Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization 6Agua-solo CONF2 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1759;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1322;.7339,-.041,-1.7484;-.0551,.4758,-1.4245; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212839/Gau-26294.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212839/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF2 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 1 3 4 5 5 6 7 7 7 9 9 9 12 13 15 17 2 3 8 13 15 13 15 17 8 11 18 10 12 16 17 14 16 18 0.9579 0.9809 1.7805 1.7789 0.9579 0.9718 1.9099 0.9583 0.9809 0.9656 1.6451 0.9589 0.9827 1.7104 1.7368 0.9641 0.9858 0.9971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 13 8 8 11 1 10 10 12 9 3 3 5 4 4 5 6 6 12 1 1 1 3 5 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 3 8 8 13 15 11 18 18 7 12 16 16 17 5 14 14 5 16 16 12 18 18 105.9032 117.4322 95.9744 163.7985 162.475 104.3484 104.2662 100.8699 163.3979 105.3433 112.7512 97.0968 162.4967 101.9764 99.7654 103.8084 126.7413 106.8915 100.5723 122.8364 106.6065 104.2165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A23 A24 A25 A26 9 7 9 7 16 18 16 18 15 17 15 17 7 4 7 4 -1 -1 -2 -2 169.5586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.5017 170.8944 176.7685 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 8 2 3 1 1 15 15 13 13 11 18 8 8 11 11 10 16 10 10 12 12 9 9 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 12 12 3 3 8 8 13 13 13 13 15 15 8 8 17 17 17 17 12 12 15 15 15 15 17 17 13 13 7 7 5 14 3 14 4 16 1 1 6 12 6 12 17 17 4 5 4 5 6 18 -116.9719 3.7896 112.8132 1.422 45.2875 -61.2165 -72.4232 30.9142 178.3948 -61.0624 -61.439 43.9806 96.7345 -130.8476 -156.4528 -24.0348 97.2556 -18.7386 78.8633 -55.1281 -173.379 52.6297 178.0043 57.0477 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 300.6703860341 18 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= 204 RedAO= T EigKep= 2.86D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00324 0.00497 0.00554 0.00665 0.00893 0.01275 0.01601 0.01684 0.02174 0.02517 0.03679 0.03842 0.04048 0.04296 0.05107 0.05858 0.06189 0.06694 0.06852 0.07828 0.08026 0.08725 0.09239 0.10325 0.10715 0.12279 0.13370 0.13874 0.14942 0.16767 0.16936 0.19648 0.19941 0.22079 0.26570 0.47372 0.49583 0.49898 0.51006 0.52182 0.53513 0.54083 0.54824 0.55755 0.55940 0.55980 0.60275 -9.94031200e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81497 1.85725 3.47767 3.39672 1.81680 1.83756 3.72420 1.81704 1.84797 1.83640 3.16131 1.81690 1.85516 3.31155 3.38226 1.83475 1.86240 1.88822 1.87338 2.35350 1.68686 2.79040 2.76174 1.82594 1.84569 1.76677 2.73806 1.85725 2.12434 1.75017 2.79650 1.81519 1.76942 1.80891 2.27837 1.87147 1.73621 2.19209 1.86997 1.82501 2.86881 2.91136 2.94844 3.04824 -2.65066 -0.18494 2.42473 0.28457 1.03916 -0.83440 -1.29057 0.55341 2.96565 -1.17880 -1.24489 0.61247 1.51360 -2.37283 -2.90068 -0.50392 2.16479 -0.06255 1.31469 -1.10680 -3.00496 0.85673 2.91969 0.75390 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00006 0.00018 -0.00004 -0.00003 0.00023 -0.00002 -0.00001 0.00001 0.00013 -0.00001 -0.00006 -0.00049 -0.00013 -0.00003 -0.00001 -0.00003 -0.00013 0.00062 0.00007 -0.00019 0.00029 0.00007 0.00043 -0.00051 -0.00012 -0.00006 -0.00057 0.00022 0.00039 -0.00029 0.00028 0.00009 -0.00067 0.00029 0.00015 -0.00038 0.00003 -0.00034 -0.00057 0.00015 -0.00043 0.00014 -0.00055 0.00017 0.00009 -0.00027 -0.00007 -0.00017 -0.00027 -0.00003 -0.00049 -0.00038 0.00045 0.00007 0.00117 0.00033 0.00120 0.00036 -0.00225 -0.00169 0.00010 0.00069 -0.00020 0.00039 0.00047 0.00109 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00032 0.00001 0.00000 -0.00001 -0.00007 0.00001 0.00003 0.00026 0.00000 0.00000 -0.00000 0.00000 0.00006 0.00013 0.00007 -0.00006 -0.00002 -0.00003 0.00005 0.00034 -0.00008 -0.00002 0.00013 -0.00012 -0.00004 0.00003 -0.00006 0.00000 0.00007 -0.00010 -0.00014 -0.00004 0.00002 0.00006 0.00016 -0.00007 0.00020 -0.00013 -0.00015 0.00008 0.00004 -0.00024 0.00002 0.00002 -0.00008 -0.00013 0.00038 0.00012 -0.00009 0.00030 -0.00016 -0.00010 -0.00008 -0.00002 -0.00011 -0.00019 0.00002 0.00009 0.00001 0.00008 0.00041 0.00036 -0.00000 -0.00000 -0.00006 0.00016 -0.00002 -0.00001 -0.00009 -0.00002 -0.00001 0.00000 0.00005 -0.00000 -0.00003 -0.00023 -0.00012 -0.00003 -0.00001 -0.00003 -0.00007 0.00075 0.00013 -0.00025 0.00027 0.00005 0.00048 -0.00017 -0.00021 -0.00008 -0.00043 0.00009 0.00036 -0.00026 0.00022 0.00010 -0.00060 0.00019 0.00001 -0.00042 0.00004 -0.00028 -0.00042 0.00008 -0.00023 0.00001 -0.00070 0.00024 0.00013 -0.00051 -0.00005 -0.00015 -0.00035 -0.00016 -0.00011 -0.00026 0.00036 0.00037 0.00101 0.00023 0.00112 0.00034 -0.00236 -0.00188 0.00012 0.00078 -0.00019 0.00047 0.00088 0.00144 1.81497 1.85725 3.47761 3.39687 1.81678 1.83755 3.72410 1.81703 1.84796 1.83640 3.16137 1.81689 1.85513 3.31131 3.38213 1.83472 1.86239 1.88819 1.87332 2.35425 1.68700 2.79016 2.76201 1.82599 1.84618 1.76661 2.73785 1.85717 2.12391 1.75026 2.79686 1.81494 1.76965 1.80900 2.27776 1.87166 1.73622 2.19167 1.87001 1.82472 2.86839 2.91144 2.94821 3.04825 -2.65136 -0.18470 2.42486 0.28406 1.03911 -0.83455 -1.29092 0.55325 2.96554 -1.17906 -1.24453 0.61283 1.51461 -2.37259 -2.89957 -0.50358 2.16243 -0.06443 1.31481 -1.10602 -3.00515 0.85720 2.92057 0.75534 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001658 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.937408e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 5 6 7 7 7 9 9 9 12 13 15 17 2 3 8 13 15 13 15 17 8 11 18 10 12 16 17 14 16 18 0.9604 0.9828 1.8403 1.7975 0.9614 0.9724 1.9708 0.9615 0.9779 0.9718 1.6729 0.9615 0.9817 1.7524 1.7898 0.9709 0.9855 0.9992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 13 8 8 11 1 10 10 12 9 3 3 5 4 4 5 6 6 12 1 1 1 3 5 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 3 8 8 13 15 11 18 18 7 12 16 16 17 5 14 14 5 16 16 12 18 18 107.3368 134.8457 96.6501 159.8783 158.2361 104.6188 105.7505 101.2287 156.8794 106.4125 121.7157 100.2773 160.2276 104.0028 101.3805 103.6427 130.5408 107.2276 99.4775 125.5976 107.1412 104.5651 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A23 A24 A25 9 7 9 