,.8789;4.55,-1.112,-.3545;3.7879,1.8634,-.7291;3.1619,2.3044,.884;4.7255,1.5234,.7333; Gaussian 16 GINC-DEPAZ04 APULGAR Optimization dimethirimol CONF1 gas EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9341,2.0175,-.8021;1.0412,1.0754,-.2067;1.3534,-1.224,.0436;3.1228,.2281,.4704;-2.2971,-.5525,-.9227;-3.192,-.8426,.3023;-.8357,-.3706,-.5848;-3.2177,.2681,1.3629;.0348,-1.397,-.2886;-.3251,.9813,-.5564;1.826,-.0028,.0949;-3.8572,1.5754,.8823;-.3809,-2.8443,-.2866;4.0356,-.9064,.5928;3.718,1.5486,.321;-2.6426,.3544,-1.422;-2.4144,-1.3666,-1.6447;-2.8582,-1.7749,.7715;-4.215,-1.023,-.0514;-3.7633,-.1049,2.2375;-2.1946,.4655,1.7042;1.3948,2.0213,-.1922;-3.9191,2.3019,1.6979;-4.8749,1.3997,.5162;-3.2724,2.0298,.0806;-1.3506,-3.0121,-.7516;-.4271,-3.2089,.7446;.376,-3.4393,-.8029;4.7787,-.683,1.3608;3.4722,-1.79,.8789;4.55,-1.112,-.3545;3.7879,1.8634,-.7291;3.1619,2.3044,.884;4.7255,1.5234,.7333; Optimization dimethirimol CONF1 gas 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 16 14 14 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimol/neutral/gaussian/gas/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2268 1.4135 1.3673 1.01 1.3708 1.3104 1.3697 1.4612 1.4562 1.5445 1.5109 1.0915 1.0944 1.5359 1.0958 1.0974 1.378 1.4454 1.5326 1.0963 1.0964 1.5058 1.094 1.0957 1.0914 1.0885 1.0948 1.0924 1.0918 1.0862 1.0973 1.0985 1.0943 1.0889 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.8409 113.8499 122.3081 118.2967 118.9132 120.7827 117.2161 113.9338 109.6041 108.7533 107.9646 109.919 106.397 114.933 108.8367 108.38 108.9476 109.0192 106.3862 124.7069 117.2991 117.9895 114.033 108.2502 109.2389 109.4326 109.477 106.1024 124.4513 112.7413 122.8054 118.2361 127.648 114.115 121.2827 118.0965 120.6161 110.8716 110.83 111.2213 107.6357 107.5445 108.5976 113.1726 109.4516 109.3666 108.2645 109.3556 107.0422 108.9822 109.2482 111.4701 109.5168 109.0509 108.5506 112.5771 111.4576 108.5608 109.0454 108.0431 106.9425 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 179.6845 -0.6262 0.0488 179.7382 1.7828 -177.4329 -178.6115 2.1728 0.5024 -178.9936 -1.6538 177.5423 -170.485 10.2938 -10.9014 169.8774 -149.6778 -30.0525 89.9106 50.0166 169.6419 -70.395 -63.8208 59.0774 176.6113 96.0967 -141.0052 -23.4713 61.4382 -61.0367 -176.3424 -59.6455 177.8797 62.5739 -175.5827 61.9425 -53.3632 76.5014 -102.7061 -161.5063 19.2862 -45.8396 134.9529 65.8516 -172.1014 -56.9885 -171.7333 -49.6862 65.4267 -56.0222 66.0248 -178.8623 -178.6183 0.8288 0.5842 -179.9687 -1.5773 178.7684 179.1605 -0.4939 175.5866 56.1156 -64.8002 54.1923 -65.2787 173.8055 -61.7033 178.8257 57.9099 -167.5404 71.615 -45.3596 12.9541 -107.8905 135.1348 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00059 0.00136 0.00244 0.00366 0.00372 0.00461 0.00623 0.00876 0.00960 0.01171 0.01334 0.01417 0.02046 0.02814 0.03536 0.03827 0.03881 0.03893 0.04061 0.04356 0.04569 0.04676 0.04750 0.05477 0.05799 0.05849 0.06118 0.06144 0.06267 0.06297 0.07143 0.07348 0.08049 0.10559 0.11203 0.11669 0.12163 0.12194 0.12526 0.12753 0.13064 0.14117 0.14230 0.14836 0.16269 0.16386 0.16951 0.17177 0.17633 0.18157 0.19259 0.20513 0.20813 0.21394 0.21696 0.21973 0.23034 0.23901 0.24905 0.26889 0.27567 0.28914 0.29492 0.30128 0.31593 0.31719 0.32021 0.32101 0.32424 0.32546 0.32646 0.32808 0.32947 0.33050 0.33155 0.33202 0.33561 0.33678 0.33976 0.34077 0.34318 0.34620 0.34865 0.35221 0.35832 0.37042 0.38593 0.41422 0.43233 0.43620 0.46394 0.50480 0.52223 0.60679 0.77302 Angle between quadratic step and forces= 73.69 degrees. 1 2 0.00043923 0.00000013 0.00000010 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.31825 2.67115 2.58381 1.90856 2.59045 2.47625 2.58829 2.76132 2.75174 2.91870 2.85526 2.06256 2.06821 2.90250 2.07083 2.07378 2.60410 2.73141 2.89624 2.07164 2.07197 2.84555 2.06734 2.07057 2.06249 2.05688 2.06882 2.06429 2.06315 2.05270 2.07368 2.07586 2.06785 2.05771 2.16143 1.98706 2.13468 2.06467 2.07543 2.10806 2.04581 1.98852 1.91295 1.89810 1.88434 1.91845 1.85698 2.00596 1.89956 1.89159 1.90149 1.90274 1.85679 2.17655 2.04725 2.05930 1.99025 1.88932 1.90658 1.90996 1.91073 1.85184 2.17209 1.96771 2.14336 2.06361 2.22788 1.99168 2.11678 2.06117 2.10515 1.93508 1.93435 1.94118 1.87860 1.87700 1.89539 1.97523 1.91029 1.90881 1.88957 1.90861 1.86824 1.90210 1.90674 1.94552 1.91143 1.90330 1.89457 1.96484 1.94530 1.89474 1.90320 1.88571 1.86650 3.13609 -0.01093 0.00085 3.13702 0.03112 -3.09679 -3.11736 0.03792 0.00877 -3.12403 -0.02886 3.09870 -2.97552 0.17966 -0.19027 2.96492 -2.61237 -0.52452 1.56924 0.87295 2.96081 -1.22862 -1.11388 1.03109 3.08245 1.67720 -2.46100 -0.40965 1.07230 -1.06529 -3.07775 -1.04101 3.10459 1.09212 -3.06450 1.08110 -0.93136 1.33520 -1.79256 -2.81882 0.33661 -0.80005 2.35537 1.14933 -3.00374 -0.99464 -2.99731 -0.86719 1.14191 -0.97777 1.15235 -3.12174 -3.11748 0.01446 0.01020 -3.14105 -0.02753 3.12010 3.12694 -0.00862 3.06456 0.97940 -1.13098 0.94583 -1.13933 3.03348 -1.07692 3.12110 1.01072 -2.92413 1.24992 -0.79167 0.22609 -1.88305 2.35855 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00010 0.00005 -0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00005 -0.00003 -0.00003 0.00003 0.00003 0.00009 0.00017 0.00003 0.00010 -0.00007 -0.00006 -0.00004 -0.00012 -0.00025 -0.00018 -0.00041 -0.00033 -0.00005 -0.00007 -0.00007 0.00013 0.00012 0.00011 0.00115 0.00114 0.00122 0.00099 0.00098 0.00106 -0.00011 -0.00009 -0.00012 -0.00008 -0.00006 -0.00009 -0.00005 -0.00003 -0.00006 -0.00021 -0.00017 -0.00024 -0.00021 -0.00028 -0.00025 -0.00008 -0.00008 -0.00010 -0.00007 -0.00006 -0.00009 -0.00007 -0.00007 -0.00009 0.00017 0.00015 0.00013 0.00012 -0.00011 -0.00011 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00033 0.00031 0.00031 0.00034 0.00032 0.00032 0.00000 0.00003 -0.00004 0.00000 -0.00003 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00001 -0.00010 0.00005 -0.00001 -0.00002 0.00005 -0.00001 0.00002 -0.00004 -0.00004 0.00004 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 -0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00006 0.00005 -0.00003 -0.00003 0.00003 0.00003 0.00009 0.00017 0.00003 0.00010 -0.00007 -0.00006 -0.00004 -0.00012 -0.00025 -0.00018 -0.00041 -0.00033 -0.00005 -0.00007 -0.00007 0.00013 0.00012 0.00011 0.00115 0.00114 0.00122 0.00099 0.00098 0.00106 -0.00011 -0.00009 -0.00012 -0.00008 -0.00006 -0.00009 -0.00005 -0.00003 -0.00006 -0.00021 -0.00017 -0.00024 -0.00021 -0.00028 -0.00025 -0.00008 -0.00008 -0.00010 -0.00007 -0.00006 -0.00009 -0.00007 -0.00007 -0.00009 0.00017 0.00015 0.00013 0.00012 -0.00011 -0.00011 -0.00007 -0.00007 -0.00006 -0.00005 -0.00005 -0.00007 -0.00006 -0.00005 -0.00005 -0.00004 -0.00004 0.00033 0.00031 0.00031 0.00034 0.00032 0.00032 2.31825 2.67118 2.58377 1.90857 2.59041 2.47627 2.58830 2.76131 2.75175 2.91869 2.85525 2.06256 2.06821 2.90252 2.07082 2.07378 2.60413 2.73137 2.89623 2.07164 2.07198 2.84556 2.06734 2.07057 2.06249 2.05687 2.06882 2.06428 2.06315 2.05270 2.07369 2.07586 2.06787 2.05770 2.16143 1.98704 2.13470 2.06466 2.07543 2.10795 2.04585 1.98851 1.91293 1.89816 1.88433 1.91847 1.85694 2.00592 1.89960 1.89160 1.90147 1.90275 1.85679 2.17653 2.04727 2.05931 1.99028 1.88932 1.90656 1.90995 1.91075 1.85182 2.17209 1.96772 2.14334 2.06359 2.22790 1.99168 2.11679 2.06116 2.10515 1.93507 1.93435 1.94121 1.87859 1.87700 1.89536 1.97523 1.91033 1.90878 1.88957 1.90862 1.86823 1.90210 1.90674 1.94554 1.91142 1.90330 1.89455 1.96483 1.94531 1.89476 1.90320 1.88565 1.86655 3.13605 -0.01096 0.00088 3.13705 0.03121 -3.09662 -3.11733 0.03803 0.00870 -3.12409 -0.02891 3.09858 -2.97578 0.17948 -0.19067 2.96459 -2.61242 -0.52458 1.56916 0.87308 2.96093 -1.22851 -1.11273 1.03223 3.08367 1.67819 -2.46003 -0.40859 1.07219 -1.06538 -3.07787 -1.04109 3.10453 1.09203 -3.06455 1.08107 -0.93142 1.33499 -1.79273 -2.81906 0.33640 -0.80034 2.35513 1.14925 -3.00381 -0.99474 -2.99738 -0.86725 1.14182 -0.97784 1.15228 -3.12183 -3.11731 0.01462 0.01032 -3.14093 -0.02764 3.11999 3.12687 -0.00869 3.06451 0.97935 -1.13102 0.94577 -1.13939 3.03342 -1.07697 3.12105 1.01068 -2.92380 1.25022 -0.79136 0.22643 -1.88273 2.35887 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.002246 0.000439 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.235483e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 