Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 3Agua-solo CONF2 gas EM64L-G16RevC.01 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 9 9 15 15 102 (5D, 7F) 6-311+G(d,p) 21 21 C1[X(H6O3)] C1[X(H6O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 47.9982 0 1 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0158;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4359922/Gau-5393.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4359922/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CONF2/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 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 3Agua-solo CONF2 gas 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 5 7 7 2 3 9 4 5 6 7 8 9 0.9729 0.9581 1.9537 1.9091 0.973 0.9588 1.9172 0.9583 0.9718 estimate D2E/DX2|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 2 2 3 1 2 2 5 4 5 5 8 1 1 1 1 2 4 4 4 5 7 7 7 9 3 9 9 4 5 6 6 7 8 9 9 7 105.2753 86.8176 117.8353 153.3858 87.6435 112.4753 105.0941 152.6214 115.3305 88.1438 105.5039 150.8744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 9 2 3 1 1 2 6 4 4 5 8 1 1 1 1 2 2 4 4 5 5 7 7 2 2 9 9 4 4 5 5 7 7 9 9 4 4 7 7 5 6 7 7 8 9 1 1 -110.7239 7.2841 -8.5973 97.0093 -4.1918 -109.5602 -5.7837 106.8713 111.1656 4.8724 5.1425 -110.658 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 105 A 102 A 156 105 84.3647838060 9 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=141 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= 102 RedAO= T EigKep= 9.49D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Berny optimization. local minimum Step number 21 out of a maximum of 43 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00151 0.00426 0.00984 0.01352 0.02498 0.04835 0.05494 0.06352 0.07789 0.08211 0.11222 0.17026 0.20656 0.20976 0.48881 0.50448 0.50643 0.55571 0.55868 0.55943 -4.12801595e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1.84589 1.81576 3.59545 3.55616 1.84564 1.81664 3.55437 1.81595 1.84438 1.86167 1.58660 2.30874 2.61009 1.58141 2.18666 1.85595 2.60987 2.25358 1.60187 1.86184 2.57035 -2.36485 -0.00869 0.14160 2.12615 -0.01635 -1.94702 -0.00851 2.21220 2.04601 0.06880 -0.14460 -2.44730 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00005 0.00007 -0.00002 -0.00000 0.00023 -0.00000 -0.00001 0.00006 0.00021 0.00060 -0.00014 0.00011 0.00021 0.00004 -0.00014 0.00058 0.00020 0.00007 -0.00032 -0.00178 -0.00102 0.00145 0.00200 0.00056 0.00037 0.00057 0.00084 0.00020 -0.00028 -0.00098 -0.00171 -0.00000 -0.00000 0.00006 0.00004 0.00000 -0.00000 -0.00010 -0.00000 -0.00000 0.00004 0.00002 0.00007 0.00000 0.00005 0.00001 0.00003 -0.00008 0.00005 0.00018 0.00004 -0.00015 -0.00024 -0.00014 -0.00020 -0.00010 0.00017 0.00009 0.00005 0.00008 0.00007 -0.00017 0.00027 0.00012 -0.00001 -0.00000 0.00012 0.00011 -0.00001 -0.00000 0.00013 -0.00000 -0.00001 0.00010 0.00024 0.00067 -0.00014 0.00015 0.00022 0.00007 -0.00022 0.00063 0.00037 0.00011 -0.00047 -0.00202 -0.00116 0.00125 0.00190 0.00072 0.00046 0.00061 0.00092 0.00027 -0.00046 -0.00071 -0.00159 1.84588 1.81576 3.59557 3.55627 1.84563 1.81664 3.55450 1.81594 1.84438 1.86177 1.58684 2.30941 2.60995 1.58156 2.18688 1.85602 2.60965 2.25422 1.60224 1.86195 2.56988 -2.36688 -0.00985 0.14285 2.12805 -0.01562 -1.94656 -0.00790 2.21312 2.04629 0.06834 -0.14531 -2.44889 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001321 0.000481 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.044971e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 5 7 7 2 3 9 4 5 6 7 8 9 0.9768 0.9609 1.9026 1.8818 0.9767 0.9613 1.8809 0.961 0.976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 2 2 5 4 5 5 8 1 1 1 1 2 4 4 4 5 7 7 7 9 3 9 9 4 5 6 6 7 8 9 9 7 106.6658 90.9056 132.281 149.5473 90.6081 125.2865 106.3383 149.5346 129.1209 91.7803 106.6753 147.27 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 9 2 3 1 1 2 6 4 4 5 1 1 1 1 2 2 4 4 5 5 7 2 2 9 9 4 4 5 5 7 7 9 4 4 7 7 5 6 7 7 8 9 1 -135.496 -0.4977 8.1131 121.8195 -0.9365 -111.5558 -0.4878 126.7497 117.228 3.9419 -8.2851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0051328830 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.5333,.564,.0213;-1.1484,-.3294,.0157;-1.931,.6621,.8875;.3124,-1.5585,.0053;.9058,-.7905,-.0636;.3995,-2.0173,-.8321;1.2459,1.0854,-.2656;1.602,1.5232,.5089;.2859,1.2313,-.228; 0.000000 0.972867 0.000000 0.958109 1.534791 0.000000 2.812885 1.909131 3.277585 0.000000 2.791335 2.106826 3.326050 0.972978 0.000000 3.335758 2.442045 3.945547 0.958794 1.533568 0.000000 2.842224 2.795253 3.406113 