16 18 16 15 17 15 7 4 7 -1 -1 -2 164.3707 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 166.8087 168.9333 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 2 8 2 3 1 1 15 15 13 13 11 18 8 8 11 11 10 16 10 10 12 12 9 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 12 3 3 8 8 13 13 13 13 15 15 8 8 17 17 17 17 12 12 15 15 15 15 17 13 13 7 7 5 14 3 14 4 16 1 1 6 12 6 12 17 17 4 5 4 5 6 -151.8718 -10.5964 138.9268 16.3045 59.5394 -47.8077 -73.9441 31.7083 169.919 -67.5401 -71.327 35.0918 86.7228 -135.9529 -166.1968 -28.8726 124.0332 -3.5838 75.326 -63.4152 -172.1717 49.0872 167.2859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0153325772 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.6827,-.9956,.0342;-3.2346,-.9928,.8172;-1.8503,-1.4449,.2937;.8105,1.0617,2.552;.1189,-1.0317,1.1758;.7065,-.0114,-2.7058;-1.2694,1.2498,-.6292;-1.9228,.5434,-.4394;2.6406,.8553,-.0755;3.2669,.1372,.0322;-.8486,1.4217,.2227;2.0636,.587,-.8243;-.1476,-1.8094,.6576;.2423,-1.6524,-.21;.6114,.7463,1.6696;1.4295,.8632,1.1323;.7339,-.041,-1.7483;-.0551,.4758,-1.4245; 0.000000 0.957894 0.000000 0.980898 1.547463 0.000000 4.772246 4.857251 4.296780 0.000000 3.025484 3.372775 2.196903 2.598899 0.000000 4.467993 5.376438 4.193919 5.367148 4.056276 0.000000 2.734904 3.314083 2.907012 3.805418 3.223472 3.131603 0.000000 1.780541 2.378948 2.120391 4.085124 3.042794 3.515346 0.980856 0.000000 5.637011 6.223331 5.059168 3.208644 3.389050 3.377952 3.968694 4.588583 0.000000 6.056510 6.645452 5.362540 3.638411 3.547451 3.751557 4.717346 5.226950 0.958882 0.000000 3.040222 3.446140 3.037365 2.882314 2.804179 3.612162 0.965562 1.537462 3.547424 4.315478 0.000000 5.076337 5.767193 4.549379 3.632503 3.225339 2.395740 3.403846 4.005220 0.982739 1.543993 3.205249 0.000000 2.734554 3.197151 1.778881 3.570706 0.971845 3.908275 3.503330 3.144964 3.925825 3.979847 3.334743 3.581646 0.000000 3.007756 3.684913 2.162310 3.913769 1.523525 3.022765 3.299032 3.092224 3.472521 3.522710 3.290424 2.951142 0.964058 0.000000 4.069402 4.306076 3.571302 0.957936 1.909903 4.441550 3.012526 3.303249 2.678643 3.178718 2.163592 2.890369 2.851696 3.069705 0.000000 4.644464 5.029615 4.097213 1.561440 2.304408 4.002262 3.245896 3.716225 1.710435 2.261326 2.515654 2.075259 3.139353 3.088588 0.985753 0.000000 3.970114 4.820378 3.580311 4.440119 3.148106 0.958280 2.632841 3.018783 2.690289 3.101340 2.920369 1.736766 3.113309 2.281337 3.509632 3.098289 0.000000 3.346270 4.158253 3.140715 4.111604 3.010764 1.568053 1.645111 2.112758 3.038225 3.643091 2.058593 2.204832 3.092875 2.468271 3.176676 2.981801 0.997149 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8576,.0152,-.0827;-3.3982,-.6876,.2799;-2.2216,-.4206,-.6891;1.0492,-2.323,1.3468;-.247,-1.3836,-.7005;.7347,2.5477,-.8856;-.7789,1.0143,1.387;-1.6299,.7395,.9843;2.7792,-.0063,-.0444;3.1372,-.3337,-.8716;-.3464,.1838,1.6226;2.1652,.7187,-.2956;-.7374,-1.0269,-1.4599;-.2963,-.1901,-1.6462;.7809,-1.5173,.9036;1.6059,-1.053,.6289;.7273,1.6099,-.6887;.1397,1.4906,.1081; 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0.000000 0.960441 0.000000 0.982816 1.565547 0.000000 4.825880 5.254469 4.372274 0.000000 3.068641 3.613020 2.241046 2.696533 0.000000 4.330574 5.282916 4.065677 5.407496 3.946049 0.000000 2.766443 3.561048 2.919453 3.629414 3.140665 3.191786 0.000000 1.840305 2.608075 2.184390 3.982834 3.048285 3.552674 0.977903 0.000000 5.670079 6.475804 5.096560 3.283088 3.364723 3.455854 3.930120 4.613632 0.000000 6.248339 7.033450 5.572424 3.842096 3.708994 3.883915 4.778283 5.384428 0.961460 0.000000 3.077720 3.772488 3.029721 2.669342 2.668385 3.663954 0.971780 1.542836 3.496110 4.349727 0.000000 5.105354 5.974024 4.574445 3.709403 3.176543 2.476187 3.433179 4.079809 0.981708 1.556130 3.222728 0.000000 2.741224 3.311390 1.797465 3.663846 0.972397 3.680860 3.394477 3.133250 3.858469 4.114967 3.183772 3.466250 0.000000 3.011150 3.765888 2.205055 3.961354 1.527606 2.755511 3.162357 3.071348 3.366932 3.630618 3.114437 2.788036 0.970907 0.000000 4.143399 4.695246 3.654157 0.961410 1.970760 4.467544 2.887072 3.260474 2.704133 3.336401 1.989118 2.933866 2.896373 3.072818 0.000000 4.740602 5.400947 4.197730 1.567432 2.344101 4.107202 3.194348 3.742468 1.752395 2.401410 2.423512 2.156037 3.166260 3.089193 0.985541 0.000000 3.896385 4.837912 3.513919 4.468677 3.058897 0.961538 2.653204 3.058202 2.733889 3.236063 2.926103 1.789813 2.929596 2.045301 3.524562 3.182479 0.000000 3.312558 4.256897 3.118197 4.105299 2.956520 1.577750 1.672894 2.154764 3.060727 3.761578 2.091903 2.258612 2.959793 2.283036 3.178702 3.049919 0.999203 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8824,.0087,-.0745;-3.6558,-.5519,-.1745;-2.2499,-.2353,-.786;1.0964,-2.5962,.7455;-.1997,-1.0918,-1.0788;.513,2.6927,-.2179;-.7383,.4086,1.6273;-1.6279,.2655,1.2472;2.787,.094,-.0813;3.3125,.0848,-.8864;-.281,-.4405,1.5076;2.154,.8389,-.1716;-.6919,-.4771,-1.6493;-.2544,.3763,-1.4977;.8486,-1.7085,.4719;1.6828,-1.2084,.3131;.6065,1.7359,-.2354;.0747,1.374,.5292; 2.2790797 1.1684689 1.1129972 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 6.20431298e-01 -5.83969682e-01 -9.03725449e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000111639 0.001857877 -0.002927409 -0.003179621 -0.000926515 0.002455431 0.001448850 -0.002103956 0.001596720 0.000328304 0.001479787 0.003255158 0.001484878 0.002542228 0.001804066 0.000100393 -0.000357167 -0.003532501 0.000550582 0.000384786 -0.002059175 -0.001833457 -0.000176013 0.000362606 -0.001107175 0.002033977 0.001400887 0.003286726 -0.001843623 -0.000037165 0.001201551 0.000720649 0.003945429 0.000003081 -0.001038516 -0.001935910 -0.002533993 -0.001750803 0.000288202 0.002732551 0.000676026 -0.003797888 -0.004313373 -0.001642158 -0.002797644 0.002508310 0.001135609 0.000087720 0.001028230 -0.002006793 0.002679682 -0.001594198 0.001014604 -0.000788208 0.004313373 0.001984807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.844448041254 -458.844448988210 -0.000000946957 -458.844448988325 -0.000000000115 -458.844449000207 -0.000000011882 -458.844449000619 -0.000000000412 -458.844449000639 -0.000000000020 -458.844449000640 -0.000000000001 -458.844449001 