692 459 57 57 1046.2920475497 34 34 34 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 -0.0322394377 0.000000 2.267982 0.000000 4.056500 2.333935 0.000000 4.612956 2.347216 2.328341 0.000000 2.911634 3.782446 3.835468 5.650216 0.000000 3.807629 4.675195 4.568695 6.407074 1.544510 0.000000 2.400056 2.399309 2.432144 4.140215 1.510936 2.561616 0.000000 3.600347 4.610142 4.986146 6.403087 2.597059 1.535938 3.142546 0.000000 3.586312 2.670668 1.370806 3.571089 2.559866 3.326938 1.378029 4.009801 0.000000 1.226766 1.413511 2.835628 3.675567 2.524944 3.504663 1.445400 3.543899 2.420267 0.000000 3.536159 1.367291 1.310376 1.369666 4.282215 5.091951 2.771606 5.207646 2.301998 2.453583 0.000000 3.402522 5.042813 5.974116 7.120719 3.196844 2.573994 3.881878 1.532623 5.035231 3.859815 5.950543 0.000000 4.920302 4.170482 2.396339 4.721054 3.054293 3.500867 2.532759 4.522780 1.505803 3.835518 3.617988 5.743246 0.000000 5.932295 3.678707 2.756108 1.461227 6.521042 7.233624 5.040100 7.387942 4.125951 4.888719 2.438535 8.278773 4.902407 0.000000 4.808630 2.769056 3.654491 1.456156 6.491746 7.312021 5.023947 7.129418 4.755458 4.175960 2.457199 7.595972 6.038862 2.490350 0.000000 2.463603 3.945508 4.539552 6.069318 1.091460 2.169795 2.119314 2.845006 3.394203 2.552021 4.732532 2.876805 4.078768 7.088473 6.702332 0.000000 3.788619 4.469014 4.131240 6.138131 1.094448 2.161070 2.146511 3.516152 2.799723 3.325931 4.781918 4.137971 2.857127 6.842473 7.068832 1.750292 0.000000 4.534447 4.928129 4.309400 6.314630 2.163170 1.095835 2.811088 2.157081 3.104158 3.971961 5.053649 3.497852 2.898315 6.950509 7.382062 3.064678 2.490358 0.000000 4.535712 5.661702 5.572853 7.461930 2.158398 1.097397 3.482788 2.159159 4.272793 4.404897 6.128251 2.784156 4.251233 8.276467 8.347699 2.499642 2.428748 1.756032 0.000000 4.663531 5.518236 5.678614 7.117043 3.512382 2.148375 4.075220 1.096263 4.740926 4.561477 5.986781 2.160717 5.031571 8.010630 7.897933 3.854763 4.299205 2.399470 2.507213 0.000000 3.206148 3.807095 4.266150 5.463788 2.819110 2.161276 2.790255 1.096442 3.522806 2.978497 4.355916 2.161417 4.267048 6.475471 6.168052 3.160156 3.823638 2.515895 3.062679 1.752350 0.000000 2.407404 1.009967 3.254121 2.576957 4.559430 5.429995 3.294048 5.173669 3.680234 2.042676 2.089412 5.379258 5.180402 4.020128 2.425716 4.537795 5.300721 5.781699 6.384149 6.085266 4.347479 0.000000 3.903995 5.453109 6.554975 7.442819 4.200705 3.516242 4.675551 2.177261 5.767252 4.443259 6.394310 1.093990 6.552919 8.648167 7.796689 3.893089 5.186040 4.313256 3.768624 2.471433 2.519216 5.646989 0.000000 4.201106 5.968875 6.774856 8.083135 3.539297 2.811745 4.545497 2.178023 5.707384 4.693142 6.859001 1.095698 6.233182 9.204314 8.596347 3.135691 4.286756 3.769730 2.574365 2.542095 3.077044 6.340074 1.767395 0.000000 2.499441 4.427296 5.655732 6.655609 2.937098 2.882103 3.484678 2.179702 4.776772 3.192469 5.488706 1.091422 5.679223 7.892435 7.011094 2.337032 3.904977 3.889144 3.197769 3.074149 2.499063 4.675193 1.762915 1.776099 0.000000 5.047064 4.767072 3.337891 5.657121 2.640898 3.034474 2.696301 4.326265 2.177629 4.127531 4.456766 5.476973 1.088454 5.937318 6.902246 3.667664 2.153315 2.474497 3.556867 4.817430 4.340118 5.760666 6.390242 5.787207 5.459568 0.000000 5.474064 4.627834 2.757184 4.948795 3.651430 3.665988 3.160747 4.501016 2.136331 4.388762 3.972146 5.888450 1.094773 5.023998 6.324259 4.722281 3.612768 2.822571 4.445191 4.795204 4.188792 5.617210 6.593305 6.408922 5.998467 1.769229 0.000000 5.611845 4.602193 2.565078 4.755600 3.936078 4.549102 3.306362 5.599051 2.133461 4.482583 3.836364 6.775395 1.092373 4.664314 6.108302 4.887416 3.576381 3.963369 5.242117 6.123375 5.304732 5.588308 7.593561 7.261341 6.633441 1.779367 1.758631 0.000000 6.678827 4.417925 3.709418 2.089256 7.436238 8.042200 5.950131 8.052724 5.072923 5.700411 3.283826 8.939098 5.831464 1.091772 2.680776 7.993467 7.825606 7.736983 9.110216 8.606343 7.075546 4.601758 9.201901 9.911717 8.591815 6.888728 5.818990 5.626907 0.000000 6.061220 3.911388 2.346779 2.088447 6.169435 6.755845 4.766040 7.016026 3.651488 4.915293 2.553164 8.065094 4.161308 1.086241 3.393806 6.876310 6.418717 6.331321 7.781201 7.552395 6.154733 4.470924 8.487976 8.943134 7.792234 5.235628 4.151718 3.890437 1.778844 0.000000 6.330050 4.137431 3.223230 2.124416 6.893385 7.774462 5.441361 8.074091 4.524697 5.309401 2.975322 8.912485 5.226787 1.097346 2.868337 7.417787 7.087473 7.522537 8.770696 8.766094 7.226066 4.449670 9.359093 9.792604 8.441044 6.211716 5.511585 4.800015 1.782763 1.772717 0.000000 4.725036 2.904840 4.006928 2.134323 6.549894 7.556747 5.137030 7.483261 4.991007 4.210091 2.830353 7.818338 6.303725 3.079034 1.098499 6.641396 7.052598 7.723945 8.534427 8.348404 6.607953 2.457672 8.091984 8.764060 7.108545 7.083409 6.757749 6.305943 3.440008 4.004062 3.094205 0.000000 4.438736 2.682825 4.052893 2.117445 6.420800 7.114298 5.029311 6.713755 4.985391 3.998121 2.780390 7.056821 6.358512 3.340227 1.094259 6.543122 7.139006 7.272863 8.146468 7.456223 5.722409 2.088321 7.127616 8.095864 6.490116 7.162573 6.580080 6.602765 3.430147 4.106086 3.890014 1.785663 0.000000 5.884926 3.828624 4.403880 2.077379 7.507874 8.274629 6.020908 8.066341 5.619205 5.240812 3.338252 8.584115 6.796451 2.529715 1.088893 7.765337 8.061287 8.269948 9.329089 8.773489 7.067467 3.492582 8.733018 9.603596 8.040490 7.726180 6.996046 6.775386 2.294506 3.545420 2.856389 1.770129 1.754293 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9585,-1.956,-.9913;-1.0333,-1.0928,-.3345;-1.39,1.1794,.0618;-3.1293,-.3315,.398;2.2705,.643,-.9503;3.1627,.8724,.2894;.8138,.4112,-.6227;3.2131,-.3026,1.2772;-.0759,1.3993,-.2606;.33,-.9496,-.6795;-1.8383,-.0516,.0361;3.8769,-1.5639,.7137;.3113,2.8515,-.1673;-4.0638,.7747,.5934;-3.6988,-1.6514,.1658;2.6324,-.2234,-1.5068;2.3698,1.5035,-1.6194;2.8119,1.7663,.8173;4.1811,1.0951,-.0537;3.7536,.0248,2.173;2.195,-.5415,1.6068;-1.3682,-2.0445,-.3796;3.9552,-2.3393,1.4814;4.8899,-1.3453,.358;3.299,-1.978,-.1145;1.2763,3.0675,-.6221;.3531,3.1508,.8849;-.4585,3.4629,-.6437;-4.8004,.4884,1.3467;-3.5172,1.6493,.9343;-4.5848,1.0297,-.3381;-3.7653,-1.9002,-.902;-3.1265,-2.4302,.679;-4.7055,-1.6723,.5803; 1.0480916 0.3602398 0.2979040 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= 444 RedAO= T EigKep= 3.56D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.24D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.343228908257 -670.343228908 1 6.673715954869e+02 -3.652274241947e+03 1.268299609439e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830721128 LenY= 2830509988 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 102 NMatS0= 102 NMatT0= 0 NMatD0= 102 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.34% of shell-pairs survive, threshold= 0.20 IRatSp=81. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.85D+02 8.59D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 3.96D+01 1.08D+00. 102 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 3.33D-01 8.24D-02. 102 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 1.27D-03 3.90D-03. 102 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 2.87D-06 1.24D-04. 82 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 3.57D-09 4.63D-06. 18 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 3.61D-12 1.59D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 3.49D-15 7.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 613 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 162.