2.816924 1.917170 3.265585 0.000000 3.314852 3.352646 3.656156 3.378416 2.483115 3.972334 0.958274 0.000000 1.953713 2.133643 2.546181 2.799693 2.121122 3.306238 0.971753 1.536367 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2615,-1.0338,-.1015;1.2136,-.0634,-.0508;1.6816,-1.3088,.7145;.2794,1.593,.1175;-.5482,1.0817,.1012;.2775,2.0972,-.698;-1.5389,-.5482,-.0926;-1.949,-.8765,.7088;-.6912,-1.0182,-.1621; 6.8563959 6.6871313 3.4766008 -19.13548 -19.13355 -19.13177 -1.03632 -1.02064 -1.01823 -0.56075 -0.53956 -0.53727 -0.41777 -0.41223 -0.38817 -0.33979 -0.32655 -0.32233 0.00678 0.04797 0.05040 0.11126 0.12604 0.12808 0.13905 0.16065 0.16356 0.18340 0.21065 0.21680 0.22040 0.22336 0.23533 0.28239 0.34512 0.35758 0.47471 0.49021 0.49683 0.54682 0.54982 0.59138 0.86792 0.91428 0.96856 0.97322 0.97810 0.98307 1.01914 1.05182 1.05320 1.19705 1.21429 1.22786 1.24016 1.29104 1.31270 1.36028 1.43937 1.44428 1.54248 1.56474 1.59552 1.67821 1.73920 1.77292 1.99961 2.00418 2.01961 2.16479 2.23755 2.25266 2.44178 2.48467 2.50861 2.55115 2.67370 2.68152 3.08836 3.08952 3.09769 3.13571 3.14276 3.21654 3.28643 3.30427 3.33900 3.66190 3.68842 3.71231 3.86707 3.88717 3.90434 4.94185 5.00156 5.00675 5.27503 5.39268 5.39918 5.59671 5.64401 5.65024 49.85382 49.85800 49.87894 1-A. -0.0844 -0.1741 1.3402 1.3541 -20.2616 -19.4355 -18.8888 0.3428 -1.0406 -7.1597 -0.7330 0.0932 0.6399 0.3428 -1.0406 -7.1597 1.7093 1.1090 1.2580 -2.0674 -2.2096 12.1320 -0.0662 -0.2367 -3.6642 -2.5280 -180.8989 -172.6870 -22.7865 1.2406 -6.0486 0.5725 -25.9358 -0.9064 -7.0502 -57.4069 -30.6588 -29.8968 -14.3471 0.2677 0.1428 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; 0.000000 0.976802 0.000000 0.960857 1.554262 0.000000 2.768514 1.881839 3.357470 0.000000 2.776360 2.129371 3.490133 0.976673 0.000000 3.449574 2.560376 4.103278 0.961325 1.551218 0.000000 2.774324 2.777523 3.540770 2.767384 1.880890 3.322707 0.000000 3.390689 3.497667 4.010664 3.495908 2.596545 4.119994 0.960957 0.000000 1.902630 2.152416 2.646336 2.795040 2.145786 3.461734 0.976006 1.553796 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2934,-.9375,-.0887;1.2288,.0346,-.0188;1.9758,-1.2135,.5289;.1701,1.5853,.1063;-.6431,1.0461,.0637;.0856,2.2566,-.5767;-1.4649,-.6397,-.079;-2.033,-1.0925,.5501;-.6024,-1.0959,-.0562; 6.9931302 6.9035579 3.5347043 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 -3.32137265e-02 -6.84968263e-02 5.27261025e-01 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 0.002712570 0.002949973 -0.002751727 0.000569900 -0.004102878 0.000816144 -0.002979783 0.000540501 0.002895473 -0.003537672 0.001359805 0.001404207 0.003181662 0.002241143 -0.000725568 0.000961581 -0.003223878 -0.002398415 0.000996296 -0.004310471 -0.001536039 0.002137852 0.002695725 0.002197711 -0.004042405 0.001850079 0.000098213 0.004310471 0.002483004 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -229.407955967019 -229.407959880501 -0.000003913483 -229.407959912502 -0.000000032001 -229.407959915834 -0.000000003332 -229.407959918037 -0.000000002203 -229.407959918068 -0.000000000031 -229.407959918073 -0.000000000004 -229.407959918 7 2.286877395449e+02 -7.123746755704e+02 1.694594437571e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 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. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT590.400S Tue Nov 8 08:08:32 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.619617 0.346451 0.263619 -0.602143 0.345286 0.259411 -0.621703 0.265047 0.363650 -0.00000 -19.13038 -19.12888 -19.12800 -1.02955 -1.01307 -1.01153 -0.56270 -0.53359 -0.53206 -0.41364 -0.40893 -0.37779 -0.33211 -0.32404 -0.31804 0.01276 0.05006 0.05105 0.12138 0.12572 0.12691 0.14138 0.16580 0.16832 0.18341 0.20994 0.21847 0.22718 0.22905 0.26327 0.26621 0.32271 0.32513 0.48573 0.48966 0.49620 0.55131 0.55383 0.58214 0.83494 0.93193 0.97089 0.97585 0.99214 0.99631 1.02508 1.05953 1.06464 1.21071 1.22521 1.23139 1.26839 1.32735 1.33464 1.35565 1.41657 1.42562 1.54642 1.55826 1.58544 1.70756 1.73876 1.83348 2.00175 2.00768 2.01234 2.20256 2.23827 2.25652 2.41509 2.44286 2.45481 2.59384 2.65037 2.66339 3.06939 3.08554 3.10640 3.14731 3.15912 3.20956 3.29764 3.31757 3.33863 3.67189 3.69728 3.69933 3.85405 3.89581 3.92050 4.93903 4.97937 4.98914 5.27975 5.38959 5.39323 5.58245 5.64148 5.64758 49.85213 49.85450 49.87615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.633242 0.355948 0.273909 -0.619238 0.353175 0.268048 -0.629066 0.272569 0.357897 -0.00000 -2.27148461e-03 -5.33507564e-02 