7 4.573757613023e+02 -1.687738778784e+03 4.703739043781e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT4933.700S Fri Sep 30 02:11:10 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667037 0.268614 0.373786 0.307717 0.343865 0.301005 -0.620640 0.390693 -0.631363 0.261512 0.293219 0.375340 -0.589654 0.286469 -0.744135 0.404655 -0.733061 0.379013 -0.00000 -19.14373 -19.13896 -19.13860 -19.11967 -19.11783 -19.11488 -1.04019 -1.02814 -1.02262 -1.01334 -1.00493 -0.99618 -0.56810 -0.55427 -0.54430 -0.54031 -0.52489 -0.52105 -0.44813 -0.41839 -0.41203 -0.39385 -0.39236 -0.36805 -0.34170 -0.33821 -0.33347 -0.32079 -0.31283 -0.31000 -0.00356 0.02982 0.03391 0.05075 0.08024 0.09356 0.11007 0.11944 0.12123 0.13330 0.13852 0.14890 0.16622 0.17580 0.18370 0.19569 0.19872 0.20281 0.21142 0.21938 0.22479 0.23010 0.23804 0.24519 0.25004 0.26298 0.27000 0.27534 0.28356 0.29134 0.31915 0.33412 0.37423 0.40109 0.44061 0.48615 0.49498 0.50250 0.52737 0.54646 0.54757 0.54929 0.56106 0.57365 0.58398 0.60844 0.61445 0.62431 0.90738 0.91923 0.95252 0.95690 0.97755 0.98625 0.98826 0.99621 1.01441 1.01802 1.02967 1.04028 1.05088 1.06191 1.07398 1.08252 1.09739 1.12244 1.20437 1.23020 1.24244 1.26478 1.28103 1.29837 1.31202 1.32847 1.34267 1.37100 1.37911 1.39865 1.40738 1.43553 1.45182 1.47573 1.49949 1.53766 1.56231 1.58100 1.60931 1.63213 1.66034 1.70011 1.72206 1.74430 1.75333 1.79183 1.82704 1.84382 2.00095 2.01709 2.02938 2.04006 2.13138 2.16320 2.24102 2.27458 2.29035 2.30779 2.34139 2.41253 2.45312 2.47128 2.48184 2.49556 2.60764 2.64790 2.66099 2.67936 2.70830 2.76345 2.78334 2.81955 3.05793 3.06551 3.08774 3.10760 3.11369 3.12891 3.13336 3.14201 3.15819 3.17404 3.18204 3.21750 3.29384 3.30182 3.31522 3.32673 3.34012 3.38560 3.66693 3.67152 3.69960 3.71094 3.72386 3.77866 3.88523 3.90458 3.91112 3.91780 3.92735 3.93409 4.96443 4.97350 4.98881 5.00314 5.02514 5.05438 5.34328 5.36704 5.40283 5.41245 5.43905 5.46294 5.61348 5.63871 5.65316 5.66451 5.67062 5.68770 49.85470 49.86927 49.89336 49.90566 49.92175 49.97406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667808 0.279941 0.364362 0.313346 0.325554 0.303915 -0.601530 0.356119 -0.637221 0.268771 0.308695 0.369652 -0.589911 0.305833 -0.727377 0.386736 -0.722028 0.362952 0.00000 5.88747412e-01 -4.13180475e-01 -3.69587094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4964 -1.0502 -0.9394 2.0554 -34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758 2.3849 8.3071 -10.6920 2.2665 -3.8672 -4.6758 -13.9749 2.2662 -0.5808 10.7427 -20.6033 -19.5440 10.5868 -1.2585 4.7749 -2.9632 -642.4804 -181.7463 -321.1334 54.3421 -54.8443 -13.1865 -23.2530 -6.9323 -22.3475 -169.9786 -165.3686 -95.9299 -2.8374 6.7318 -1.5440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.844449 1.84E-9 1.436E-5 2.6126198,-8.3376316,5.7250118,0.4027008,-2.7783826,3.6041612 C01 [X(H12O6)] 0.6686747 -0.1406486 0.4324677 0.000011235 0.000035774 0.000005616 0.000002715 -0.000011744 -0.000002020 -0.000005913 -0.000025072 0.000007790 -0.000003401 -0.000002889 0.000001460 -0.000005761 0.000018822 0.000001273 0.000014035 0.000000665 -0.000000170 0.000035806 -0.000038565 0.000001700 -0.000030300 0.000013679 -0.000008134 0.000014346 -0.000024184 0.000006215 -0.000001625 -0.000002478 -0.000004868 -0.000011202 0.000006997 0.000001042 -0.000018083 0.000037918 -0.000010581 0.000019140 0.000002468 -0.000003023 -0.000006209 -0.000004617 0.000001500 0.000003355 0.000007331 0.000002337 -0.000008029 -0.000008221 -0.000001097 -0.000009838 -0.000020298 0.000000366 -0.000000273 0.000014414 0.000000596 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7104,-.971,.0093;-3.4215,-1.2777,.5773;-1.8897,-1.4314,.293;.7659,1.2102,2.5483;.1346,-1.0128,1.1587;.5989,-.1891,-2.6724;-1.2059,1.2945,-.4976;-1.9325,.662,-.3294;2.6729,.8066,-.0936;3.4251,.2103,-.0384;-.7475,1.3741,.3556;2.1124,.4786,-.8298;-.1431,-1.7437,.5805;.2377,-1.5109,-.2817;.6309,.822,1.6791;1.4804,.9062,1.1867;.6781,-.1214,-1.7165;-.0733,.4557,-1.3989; Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization 6Agua-solo CONF2 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7104,-.971,.0093;-3.4215,-1.2777,.5773;-1.8897,-1.4314,.293;.7659,1.2102,2.5483;.1346,-1.0128,1.1587;.5989,-.1891,-2.6724;-1.2059,1.2945,-.4976;-1.9325,.662,-.3294;2.6729,.8066,-.0936;3.4251,.2103,-.0384;-.7475,1.3741,.3556;2.1124,.4786,-.8298;-.1431,-1.7437,.5805;.2377,-1.5109,-.2817;.6309,.822,1.6791;1.4804,.9062,1.1867;.6781,-.1214,-1.7165;-.0732,.4557,-1.3989; Optimization 6Agua-solo CONF2 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF2/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 4 5 5 6 7 7 7 9 9 9 12 13 15 17 2 3 8 13 15 13 15 17 8 11 18 10 12 16 17 14 16 18 0.9604 0.9828 1.8403 1.7975 0.9614 0.9724 1.9708 0.9615 0.9779 0.9718 1.6729 0.9615 0.9817 1.7524 1.7898 0.9709 0.9855 0.9992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 13 8 8 11 1 10 10 12 9 3 3 5 4 4 5 6 6 12 1 1 1 3 5 7 7 7 8 9 9 9 12 13 13 13 15 15 15 17 17 17 3 8 8 13 15 11 18 18 7 12 16 16 17 5 14 14 5 16 16 12 18 18 107.3368 134.8457 96.6501 159.8783 158.2361 104.6188 105.7505 101.2287 156.8794 106.4125 121.7157 100.2773 160.2276 104.0028 101.3805 103.6427 130.5408 107.2276 99.4775 125.5976 107.1412 104.5651 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A23 A24 A25 A26 9 7 9 7 16 18 16 18 15 17 15 17 7 4 7 4 -1 -1 -2 -2 164.3707 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 166.8087 168.9333 174.6512 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2 8 2 3 1 1 15 15 13 13 11 18 8 8 11 11 10 16 10 10 12 12 9 9 1 1 1 1 3 3 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 12 12 3 3 8 8 13 13 13 13 15 15 8 8 17 17 17 17 12 12 15 15 15 15 17 17 13 13 7 7 5 14 3 14 4 16 1 1 6 12 6 12 17 17 4 5 4 5 6 18 -151.8718 -10.5964 138.9268 16.3045 59.5394 -47.8077 -73.9441 31.7083 169.919 -67.5401 -71.327 35.0918 86.7228 -135.9529 -166.1968 -28.8726 124.0332 -3.5838 75.326 -63.4152 -172.1717 49.0872 167.2859 43.1953 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00060 0.00069 0.00113 0.00237 0.00247 0.00272 0.00501 0.00585 0.00682 0.01029 0.01109 0.01228 0.01314 0.01445 0.01618 0.01750 0.01822 0.01924 0.02069 0.02220 0.02415 0.02492 0.02807 0.03391 0.03435 0.05037 0.05377 0.07139 0.07288 0.08262 0.09143 0.09561 0.11686 0.14052 0.18981 0.41155 0.44957 0.45765 0.47018 0.48437 0.49233 0.49759 0.50012 0.54180 0.54213 0.54265 0.54530 Angle between quadratic step and forces= 67.46 degrees. 