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 207.998 -1.690 165.972 -10.515 4.116 114.894 265.991 -12.215 256.440 -24.565 14.687 178.104 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT33805.100S Tue Oct 1 14:22:14 2024 -19.08302 -14.36970 -14.36430 -14.29778 -10.29795 -10.27260 -10.23168 -10.22265 -10.21226 -10.16950 -10.16580 -10.16084 -10.15691 -10.15143 -10.13605 -1.04914 -1.01268 -0.94256 -0.90546 -0.81370 -0.77706 -0.74959 -0.73235 -0.72346 -0.69095 -0.63653 -0.61920 -0.61599 -0.57573 -0.55614 -0.53533 -0.50774 -0.50186 -0.47640 -0.46167 -0.44681 -0.43984 -0.43923 -0.42966 -0.42331 -0.41909 -0.41574 -0.40545 -0.39452 -0.39229 -0.37536 -0.37051 -0.36849 -0.35441 -0.32021 -0.31900 -0.31298 -0.29959 -0.27960 -0.27212 -0.26130 -0.21412 -0.03089 -0.01469 0.00550 0.00785 0.01209 0.02145 0.02421 0.02878 0.03224 0.03491 0.04340 0.04971 0.05218 0.05620 0.06086 0.06625 0.07433 0.07765 0.08207 0.08414 0.08945 0.09282 0.09816 0.10218 0.11095 0.11522 0.11756 0.12343 0.12496 0.12605 0.13216 0.13831 0.14119 0.14577 0.15062 0.15569 0.15845 0.16284 0.16508 0.17218 0.17566 0.17884 0.18092 0.18577 0.18686 0.19209 0.19615 0.20199 0.20424 0.20939 0.21019 0.21759 0.22055 0.22510 0.22697 0.23066 0.23232 0.23438 0.23842 0.24401 0.24685 0.25452 0.25959 0.26050 0.26563 0.26817 0.26997 0.27538 0.27945 0.28420 0.28549 0.29370 0.29593 0.30208 0.30870 0.31107 0.32098 0.33009 0.33498 0.34088 0.34821 0.35528 0.35754 0.35920 0.36651 0.36992 0.37646 0.38663 0.39726 0.40449 0.41633 0.41832 0.42099 0.43419 0.44721 0.45564 0.46649 0.47498 0.48775 0.48832 0.49506 0.49788 0.50771 0.51096 0.52514 0.53277 0.53689 0.54120 0.57060 0.58171 0.58386 0.59650 0.60238 0.60731 0.61070 0.62138 0.62683 0.63530 0.64385 0.64728 0.65306 0.66045 0.67386 0.67741 0.68644 0.69043 0.69594 0.70031 0.70182 0.71123 0.71785 0.72190 0.72936 0.73261 0.74278 0.75107 0.75444 0.76656 0.77334 0.77652 0.77960 0.78852 0.79696 0.80970 0.83126 0.83995 0.84754 0.86338 0.87169 0.88306 0.90301 0.90531 0.92248 0.92506 0.93493 0.96422 0.96858 0.97675 0.99042 1.00393 1.03061 1.04114 1.04628 1.07595 1.08192 1.08926 1.09878 1.11198 1.12940 1.15697 1.15903 1.17185 1.17882 1.19793 1.21215 1.23017 1.25061 1.26373 1.28211 1.30566 1.30907 1.32889 1.33430 1.35264 1.36284 1.38165 1.41086 1.41669 1.44048 1.44533 1.46605 1.47192 1.48439 1.49324 1.50114 1.51403 1.52049 1.54122 1.54571 1.54918 1.55437 1.57046 1.57395 1.57875 1.58462 1.58597 1.59328 1.60686 1.61512 1.62398 1.63008 1.63339 1.65273 1.66277 1.66814 1.67815 1.69146 1.69385 1.69986 1.70717 1.71750 1.72476 1.74971 1.75227 1.76056 1.76508 1.76749 1.77767 1.79256 1.80322 1.80565 1.82479 1.82795 1.85981 1.86733 1.87437 1.88383 1.91282 1.92036 1.93707 1.94915 1.96738 2.00315 2.01356 2.02656 2.03634 2.05525 2.07971 2.09334 2.10592 2.11757 2.13026 2.13728 2.14878 2.17256 2.18622 2.20816 2.22161 2.23959 2.26243 2.27456 2.27812 2.30184 2.30780 2.32110 2.34946 2.36665 2.37438 2.38099 2.38655 2.40950 2.41748 2.42493 2.45800 2.47147 2.48830 2.49450 2.50063 2.51483 2.52313 2.53150 2.54749 2.55015 2.56109 2.57923 2.58069 2.58608 2.60419 2.61700 2.62268 2.62700 2.63559 2.63820 2.64641 2.66976 2.67224 2.67927 2.68768 2.70633 2.71080 2.72417 2.74200 2.75315 2.77155 2.79030 2.81721 2.81946 2.84132 2.84717 2.86811 2.88292 2.88778 2.89606 2.91685 2.92244 2.94196 2.94538 2.96133 2.96819 2.99085 2.99930 3.02065 3.04712 3.07844 3.10262 3.11987 3.16764 3.24457 3.26475 3.31483 3.36868 3.38352 3.41442 3.44017 3.48836 3.53753 3.55621 3.59444 3.68479 3.70351 3.74369 3.75909 3.76246 3.80271 3.81236 3.82112 3.82949 3.83334 3.83889 3.85535 3.87634 3.90114 3.90633 3.95251 3.97811 4.00027 4.03708 4.08467 4.23752 4.29819 4.35914 4.40873 4.47519 4.71499 4.85578 4.86704 5.11311 5.18748 5.26310 5.35851 5.83559 23.70146 23.85881 23.87157 23.89601 23.90821 23.94239 23.95006 23.96686 23.97619 24.01220 24.13003 35.52642 35.65679 35.73801 50.07760 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 O N N N 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 H -0.362901 -0.328609 -0.186818 -0.082012 -0.625153 -0.344371 0.571484 -0.161474 -0.084776 0.131570 0.135558 -0.566215 -0.497887 -0.242074 -0.311470 0.162980 0.138375 0.125761 0.128107 0.127488 0.135521 0.285016 0.128546 0.123461 0.174360 0.145111 0.172281 0.152814 0.140442 0.187048 0.151902 0.168687 0.148100 0.159147 -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 O N N N C C C C C C C C C C C -0.362901 -0.043593 -0.186818 -0.082012 -0.323798 -0.090503 0.571484 0.101536 -0.084776 0.131570 0.135558 -0.139848 -0.027681 0.237319 0.164463 0.00000 -1.90915295e+00 3.12749822e-01 4.17453432e-01 2.07997552e+02 -1.69041523e+00 1.65972266e+02 -1.05152857e+01 4.11572383e+00 1.14893940e+02 -3.7225 -0.0004 0.0004 0.0005 2.5122 3.6194 33.9605 47.6015 62.8760 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.9581 47.6002 62.8755 86.0497 96.8039 105.2735 138.9197 141.4305 147.2837 165.6429 189.6997 211.2540 236.3596 248.7856 321.1135 334.3873 359.5997 375.1414 413.1901 430.2008 469.5645 538.8043 553.5869 561.3750 601.2158 623.4415 649.0313 713.5406 737.1289 771.2463 789.6488 814.2666 893.5389 908.5956 936.7934 970.5406 996.3006 1026.2132 1052.8731 1068.3648 1082.0711 1085.2586 1121.8972 1122.9643 1140.1128 1146.8238 1162.9275 1203.2656 1235.7983 1244.5622 1263.2255 1286.3569 1325.1664 1357.8632 1374.2177 1384.8643 1386.3231 1396.5866 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C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 190.13719999999995 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimethirimol CONF1 gas 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 16 14 14 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 692 459 57 57 1046.2920475497 34 34 34 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 -0.0322394377 0.000000 2.267982 0.000000 4.056500 2.333935 0.000000 4.612956 2.347216 2.328341 0.000000 2.911634 3.782446 3.835468 5.650216 0.000000 3.807629 4.675195 4.568695 6.407074 1.544510 0.000000 2.400056 2.399309 2.432144 4.140215 1.510936 2.561616 0.000000 3.600347 4.610142 4.986146 6.403087 2.597059 1.535938 3.142546 0.000000 3.586312 2.670668 1.370806 3.571089 2.559866 3.326938 1.378029 4.009801 0.000000 1.226766 1.413511 2.835628 3.675567 2.524944 3.504663 1.445400 3.543899 2.420267 0.000000 3.536159 1.367291 1.310376 1.369666 4.282215 5.091951 2.771606 5.207646 2.301998 2.453583 0.000000 3.402522 5.042813 5.974116 7.120719 3.196844 2.573994 3.881878 1.532623 5.035231 3.859815 5.950543 0.000000 4.920302 4.170482 2.396339 4.721054 3.054293 3.500867 2.532759 4.522780 1.505803 3.835518 3.617988 5.743246 0.000000 5.932295 3.678707 2.756108 1.461227 6.521042 7.233624 5.040100 7.387942 4.125951 4.888719 2.438535 8.278773 4.902407 0.000000 4.808630 2.769056 3.654491 1.456156 6.491746 7.312021 5.023947 7.129418 4.755458 4.175960 2.457199 7.595972 6.038862 2.490350 0.000000 2.463603 3.945508 4.539552 6.069318 1.091460 2.169795 2.119314 2.845006 3.394203 2.552021 4.732532 2.876805 4.078768 7.088473 6.702332 0.000000 3.788619 4.469014 4.131240 6.138131 1.094448 2.161070 2.146511 3.516152 2.799723 3.325931 4.781918 4.137971 2.857127 6.842473 7.068832 1.750292 0.000000 4.534447 4.928129 4.309400 6.314630 2.163170 1.095835 2.811088 2.157081 3.104158 3.971961 5.053649 3.497852 2.898315 6.950509 7.382062 3.064678 2.490358 0.000000 4.535712 5.661702 5.572853 7.461930 2.158398 1.097397 3.482788 2.159159 4.272793 4.404897 6.128251 2.784156 4.251233 8.276467 8.347699 2.499642 2.428748 1.756032 0.000000 4.663531 5.518236 5.678614 7.117043 3.512382 2.148375 4.075220 1.096263 4.740926 4.561477 5.986781 2.160717 5.031571 8.010630 7.897933 3.854763 4.299205 2.399470 2.507213 0.000000 3.206148 3.807095 4.266150 5.463788 2.819110 2.161276 2.790255 1.096442 3.522806 2.978497 4.355916 2.161417 4.267048 6.475471 6.168052 3.160156 3.823638 2.515895 3.062679 1.752350 0.000000 2.407404 1.009967 3.254121 2.576957 4.559430 5.429995 3.294048 5.173669 3.680234 2.042676 2.089412 5.379258 5.180402 4.020128 2.425716 4.537795 5.300721 5.781699 6.384149 6.085266 4.347479 0.000000 3.903995 5.453109 6.554975 7.442819 4.200705 3.516242 4.675551 2.177261 5.767252 4.443259 6.394310 1.093990 6.552919 8.648167 7.796689 3.893089 5.186040 4.313256 3.768624 2.471433 2.519216 5.646989 0.000000 4.201106 5.968875 6.774856 8.083135 3.539297 2.811745 4.545497 2.178023 5.707384 4.693142 6.859001 1.095698 6.233182 9.204314 8.596347 3.135691 4.286756 3.769730 2.574365 2.542095 3.077044 6.340074 1.767395 0.000000 2.499441 4.427296 5.655732 6.655609 2.937098 2.882103 3.484678 2.179702 4.776772 3.192469 5.488706 1.091422 5.679223 7.892435 7.011094 2.337032 3.904977 3.889144 3.197769 3.074149 2.499063 4.675193 1.762915 1.776099 0.000000 5.047064 4.767072 3.337891 5.657121 2.640898 3.034474 2.696301 4.326265 2.177629 4.127531 4.456766 5.476973 1.088454 5.937318 6.902246 3.667664 2.153315 2.474497 3.556867 4.817430 4.340118 5.760666 6.390242 5.787207 5.459568 0.000000 5.474064 4.627834 2.757184 4.948795 3.651430 3.665988 