4.25727660e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0058 -0.1356 1.0821 1.0906 -16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962 1.4436 1.0690 -2.5127 0.1294 -0.3249 -6.3962 3.3896 4.4915 0.6815 -3.0715 -6.5552 11.4324 -0.1145 0.2179 -4.0693 -0.6970 -151.6956 -154.6567 -23.5699 -0.3003 -1.7271 0.4886 -24.9505 -0.2006 -5.2192 -49.9209 -32.8670 -32.1481 -13.9214 -0.1555 0.2132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4079599 5.597E-9 1.285E-5 0.7098834,0.3385135,-1.0483969,0.8026077,-1.3004255,4.7036202 C01 [X(H6O3)] 0.0408895 0.0280959 0.4261856 0.000000268 -0.000018114 0.000002928 -0.000000058 0.000005095 0.000003556 -0.000005072 0.000003556 -0.000002152 -0.000002335 0.000006778 -0.000006182 0.000020779 -0.000005715 -0.000002965 -0.000003380 -0.000004022 0.000001939 -0.000021325 -0.000027443 0.000016284 0.000005909 -0.000002160 -0.000001770 0.000005213 0.000042026 -0.000011638 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; Gaussian 16 GINC-GARGANTILLA LAMSABHI Optimization 3Agua-solo CONF2 gas EM64L-G16RevC.01 21 C1[X(H6O3)] 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 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; Optimization 3Agua-solo CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 1 1 1 2 4 4 5 7 7 2 3 9 4 5 6 7 8 9 0.9768 0.9609 1.9026 1.8818 0.9767 0.9613 1.8809 0.961 0.976 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 2 2 5 4 5 5 8 1 1 1 1 2 4 4 4 5 7 7 7 9 3 9 9 4 5 6 6 7 8 9 9 7 106.6658 90.9056 132.281 149.5473 90.6081 125.2865 106.3383 149.5346 129.1209 91.7803 106.6753 147.27 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 9 2 3 1 1 2 6 4 4 5 8 1 1 1 1 2 2 4 4 5 5 7 7 2 2 9 9 4 4 5 5 7 7 9 9 4 4 7 7 5 6 7 7 8 9 1 1 -135.496 -0.4977 8.1131 121.8195 -0.9365 -111.5558 -0.4878 126.7497 117.228 3.9419 -8.2851 -140.22 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00082 0.00128 0.00330 0.00475 0.00621 0.00832 0.00882 0.01160 0.02085 0.02115 0.02360 0.07357 0.07611 0.07803 0.45524 0.45767 0.48273 0.54248 0.54364 0.54405 Angle between quadratic step and forces= 50.41 degrees. 1 2 3 0.00088314 0.00000104 0.00000000 0.00000169 0.00000044 0.00000044 R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 1.84589 1.81576 3.59545 3.55616 1.84564 1.81664 3.55437 1.81595 1.84438 1.86167 1.58660 2.30874 2.61009 1.58141 2.18666 1.85595 2.60987 2.25358 1.60187 1.86184 2.57035 -2.36485 -0.00869 0.14160 2.12615 -0.01635 -1.94702 -0.00851 2.21220 2.04601 0.06880 -0.14460 -2.44730 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00003 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00167 -0.00023 0.00000 -0.00000 -0.00031 -0.00000 -0.00007 0.00013 0.00005 0.00150 0.00064 0.00014 -0.00031 0.00009 -0.00041 0.00048 0.00177 0.00011 -0.00213 -0.00336 -0.00166 -0.00021 0.00066 0.00147 0.00133 0.00059 0.00033 0.00088 -0.00106 0.00094 -0.00038 -0.00001 -0.00001 0.00167 -0.00023 0.00000 -0.00000 -0.00031 -0.00000 -0.00007 0.00013 0.00005 0.00150 0.00064 0.00014 -0.00031 0.00009 -0.00041 0.00048 0.00177 0.00011 -0.00213 -0.00336 -0.00166 -0.00021 0.00066 0.00147 0.00133 0.00059 0.00033 0.00088 -0.00106 0.00094 -0.00038 1.84588 1.81575 3.59712 3.55593 1.84565 1.81664 3.55406 1.81594 1.84432 1.86180 1.58665 2.31024 2.61073 1.58155 2.18636 1.85605 2.60946 2.25406 1.60364 1.86195 2.56822 -2.36821 -0.01034 0.14139 2.12681 -0.01488 -1.94568 -0.00793 2.21253 2.04689 0.06774 -0.14366 -2.44768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.002635 0.000883 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.780646e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 105 A 102 A 102 156 105 15 15 84.8245664518 9 9 9 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=141 Grimme-D3(BJ) -0.0050341014 0.000000 0.976802 0.000000 0.960857 1.554262 0.000000 2.768514 1.881839 3.357470 0.000000 2.776360 2.129371 3.490133 0.976673 0.000000 3.449574 2.560376 4.103278 0.961325 1.551218 0.000000 2.774324 2.777523 3.540770 2.767384 1.880890 3.322707 0.000000 3.390689 3.497667 4.010664 3.495908 2.596545 4.119994 0.960957 0.000000 1.902630 2.152416 2.646336 2.795040 2.145786 3.461734 0.976006 1.553796 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2934,-.9375,-.0887;1.2288,.0346,-.0188;1.9758,-1.2135,.5289;.1701,1.5853,.1063;-.6431,1.0461,.0637;.0856,2.2566,-.5767;-1.4649,-.6397,-.079;-2.033,-1.0925,.5501;-.6024,-1.0959,-.0562; 6.9931302 6.9035579 3.5347043 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959918074 -229.407959918 1 2.286877390234e+02 -7.123746808816e+02 1.694594495897e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 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. Using compressed storage, NAtomX= 9. Will process 10 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111 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. 