1 2 3 0.00186486 0.00000604 0.00000000 0.00000648 0.00000240 0.00000240 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.81497 1.85725 3.47767 3.39672 1.81680 1.83756 3.72420 1.81704 1.84797 1.83640 3.16131 1.81690 1.85516 3.31155 3.38226 1.83475 1.86240 1.88822 1.87338 2.35350 1.68686 2.79040 2.76174 1.82594 1.84569 1.76677 2.73806 1.85725 2.12434 1.75017 2.79650 1.81519 1.76942 1.80891 2.27837 1.87147 1.73621 2.19209 1.86997 1.82501 2.86881 2.91136 2.94844 3.04824 -2.65066 -0.18494 2.42473 0.28457 1.03916 -0.83440 -1.29057 0.55341 2.96565 -1.17880 -1.24489 0.61247 1.51360 -2.37283 -2.90068 -0.50392 2.16479 -0.06255 1.31469 -1.10680 -3.00496 0.85673 2.91969 0.75390 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00039 -0.00001 0.00005 -0.00175 -0.00001 -0.00004 -0.00002 -0.00062 0.00001 0.00005 0.00017 -0.00044 -0.00004 -0.00000 0.00003 0.00015 0.00392 0.00126 -0.00092 0.00169 0.00003 0.00127 0.00090 -0.00165 -0.00028 -0.00075 -0.00043 0.00097 -0.00111 0.00010 0.00012 -0.00064 0.00012 -0.00114 -0.00104 0.00016 -0.00012 -0.00030 -0.00023 -0.00004 0.00026 -0.00328 0.00230 0.00200 -0.00287 -0.00228 -0.00212 -0.00189 -0.00210 0.00224 0.00068 0.00109 0.00254 0.00170 0.00020 0.00227 0.00077 -0.01100 -0.00979 0.00218 0.00393 0.00107 0.00282 0.00746 0.00818 -0.00002 -0.00001 0.00000 0.00040 -0.00001 0.00005 -0.00175 -0.00001 -0.00004 -0.00002 -0.00062 0.00001 0.00004 0.00017 -0.00044 -0.00004 -0.00000 0.00003 0.00014 0.00392 0.00126 -0.00092 0.00169 0.00003 0.00127 0.00090 -0.00165 -0.00028 -0.00075 -0.00043 0.00097 -0.00111 0.00010 0.00012 -0.00064 0.00012 -0.00114 -0.00104 0.00016 -0.00013 -0.00031 -0.00023 -0.00004 0.00025 -0.00328 0.00230 0.00200 -0.00287 -0.00228 -0.00212 -0.00189 -0.00210 0.00224 0.00068 0.00109 0.00255 0.00170 0.00020 0.00227 0.00077 -0.01100 -0.00980 0.00218 0.00393 0.00106 0.00281 0.00746 0.00818 1.81495 1.85724 3.47768 3.39711 1.81680 1.83762 3.72245 1.81704 1.84793 1.83638 3.16069 1.81691 1.85520 3.31172 3.38181 1.83471 1.86240 1.88825 1.87352 2.35742 1.68812 2.78948 2.76343 1.82597 1.84696 1.76768 2.73641 1.85697 2.12359 1.74973 2.79747 1.81408 1.76953 1.80902 2.27773 1.87160 1.73507 2.19105 1.87013 1.82488 2.86850 2.91114 2.94840 3.04849 -2.65394 -0.18264 2.42673 0.28170 1.03688 -0.83652 -1.29246 0.55131 2.96788 -1.17812 -1.24380 0.61501 1.51530 -2.37263 -2.89841 -0.50315 2.15379 -0.07234 1.31687 -1.10287 -3.00390 0.85955 2.92715 0.76208 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.009130 0.001868 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.749157e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 301.1600141078 18 18 18 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) -0.0153500047 0.000000 0.960441 0.000000 0.982816 1.565547 0.000000 4.825880 5.254469 4.372274 0.000000 3.068641 3.613020 2.241046 2.696533 0.000000 4.330574 5.282916 4.065677 5.407496 3.946049 0.000000 2.766443 3.561048 2.919453 3.629414 3.140665 3.191786 0.000000 1.840305 2.608075 2.184390 3.982834 3.048285 3.552674 0.977903 0.000000 5.670079 6.475804 5.096560 3.283088 3.364723 3.455854 3.930120 4.613632 0.000000 6.248339 7.033450 5.572424 3.842096 3.708994 3.883915 4.778283 5.384428 0.961460 0.000000 3.077720 3.772488 3.029721 2.669342 2.668385 3.663954 0.971780 1.542836 3.496110 4.349727 0.000000 5.105354 5.974024 4.574445 3.709403 3.176543 2.476187 3.433179 4.079809 0.981708 1.556130 3.222728 0.000000 2.741224 3.311390 1.797465 3.663846 0.972397 3.680860 3.394477 3.133250 3.858469 4.114967 3.183772 3.466250 0.000000 3.011150 3.765888 2.205055 3.961354 1.527606 2.755511 3.162357 3.071348 3.366932 3.630618 3.114437 2.788036 0.970907 0.000000 4.143399 4.695246 3.654157 0.961410 1.970760 4.467544 2.887072 3.260474 2.704133 3.336401 1.989118 2.933866 2.896373 3.072818 0.000000 4.740602 5.400947 4.197730 1.567432 2.344101 4.107202 3.194348 3.742468 1.752395 2.401410 2.423512 2.156037 3.166260 3.089193 0.985541 0.000000 3.896385 4.837912 3.513919 4.468677 3.058897 0.961538 2.653204 3.058202 2.733889 3.236063 2.926103 1.789813 2.929596 2.045301 3.524562 3.182479 0.000000 3.312558 4.256897 3.118197 4.105299 2.956520 1.577750 1.672894 2.154764 3.060727 3.761578 2.091903 2.258612 2.959793 2.283036 3.178702 3.049919 0.999203 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8824,.0087,-.0745;-3.6558,-.5519,-.1745;-2.2499,-.2353,-.786;1.0964,-2.5962,.7455;-.1997,-1.0918,-1.0788;.513,2.6927,-.2179;-.7383,.4086,1.6273;-1.6279,.2655,1.2472;2.787,.094,-.0813;3.3125,.0848,-.8864;-.281,-.4405,1.5076;2.154,.8389,-.1716;-.6919,-.4771,-1.6493;-.2544,.3763,-1.4977;.8486,-1.7085,.4719;1.6828,-1.2084,.3131;.6065,1.7359,-.2354;.0747,1.374,.5292; 2.2790797 1.1684689 1.1129972 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= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844449000635 -458.844449001 1 4.573757579800e+02 -1.687738778611e+03 4.703739075277e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5463 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929590. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.67D+01 1.16D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.42D+00 2.18D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.17D-02 1.34D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.79D-05 7.59D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.17D-08 2.64D-05. 