3.160747 4.501016 2.136331 4.388762 3.972146 5.888450 1.094773 5.023998 6.324259 4.722281 3.612768 2.822571 4.445191 4.795204 4.188792 5.617210 6.593305 6.408922 5.998467 1.769229 0.000000 5.611845 4.602193 2.565078 4.755600 3.936078 4.549102 3.306362 5.599051 2.133461 4.482583 3.836364 6.775395 1.092373 4.664314 6.108302 4.887416 3.576381 3.963369 5.242117 6.123375 5.304732 5.588308 7.593561 7.261341 6.633441 1.779367 1.758631 0.000000 6.678827 4.417925 3.709418 2.089256 7.436238 8.042200 5.950131 8.052724 5.072923 5.700411 3.283826 8.939098 5.831464 1.091772 2.680776 7.993467 7.825606 7.736983 9.110216 8.606343 7.075546 4.601758 9.201901 9.911717 8.591815 6.888728 5.818990 5.626907 0.000000 6.061220 3.911388 2.346779 2.088447 6.169435 6.755845 4.766040 7.016026 3.651488 4.915293 2.553164 8.065094 4.161308 1.086241 3.393806 6.876310 6.418717 6.331321 7.781201 7.552395 6.154733 4.470924 8.487976 8.943134 7.792234 5.235628 4.151718 3.890437 1.778844 0.000000 6.330050 4.137431 3.223230 2.124416 6.893385 7.774462 5.441361 8.074091 4.524697 5.309401 2.975322 8.912485 5.226787 1.097346 2.868337 7.417787 7.087473 7.522537 8.770696 8.766094 7.226066 4.449670 9.359093 9.792604 8.441044 6.211716 5.511585 4.800015 1.782763 1.772717 0.000000 4.725036 2.904840 4.006928 2.134323 6.549894 7.556747 5.137030 7.483261 4.991007 4.210091 2.830353 7.818338 6.303725 3.079034 1.098499 6.641396 7.052598 7.723945 8.534427 8.348404 6.607953 2.457672 8.091984 8.764060 7.108545 7.083409 6.757749 6.305943 3.440008 4.004062 3.094205 0.000000 4.438736 2.682825 4.052893 2.117445 6.420800 7.114298 5.029311 6.713755 4.985391 3.998121 2.780390 7.056821 6.358512 3.340227 1.094259 6.543122 7.139006 7.272863 8.146468 7.456223 5.722409 2.088321 7.127616 8.095864 6.490116 7.162573 6.580080 6.602765 3.430147 4.106086 3.890014 1.785663 0.000000 5.884926 3.828624 4.403880 2.077379 7.507874 8.274629 6.020908 8.066341 5.619205 5.240812 3.338252 8.584115 6.796451 2.529715 1.088893 7.765337 8.061287 8.269948 9.329089 8.773489 7.067467 3.492582 8.733018 9.603596 8.040490 7.726180 6.996046 6.775386 2.294506 3.545420 2.856389 1.770129 1.754293 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9585,-1.956,-.9913;-1.0333,-1.0928,-.3345;-1.39,1.1794,.0618;-3.1293,-.3315,.398;2.2705,.643,-.9503;3.1627,.8724,.2894;.8138,.4112,-.6227;3.2131,-.3026,1.2772;-.0759,1.3993,-.2606;.33,-.9496,-.6795;-1.8383,-.0516,.0361;3.8769,-1.5639,.7137;.3113,2.8515,-.1673;-4.0638,.7747,.5934;-3.6988,-1.6514,.1658;2.6324,-.2234,-1.5068;2.3698,1.5035,-1.6194;2.8119,1.7663,.8173;4.1811,1.0951,-.0537;3.7536,.0248,2.173;2.195,-.5415,1.6068;-1.3682,-2.0445,-.3796;3.9552,-2.3393,1.4814;4.8899,-1.3453,.358;3.299,-1.978,-.1145;1.2763,3.0675,-.6221;.3531,3.1508,.8849;-.4585,3.4629,-.6437;-4.8004,.4884,1.3467;-3.5172,1.6493,.9343;-4.5848,1.0297,-.3381;-3.7653,-1.9002,-.902;-3.1265,-2.4302,.679;-4.7055,-1.6723,.5803; 1.0480916 0.3602398 0.2979040 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= 444 RedAO= T EigKep= 3.56D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.24D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.343228908270 -670.343228908280 -0.000000000010 -670.343228908 2 6.673715950250e+02 -3.652274241925e+03 1.268299609880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830721128 LenY= 2830509988 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. PT693.500S Tue Oct 1 14:23:12 2024 -19.08302 -14.36970 -14.36430 -14.29778 -10.29795 -10.27260 -10.23168 -10.22265 -10.21226 -10.16950 -10.16580 -10.16084 -10.15691 -10.15143 -10.13605 -1.04914 -1.01268 -0.94256 -0.90546 -0.81370 -0.77706 -0.74959 -0.73235 -0.72346 -0.69095 -0.63653 -0.61920 -0.61599 -0.57573 -0.55614 -0.53533 -0.50774 -0.50186 -0.47640 -0.46167 -0.44681 -0.43984 -0.43923 -0.42966 -0.42331 -0.41909 -0.41574 -0.40545 -0.39452 -0.39229 -0.37536 -0.37051 -0.36849 -0.35441 -0.32021 -0.31900 -0.31298 -0.29959 -0.27960 -0.27212 -0.26130 -0.21412 -0.03089 -0.01469 0.00550 0.00785 0.01209 0.02145 0.02421 0.02878 0.03224 0.03491 0.04340 0.04971 0.05218 0.05620 0.06086 0.06625 0.07433 0.07765 0.08207 0.08414 0.08945 0.09282 0.09816 0.10218 0.11095 0.11522 0.11756 0.12343 0.12496 0.12605 0.13216 0.13831 0.14119 0.14577 0.15062 0.15569 0.15845 0.16284 0.16508 0.17218 0.17566 0.17884 0.18092 0.18577 0.18686 0.19209 0.19615 0.20199 0.20424 0.20939 0.21019 0.21759 0.22055 0.22510 0.22697 0.23066 0.23232 0.23438 0.23842 0.24401 0.24685 0.25452 0.25959 0.26050 0.26563 0.26817 0.26997 0.27538 0.27945 0.28420 0.28549 0.29370 0.29593 0.30208 0.30870 0.31107 0.32098 0.33009 0.33498 0.34088 0.34821 0.35528 0.35754 0.35920 0.36651 0.36992 0.37646 0.38663 0.39726 0.40449 0.41633 0.41832 0.42099 0.43419 0.44721 0.45564 0.46649 0.47498 0.48775 0.48832 0.49506 0.49788 0.50771 0.51096 0.52514 0.53277 0.53689 0.54120 0.57060 0.58171 0.58386 0.59650 0.60238 0.60731 0.61070 0.62138 0.62683 0.63530 0.64385 0.64728 0.65306 0.66045 0.67386 0.67741 0.68644 0.69043 0.69594 0.70031 0.70182 0.71123 0.71785 0.72190 0.72936 0.73261 0.74278 0.75107 0.75444 0.76656 0.77334 0.77652 0.77960 0.78852 0.79696 0.80970 0.83126 0.83995 0.84754 0.86338 0.87169 0.88306 0.90301 0.90531 0.92248 0.92506 0.93493 0.96422 0.96858 0.97675 0.99042 1.00393 1.03061 1.04114 1.04628 1.07595 1.08192 1.08926 1.09878 1.11198 1.12940 1.15697 1.15903 1.17185 1.17882 1.19793 1.21215 1.23017 1.25061 1.26373 1.28211 1.30566 1.30907 1.32889 1.33430 1.35264 1.36284 1.38165 1.41086 1.41669 1.44048 1.44533 1.46605 1.47192 1.48439 1.49324 1.50114 1.51403 1.52049 1.54122 1.54571 1.54918 1.55437 1.57046 1.57395 1.57875 1.58462 1.58597 1.59328 1.60686 1.61512 1.62398 1.63008 1.63339 1.65273 1.66277 1.66814 1.67815 1.69146 1.69385 1.69986 1.70717 1.71750 1.72476 1.74971 1.75227 1.76056 1.76508 1.76749 1.77767 1.79256 1.80322 1.80565 1.82479 1.82795 1.85981 1.86733 1.87437 1.88383 1.91282 1.92036 1.93707 1.94915 1.96738 2.00315 2.01356 2.02656 2.03634 2.05525 2.07971 2.09334 2.10592 2.11757 2.13026 2.13728 2.14878 2.17256 2.18622 2.20816 2.22161 2.23959 2.26243 2.27456 2.27812 2.30184 2.30780 2.32110 2.34946 2.36665 2.37438 2.38099 2.38655 2.40950 2.41748 2.42493 2.45800 2.47147 2.48830 2.49450 2.50063 2.51483 2.52313 2.53150 2.54749 2.55015 2.56109 2.57923 2.58069 2.58608 2.60419 2.61700 2.62268 2.62700 2.63559 2.63820 2.64641 2.66976 2.67224 2.67927 2.68768 2.70633 2.71080 2.72417 2.74200 2.75315 2.77155 2.79030 2.81721 2.81946 2.84132 2.84717 2.86811 2.88292 2.88778 2.89606 2.91685 2.92244 2.94196 2.94538 2.96133 2.96819 2.99085 2.99930 3.02065 3.04712 3.07844 3.10262 3.11987 3.16764 3.24457 3.26475 3.31483 3.36868 3.38352 3.41442 3.44017 3.48836 3.53753 3.55621 3.59444 3.68479 3.70351 3.74369 3.75909 3.76246 3.80271 3.81236 3.82112 3.82949 3.83334 3.83889 3.85535 3.87634 3.90114 3.90633 3.95251 3.97811 4.00027 4.03708 4.08467 4.23752 4.29819 4.35914 4.40873 4.47519 4.71499 4.85578 4.86704 5.11311 5.18748 5.26310 5.35851 5.83559 23.70146 23.85881 23.87157 23.89601 23.90821 23.94239 23.95006 23.96686 23.97619 24.01220 24.13003 35.52642 35.65679 35.73801 50.07760 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 O N N N 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 H -0.362900 -0.328609 -0.186819 -0.082012 -0.625153 -0.344371 0.571485 -0.161474 -0.084777 0.131570 0.135558 -0.566215 -0.497887 -0.242074 -0.311470 0.162980 0.138375 0.125761 0.128107 0.127488 0.135521 0.285016 0.128546 0.123461 0.174360 0.145111 0.172282 0.152814 0.140442 0.187048 0.151902 0.168687 0.148100 0.159147 -0.00000 -4.8526 0.7949 1.0611 5.0304 -79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552 10.6453 -4.9099 -5.7354 11.9440 -0.0539 -3.4552 -89.4441 3.6305 -0.2000 -24.6467 -12.7163 4.6664 -7.3041 1.5664 7.2372 -4.9961 -3570.2601 -1214.7155 -390.0623 72.5790 -63.3666 56.4336 -15.6876 -4.4009 4.0817 -827.4086 -699.7874 -269.6312 -2.2419 3.9133 6.2265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2024-10-01T00:00:00.000 0 Wavefunction dimethirimol CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3432289 RMSD=8.229e-09 Dipole=1.9031788,-0.3760767,0.3916815 Quadrupole=8.261387,-4.3220304,-3.9393566,8.6259598,0.6223113,2.5517091 PG=C01 [X(C11H19N3O1)] 0 -0.9340804256 2.0175271234 -0.8021072153 0 1.0411936881 1.0754103824 -0.2067479866 0 1.3534358433 -1.2239524532 