2704 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=21227721. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 27 vectors produced by pass 0 Test12= 4.35D-15 3.33D-09 XBig12= 1.26D+01 1.24D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 4.35D-15 3.33D-09 XBig12= 6.06D-01 1.82D-01. 27 vectors produced by pass 2 Test12= 4.35D-15 3.33D-09 XBig12= 4.14D-03 9.62D-03. 27 vectors produced by pass 3 Test12= 4.35D-15 3.33D-09 XBig12= 1.03D-05 4.84D-04. 27 vectors produced by pass 4 Test12= 4.35D-15 3.33D-09 XBig12= 1.19D-08 1.48D-05. 11 vectors produced by pass 5 Test12= 4.35D-15 3.33D-09 XBig12= 7.91D-12 3.82D-07. 3 vectors produced by pass 6 Test12= 4.35D-15 3.33D-09 XBig12= 4.33D-15 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 149 with 30 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 25.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 27.163 0.016 27.126 -0.348 -1.111 21.787 30.480 0.012 30.445 -0.166 -2.217 26.367 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155.200S Tue Nov 8 08:08:52 2022 -19.13038 -19.12888 -19.12800 -1.02955 -1.01307 -1.01153 -0.56270 -0.53359 -0.53206 -0.41364 -0.40893 -0.37779 -0.33211 -0.32404 -0.31804 0.01276 0.05006 0.05105 0.12138 0.12572 0.12691 0.14138 0.16580 0.16832 0.18341 0.20994 0.21847 0.22718 0.22905 0.26327 0.26621 0.32271 0.32513 0.48573 0.48966 0.49620 0.55131 0.55383 0.58214 0.83494 0.93193 0.97089 0.97585 0.99214 0.99631 1.02508 1.05953 1.06464 1.21071 1.22521 1.23139 1.26839 1.32735 1.33464 1.35565 1.41657 1.42562 1.54642 1.55826 1.58544 1.70756 1.73876 1.83348 2.00175 2.00768 2.01234 2.20256 2.23827 2.25652 2.41509 2.44286 2.45481 2.59384 2.65037 2.66339 3.06939 3.08554 3.10640 3.14731 3.15912 3.20956 3.29764 3.31757 3.33863 3.67189 3.69728 3.69933 3.85405 3.89581 3.92051 4.93903 4.97937 4.98914 5.27975 5.38959 5.39323 5.58245 5.64148 5.64758 49.85213 49.85450 49.87615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.633242 0.355948 0.273909 -0.619238 0.353175 0.268048 -0.629066 0.272569 0.357897 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 4 7 O O O -0.003386 0.001986 0.001400 -0.00000 -2.27149973e-03 -5.33507263e-02 4.25727560e-01 2.71627015e+01 1.63386695e-02 2.71258275e+01 -3.47627947e-01 -1.11084015e+00 2.17869654e+01 -2.4011 -0.0014 0.0009 0.0011 2.6963 3.6430 184.4745 191.9255 202.6252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 184.4745 191.9255 202.6251 212.7964 237.4746 262.1320 363.2193 376.3884 469.1934 598.5837 714.4000 893.7394 1624.6370 1630.1428 1654.2900 3548.9806 3610.9059 3621.3096 3888.9800 3893.8992 3895.3671 1.3355 2.7714 2.7834 1.3807 6.4229 1.0817 1.0902 1.0839 1.0704 1.0486 1.0705 1.0517 1.0785 1.0762 1.0686 1.0606 1.0590 1.0586 1.0695 1.0699 1.0699 0.0268 0.0601 0.0673 0.0368 0.2134 0.0438 0.0847 0.0905 0.1388 0.2214 0.3219 0.4949 1.6771 1.6850 1.7231 7.8708 8.1357 8.1793 9.5304 9.5582 9.5651 86.0180 92.4978 19.3669 127.2827 6.1091 47.9324 92.4981 46.1694 152.5113 200.0506 404.0837 14.2075 109.6847 74.3337 10.8622 14.5730 604.6428 557.7607 88.2359 94.4588 51.5219 0.02 0.06 0.03 0.07 0.06 0.13 0.30 -0.03 -0.32 0.02 -0.06 0.01 0.04 -0.08 -0.21 0.13 0.04 0.09 -0.09 -0.03 -0.05 0.24 0.48 0.62 -0.08 -0.00 -0.06 0.23 -0.05 -0.04 0.05 -0.05 -0.22 -0.29 0.17 0.64 -0.10 -0.14 -0.03 -0.13 -0.09 -0.05 -0.23 0.21 0.34 -0.09 0.16 0.02 -0.02 0.17 0.09 -0.10 0.12 -0.09 0.04 0.19 -0.01 -0.11 0.18 -0.00 -0.05 0.29 0.14 0.17 -0.11 -0.01 0.05 0.06 0.19 0.25 -0.27 -0.17 -0.19 -0.06 0.03 -0.34 -0.47 -0.40 -0.16 -0.02 -0.01 0.06 -0.02 0.02 0.02 -0.03 0.17 0.49 -0.06 -0.47 -0.08 -0.04 0.01 -0.04 -0.11 0.11 0.01 -0.41 -0.35 0.01 0.11 0.01 -0.25 0.03 -0.28 -0.09 -0.05 0.09 0.26 -0.21 -0.02 0.26 -0.23 0.09 0.23 -0.25 0.01 0.01 0.38 0.04 0.05 0.33 0.10 0.07 0.07 -0.28 -0.29 -0.15 -0.01 -0.16 -0.19 0.07 -0.29 -0.13 -0.14 -0.01 -0.02 0.04 0.05 -0.00 -0.20 0.36 0.14 -0.29 0.03 -0.01 -0.04 0.01 0.03 -0.05 -0.25 0.49 0.49 -0.01 -0.01 0.00 -0.25 -0.07 -0.25 -0.05 -0.06 0.19 0.01 -0.01 -0.04 -0.29 -0.02 -0.14 -0.01 0.31 0.13 -0.02 0.01 0.04 -0.06 0.10 -0.35 0.45 -0.01 -0.04 0.03 -0.03 0.00 -0.32 0.34 -0.04 -0.08 -0.21 0.41 0.02 0.02 -0.01 0.08 -0.01 0.41 -0.06 -0.37 -0.10 -0.04 -0.02 -0.02 -0.18 0.23 -0.41 0.45 0.23 0.17 -0.00 0.01 0.04 0.04 -0.28 -0.14 0.08 0.15 -0.05 -0.01 -0.05 0.03 -0.36 -0.05 -0.23 0.28 0.45 -0.07 -0.01 -0.01 0.01 -0.21 