31 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.09D-11 5.23D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.49D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 304 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.441 0.573 51.662 -1.289 -1.274 47.955 63.627 0.475 62.508 -1.866 -1.810 56.836 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1509S Fri Sep 30 02:14:45 2022 -19.14373 -19.13896 -19.13860 -19.11967 -19.11783 -19.11488 -1.04019 -1.02814 -1.02262 -1.01334 -1.00493 -0.99618 -0.56810 -0.55427 -0.54430 -0.54031 -0.52489 -0.52105 -0.44813 -0.41839 -0.41203 -0.39385 -0.39236 -0.36805 -0.34170 -0.33821 -0.33347 -0.32079 -0.31283 -0.31000 -0.00356 0.02982 0.03391 0.05075 0.08024 0.09356 0.11007 0.11944 0.12123 0.13330 0.13852 0.14890 0.16622 0.17580 0.18370 0.19569 0.19872 0.20281 0.21142 0.21938 0.22479 0.23010 0.23804 0.24519 0.25004 0.26298 0.27000 0.27534 0.28356 0.29134 0.31915 0.33412 0.37423 0.40109 0.44061 0.48615 0.49498 0.50250 0.52737 0.54646 0.54757 0.54929 0.56106 0.57365 0.58398 0.60844 0.61445 0.62431 0.90738 0.91923 0.95252 0.95690 0.97755 0.98625 0.98826 0.99621 1.01441 1.01802 1.02967 1.04028 1.05088 1.06191 1.07398 1.08252 1.09739 1.12244 1.20437 1.23020 1.24244 1.26478 1.28103 1.29837 1.31202 1.32847 1.34267 1.37100 1.37911 1.39865 1.40738 1.43553 1.45182 1.47573 1.49949 1.53766 1.56231 1.58100 1.60931 1.63213 1.66034 1.70011 1.72206 1.74430 1.75333 1.79183 1.82704 1.84382 2.00095 2.01709 2.02938 2.04006 2.13138 2.16320 2.24102 2.27458 2.29035 2.30779 2.34139 2.41253 2.45312 2.47128 2.48184 2.49556 2.60764 2.64790 2.66099 2.67936 2.70830 2.76345 2.78334 2.81955 3.05793 3.06551 3.08774 3.10760 3.11369 3.12891 3.13336 3.14201 3.15819 3.17404 3.18204 3.21750 3.29384 3.30182 3.31522 3.32673 3.34012 3.38560 3.66693 3.67152 3.69960 3.71094 3.72386 3.77866 3.88523 3.90458 3.91112 3.91780 3.92735 3.93409 4.96443 4.97350 4.98881 5.00314 5.02514 5.05438 5.34328 5.36704 5.40283 5.41245 5.43905 5.46294 5.61348 5.63871 5.65316 5.66451 5.67062 5.68770 49.85470 49.86927 49.89336 49.90566 49.92175 49.97406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667808 0.279941 0.364362 0.313346 0.325554 0.303915 -0.601530 0.356119 -0.637221 0.268771 0.308694 0.369652 -0.589911 0.305833 -0.727377 0.386736 -0.722028 0.362952 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.023505 0.063284 0.001202 0.041476 -0.027295 -0.055161 0.00000 5.88747355e-01 -4.13180459e-01 -3.69587187e-01 5.74412637e+01 5.73444150e-01 5.16616427e+01 -1.28903707e+00 -1.27407720e+00 4.79552246e+01 -3.2497 -2.1915 -0.0009 -0.0008 -0.0004 4.0533 49.9309 64.0619 86.1910 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 49.9303 64.0613 86.1909 114.9773 132.3688 160.3532 199.0954 207.5491 221.9329 238.7172 247.5467 255.6051 266.6447 268.6972 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4964 -1.0502 -0.9394 2.0554 -34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758 2.3849 8.3071 -10.6920 2.2665 -3.8672 -4.6758 -13.9749 2.2662 -0.5808 10.7427 -20.6033 -19.5440 10.5868 -1.2585 4.7749 -2.9632 -642.4804 -181.7464 -321.1334 54.3421 -54.8443 -13.1865 -23.2530 -6.9323 -22.3475 -169.9786 -165.3686 -95.9299 -2.8374 6.7318 -1.5440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.844449 1.075E-9 1.436E-5 0.150911 0.1651485 -458.6793005 -458.6783563 -458.7325704 2.6126193,-8.3376307,5.7250113,0.4027003,-2.778383,3.6041607 C01 [X(H12O6)] 0.6686747 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EM64L-G16RevC.01 48 C1[X(H12O6)] 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 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7104,-.971,.0093;-3.4215,-1.2777,.5773;-1.8897,-1.4314,.293;.7659,1.2102,2.5483;.1346,-1.0128,1.1587;.5989,-.1891,-2.6724;-1.2059,1.2945,-.4976;-1.9325,.662,-.3294;2.6729,.8066,-.0936;3.4251,.2103,-.0384;-.7475,1.3741,.3556;2.1124,.4786,-.8298;-.1431,-1.7437,.5805;.2377,-1.5109,-.2817;.6309,.822,1.6791;1.4804,.9062,1.1867;.6781,-.1214,-1.7165;-.0732,.4557,-1.3989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF2 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 301.1600141078 18 18 18 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) -0.0153500047 0.000000 0.960441 0.000000 0.982816 1.565547 0.000000 4.825880 5.254469 4.372274 0.000000 3.068641 3.613020 2.241046 2.696533 0.000000 4.330574 5.282916 4.065677 5.407496 3.946049 0.000000 2.766443 3.561048 2.919453 3.629414 3.140665 3.191786 0.000000 1.840305 2.608075 2.184390 3.982834 3.048285 3.552674 0.977903 0.000000 5.670079 6.475804 5.096560 3.283088 3.364723 3.455854 3.930120 4.613632 0.000000 6.248339 7.033450 5.572424 3.842096 3.708994 3.883915 4.778283 5.384428 0.961460 0.000000 3.077720 3.772488 3.029721 2.669342 2.668385 3.663954 0.971780 1.542836 3.496110 4.349727 0.000000 5.105354 5.974024 4.574445 3.709403 3.176543 2.476187 3.433179 4.079809 0.981708 1.556130 3.222728 0.000000 2.741224 3.311390 1.797465 3.663846 0.972397 3.680860 3.394477 3.133250 3.858469 4.114967 3.183772 3.466250 0.000000 3.011150 3.765888 2.205055 3.961354 1.527606 2.755511 3.162357 3.071348 3.366932 3.630618 3.114437 2.788036 0.970907 0.000000 4.143399 4.695246 3.654157 0.961410 1.970760 4.467544 2.887072 3.260474 2.704133 3.336401 1.989118 2.933866 2.896373 3.072818 0.000000 4.740602 5.400947 4.197730 1.567432 2.344101 4.107202 3.194348 3.742468 1.752395 2.401410 2.423512 2.156037 3.166260 3.089193 0.985541 0.000000 3.896385 4.837912 3.513919 4.468677 3.058897 0.961538 2.653204 3.058202 2.733889 3.236063 2.926103 1.789813 2.929596 2.045301 3.524562 3.182479 0.000000 3.312558 4.256897 3.118197 4.105299 2.956520 1.577750 1.672894 2.154764 3.060727 3.761578 2.091903 2.258612 2.959793 2.283036 3.178702 3.049919 0.999203 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8824,.0087,-.0745;-3.6558,-.5519,-.1745;-2.2499,-.2353,-.786;1.0964,-2.5962,.7455;-.1997,-1.0918,-1.0788;.513,2.6927,-.2179;-.7383,.4086,1.6273;-1.6279,.2655,1.2472;2.787,.094,-.0813;3.3125,.0848,-.8864;-.281,-.4405,1.5076;2.154,.8389,-.1716;-.6919,-.4771,-1.6493;-.2544,.3763,-1.4977;.8486,-1.7085,.4719;1.6828,-1.2084,.3131;.6065,1.7359,-.2354;.0747,1.374,.5292; 2.2790797 1.1684689 1.1129972 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= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844449000639 -458.844449001 1 4.573757629851e+02 -1.687738779819e+03 4.703739037300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT38.100S Fri Sep 30 02:14:52 2022 -19.14373 -19.13896 -19.13860 -19.11967 -19.11783 -19.11488 -1.04019 -1.02814 -1.02262 -1.01334 -1.00493 -0.99618 -0.56810 -0.55427 -0.54430 -0.54031 -0.52489 -0.52105 -0.44813 -0.41839 -0.41203 -0.39385 -0.39236 -0.36805 -0.34170 -0.33821 -0.33347 -0.32079 -0.31283 -0.31000 -0.00356 0.02982 0.03391 0.05075 0.08024 0.09356 0.11007 0.11944 0.12123 0.13330 0.13852 0.14890 0.16622 0.17580 