0.0436316309 0 3.1227852523 0.2281060798 0.4703614414 0 -2.2970870185 -0.5525491347 -0.922658843 0 -3.1919580653 -0.8425867567 0.3023287426 0 -0.8356754247 -0.3706481635 -0.5848477815 0 -3.2176641633 0.2681027312 1.3629004823 0 0.0347993141 -1.3970264695 -0.2885615149 0 -0.3251389448 0.9812864742 -0.5564458777 0 1.8259838542 -0.0028240318 0.0949128677 0 -3.8571715197 1.5753826825 0.8822932315 0 -0.3808597323 -2.8443225294 -0.2866121361 0 4.0355522952 -0.9063812492 0.5927526835 0 3.7179861244 1.5486418392 0.3209879505 0 -2.6425848353 0.354387465 -1.4220411238 0 -2.4143612508 -1.3666160536 -1.6447102068 0 -2.8581561597 -1.7749409788 0.7715266613 0 -4.2149820439 -1.0230093972 -0.0514376705 0 -3.763335518 -0.1048945211 2.2374912982 0 -2.1945661599 0.4654725439 1.7042222489 0 1.3947799575 2.0213484177 -0.1921994984 0 -3.9191052949 2.3018751967 1.6978829319 0 -4.8748542499 1.3997396073 0.516197971 0 -3.2724416797 2.0298444524 0.0805714451 0 -1.350592843 -3.0120672412 -0.7515972356 0 -0.4271467964 -3.2089481547 0.7446168426 0 0.3759704312 -3.4392642287 -0.8028781511 0 4.7786914954 -0.6830288298 1.3607532898 0 3.472236131 -1.7899569956 0.8789140275 0 4.5500265018 -1.1119649501 -0.3544641283 0 3.7878778518 1.8634112614 -0.7291238292 0 3.1618945327 2.3043808354 0.8840360337 0 4.7254921887 1.5233708945 0.7332740785 Gaussian 16 1-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9341,2.0175,-.8021;1.0412,1.0754,-.2067;1.3534,-1.224,.0436;3.1228,.2281,.4704;-2.2971,-.5525,-.9227;-3.192,-.8426,.3023;-.8357,-.3706,-.5848;-3.2177,.2681,1.3629;.0348,-1.397,-.2886;-.3251,.9813,-.5564;1.826,-.0028,.0949;-3.8572,1.5754,.8823;-.3809,-2.8443,-.2866;4.0356,-.9064,.5928;3.718,1.5486,.321;-2.6426,.3544,-1.422;-2.4144,-1.3666,-1.6447;-2.8582,-1.7749,.7715;-4.215,-1.023,-.0514;-3.7633,-.1049,2.2375;-2.1946,.4655,1.7042;1.3948,2.0213,-.1922;-3.9191,2.3019,1.6979;-4.8749,1.3997,.5162;-3.2724,2.0298,.0806;-1.3506,-3.0121,-.7516;-.4271,-3.2089,.7446;.376,-3.4393,-.8029;4.7787,-.683,1.3608;3.4722,-1.79,.8789;4.55,-1.112,-.3545;3.7879,1.8634,-.7291;3.1619,2.3044,.884;4.7255,1.5234,.7333; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimo #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 dimethirimol CONF1 gas 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 16 14 14 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 692 459 57 57 1046.2920475497 34 34 34 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 -0.0322394377 0.000000 2.267982 0.000000 4.056500 2.333935 0.000000 4.612956 2.347216 2.328341 0.000000 2.911634 3.782446 3.835468 5.650216 0.000000 3.807629 4.675195 4.568695 6.407074 1.544510 0.000000 2.400056 2.399309 2.432144 4.140215 1.510936 2.561616 0.000000 3.600347 4.610142 4.986146 6.403087 2.597059 1.535938 3.142546 0.000000 3.586312 2.670668 1.370806 3.571089 2.559866 3.326938 1.378029 4.009801 0.000000 1.226766 1.413511 2.835628 3.675567 2.524944 3.504663 1.445400 3.543899 2.420267 0.000000 3.536159 1.367291 1.310376 1.369666 4.282215 5.091951 2.771606 5.207646 2.301998 2.453583 0.000000 3.402522 5.042813 5.974116 7.120719 3.196844 2.573994 3.881878 1.532623 5.035231 3.859815 5.950543 0.000000 4.920302 4.170482 2.396339 4.721054 3.054293 3.500867 2.532759 4.522780 1.505803 3.835518 3.617988 5.743246 0.000000 5.932295 3.678707 2.756108 1.461227 6.521042 7.233624 5.040100 7.387942 4.125951 4.888719 2.438535 8.278773 4.902407 0.000000 4.808630 2.769056 3.654491 1.456156 6.491746 7.312021 5.023947 7.129418 4.755458 4.175960 2.457199 7.595972 6.038862 2.490350 0.000000 2.463603 3.945508 4.539552 6.069318 1.091460 2.169795 2.119314 2.845006 3.394203 2.552021 4.732532 2.876805 4.078768 7.088473 6.702332 0.000000 3.788619 4.469014 4.131240 6.138131 1.094448 2.161070 2.146511 3.516152 2.799723 3.325931 4.781918 4.137971 2.857127 6.842473 7.068832 1.750292 0.000000 4.534447 4.928129 4.309400 6.314630 2.163170 1.095835 2.811088 2.157081 3.104158 3.971961 5.053649 3.497852 2.898315 6.950509 7.382062 3.064678 2.490358 0.000000 4.535712 5.661702 5.572853 7.461930 2.158398 1.097397 3.482788 2.159159 4.272793 4.404897 6.128251 2.784156 4.251233 8.276467 8.347699 2.499642 2.428748 1.756032 0.000000 4.663531 5.518236 5.678614 7.117043 3.512382 2.148375 4.075220 1.096263 4.740926 4.561477 5.986781 2.160717 5.031571 8.010630 7.897933 3.854763 4.299205 2.399470 2.507213 0.000000 3.206148 3.807095 4.266150 5.463788 2.819110 2.161276 2.790255 1.096442 3.522806 2.978497 4.355916 2.161417 4.267048 6.475471 6.168052 3.160156 3.823638 2.515895 3.062679 1.752350 0.000000 2.407404 1.009967 3.254121 2.576957 4.559430 5.429995 3.294048 5.173669 3.680234 2.042676 2.089412 5.379258 5.180402 4.020128 2.425716 4.537795 5.300721 5.781699 6.384149 6.085266 4.347479 0.000000 3.903995 5.453109 6.554975 7.442819 4.200705 3.516242 4.675551 2.177261 5.767252 4.443259 6.394310 1.093990 6.552919 8.648167 7.796689 3.893089 5.186040 4.313256 3.768624 2.471433 2.519216 5.646989 0.000000 4.201106 5.968875 6.774856 8.083135 3.539297 2.811745 4.545497 2.178023 5.707384 4.693142 6.859001 1.095698 6.233182 9.204314 8.596347 3.135691 4.286756 3.769730 2.574365 2.542095 3.077044 6.340074 1.767395 0.000000 2.499441 4.427296 5.655732 6.655609 2.937098 2.882103 3.484678 2.179702 4.776772 3.192469 5.488706 1.091422 5.679223 7.892435 7.011094 2.337032 3.904977 3.889144 3.197769 3.074149 2.499063 4.675193 1.762915 1.776099 0.000000 5.047064 4.767072 3.337891 5.657121 2.640898 3.034474 2.696301 4.326265 2.177629 4.127531 4.456766 5.476973 1.088454 5.937318 6.902246 3.667664 2.153315 2.474497 3.556867 4.817430 4.340118 5.760666 6.390242 5.787207 5.459568 0.000000 5.474064 4.627834 2.757184 4.948795 3.651430 3.665988 3.160747 4.501016 2.136331 4.388762 3.972146 5.888450 1.094773 5.023998 6.324259 4.722281 3.612768 2.822571 4.445191 4.795204 4.188792 5.617210 6.593305 6.408922 5.998467 1.769229 0.000000 5.611845 4.602193 2.565078 4.755600 3.936078 4.549102 3.306362 5.599051 2.133461 4.482583 3.836364 6.775395 1.092373 4.664314 6.108302 4.887416 3.576381 3.963369 5.242117 6.123375 5.304732 5.588308 7.593561 7.261341 6.633441 1.779367 1.758631 0.000000 6.678827 4.417925 3.709418 2.089256 7.436238 8.042200 5.950131 8.052724 5.072923 5.700411 3.283826 8.939098 5.831464 1.091772 2.680776 7.993467 7.825606 7.736983 9.110216 8.606343 7.075546 4.601758 9.201901 9.911717 8.591815 6.888728 5.818990 5.626907 0.000000 6.061220 3.911388 2.346779 2.088447 6.169435 6.755845 4.766040 7.016026 3.651488 4.915293 2.553164 8.065094 4.161308 1.086241 3.393806 6.876310 6.418717 6.331321 7.781201 7.552395 6.154733 4.470924 8.487976 8.943134 7.792234 5.235628 4.151718 3.890437 1.778844 0.000000 6.330050 4.137431 3.223230 2.124416 6.893385 7.774462 5.441361 8.074091 4.524697 5.309401 2.975322 8.912485 5.226787 1.097346 2.868337 7.417787 7.087473 7.522537 8.770696 8.766094 7.226066 4.449670 9.359093 9.792604 8.441044 6.211716 5.511585 4.800015 1.782763 1.772717 0.000000 4.725036 2.904840 4.006928 2.134323 6.549894 7.556747 5.137030 7.483261 4.991007 4.210091 2.830353 7.818338 6.303725 3.079034 1.098499 6.641396 7.052598 7.723945 8.534427 8.348404 6.607953 2.457672 8.091984 8.764060 7.108545 7.083409 6.757749 6.305943 3.440008 4.004062 3.094205 0.000000 4.438736 2.682825 4.052893 2.117445 6.420800 7.114298 5.029311 6.713755 4.985391 3.998121 2.780390 7.056821 6.358512 3.340227 1.094259 6.543122 7.139006 7.272863 8.146468 7.456223 5.722409 2.088321 7.127616 8.095864 6.490116 7.162573 6.580080 6.602765 3.430147 4.106086 3.890014 1.785663 0.000000 5.884926 3.828624 4.403880 2.077379 7.507874 8.274629 6.020908 8.066341 5.619205 5.240812 3.338252 8.584115 6.796451 2.529715 1.088893 7.765337 8.061287 8.269948 9.329089 8.773489 7.067467 3.492582 8.733018 9.603596 8.040490 7.726180 6.996046 6.775386 2.294506 3.545420 2.856389 1.770129 1.754293 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9585,-1.956,-.9913;-1.0333,-1.0928,-.3345;-1.39,1.1794,.0618;-3.1293,-.3315,.398;2.2705,.643,-.9503;3.1627,.8724,.2894;.8138,.4112,-.6227;3.2131,-.3026,1.2772;-.0759,1.3993,-.2606;.33,-.9496,-.6795;-1.8383,-.0516,.0361;3.8769,-1.5639,.7137;.3113,2.8515,-.1673;-4.0638,.7747,.5934;-3.6988,-1.6514,.1658;2.6324,-.2234,-1.5068;2.3698,1.5035,-1.6194;2.8119,1.7663,.8173;4.1811,1.0951,-.0537;3.7536,.0248,2.173;2.195,-.5415,1.6068;-1.3682,-2.0445,-.3796;3.9552,-2.3393,1.4814;4.8899,-1.3453,.358;3.299,-1.978,-.1145;1.2763,3.0675,-.6221;.3531,3.1508,.8849;-.4585,3.4629,-.6437;-4.8004,.4884,1.3467;-3.5172,1.6493,.9343;-4.5848,1.0297,-.3381;-3.7653,-1.9002,-.902;-3.1265,-2.4302,.679;-4.7055,-1.6723,.5803; 