0.29 0.07 0.24 0.00 -0.02 -0.00 0.02 -0.00 0.34 -0.27 0.10 0.07 0.15 -0.34 -0.00 -0.01 0.00 0.34 0.04 -0.31 0.01 -0.05 -0.03 -0.01 -0.01 0.02 -0.12 0.14 0.10 0.08 -0.10 -0.08 -0.03 -0.01 -0.03 0.08 -0.05 0.04 0.28 0.57 0.55 0.02 -0.00 -0.02 -0.37 -0.06 0.45 -0.03 -0.08 0.00 0.02 -0.02 -0.04 -0.28 0.40 0.52 -0.15 0.07 0.07 0.01 -0.02 -0.03 -0.05 0.20 0.07 0.04 0.03 0.24 -0.01 0.02 0.02 0.45 0.07 -0.35 -0.06 -0.17 -0.02 -0.02 -0.02 -0.01 -0.30 0.40 0.28 0.22 0.01 -0.00 0.03 -0.01 0.01 -0.12 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-0.07 0.70 -0.69 -0.00 -0.00 0.00 0.03 0.02 -0.03 0.02 -0.01 0.00 0.02 -0.02 0.02 0.00 0.09 0.01 -0.36 0.16 -0.32 -0.00 -0.00 0.00 0.02 0.01 -0.00 -0.00 0.01 -0.01 0.04 0.02 -0.03 -0.51 -0.39 0.55 -0.11 0.08 -0.02 -0.04 0.02 -0.03 -0.01 -0.12 -0.02 0.60 -0.26 0.54 -0.00 -0.00 0.00 0.01 0.00 0.00 -0.00 0.06 -0.05 0.02 0.01 -0.02 -0.31 -0.23 0.33 -0.07 0.05 -0.01 8 1 1 8 1 1 8 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 8 1 1 8 1 1 8 1 1 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 15.99491 1.00783 1.00783 54.03169 258.07344 261.42190 510.57771 0.99905 0.04355 -0.00216 -0.0436 0.99846 -0.03437 6.6E-4 0.03443 0.99941 asymmetric 1 0.33562 0.33132 0.16964 6.99313 6.90356 3.53470 191853.9 265.42 276.14 291.53 306.17 341.67 377.15 522.59 541.54 675.06 861.23 1027.86 1285.89 2337.49 2345.41 2380.15 5106.19 5195.29 5210.26 5595.37 5602.45 5604.56 0.073073 0.080396 0.081340 0.043887 -229.334887 -229.327564 -229.326620 -229.364073 50.449 23.727 78.826 0.000 0.000 0.000 0.889 2.981 37.883 0.889 2.981 25.047 48.672 17.766 15.896 1 0.631 1.861 2.283 2 0.634 1.851 2.209 3 0.639 1.836 2.109 4 0.644 1.821 2.020 5 0.656 1.783 1.822 6 0.669 1.742 1.648 7 0.737 1.548 1.108 8 0.747 1.520 1.054 9 0.826 1.318 0.740 10 0.957 1.035 0.452 0.650658e-20 -20.186647 -46.481472 0.265889e+14 13.424701 30.911517 0.627346e-32 -32.202493 -74.148980 1 0.108707e+01 0.036258 0.083487 2 0.104207e+01 0.017896 0.041207 3 0.983066e+00 -0.007417 -0.017079 4 0.932310e+00 -0.030440 -0.070090 5 0.826637e+00 -0.082685 -0.190390 6 0.740189e+00 -0.130658 -0.300850 7 0.503542e+00 -0.297964 -0.686087 8 0.481578e+00 -0.317333 -0.730686 9 0.359742e+00 -0.444009 -1.022368 10 0.249818e+00 -0.602376 -1.387023 0.256363e+02 1.408855 3.244009 1 0.169655e+01 0.229566 0.528595 2 0.165581e+01 0.219011 0.504292 3 0.160291e+01 0.204910 0.471823 4 0.155792e+01 0.192546 0.443354 5 0.146609e+01 0.166160 0.382599 6 0.139324e+01 0.144026 0.331633 7 0.120962e+01 0.082648 0.190303 8 0.119420e+01 0.077078 0.177479 9 0.111597e+01 0.047651 0.109721 10 0.105894e+01 0.024870 0.057264 0.100000e+01 0.000000 0.000000 0.156109e+08 7.193427 16.563477 0.664384e+05 4.822419 11.104030 as ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0058 -0.1356 1.0821 1.0906 -16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962 1.4436 1.0690 -2.5127 0.1294 -0.3249 -6.3962 3.3896 4.4915 0.6815 -3.0715 -6.5551 11.4324 -0.1145 0.2179 -4.0693 -0.6970 -151.6956 -154.6567 -23.5699 -0.3003 -1.7271 0.4886 -24.9505 -0.2006 -5.2192 -49.9209 -32.8670 -32.1481 -13.9214 -0.1555 0.2132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -229.4079599 1.585E-9 1.285E-5 0.0730733 0.0803956 -229.3275643 -229.3266201 -229.3640728 0.709883,0.3385131,-1.0483961,0.8026075,-1.3004254,4.7036198 C01 [X(H6O3)] 0.0408895 0.0280958 0.4261855 -0.8669128 0.0733375 -0.0696731 0.1112647 -0.6967635 -0.1141156 -0.0816009 -0.0801141 -0.5159691 0.5081257 -0.2165617 -0.0053961 -0.2131707 0.4860252 0.0794329 -0.0149292 0.0897688 0.2716069 0.2842213 -0.0057448 0.0712551 -0.0484532 0.2858369 0.0557465 0.0902367 0.0168612 0.2456981 -0.7004107 0.0222936 -0.1055922 0.0534383 -0.9015014 0.0195771 -0.0818338 0.0485904 -0.4815164 0.3288658 0.1002366 0.0480828 0.1003753 0.6831571 0.0016377 0.0538975 0.014611 0.2506501 0.2828352 0.0256527 0.0772049 -0.0061292 0.3112506 -0.0306138 0.0504955 -0.0714597 0.228341 -0.804322 -0.1128594 0.0182893 -0.0763973 -0.7338692 0.1301677 0.0498735 0.1429904 -0.5255574 0.3113468 0.014015 -0.0023696 -0.026459 0.2499877 -0.0893014 -0.0406974 -0.0880042 0.261263 0.6562508 0.0996305 -0.0318012 0.1055312 0.3158765 -0.052531 -0.025442 -0.0732438 0.2654837 27.0799959|0.2017711|26.9904579|-0.6075921|1.4408888|22.0050406 0.000000283 -0.000018128 0.000002922 -0.000000066 0.000005108 0.000003556 -0.000005082 0.000003554 -0.000002145 -0.000002324 0.000006793 -0.000006174 0.000020769 -0.000005728 -0.000002964 -0.000003378 -0.000004026 0.000001929 -0.000021351 -0.000027444 0.000016286 0.000005909 -0.000002153 -0.000001765 