0.18370 0.19569 0.19872 0.20281 0.21142 0.21938 0.22479 0.23010 0.23804 0.24519 0.25004 0.26298 0.27000 0.27534 0.28356 0.29134 0.31915 0.33412 0.37423 0.40109 0.44061 0.48615 0.49498 0.50250 0.52737 0.54646 0.54757 0.54929 0.56106 0.57365 0.58398 0.60844 0.61445 0.62431 0.90738 0.91923 0.95252 0.95690 0.97755 0.98625 0.98826 0.99621 1.01441 1.01802 1.02967 1.04028 1.05088 1.06191 1.07398 1.08252 1.09739 1.12244 1.20437 1.23020 1.24244 1.26478 1.28103 1.29837 1.31202 1.32847 1.34267 1.37100 1.37911 1.39865 1.40738 1.43553 1.45182 1.47573 1.49949 1.53766 1.56231 1.58100 1.60931 1.63213 1.66034 1.70011 1.72206 1.74430 1.75333 1.79183 1.82704 1.84382 2.00095 2.01709 2.02938 2.04006 2.13138 2.16320 2.24102 2.27458 2.29035 2.30779 2.34139 2.41253 2.45312 2.47128 2.48184 2.49556 2.60764 2.64790 2.66099 2.67936 2.70830 2.76345 2.78334 2.81955 3.05793 3.06551 3.08774 3.10760 3.11369 3.12891 3.13336 3.14201 3.15819 3.17404 3.18204 3.21750 3.29384 3.30182 3.31522 3.32673 3.34012 3.38560 3.66693 3.67152 3.69960 3.71094 3.72386 3.77866 3.88523 3.90458 3.91112 3.91780 3.92735 3.93409 4.96443 4.97350 4.98881 5.00314 5.02514 5.05438 5.34328 5.36704 5.40283 5.41245 5.43905 5.46294 5.61348 5.63871 5.65316 5.66451 5.67062 5.68770 49.85470 49.86927 49.89336 49.90566 49.92175 49.97406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667808 0.279941 0.364362 0.313346 0.325554 0.303915 -0.601530 0.356119 -0.637221 0.268771 0.308695 0.369651 -0.589911 0.305833 -0.727377 0.386736 -0.722028 0.362952 -0.00000 1.4964 -1.0502 -0.9394 2.0554 -34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758 2.3849 8.3071 -10.6920 2.2665 -3.8672 -4.6758 -13.9749 2.2662 -0.5808 10.7427 -20.6033 -19.5440 10.5868 -1.2585 4.7749 -2.9632 -642.4804 -181.7463 -321.1334 54.3421 -54.8443 -13.1865 -23.2530 -6.9323 -22.3475 -169.9786 -165.3686 -95.9299 -2.8374 6.7318 -1.5440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.844449 RMSD=1.606e-09 Dipole=0.6686748,-0.1406485,0.4324677 Quadrupole=2.61262,-8.3376319,5.7250119,0.4027011,-2.7783823,3.6041615 PG=C01 [X(H12O6)] 0 -2.7103759823 -0.9710488111 0.0092754727 0 -3.4215230574 -1.2777483074 0.5773000147 0 -1.8896970574 -1.4314013541 0.2929810247 0 0.765940678 1.2101900086 2.548278472 0 0.1345548268 -1.0128068297 1.1587012852 0 0.5988698705 -0.189053512 -2.6723749033 0 -1.2058609483 1.2944950645 -0.4976268809 0 -1.9324673866 0.6620087384 -0.3294035897 0 2.6728653021 0.8065720093 -0.0935767888 0 3.4250830533 0.210308552 -0.0383997655 0 -0.7475135803 1.3740765723 0.3555674129 0 2.1123805341 0.4786313993 -0.8298259728 0 -0.1430790445 -1.7436880876 0.5805248836 0 0.2376591761 -1.5108829688 -0.281739784 0 0.6309036091 0.8220468882 1.6791300548 0 1.4804357267 0.9062118999 1.1866852417 0 0.6780688371 -0.121363069 -1.716497678 0 -0.0732504583 0.4557362157 -1.3988773434 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7104,-.971,.0093;-3.4215,-1.2777,.5773;-1.8897,-1.4314,.293;.7659,1.2102,2.5483;.1346,-1.0128,1.1587;.5989,-.1891,-2.6724;-1.2059,1.2945,-.4976;-1.9325,.662,-.3294;2.6729,.8066,-.0936;3.4251,.2103,-.0384;-.7475,1.3741,.3556;2.1124,.4786,-.8298;-.1431,-1.7437,.5805;.2377,-1.5109,-.2817;.6309,.822,1.6791;1.4804,.9062,1.1867;.6781,-.1214,-1.7165;-.0732,.4557,-1.3989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF2 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 301.1600141078 18 18 18 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) -0.0153500047 0.000000 0.960441 0.000000 0.982816 1.565547 0.000000 4.825880 5.254469 4.372274 0.000000 3.068641 3.613020 2.241046 2.696533 0.000000 4.330574 5.282916 4.065677 5.407496 3.946049 0.000000 2.766443 3.561048 2.919453 3.629414 3.140665 3.191786 0.000000 1.840305 2.608075 2.184390 3.982834 3.048285 3.552674 0.977903 0.000000 5.670079 6.475804 5.096560 3.283088 3.364723 3.455854 3.930120 4.613632 0.000000 6.248339 7.033450 5.572424 3.842096 3.708994 3.883915 4.778283 5.384428 0.961460 0.000000 3.077720 3.772488 3.029721 2.669342 2.668385 3.663954 0.971780 1.542836 3.496110 4.349727 0.000000 5.105354 5.974024 4.574445 3.709403 3.176543 2.476187 3.433179 4.079809 0.981708 1.556130 3.222728 0.000000 2.741224 3.311390 1.797465 3.663846 0.972397 3.680860 3.394477 3.133250 3.858469 4.114967 3.183772 3.466250 0.000000 3.011150 3.765888 2.205055 3.961354 1.527606 2.755511 3.162357 3.071348 3.366932 3.630618 3.114437 2.788036 0.970907 0.000000 4.143399 4.695246 3.654157 0.961410 1.970760 4.467544 2.887072 3.260474 2.704133 3.336401 1.989118 2.933866 2.896373 3.072818 0.000000 4.740602 5.400947 4.197730 1.567432 2.344101 4.107202 3.194348 3.742468 1.752395 2.401410 2.423512 2.156037 3.166260 3.089193 0.985541 0.000000 3.896385 4.837912 3.513919 4.468677 3.058897 0.961538 2.653204 3.058202 2.733889 3.236063 2.926103 1.789813 2.929596 2.045301 3.524562 3.182479 0.000000 3.312558 4.256897 3.118197 4.105299 2.956520 1.577750 1.672894 2.154764 3.060727 3.761578 2.091903 2.258612 2.959793 2.283036 3.178702 3.049919 0.999203 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8824,.0087,-.0745;-3.6558,-.5519,-.1745;-2.2499,-.2353,-.786;1.0964,-2.5962,.7455;-.1997,-1.0918,-1.0788;.513,2.6927,-.2179;-.7383,.4086,1.6273;-1.6279,.2655,1.2472;2.787,.094,-.0813;3.3125,.0848,-.8864;-.281,-.4405,1.5076;2.154,.8389,-.1716;-.6919,-.4771,-1.6493;-.2544,.3763,-1.4977;.8486,-1.7085,.4719;1.6828,-1.2084,.3131;.6065,1.7359,-.2354;.0747,1.374,.5292; 2.2790797 1.1684689 1.1129972 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= 204 RedAO= T EigKep= 2.94D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.844449000639 -458.844449001 1 4.573757629851e+02 -1.687738779819e+03 4.703739037300e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.4838 165.67 0.0580 0.000 30 31 0.69290 -458.569425527 2 Singlet-A 7.6111 162.90 0.0242 0.000 28 31 -0.18186 29 31 0.66290 29 33 -0.12282 3 Singlet-A 7.7748 159.47 0.0203 0.000 28 31 0.64393 28 33 -0.14253 29 31 0.14550 29 33 -0.14973 4 Singlet-A 7.8946 157.05 0.0174 0.000 27 31 0.66990 27 33 0.13924 5 Singlet-A 8.0839 153.37 0.0238 0.000 25 31 -0.43374 26 31 0.49831 26 32 0.16500 6 Singlet-A 8.1343 152.42 0.1466 0.000 25 31 0.49119 25 32 -0.12589 26 31 0.43126 7 Singlet-A 8.3306 148.83 0.0239 0.000 