1.0480916 0.3602398 0.2979040 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= 444 RedAO= T EigKep= 3.56D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.24D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.343228908269 -670.343228908288 -0.000000000019 -670.343228908 2 6.673715950250e+02 -3.652274241925e+03 1.268299609880e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830721128 LenY= 2830509988 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 4.4811 276.68 0.2626 0.000 57 58 0.69188 -670.178552218 2 Singlet-A 4.7572 260.63 0.0107 0.000 57 59 0.69404 3 Singlet-A 5.0364 246.18 0.0006 0.000 56 58 0.67178 56 60 -0.17663 4 Singlet-A 5.3665 231.03 0.0081 0.000 54 58 -0.10358 55 58 -0.10749 57 60 0.33363 57 61 0.58973 5 Singlet-A 5.4016 229.53 0.0026 0.000 54 58 0.51765 55 58 0.41716 57 61 0.20624 6 Singlet-A 5.4488 227.54 0.0742 0.000 54 58 0.18268 57 60 0.53673 57 61 -0.29479 57 62 0.26842 7 Singlet-A 5.5596 223.01 0.0621 0.000 54 58 -0.10756 57 60 -0.23248 57 62 0.63339 8 Singlet-A 5.7517 215.56 0.0048 0.000 57 63 0.69618 9 Singlet-A 5.8714 211.17 0.0004 0.000 54 58 -0.13062 55 58 0.15877 57 64 0.60602 57 65 0.24647 10 Singlet-A 5.9708 207.65 0.0273 0.000 54 58 -0.22933 55 58 0.29107 56 58 -0.10079 56 59 0.31393 56 60 -0.16006 56 62 0.11607 57 64 -0.27664 57 65 0.24813 57 66 0.19379 57 67 -0.12114 PT15533.300S Tue Oct 1 14:45:52 2024 -19.08302 -14.36970 -14.36430 -14.29778 -10.29795 -10.27260 -10.23168 -10.22265 -10.21226 -10.16950 -10.16580 -10.16084 -10.15691 -10.15143 -10.13605 -1.04914 -1.01268 -0.94256 -0.90546 -0.81370 -0.77706 -0.74959 -0.73235 -0.72346 -0.69095 -0.63653 -0.61920 -0.61599 -0.57573 -0.55614 -0.53533 -0.50774 -0.50186 -0.47640 -0.46167 -0.44681 -0.43984 -0.43923 -0.42966 -0.42331 -0.41909 -0.41574 -0.40545 -0.39452 -0.39229 -0.37536 -0.37051 -0.36849 -0.35441 -0.32021 -0.31900 -0.31298 -0.29959 -0.27960 -0.27212 -0.26130 -0.21412 -0.03089 -0.01469 0.00550 0.00785 0.01209 0.02145 0.02421 0.02878 0.03224 0.03491 0.04340 0.04971 0.05218 0.05620 0.06086 0.06625 0.07433 0.07765 0.08207 0.08414 0.08945 0.09282 0.09816 0.10218 0.11095 0.11522 0.11756 0.12343 0.12496 0.12605 0.13216 0.13831 0.14119 0.14577 0.15062 0.15569 0.15845 0.16284 0.16508 0.17218 0.17566 0.17884 0.18092 0.18577 0.18686 0.19209 0.19615 0.20199 0.20424 0.20939 0.21019 0.21759 0.22055 0.22510 0.22697 0.23066 0.23232 0.23438 0.23842 0.24401 0.24685 0.25452 0.25959 0.26050 0.26563 0.26817 0.26997 0.27538 0.27945 0.28420 0.28549 0.29370 0.29593 0.30208 0.30870 0.31107 0.32098 0.33009 0.33498 0.34088 0.34821 0.35528 0.35754 0.35920 0.36651 0.36992 0.37646 0.38663 0.39726 0.40449 0.41633 0.41832 0.42099 0.43419 0.44721 0.45564 0.46649 0.47498 0.48775 0.48832 0.49506 0.49788 0.50771 0.51096 0.52514 0.53277 0.53689 0.54120 0.57060 0.58171 0.58386 0.59650 0.60238 0.60731 0.61070 0.62138 0.62683 0.63530 0.64385 0.64728 0.65306 0.66045 0.67386 0.67741 0.68644 0.69043 0.69594 0.70031 0.70182 0.71123 0.71785 0.72190 0.72936 0.73261 0.74278 0.75107 0.75444 0.76656 0.77334 0.77652 0.77960 0.78852 0.79696 0.80970 0.83126 0.83995 0.84754 0.86338 0.87169 0.88306 0.90301 0.90531 0.92248 0.92506 0.93493 0.96422 0.96858 0.97675 0.99042 1.00393 1.03061 1.04114 1.04628 1.07595 1.08192 1.08926 1.09878 1.11198 1.12940 1.15697 1.15903 1.17185 1.17882 1.19793 1.21215 1.23017 1.25061 1.26373 1.28211 1.30566 1.30907 1.32889 1.33430 1.35264 1.36284 1.38165 1.41086 1.41669 1.44048 1.44533 1.46605 1.47192 1.48439 1.49324 1.50114 1.51403 1.52049 1.54122 1.54571 1.54918 1.55437 1.57046 1.57395 1.57875 1.58462 1.58597 1.59328 1.60686 1.61512 1.62398 1.63008 1.63339 1.65273 1.66277 1.66814 1.67815 1.69146 1.69385 1.69986 1.70717 1.71750 1.72476 1.74971 1.75227 1.76056 1.76508 1.76749 1.77767 1.79256 1.80322 1.80565 1.82479 1.82795 1.85981 1.86733 1.87437 1.88383 1.91282 1.92036 1.93707 1.94915 1.96738 2.00315 2.01356 2.02656 2.03634 2.05525 2.07971 2.09334 2.10592 2.11757 2.13026 2.13728 2.14878 2.17256 2.18622 2.20816 2.22161 2.23959 2.26243 2.27456 2.27812 2.30184 2.30780 2.32110 2.34946 2.36665 2.37438 2.38099 2.38655 2.40950 2.41748 2.42493 2.45800 2.47147 2.48830 2.49450 2.50063 2.51483 2.52313 2.53150 2.54749 2.55015 2.56109 2.57923 2.58069 2.58608 2.60419 2.61700 2.62268 2.62700 2.63559 2.63820 2.64641 2.66976 2.67224 2.67927 2.68768 2.70633 2.71080 2.72417 2.74200 2.75315 2.77155 2.79030 2.81721 2.81946 2.84132 2.84717 2.86811 2.88292 2.88778 2.89606 2.91685 2.92244 2.94196 2.94538 2.96133 2.96819 2.99085 2.99930 3.02065 3.04712 3.07844 3.10262 3.11987 3.16764 3.24457 3.26475 3.31483 3.36868 3.38352 3.41442 3.44017 3.48836 3.53753 3.55621 3.59444 3.68479 3.70351 3.74369 3.75909 3.76246 3.80271 3.81236 3.82112 3.82949 3.83334 3.83889 3.85535 3.87634 3.90114 3.90633 3.95251 3.97811 4.00027 4.03708 4.08467 4.23752 4.29819 4.35914 4.40873 4.47519 4.71499 4.85578 4.86704 5.11311 5.18748 5.26310 5.35851 5.83559 23.70146 23.85881 23.87157 23.89601 23.90821 23.94239 23.95006 23.96686 23.97619 24.01220 24.13003 35.52642 35.65679 35.73801 50.07760 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 O N N N 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 H -0.362900 -0.328609 -0.186819 -0.082012 -0.625153 -0.344371 0.571485 -0.161474 -0.084777 0.131570 0.135558 -0.566215 -0.497887 -0.242074 -0.311470 0.162980 0.138375 0.125761 0.128107 0.127488 0.135521 0.285016 0.128546 0.123461 0.174360 0.145111 0.172282 0.152814 0.140442 0.187048 0.151902 0.168687 0.148100 0.159147 -0.00000 -4.8526 0.7949 1.0611 5.0304 -79.4162 -94.9714 -95.7969 11.9440 -0.0539 -3.4552 10.6453 -4.9099 -5.7354 11.9440 -0.0539 -3.4552 -89.4441 3.6305 -0.2000 -24.6467 -12.7163 4.6664 -7.3041 1.5664 7.2372 -4.9961 -3570.2601 -1214.7155 -390.0623 72.5790 -63.3666 56.4336 -15.6876 -4.4009 4.0817 -827.4086 -699.7874 -269.6312 -2.2419 3.9133 6.2265 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2024-10-01T00:00:00.000 0 Electronic spectrum dimethirimol CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3432289 RMSD=8.229e-09 PG=C01 [X(C11H19N3O1)] 0 -0.9340804256 2.0175271234 -0.8021072153 0 1.0411936881 1.0754103824 -0.2067479866 0 1.3534358433 -1.2239524532 0.0436316309 0 3.1227852523 0.2281060798 0.4703614414 0 -2.2970870185 -0.5525491347 -0.922658843 0 -3.1919580653 -0.8425867567 0.3023287426 0 -0.8356754247 -0.3706481635 -0.5848477815 0 -3.2176641633 0.2681027312 1.3629004823 0 0.0347993141 -1.3970264695 -0.2885615149 0 -0.3251389448 0.9812864742 -0.5564458777 0 1.8259838542 -0.0028240318 0.0949128677 0 -3.8571715197 1.5753826825 0.8822932315 0 -0.3808597323 -2.8443225294 -0.2866121361 0 4.0355522952 -0.9063812492 0.5927526835 0 3.7179861244 1.5486418392 0.3209879505 0 -2.6425848353 0.354387465 -1.4220411238 0 -2.4143612508 -1.3666160536 -1.6447102068 0 -2.8581561597 -1.7749409788 0.7715266613 0 -4.2149820439 -1.0230093972 -0.0514376705 0 -3.763335518 -0.1048945211 2.2374912982 0 -2.1945661599 0.4654725439 1.7042222489 0 1.3947799575 2.0213484177 -0.1921994984 0 -3.9191052949 2.3018751967 1.6978829319 0 -4.8748542499 1.3997396073 0.516197971 0 -3.2724416797 2.0298444524 0.0805714451 0 -1.350592843 -3.0120672412 -0.7515972356 0 -0.4271467964 -3.2089481547 0.7446168426 0 0.3759704312 -3.4392642287 -0.8028781511 0 4.7786914954 -0.6830288298 1.3607532898 0 3.472236131 -1.7899569956 0.8789140275 0 4.5500265018 -1.1119649501 -0.3544641283 0 3.7878778518 1.8634112614 -0.7291238292 0 3.1618945327 2.3043808354 0.8840360337 0 4.7254921887 1.5233708945 0.7332740785 Gaussian 16 1-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9341,2.0175,-.8021;1.0412,1.0754,-.2067;1.3534,-1.224,.0436;3.1228,.2281,.4704;-2.2971,-.5525,-.9227;-3.192,-.8426,.3023;-.8357,-.3706,-.5848;-3.2177,.2681,1.3629;.0348,-1.397,-.2886;-.3251,.9813,-.5564;1.826,-.0028,.0949;-3.8572,1.5754,.8823;-.3809,-2.8443,-.2866;4.0356,-.9064,.5928;3.718,1.5486,.321;-2.6426,.3544,-1.422;-2.4144,-1.3666,-1.6447;-2.8582,-1.7749,.7715;-4.215,-1.023,-.0514;-3.7633,-.1049,2.2375;-2.1946,.4655,1.7042;1.3948,2.0213,-.1922;-3.9191,2.3019,1.6979;-4.8749,1.3997,.5162;-3.2724,2.0298,.0806;-1.3506,-3.0121,-.7516;-.4271,-3.2089,.7446;.376,-3.4393,-.8029;4.7787,-.683,1.3608;3.4722,-1.79,.8789;4.55,-1.112,-.3545;3.7879,1.8634,-.7291;3.1619,2.3044,.884;4.7255,1.5234,.7333; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/A/dimethirimo #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimethirimol CONF1 gas 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 16 14 14 14 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 1 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 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 1 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 846 A 756 A 756 1079 846 57 57 1046.2920475497 34 34 34 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 -0.0322394377 0.000000 2.267982 0.000000 4.056500 2.333935 0.000000 4.612956 2.347216 2.328341 0.000000 2.911634 3.782446 3.835468 5.650216 0.000000 3.807629 4.675195 4.568695 6.407074 1.544510 0.000000 2.400056 2.399309 2.432144 4.140215 1.510936 2.561616 0.000000 3.600347 4.610142 4.986146 6.403087 2.597059 1.535938 3.142546 0.000000 3.586312 2.670668 1.370806 3.571089 2.559866 3.326938 1.378029 4.009801 0.000000 1.226766 1.413511 2.835628 3.675567 2.524944 3.504663 1.445400 3.543899 2.420267 0.000000 3.536159 1.367291 1.310376 1.369666 4.282215 5.091951 2.771606 5.207646 2.301998 2.453583 0.000000 3.402522 5.042813 5.974116 7.120719 3.196844 2.573994 3.881878 1.532623 5.035231 3.859815 5.950543 0.000000 4.920302 4.170482 2.396339 4.721054 3.054293 3.500867 2.532759 4.522780 1.505803 3.835518 3.617988 5.743246 0.000000 5.932295 3.678707 2.756108 1.461227 6.521042 7.233624 5.040100 7.387942 4.125951 4.888719 2.438535 8.278773 4.902407 0.000000 4.808630 2.769056 3.654491 1.456156 6.491746 7.312021 5.023947 7.129418 4.755458 4.175960 2.457199 7.595972 6.038862 2.490350 0.000000 2.463603 3.945508 4.539552 6.069318 1.091460 2.169795 2.119314 2.845006 3.394203 2.552021 4.732532 2.876805 4.078768 7.088473 6.702332 0.000000 3.788619 4.469014 4.131240 6.138131 1.094448 2.161070 2.146511 3.516152 2.799723 3.325931 4.781918 4.137971 2.857127 6.842473 7.068832 1.750292 0.000000 4.534447 4.928129 4.309400 6.314630 2.163170 1.095835 2.811088 2.157081 3.104158 3.971961 5.053649 3.497852 2.898315 6.950509 7.382062 3.064678 2.490358 0.000000 4.535712 5.661702 5.572853 7.461930 2.158398 1.097397 3.482788 2.159159 4.272793 4.404897 6.128251 2.784156 4.251233 8.276467 8.347699 2.499642 2.428748 1.756032 0.000000 4.663531 5.518236 5.678614 7.117043 3.512382 2.148375 4.075220 1.096263 4.740926 4.561477 5.986781 2.160717 5.031571 8.010630 7.897933 3.854763 4.299205 2.399470 2.507213 0.000000 3.206148 3.807095 4.266150 5.463788 2.819110 2.161276 2.790255 1.096442 3.522806 2.978497 4.355916 2.161417 4.267048 6.475471 6.168052 3.160156 3.823638 2.515895 3.062679 1.752350 0.000000 2.407404 1.009967 3.254121 2.576957 4.559430 5.429995 3.294048 5.173669 3.680234 2.042676 2.089412 5.379258 5.180402 4.020128 2.425716 4.537795 5.300721 5.781699 6.384149 6.085266 4.347479 0.000000 3.903995 5.453109 6.554975 7.442819 4.200705 3.516242 4.675551 2.177261 5.767252 4.443259 6.394310 1.093990 6.552919 8.648167 7.796689 3.893089 5.186040 4.313256 3.768624 2.471433 2.519216 5.646989 0.000000 4.201106 5.968875 6.774856 8.083135 3.539297 2.811745 4.545497 2.178023 5.707384 4.693142 6.859001 1.095698 6.233182 9.204314 8.596347 3.135691 4.286756 3.769730 2.574365 2.542095 3.077044 6.340074 1.767395 0.000000 2.499441 4.427296 5.655732 6.655609 2.937098 2.882103 3.484678 2.179702 4.776772 3.192469 5.488706 1.091422 5.679223 7.892435 7.011094 2.337032 3.904977 3.889144 3.197769 3.074149 2.499063 4.675193 1.762915 1.776099 0.000000 5.047064 4.767072 3.337891 5.657121 2.640898 3.034474 2.696301 4.326265 2.177629 4.127531 4.456766 5.476973 1.088454 5.937318 6.902246 3.667664 2.153315 2.474497 3.556867 4.817430 4.340118 5.760666 6.390242 5.787207 5.459568 0.000000 5.474064 4.627834 2.757184 4.948795 3.651430 3.665988 3.160747 4.501016 2.136331 4.388762 3.972146 5.888450 1.094773 5.023998 6.324259 4.722281 3.612768 2.822571 4.445191 4.795204 4.188792 5.617210 6.593305 6.408922 5.998467 1.769229 0.000000 5.611845 4.602193 2.565078 4.755600 3.936078 4.549102 3.306362 5.599051 2.133461 4.482583 3.836364 6.775395 1.092373 4.664314 6.108302 4.887416 3.576381 3.963369 5.242117 6.123375 5.304732 5.588308 7.593561 7.261341 6.633441 1.779367 1.758631 0.000000 6.678827 4.417925 3.709418 2.089256 7.436238 8.042200 5.950131 8.052724 5.072923 5.700411 3.283826 8.939098 5.831464 1.091772 2.680776 7.993467 7.825606 7.736983 9.110216 8.606343 7.075546 4.601758 9.201901 9.911717 8.591815 6.888728 5.818990 5.626907 0.000000 6.061220 3.911388 2.346779 2.088447 6.169435 6.755845 4.766040 7.016026 3.651488 4.915293 2.553164 8.065094 4.161308 1.086241 3.393806 6.876310 6.418717 6.331321 7.781201 7.552395 6.154733 4.470924 8.487976 8.943134 7.792234 5.235628 4.151718 3.890437 1.778844 0.000000 6.330050 4.137431 3.223230 2.124416 6.893385 7.774462 5.441361 8.074091 4.524697 5.309401 2.975322 8.912485 5.226787 1.097346 2.868337 7.417787 7.087473 7.522537 8.770696 8.766094 7.226066 4.449670 9.359093 9.792604 8.441044 6.211716 5.511585 4.800015 1.782763 1.772717 0.000000 4.725036 2.904840 4.006928 2.134323 6.549894 7.556747 5.137030 7.483261 4.991007 4.210091 2.830353 7.818338 6.303725 3.079034 1.098499 6.641396 7.052598 7.723945 8.534427 8.348404 6.607953 2.457672 8.091984 8.764060 7.108545 7.083409 6.757749 6.305943 3.440008 4.004062 3.094205 0.000000 4.438736 2.682825 4.052893 2.117445 6.420800 7.114298 5.029311 6.713755 4.985391 3.998121 2.780390 7.056821 6.358512 3.340227 1.094259 6.543122 7.139006 7.272863 8.146468 7.456223 5.722409 2.088321 7.127616 8.095864 6.490116 7.162573 6.580080 6.602765 3.430147 4.106086 3.890014 1.785663 0.000000 5.884926 3.828624 4.403880 2.077379 7.507874 8.274629 6.020908 8.066341 5.619205 5.240812 3.338252 8.584115 6.796451 2.529715 1.088893 7.765337 8.061287 8.269948 9.329089 8.773489 7.067467 3.492582 8.733018 9.603596 8.040490 7.726180 6.996046 6.775386 2.294506 3.545420 2.856389 1.770129 1.754293 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9585,-1.956,-.9913;-1.0333,-1.0928,-.3345;-1.39,1.1794,.0618;-3.1293,-.3315,.398;2.2705,.643,-.9503;3.1627,.8724,.2894;.8138,.4112,-.6227;3.2131,-.3026,1.2772;-.0759,1.3993,-.2606;.33,-.9496,-.6795;-1.8383,-.0516,.0361;3.8769,-1.5639,.7137;.3113,2.8515,-.1673;-4.0638,.7747,.5934;-3.6988,-1.6514,.1658;2.6324,-.2234,-1.5068;2.3698,1.5035,-1.6194;2.8119,1.7663,.8173;4.1811,1.0951,-.0537;3.7536,.0248,2.173;2.195,-.5415,1.6068;-1.3682,-2.0445,-.3796;3.9552,-2.3393,1.4814;4.8899,-1.3453,.358;3.299,-1.978,-.1145;1.2763,3.0675,-.6221;.3531,3.1508,.8849;-.4585,3.4629,-.6437;-4.8004,.4884,1.3467;-3.5172,1.6493,.9343;-4.5848,1.0297,-.3381;-3.7653,-1.9002,-.902;-3.1265,-2.4302,.679;-4.7055,-1.6723,.5803; 1.0480916 0.3602398 0.2979040 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= 756 RedAO= T EigKep= 2.33D-06 NBF= 756 NBsUse= 755 1.00D-06 EigRej= 4.49D-07 NBFU= 755 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= 839 839 839 839 839 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.348207046994 -670.388342770184 -0.040135723190 -670.388291616132 0.000051154052 -670.388497516548 -0.000205900417 -670.388528282753 -0.000030766205 -670.388531756766 -0.000003474013 -670.388531953481 -0.000000196715 -670.388532012951 -0.000000059470 -670.388532015980 -0.000000003029 -670.388532016366 -0.000000000386 -670.388532016319 0.000000000047 -670.388532016 11 6.672054572057e+02 -3.652346994776e+03 1.268493197442e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829702168 LenY= 2828985606 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. PT13657.500S Tue Oct 1 15:04:37 2024 -19.08179 -14.36758 -14.36340 -14.29623 -10.29521 -10.26951 -10.22945 -10.22098 -10.21066 -10.16774 -10.16438 -10.15935 -10.15582 -10.15052 -10.13507 -1.04542 -1.00933 -0.93995 -0.90251 -0.81192 -0.77581 -0.74808 -0.73110 -0.72170 -0.68965 -0.63532 -0.61701 -0.61381 -0.57401 -0.55503 -0.53350 -0.50582 -0.50121 -0.47493 -0.46100 -0.44585 -0.43916 -0.43817 -0.42914 -0.42200 -0.41840 -0.41493 -0.40464 -0.39346 -0.39160 -0.37478 -0.36990 -0.36781 -0.35364 -0.32002 -0.31869 -0.31264 -0.29911 -0.27905 -0.27182 -0.26040 -0.21372 -0.03055 -0.01557 0.00481 0.00693 0.01158 0.02027 0.02281 0.02757 0.03091 0.03371 0.04231 0.04849 0.05081 0.05429 0.05838 0.06415 0.07243 0.07537 0.07990 0.08215 0.08649 0.09042 0.09605 0.10016 0.10822 0.11248 0.11526 0.12061 0.12202 0.12403 0.12879 0.13552 0.13804 0.14234 0.14633 0.15136 0.15510 0.15867 0.16214 0.16774 0.17071 0.17274 0.17720 0.17972 0.18138 0.18671 0.19185 0.19474 0.19771 0.20212 0.20393 0.21140 0.21440 0.21814 0.21974 0.22250 0.22417 0.22773 0.23047 0.23634 0.23737 0.24792 0.25052 0.25170 0.25455 0.25762 0.26044 0.26683 0.27004 0.27292 0.27498 0.27950 0.28480 0.28713 0.29496 0.29705 0.30256 0.30630 0.31638 0.32065 0.32723 0.32932 0.33232 0.33489 0.34252 0.34662 0.34860 0.35247 0.35676 0.36304 0.36404 0.36453 0.37462 0.37917 0.38239 0.38696 0.39033 0.39442 0.40470 0.40883 0.41244 0.41639 0.42249 0.43067 0.43156 0.44069 0.45814 0.45910 0.46583 0.47018 0.47492 0.47831 0.47913 0.48789 0.49857 0.50376 0.51407 0.51726 0.52145 0.52800 0.53585 0.54237 0.54327 0.55106 0.55332 0.55873 0.56511 0.57115 0.57493 0.58655 0.58975 0.59058 0.60000 0.60550 0.61306 0.61571 0.61897 0.62875 0.63279 0.63778 0.64690 0.65010 0.65121 0.65283 0.65690 0.65953 0.66826 0.67024 0.67653 0.67818 0.68307 0.68867 0.68974 0.69768 0.69811 0.70124 0.71059 0.71453 0.72080 0.72784 0.73052 0.73582 0.74081 0.74537 0.75365 0.75959 0.76321 0.76775 0.77608 0.77916 0.79129 0.80033 0.80312 0.80551 0.81514 0.81794 0.82647 0.83242 0.84259 0.85431 0.86245 0.86767 0.87834 0.88213 0.88596 0.89558 0.89768 0.90751 0.91469 0.91641 0.92741 0.93220 0.93986 0.94652 0.95484 0.96992 0.97817 0.98176 0.99156 1.00067 1.00576 1.02225 1.02528 1.03646 1.04455 1.04780 1.05695 1.06772 1.07177 1.07854 1.08084 1.09494 1.10048 1.10674 1.11080 1.11320 1.12748 1.13208 1.14414 1.14983 1.15129 1.15907 1.16276 1.16694 1.17471 1.17977 1.18330 1.19092 1.19769 1.20079 1.20662 1.22292 1.22752 1.23188 1.23446 1.24002 1.24943 1.25303 1.26383 1.26585 1.27129 1.27698 1.28567 1.29346 1.29554 1.30217 1.31167 1.31523 1.32495 1.33067 1.33334 1.34424 1.34737 1.34963 1.35918 1.36385 1.36768 1.38171 1.38832 1.39157 1.40499 1.41420 1.41466 1.42421 1.42855 1.43817 1.44006 1.45000 1.45277 1.46530 1.46756 1.47590 1.48213 1.49045 1.49967 1.50506 1.51062 1.51993 1.52315 1.52917 1.53639 1.54446 1.55891 1.56187 1.56988 1.57638 1.58831 1.60451 1.60853 1.61769 1.62269 1.63739 1.64960 1.66522 1.66884 1.67822 1.69105 1.70512 1.70806 1.72210 1.73705 1.74984 1.76640 1.77858 1.78606 1.79352 1.80379 1.83539 1.84376 1.85553 1.85978 1.86352 1.89343 1.90725 1.91809 1.93062 1.93787 1.94910 1.95418 1.96587 1.97909 1.98181 1.99434 2.00822 2.01199 2.02456 2.02631 2.04816 2.05300 2.06650 2.06902 2.07511 2.09036 2.10047 2.11054 2.12055 2.12490 2.14470 2.15426 2.15812 2.17780 2.18680 2.18923 2.20511 2.22935 2.23368 2.25672 2.30090 2.31748 2.33109 2.33636 2.34947 2.36640 2.37260 2.39802 2.41497 2.42924 2.43987 2.44642 2.45293 2.46842 2.48440 2.50270 2.53900 2.57442 2.58640 2.59846 2.61735 2.63260 2.69917 2.71539 2.73686 2.74135 2.75543 2.76326 2.78213 2.78731 2.80968 2.81218 2.81959 2.83438 2.84132 2.84486 2.85303 2.87069 2.87789 2.89019 2.90110 2.90945 2.91607 2.92119 2.92864 2.92940 2.94414 2.95148 2.96335 2.96944 2.97974 2.98592 2.99161 2.99526 3.01116 3.02013 3.03407 3.03540 3.06049 3.06383 3.07992 3.08723 3.09588 3.10861 3.11959 3.12786 3.14335 3.15585 3.17584 3.18116 3.19236 3.20332 3.22039 3.22775 3.22926 3.24798 3.25980 3.26440 3.26770 3.27125 3.28235 3.28633 3.29635 3.31032 3.31190 3.32692 3.33356 3.33842 3.34233 3.36056 3.36662 3.39238 3.40975 3.41897 3.42654 3.43496 3.44475 3.45615 3.46088 3.47532 3.49347 3.50279 3.51148 3.51881 3.53878 3.55243 3.56870 3.58911 3.59335 3.61466 3.62180 3.64151 3.65250 3.66133 3.67020 3.68449 3.68717 3.71554 3.72714 3.73179 3.74858 3.77004 3.77634 3.79084 3.83034 3.84588 3.85763 3.86617 3.87841 3.88027 3.89614 3.91430 3.92331 3.94255 3.94753 3.96268 3.98024 4.01522 4.02384 4.02995 4.04467 4.06426 4.06727 4.07930 4.09839 4.11230 4.12118 4.13514 4.14888 4.17564 4.17617 4.19870 4.20660 4.22171 4.23604 4.24858 4.27849 4.28190 4.29706 4.30538 4.30782 4.31609 4.32892 4.33346 4.33882 4.34799 4.35824 4.36169 4.36634 4.37241 4.38529 4.39555 4.40330 4.40798 4.42490 4.43047 4.44509 4.45201 4.46431 4.48103 4.48467 4.49420 4.50610 4.52119 4.52480 4.54991 4.55392 4.55753 4.57664 4.58888 4.58983 4.60124 4.60627 4.61852 4.63303 4.63895 4.64933 4.66907 4.68029 4.70472 4.71254 4.71801 4.72909 4.74445 4.75982 4.77934 4.79978 4.81571 4.83845 4.85744 4.87381 4.88050 4.89289 4.90574 4.93177 5.01869 5.04079 5.08562 5.09660 5.12132 5.14600 5.16288 5.20475 5.21211 5.28646 5.33994 5.36053 5.39861 5.43222 5.45420 5.51372 5.55289 5.58874 5.58972 5.61552 5.65288 5.68359 5.72892 5.75510 5.76569 5.78299 5.79326 5.80204 5.81129 5.81697 5.83090 5.84867 5.86369 5.87757 5.89572 5.90218 5.93596 6.00411 6.04059 6.20448 6.33785 6.40149 6.49760 6.70735 6.85318 7.04054 7.16564 7.19669 7.22279 7.23868 7.24996 7.27027 7.28341 7.30169 7.30828 7.33243 7.33827 7.35585 7.37558 7.39940 7.40663 7.41997 7.45266 7.46437 7.49988 7.51854 7.54614 7.59998 7.60786 7.62673 7.69828 7.71805 7.73263 7.76668 7.77960 7.80620 7.82931 7.87186 7.91550 7.94365 7.99087 7.99621 8.01197 8.04297 8.06232 8.07719 8.08678 8.09623 8.12268 8.16942 8.25420 8.27660 8.27769 8.31435 8.42438 8.46477 8.48851 8.51395 8.60485 8.66571 8.86110 10.34335 10.42285 10.53149 10.54459 10.56832 10.65348 10.76154 10.78578 10.86988 11.00457 11.18333 11.28597 11.42625 11.52088 11.70491 14.46287 14.48497 14.71095 14.87197 15.12663 24.30227 24.34686 24.35655 24.39142 24.43522 24.51162 24.53199 24.64214 25.18789 25.23816 25.55102 36.09635 36.16046 36.38213 50.50051 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 O N N N 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 H -0.838926 -0.923656 -1.099027 -0.652311 -0.577465 -0.342628 0.413724 -0.192055 0.574260 0.742978 1.397479 -0.567456 -0.447121 -0.194767 -0.233088 0.160527 0.140998 0.135626 0.133859 0.117532 0.160082 0.235801 0.127866 0.139099 0.201179 0.153736 0.160896 0.145229 0.139960 0.187991 0.135641 0.160824 0.156673 0.146544 -0.00000 -4.8050 0.8001 1.0531 4.9837 -79.5676 -94.8845 -95.4366 11.7109 -0.0770 -3.4251 10.3953 -4.9216 -5.4737 11.7109 -0.0770 -3.4251 -88.0036 3.2414 -0.4312 -24.1373 -12.5984 4.4426 -7.5229 1.4675 7.0182 -4.7390 -3577.4256 -1214.9507 -388.7434 71.7192 -61.8441 55.1858 -15.2222 -4.8792 4.1981 -828.2379 -698.7971 -269.2037 -2.2023 3.6821 6.3317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ04 APULGAR 2024-10-01T00:00:00.000 0 Single Point dimethirimol CONF1 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.388532 RMSD=5.056e-09 Dipole=1.8844164,-0.3775408,0.3884843 Quadrupole=8.0688021,-4.3202976,-3.7485045,8.4554576,0.6288156,2.5169666 PG=C01 [X(C11H19N3O1)] 0 -0.9340804256 2.0175271234 -0.8021072153 0 1.0411936881 1.0754103824 -0.2067479866 0 1.3534358433 -1.2239524532 0.0436316309 0 3.1227852523 0.2281060798 0.4703614414 0 -2.2970870185 -0.5525491347 -0.922658843 0 -3.1919580653 -0.8425867567 0.3023287426 0 -0.8356754247 -0.3706481635 -0.5848477815 0 -3.2176641633 0.2681027312 1.3629004823 0 0.0347993141 -1.3970264695 -0.2885615149 0 -0.3251389448 0.9812864742 -0.5564458777 0 1.8259838542 -0.0028240318 0.0949128677 0 -3.8571715197 1.5753826825 0.8822932315 0 -0.3808597323 -2.8443225294 -0.2866121361 0 4.0355522952 -0.9063812492 0.5927526835 0 3.7179861244 1.5486418392 0.3209879505 0 -2.6425848353 0.354387465 -1.4220411238 0 -2.4143612508 -1.3666160536 -1.6447102068 0 -2.8581561597 -1.7749409788 0.7715266613 0 -4.2149820439 -1.0230093972 -0.0514376705 0 -3.763335518 -0.1048945211 2.2374912982 0 -2.1945661599 0.4654725439 1.7042222489 0 1.3947799575 2.0213484177 -0.1921994984 0 -3.9191052949 2.3018751967 1.6978829319 0 -4.8748542499 1.3997396073 0.516197971 0 -3.2724416797 2.0298444524 0.0805714451 0 -1.350592843 -3.0120672412 -0.7515972356 0 -0.4271467964 -3.2089481547 0.7446168426 0 0.3759704312 -3.4392642287 -0.8028781511 0 4.7786914954 -0.6830288298 1.3607532898 0 3.472236131 -1.7899569956 0.8789140275 0 4.5500265018 -1.1119649501 -0.3544641283 0 3.7878778518 1.8634112614 -0.7291238292 0 3.1618945327 2.3043808354 0.8840360337 0 4.7254921887 1.5233708945 0.7332740785