0.000005239 0.000042024 -0.000011644 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3 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 3Agua-solo CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 105 A 102 A 102 156 105 15 15 84.8245664518 9 9 9 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=141 Grimme-D3(BJ) -0.0050341014 0.000000 0.976802 0.000000 0.960857 1.554262 0.000000 2.768514 1.881839 3.357470 0.000000 2.776360 2.129371 3.490133 0.976673 0.000000 3.449574 2.560376 4.103278 0.961325 1.551218 0.000000 2.774324 2.777523 3.540770 2.767384 1.880890 3.322707 0.000000 3.390689 3.497667 4.010664 3.495908 2.596545 4.119994 0.960957 0.000000 1.902630 2.152416 2.646336 2.795040 2.145786 3.461734 0.976006 1.553796 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2934,-.9375,-.0887;1.2288,.0346,-.0188;1.9758,-1.2135,.5289;.1701,1.5853,.1063;-.6431,1.0461,.0637;.0856,2.2566,-.5767;-1.4649,-.6397,-.079;-2.033,-1.0925,.5501;-.6024,-1.0959,-.0562; 6.9931302 6.9035579 3.5347043 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959918074 -229.407959918 1 2.286877399312e+02 -7.123746809582e+02 1.694594487585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 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. PT13.700S Tue Nov 8 08:08:54 2022 -19.13038 -19.12888 -19.12800 -1.02955 -1.01307 -1.01153 -0.56270 -0.53359 -0.53206 -0.41364 -0.40893 -0.37779 -0.33211 -0.32404 -0.31804 0.01276 0.05006 0.05105 0.12138 0.12572 0.12691 0.14138 0.16580 0.16832 0.18341 0.20994 0.21847 0.22718 0.22905 0.26327 0.26621 0.32271 0.32513 0.48573 0.48966 0.49620 0.55131 0.55383 0.58214 0.83494 0.93193 0.97089 0.97585 0.99214 0.99631 1.02508 1.05953 1.06464 1.21071 1.22521 1.23139 1.26839 1.32735 1.33464 1.35565 1.41657 1.42562 1.54642 1.55826 1.58544 1.70756 1.73876 1.83348 2.00175 2.00768 2.01234 2.20256 2.23827 2.25652 2.41509 2.44286 2.45481 2.59384 2.65037 2.66339 3.06939 3.08554 3.10640 3.14731 3.15912 3.20956 3.29764 3.31757 3.33863 3.67189 3.69728 3.69933 3.85405 3.89581 3.92050 4.93903 4.97937 4.98914 5.27975 5.38959 5.39323 5.58245 5.64148 5.64758 49.85213 49.85450 49.87615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.633242 0.355948 0.273909 -0.619238 0.353175 0.268048 -0.629066 0.272569 0.357897 -0.00000 -0.0058 -0.1356 1.0821 1.0906 -16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962 1.4436 1.0690 -2.5127 0.1294 -0.3249 -6.3962 3.3896 4.4915 0.6815 -3.0715 -6.5552 11.4324 -0.1145 0.2179 -4.0693 -0.6970 -151.6956 -154.6567 -23.5699 -0.3003 -1.7271 0.4886 -24.9505 -0.2006 -5.2192 -49.9209 -32.8670 -32.1481 -13.9214 -0.1555 0.2132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 08-Nov-2022 0 Wavefunction 3Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4079599 RMSD=1.043e-09 Dipole=0.0408895,0.0280959,0.4261856 Quadrupole=0.7098831,0.3385135,-1.0483966,0.8026076,-1.3004254,4.7036202 PG=C01 [X(H6O3)] 0 -1.4821852948 0.5946904956 0.0861431492 0 -1.157183807 -0.3261951061 0.0640782901 0 -2.1311710696 0.6410027218 0.7931926561 0 0.2777688583 -1.5375988815 -0.0572810613 0 0.9096434381 -0.7971937749 -0.1374339269 0 0.4499536981 -2.1217881048 -0.801069984 0 1.2370381764 1.0532353498 -0.217886511 0 1.7400631247 1.6067723711 0.3854386677 0 0.2948334719 1.2573768375 -0.0656894019 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 3Agua-solo CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 105 A 102 A 102 156 105 15 15 84.8245664518 9 9 9 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=141 Grimme-D3(BJ) -0.0050341014 0.000000 0.976802 0.000000 0.960857 1.554262 0.000000 2.768514 1.881839 3.357470 0.000000 2.776360 2.129371 3.490133 0.976673 0.000000 3.449574 2.560376 4.103278 0.961325 1.551218 0.000000 2.774324 2.777523 3.540770 2.767384 1.880890 3.322707 0.000000 3.390689 3.497667 4.010664 3.495908 2.596545 4.119994 0.960957 0.000000 1.902630 2.152416 2.646336 2.795040 2.145786 3.461734 0.976006 1.553796 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2934,-.9375,-.0887;1.2288,.0346,-.0188;1.9758,-1.2135,.5289;.1701,1.5853,.1063;-.6431,1.0461,.0637;.0856,2.2566,-.5767;-1.4649,-.6397,-.079;-2.033,-1.0925,.5501;-.6024,-1.0959,-.0562; 6.9931302 6.9035579 3.5347043 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= 102 RedAO= T EigKep= 1.37D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 105 105 105 105 105 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.407959918074 -229.407959918 1 2.286877399312e+02 -7.123746809582e+02 1.694594487585e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11310796871 LenY= 11310785405 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. 