28 31 0.17067 28 33 0.21071 28 34 -0.12732 29 31 0.17623 29 33 0.47460 29 34 -0.22435 30 33 -0.26270 30 34 0.10020 8 Singlet-A 8.4548 146.64 0.0057 0.000 29 32 0.20977 30 32 0.66516 9 Singlet-A 8.5661 144.74 0.0191 0.000 28 32 -0.17754 29 32 0.36970 29 33 0.19929 30 32 -0.15675 30 33 0.48170 10 Singlet-A 8.5932 144.28 0.0228 0.000 26 31 0.10205 28 32 -0.20337 29 32 0.46792 29 33 -0.19905 30 32 -0.13282 30 33 -0.39603 11 Singlet-A 8.8014 140.87 0.0102 0.000 28 33 0.59853 28 34 -0.10213 29 33 -0.31364 12 Singlet-A 8.8211 140.55 0.0017 0.000 24 31 0.10526 28 32 0.61247 29 32 0.29133 13 Singlet-A 8.9190 139.01 0.0128 0.000 24 31 0.23932 25 31 -0.16542 27 32 0.46940 27 33 0.25452 27 34 0.20095 28 32 -0.13366 14 Singlet-A 8.9563 138.43 0.0082 0.000 26 31 -0.20140 26 32 0.54589 26 34 -0.18601 27 33 0.15169 27 34 0.12415 30 34 -0.16489 15 Singlet-A 9.0026 137.72 0.0044 0.000 24 31 0.47490 25 31 0.12598 25 32 0.32412 27 32 -0.28960 16 Singlet-A 9.0342 137.24 0.0026 0.000 24 31 -0.36557 25 32 0.22949 25 34 0.13532 26 32 -0.11427 27 31 -0.15826 27 32 -0.13800 27 33 0.37782 27 34 0.17446 30 34 -0.16599 17 Singlet-A 9.0959 136.31 0.0022 0.000 24 31 -0.12388 25 32 0.11299 26 32 0.14148 27 33 0.11729 30 34 0.62517 18 Singlet-A 9.1438 135.59 0.0077 0.000 25 31 0.10418 25 32 0.48332 26 32 0.10017 27 32 0.34886 27 33 -0.21034 27 34 -0.14690 29 34 0.10625 30 34 -0.12552 19 Singlet-A 9.2013 134.75 0.0047 0.000 26 32 -0.14986 28 33 0.13372 28 34 -0.10406 29 33 0.18465 29 34 0.61582 20 Singlet-A 9.3667 132.37 0.0011 0.000 25 33 0.14802 26 32 0.13279 26 33 0.54014 26 34 0.11165 27 33 -0.15179 28 33 0.11815 28 34 0.28017 29 34 0.10489 PT1493.200S Fri Sep 30 02:18:16 2022 -19.14373 -19.13896 -19.13860 -19.11967 -19.11783 -19.11488 -1.04019 -1.02814 -1.02262 -1.01334 -1.00493 -0.99618 -0.56810 -0.55427 -0.54430 -0.54031 -0.52489 -0.52105 -0.44813 -0.41839 -0.41203 -0.39385 -0.39236 -0.36805 -0.34170 -0.33821 -0.33347 -0.32079 -0.31283 -0.31000 -0.00356 0.02982 0.03391 0.05075 0.08024 0.09356 0.11007 0.11944 0.12123 0.13330 0.13852 0.14890 0.16622 0.17580 0.18370 0.19569 0.19872 0.20281 0.21142 0.21938 0.22479 0.23010 0.23804 0.24519 0.25004 0.26298 0.27000 0.27534 0.28356 0.29134 0.31915 0.33412 0.37423 0.40109 0.44061 0.48615 0.49498 0.50250 0.52737 0.54646 0.54757 0.54929 0.56106 0.57365 0.58398 0.60844 0.61445 0.62431 0.90738 0.91923 0.95252 0.95690 0.97755 0.98625 0.98826 0.99621 1.01441 1.01802 1.02967 1.04028 1.05088 1.06191 1.07398 1.08252 1.09739 1.12244 1.20437 1.23020 1.24244 1.26478 1.28103 1.29837 1.31202 1.32847 1.34267 1.37100 1.37911 1.39865 1.40738 1.43553 1.45182 1.47573 1.49949 1.53766 1.56231 1.58100 1.60931 1.63213 1.66034 1.70011 1.72206 1.74430 1.75333 1.79183 1.82704 1.84382 2.00095 2.01709 2.02938 2.04006 2.13138 2.16320 2.24102 2.27458 2.29035 2.30779 2.34139 2.41253 2.45312 2.47128 2.48184 2.49556 2.60764 2.64790 2.66099 2.67936 2.70830 2.76345 2.78334 2.81955 3.05793 3.06551 3.08774 3.10760 3.11369 3.12891 3.13336 3.14201 3.15819 3.17404 3.18204 3.21750 3.29384 3.30182 3.31522 3.32673 3.34012 3.38560 3.66693 3.67152 3.69960 3.71094 3.72386 3.77866 3.88523 3.90458 3.91112 3.91780 3.92735 3.93409 4.96443 4.97350 4.98881 5.00314 5.02514 5.05438 5.34328 5.36704 5.40283 5.41245 5.43905 5.46294 5.61348 5.63871 5.65316 5.66451 5.67062 5.68770 49.85470 49.86927 49.89336 49.90566 49.92175 49.97406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.667808 0.279941 0.364362 0.313346 0.325554 0.303915 -0.601530 0.356119 -0.637221 0.268771 0.308695 0.369651 -0.589911 0.305833 -0.727377 0.386736 -0.722028 0.362952 -0.00000 1.4964 -1.0502 -0.9394 2.0554 -34.8733 -28.9510 -47.9501 2.2665 -3.8672 -4.6758 2.3849 8.3071 -10.6920 2.2665 -3.8672 -4.6758 -13.9749 2.2662 -0.5808 10.7427 -20.6033 -19.5440 10.5868 -1.2585 4.7749 -2.9632 -642.4804 -181.7463 -321.1334 54.3421 -54.8443 -13.1865 -23.2530 -6.9323 -22.3475 -169.9786 -165.3686 -95.9299 -2.8374 6.7318 -1.5440 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.844449 RMSD=1.606e-09 PG=C01 [X(H12O6)] 0 -2.7103759823 -0.9710488111 0.0092754727 0 -3.4215230574 -1.2777483074 0.5773000147 0 -1.8896970574 -1.4314013541 0.2929810247 0 0.765940678 1.2101900086 2.548278472 0 0.1345548268 -1.0128068297 1.1587012852 0 0.5988698705 -0.189053512 -2.6723749033 0 -1.2058609483 1.2944950645 -0.4976268809 0 -1.9324673866 0.6620087384 -0.3294035897 0 2.6728653021 0.8065720093 -0.0935767888 0 3.4250830533 0.210308552 -0.0383997655 0 -0.7475135803 1.3740765723 0.3555674129 0 2.1123805341 0.4786313993 -0.8298259728 0 -0.1430790445 -1.7436880876 0.5805248836 0 0.2376591761 -1.5108829688 -0.281739784 0 0.6309036091 0.8220468882 1.6791300548 0 1.4804357267 0.9062118999 1.1866852417 0 0.6780688371 -0.121363069 -1.716497678 0 -0.0732504583 0.4557362157 -1.3988773434 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.7104,-.971,.0093;-3.4215,-1.2777,.5773;-1.8897,-1.4314,.293;.7659,1.2102,2.5483;.1346,-1.0128,1.1587;.5989,-.1891,-2.6724;-1.2059,1.2945,-.4976;-1.9325,.662,-.3294;2.6729,.8066,-.0936;3.4251,.2103,-.0384;-.7475,1.3741,.3556;2.1124,.4786,-.8298;-.1431,-1.7437,.5805;.2377,-1.5109,-.2817;.6309,.822,1.6791;1.4804,.9062,1.1867;.6781,-.1214,-1.7165;-.0732,.4557,-1.3989; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-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 6Agua-solo CONF2 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 301.1600141078 18 18 18 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) -0.0153500047 0.000000 0.960441 0.000000 0.982816 1.565547 0.000000 4.825880 5.254469 4.372274 0.000000 3.068641 3.613020 2.241046 2.696533 0.000000 4.330574 5.282916 4.065677 5.407496 3.946049 0.000000 2.766443 3.561048 2.919453 3.629414 3.140665 3.191786 0.000000 1.840305 2.608075 2.184390 3.982834 3.048285 3.552674 0.977903 0.000000 5.670079 6.475804 5.096560 3.283088 3.364723 3.455854 3.930120 4.613632 0.000000 6.248339 7.033450 5.572424 3.842096 3.708994 3.883915 4.778283 5.384428 0.961460 0.000000 3.077720 3.772488 3.029721 2.669342 2.668385 3.663954 0.971780 1.542836 3.496110 4.349727 0.000000 5.105354 5.974024 4.574445 3.709403 3.176543 2.476187 3.433179 4.079809 0.981708 1.556130 3.222728 0.000000 2.741224 3.311390 1.797465 