1 Singlet-A 7.8612 157.72 0.0638 0.000 13 17 -0.12129 15 16 0.67802 15 18 0.10471 -229.119067263 2 Singlet-A 8.0452 154.11 0.0814 0.000 13 16 -0.11857 14 16 0.65606 14 17 -0.14416 14 18 -0.16609 3 Singlet-A 8.1635 151.88 0.0508 0.000 13 16 0.62876 14 16 0.11790 15 17 -0.20101 15 18 0.18130 4 Singlet-A 8.9090 139.17 0.0031 0.000 13 16 0.28189 13 18 -0.12110 15 17 0.43069 15 18 -0.42938 5 Singlet-A 8.9908 137.90 0.0035 0.000 13 18 -0.16128 14 16 0.19157 14 17 0.43481 14 18 0.40476 15 18 -0.22132 6 Singlet-A 9.0007 137.75 0.0005 0.000 13 17 -0.27275 14 16 0.11626 14 18 0.26422 15 16 -0.14826 15 17 0.41166 15 18 0.35763 7 Singlet-A 9.2904 133.45 0.0006 0.000 12 16 0.15602 13 17 0.23209 13 18 -0.11694 14 17 0.43081 14 18 -0.36356 15 17 0.16903 15 18 0.21645 8 Singlet-A 9.4296 131.48 0.0142 0.000 13 17 0.49271 13 18 -0.24354 14 17 -0.26292 14 18 0.23471 15 17 0.17911 15 18 0.15103 9 Singlet-A 9.5027 130.47 0.0064 0.000 12 16 0.62436 13 18 -0.20579 14 17 -0.11040 14 18 0.12172 15 17 -0.13917 10 Singlet-A 9.5229 130.20 0.0133 0.000 12 16 0.22823 13 17 0.28952 13 18 0.55644 14 18 0.12989 15 18 -0.12870 11 Singlet-A 10.2811 120.59 0.1292 0.000 11 16 0.58277 12 17 -0.15794 12 18 0.31857 12 Singlet-A 10.3764 119.49 0.1770 0.000 10 16 0.49580 11 17 0.10609 12 17 -0.41512 12 18 -0.19811 13 Singlet-A 10.7249 115.60 0.0035 0.000 11 16 -0.36802 12 17 -0.18385 12 18 0.52473 15 21 0.15223 14 Singlet-A 10.7585 115.24 0.0125 0.000 10 16 0.47945 12 17 0.46307 12 18 0.12992 15 19 -0.14798 15 Singlet-A 10.8392 114.38 0.0041 0.000 12 18 0.13851 15 19 0.54971 15 21 -0.33053 15 22 0.13203 16 Singlet-A 10.9677 113.05 0.0053 0.000 13 20 -0.12342 13 21 0.14331 14 20 -0.22856 15 19 -0.22802 15 20 0.46491 15 21 -0.33881 17 Singlet-A 10.9999 112.71 0.0043 0.000 14 19 0.47954 14 20 -0.36796 14 22 -0.15929 15 20 -0.23892 18 Singlet-A 11.0943 111.75 0.0285 0.000 11 17 -0.12428 12 17 0.13163 13 22 0.13153 14 19 0.16748 14 20 -0.17511 15 19 0.19930 15 20 0.32897 15 21 0.43337 19 Singlet-A 11.1446 111.25 0.0136 0.000 11 18 0.15774 13 19 -0.13364 14 19 0.31812 14 20 0.43544 14 22 -0.21243 15 20 0.11519 15 22 0.18961 20 Singlet-A 11.1896 110.80 0.0200 0.000 10 17 -0.12367 10 18 -0.10383 13 19 0.42349 13 20 -0.29234 13 21 -0.11269 14 19 0.14182 14 20 0.18359 15 22 -0.30199 PT193.400S Tue Nov 8 08:09:18 2022 -19.13038 -19.12888 -19.12800 -1.02955 -1.01307 -1.01153 -0.56270 -0.53359 -0.53206 -0.41364 -0.40893 -0.37779 -0.33211 -0.32404 -0.31804 0.01276 0.05006 0.05105 0.12138 0.12572 0.12691 0.14138 0.16580 0.16832 0.18341 0.20994 0.21847 0.22718 0.22905 0.26327 0.26621 0.32271 0.32513 0.48573 0.48966 0.49620 0.55131 0.55383 0.58214 0.83494 0.93193 0.97089 0.97585 0.99214 0.99631 1.02508 1.05953 1.06464 1.21071 1.22521 1.23139 1.26839 1.32735 1.33464 1.35565 1.41657 1.42562 1.54642 1.55826 1.58544 1.70756 1.73876 1.83348 2.00175 2.00768 2.01234 2.20256 2.23827 2.25652 2.41509 2.44286 2.45481 2.59384 2.65037 2.66339 3.06939 3.08554 3.10640 3.14731 3.15912 3.20956 3.29764 3.31757 3.33863 3.67189 3.69728 3.69933 3.85405 3.89581 3.92050 4.93903 4.97937 4.98914 5.27975 5.38959 5.39323 5.58245 5.64148 5.64758 49.85213 49.85450 49.87615 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.633242 0.355948 0.273909 -0.619238 0.353175 0.268048 -0.629066 0.272569 0.357897 -0.00000 -0.0058 -0.1356 1.0821 1.0906 -16.7763 -17.1509 -20.7326 0.1294 -0.3249 -6.3962 1.4436 1.0690 -2.5127 0.1294 -0.3249 -6.3962 3.3896 4.4915 0.6815 -3.0715 -6.5552 11.4324 -0.1145 0.2179 -4.0693 -0.6970 -151.6956 -154.6567 -23.5699 -0.3003 -1.7271 0.4886 -24.9505 -0.2006 -5.2192 -49.9209 -32.8670 -32.1481 -13.9214 -0.1555 0.2132 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 08-Nov-2022 0 Electronic spectrum 3Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4079599 RMSD=1.043e-09 PG=C01 [X(H6O3)] 0 -1.4821852948 0.5946904956 0.0861431492 0 -1.157183807 -0.3261951061 0.0640782901 0 -2.1311710696 0.6410027218 0.7931926561 0 0.2777688583 -1.5375988815 -0.0572810613 0 0.9096434381 -0.7971937749 -0.1374339269 0 0.4499536981 -2.1217881048 -0.801069984 0 1.2370381764 1.0532353498 -0.217886511 0 1.7400631247 1.6067723711 0.3854386677 0 0.2948334719 1.2573768375 -0.0656894019 Gaussian 16 8-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 C1[X(H6O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:-1.4822,.5947,.0861;-1.1572,-.3262,.0641;-2.1312,.641,.7932;.2778,-1.5376,-.0573;.9096,-.7972,-.1374;.45,-2.1218,-.8011;1.237,1.0532,-.2179;1.7401,1.6068,.3854;.2948,1.2574,-.0657; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/3H2O/3Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=41/1,2,3 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 3Agua-solo CONF2 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 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 189 A 171 A 171 240 189 15 15 84.8245664518 9 9 9 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=141 Grimme-D3(BJ) -0.0050341014 0.000000 0.976802 0.000000 0.960857 1.554262 0.000000 2.768514 1.881839 3.357470 0.000000 2.776360 2.129371 3.490133 0.976673 0.000000 3.449574 2.560376 4.103278 0.961325 1.551218 0.000000 2.774324 2.777523 3.540770 2.767384 1.880890 3.322707 0.000000 3.390689 3.497667 4.010664 3.495908 2.596545 4.119994 0.960957 0.000000 1.902630 2.152416 2.646336 2.795040 2.145786 3.461734 0.976006 1.553796 0.000000 H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 47.9982 AuxInfo=1/0/N:1;4;7;2;3;5;6;8;9/rA:9nO0H0H0O0H0H0O0H0H0/rB:;;;;;;;;/rC:1.2934,-.9375,-.0887;1.2288,.0346,-.0188;1.9758,-1.2135,.5289;.1701,1.5853,.1063;-.6431,1.0461,.0637;.0856,2.2566,-.5767;-1.4649,-.6397,-.079;-2.033,-1.0925,.5501;-.6024,-1.0959,-.0562; 6.9931302 6.9035579 3.5347043 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= 171 RedAO= T EigKep= 6.69D-04 NBF= 171 NBsUse= 171 1.00D-06 EigRej= -1.00D+00 NBFU= 171 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= 189 189 189 189 189 MxSgAt= 9 MxSgA2= 9. 1 Closed 1 1 1 -229.410303898087 -229.418537687250 -0.008233789163 -229.418599102180 -0.000061414930 -229.418639783650 -0.000040681470 -229.418650678312 -0.000010894661 -229.418650730792 -0.000000052480 -229.418650733238 -0.000000002446 -229.418650733807 -0.000000000569 -229.418650733873 -0.000000000066 -229.418650734 9 2.286583262230e+02 -7.123984331697e+02 1.695019238625e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11216405279 LenY= 11216369117 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. PT44.200S Tue Nov 8 08:09:25 2022 -19.12963 -19.12823 -19.12721 -1.02718 -1.01073 -1.00915 -0.56029 -0.53131 -0.52965 -0.41389 -0.40911 -0.37853 -0.33184 -0.32400 -0.31795 0.01259 0.04912 0.05005 0.12043 0.12484 0.12667 0.14026 0.16468 0.16685 0.18265 0.20790 0.21758 0.22259 0.22711 0.25794 0.26109 0.31752 0.31970 0.44553 0.47109 0.47547 0.48022 0.52217 0.52843 0.59577 0.64675 0.65653 0.66573 0.73286 0.75371 0.77636 0.79970 0.80967 0.82889 0.84928 0.85707 0.88323 0.89930 0.91973 0.97072 0.99518 1.01826 1.02438 1.06169 1.07366 1.09853 1.12711 1.16453 1.16769 1.18530 1.20880 1.24999 1.29184 1.29598 1.33638 1.34829 1.38420 1.46214 1.48808 1.50378 1.54349 1.61027 1.61708 1.70838 1.73496 1.75790 1.99425 2.01142 2.16923 2.67336 2.68819 2.69719 2.75881 2.77490 2.83624 3.10179 3.10915 3.11512 3.12792 3.24025 3.25257 3.33247 3.34721 3.38736 3.39056 3.40318 3.44387 3.48505 3.53241 3.54512 3.73913 3.75302 3.75674 3.98200 4.03303 4.04311 4.08721 4.11622 4.13499 4.30342 4.34968 4.37923 4.60522 4.61646 4.62688 4.79874 4.81396 4.84194 5.03049 5.04257 5.04951 5.09138 5.10900 5.12207 5.19800 5.20696 5.21532 5.26340 5.30497 5.31021 5.35901 5.42283 5.43628 5.47885 5.52219 5.54787 5.60329 5.65369 5.66423 5.76718 5.77808 5.78118 6.92498 6.94561 6.99787 7.02267 7.03052 7.03956 14.32206 14.32893 14.33788 14.36526 14.38856 14.40234 14.42079 14.50546 14.50824 14.65244 14.66375 14.67663 15.06168 15.07205 15.07868 49.96741 49.97213 49.97527 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 O H H O H H O H H -0.613062 0.383906 0.230724 -0.612027 0.382938 0.228347 -0.602720 0.228556 0.373339 -0.00000 -0.0099 -0.1265 0.9903 0.9984 -16.6838 -17.0344 -20.5690 0.1218 -0.2609 -6.0050 1.4120 1.0613 -2.4733 0.1218 -0.2609 -6.0050 2.6447 4.5116 0.6102 -2.3313 -6.5043 10.9534 -0.1134 0.2293 -3.9312 -0.5507 -151.4922 -154.3831 -23.1191 -0.3328 -1.4299 0.4929 -23.7901 -0.1606 -4.7734 -49.9069 -32.4413 -31.6639 -13.4251 -0.1574 0.2059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-GARGANTILLA LAMSABHI 08-Nov-2022 0 Single Point 3Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-229.4186507 RMSD=2.522e-09 Dipole=0.0389205,0.0271188,0.3899184 Quadrupole=0.6988002,0.3613254,-1.0601256,0.7550529,-1.2671181,4.4140928 PG=C01 [X(H6O3)] 0 -1.4821852948 0.5946904956 0.0861431492 0 -1.157183807 -0.3261951061 0.0640782901 0 -2.1311710696 0.6410027218 0.7931926561 0 0.2777688583 -1.5375988815 -0.0572810613 0 0.9096434381 -0.7971937749 -0.1374339269 0 0.4499536981 -2.1217881048 -0.801069984 0 1.2370381764 1.0532353498 -0.217886511 0 1.7400631247 1.6067723711 0.3854386677 0 0.2948334719 1.2573768375 -0.0656894019