3.663846 0.972397 3.680860 3.394477 3.133250 3.858469 4.114967 3.183772 3.466250 0.000000 3.011150 3.765888 2.205055 3.961354 1.527606 2.755511 3.162357 3.071348 3.366932 3.630618 3.114437 2.788036 0.970907 0.000000 4.143399 4.695246 3.654157 0.961410 1.970760 4.467544 2.887072 3.260474 2.704133 3.336401 1.989118 2.933866 2.896373 3.072818 0.000000 4.740602 5.400947 4.197730 1.567432 2.344101 4.107202 3.194348 3.742468 1.752395 2.401410 2.423512 2.156037 3.166260 3.089193 0.985541 0.000000 3.896385 4.837912 3.513919 4.468677 3.058897 0.961538 2.653204 3.058202 2.733889 3.236063 2.926103 1.789813 2.929596 2.045301 3.524562 3.182479 0.000000 3.312558 4.256897 3.118197 4.105299 2.956520 1.577750 1.672894 2.154764 3.060727 3.761578 2.091903 2.258612 2.959793 2.283036 3.178702 3.049919 0.999203 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.8824,.0087,-.0745;-3.6558,-.5519,-.1745;-2.2499,-.2353,-.786;1.0964,-2.5962,.7455;-.1997,-1.0918,-1.0788;.513,2.6927,-.2179;-.7383,.4086,1.6273;-1.6279,.2655,1.2472;2.787,.094,-.0813;3.3125,.0848,-.8864;-.281,-.4405,1.5076;2.154,.8389,-.1716;-.6919,-.4771,-1.6493;-.2544,.3763,-1.4977;.8486,-1.7085,.4719;1.6828,-1.2084,.3131;.6065,1.7359,-.2354;.0747,1.374,.5292; 2.2790797 1.1684689 1.1129972 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= 342 RedAO= T EigKep= 1.93D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.849318033654 -458.863534254166 -0.014216220512 -458.863634498220 -0.000100244054 -458.863693107113 -0.000058608893 -458.863706161599 -0.000013054486 -458.863706380964 -0.000000219365 -458.863706430681 -0.000000049718 -458.863706434937 -0.000000004256 -458.863706434965 -0.000000000028 -458.863706435000 -0.000000000035 -458.863706435 10 4.573227401552e+02 -1.687810695171e+03 4.704795844772e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT547.200S Fri Sep 30 02:19:29 2022 -19.14178 -19.13753 -19.13711 -19.11874 -19.11699 -19.11447 -1.03752 -1.02538 -1.02013 -1.01085 -1.00271 -0.99395 -0.56527 -0.55133 -0.54168 -0.53789 -0.52264 -0.51918 -0.44722 -0.41720 -0.41160 -0.39377 -0.39211 -0.36821 -0.34059 -0.33714 -0.33275 -0.32026 -0.31280 -0.30979 -0.00382 0.02893 0.03326 0.05006 0.07918 0.09300 0.11011 0.11933 0.12032 0.13349 0.13788 0.14828 0.16609 0.17480 0.18082 0.19376 0.19550 0.19943 0.20777 0.21553 0.22223 0.22696 0.23396 0.24280 0.24824 0.26119 0.26747 0.27410 0.27701 0.28523 0.31306 0.32592 0.35864 0.38945 0.42687 0.46387 0.46977 0.48005 0.49876 0.50699 0.51540 0.51865 0.52453 0.53144 0.53786 0.55460 0.57301 0.58250 0.60264 0.60492 0.61940 0.62650 0.68264 0.69343 0.70848 0.72458 0.73614 0.74197 0.77309 0.78511 0.79907 0.80482 0.81710 0.82150 0.83081 0.83986 0.86821 0.88328 0.88909 0.90270 0.91730 0.91914 0.92240 0.94253 0.95194 0.97207 0.98206 0.99960 1.00067 1.01123 1.02329 1.02639 1.03493 1.06491 1.07983 1.08432 1.09726 1.10569 1.11098 1.12687 1.14333 1.16828 1.18233 1.20097 1.20394 1.21201 1.21939 1.23516 1.25630 1.25766 1.28227 1.30228 1.30855 1.33690 1.35364 1.36681 1.38217 1.39843 1.40255 1.42842 1.45002 1.47789 1.49604 1.51673 1.52174 1.53494 1.55239 1.56464 1.57575 1.60735 1.63992 1.68105 1.70783 1.76829 1.79386 1.80240 1.85119 1.90281 1.93784 1.95831 1.98758 2.00951 2.06597 2.11016 2.12997 2.19142 2.24541 2.29142 2.65600 2.66945 2.70358 2.70989 2.73556 2.76142 2.79493 2.83519 2.85521 2.87666 2.91994 2.99748 3.07695 3.09931 3.13818 3.14638 3.17846 3.19395 3.21083 3.24814 3.27460 3.28070 3.31647 3.34232 3.35394 3.36866 3.38222 3.39931 3.41616 3.42922 3.43267 3.44721 3.45667 3.47133 3.47567 3.48600 3.50232 3.50973 3.52989 3.54732 3.58125 3.59481 3.77303 3.80089 3.83088 3.84971 3.86811 3.93787 3.99212 4.02098 4.03474 4.04912 4.09650 4.12648 4.13700 4.15519 4.15955 4.19849 4.25674 4.26980 4.31152 4.32818 4.34842 4.36747 4.40043 4.40967 4.61514 4.62120 4.63896 4.64721 4.69790 4.73898 4.80060 4.81680 4.83249 4.86135 4.87278 4.87853 5.02731 5.04126 5.05544 5.08532 5.09188 5.09751 5.14279 5.16208 5.16684 5.19145 5.21356 5.22463 5.25482 5.26698 5.27038 5.28385 5.30746 5.31291 5.32247 5.33633 5.35286 5.36409 5.38518 5.39650 5.41569 5.42383 5.45374 5.46740 5.47520 5.48606 5.50294 5.52470 5.54802 5.57950 5.59167 5.60619 5.61526 5.61864 5.65084 5.72311 5.74552 5.75099 5.76215 5.76570 5.77996 5.80169 5.82133 5.86828 6.90554 6.93829 6.95365 6.97140 7.00508 7.01684 7.02922 7.03682 7.06294 7.07411 7.09255 7.13947 14.33853 14.34023 14.34336 14.35892 14.36748 14.38602 14.39545 14.40667 14.41126 14.42330 14.43321 14.43758 14.45040 14.45674 14.46546 14.47261 14.48996 14.50923 14.65314 14.66158 14.67177 14.68324 14.70108 14.70612 15.03655 15.05048 15.06075 15.07683 15.08965 15.10156 49.98974 49.99743 50.00536 50.02789 50.03955 50.07228 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.660440 0.232670 0.406223 0.261955 0.301739 0.257157 -0.604386 0.349213 -0.649496 0.228633 0.280918 0.401044 -0.577392 0.275559 -0.652631 0.410944 -0.682072 0.420362 -0.00000 1.4364 -0.9613 -0.8553 1.9285 -34.6376 -29.0521 -47.1936 2.0180 -3.6773 -4.4289 2.3235 7.9090 -10.2325 2.0180 -3.6773 -4.4289 -13.2362 2.1518 -0.6806 10.1469 -19.6901 -18.2149 10.0712 -1.0304 4.6243 -3.1251 -637.8545 -183.2978 -315.1741 50.2890 -53.5585 -12.8568 -23.0154 -6.1503 -20.3078 -170.3964 -164.7854 -95.1279 -2.3360 6.4816 -1.5571 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8637064 RMSD=1.587e-09 Dipole=0.636381,-0.1187511,0.3956783 Quadrupole=2.5136521,-7.9654696,5.4518175,0.4153514,-2.5424294,3.4503241 PG=C01 [X(H12O6)] 0 -2.7103759823 -0.9710488111 0.0092754727 0 -3.4215230574 -1.2777483074 0.5773000147 0 -1.8896970574 -1.4314013541 0.2929810247 0 0.765940678 1.2101900086 2.548278472 0 0.1345548268 -1.0128068297 1.1587012852 0 0.5988698705 -0.189053512 -2.6723749033 0 -1.2058609483 1.2944950645 -0.4976268809 0 -1.9324673866 0.6620087384 -0.3294035897 0 2.6728653021 0.8065720093 -0.0935767888 0 3.4250830533 0.210308552 -0.0383997655 0 -0.7475135803 1.3740765723 0.3555674129 0 2.1123805341 0.4786313993 -0.8298259728 0 -0.1430790445 -1.7436880876 0.5805248836 0 0.2376591761 -1.5108829688 -0.281739784 0 0.6309036091 0.8220468882 1.6791300548 0 1.4804357267 0.9062118999 1.1866852417 0 0.6780688371 -0.121363069 -1.716497678 0 -0.0732504583 0.4557362157 -1.3988773434