Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF25 gas EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.3161,.7992;-.0173,.8292,2.2164;-.4933,1.6413,2.0275;-.5967,.1296,1.8742; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071352/Gau-38782.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071352/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF25/ #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 7H2O-solo/ CONF25 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9578 0.9804 1.7559 0.9679 0.9818 0.9582 1.7338 0.9585 1.0124 1.9031 1.5525 0.9755 1.6947 1.8418 0.9884 0.9678 1.7062 0.9893 0.9582 0.9601 0.9707 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 3 3 6 5 6 6 6 8 8 10 4 4 12 10 10 14 14 14 17 12 12 20 7 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 3 6 9 9 7 8 10 21 10 21 21 12 17 17 14 15 15 17 18 18 20 21 21 19 107.0491 99.8094 118.3412 106.4773 163.2646 126.0354 104.3215 83.4094 107.5198 125.5378 106.5952 104.2867 102.6874 105.2578 108.3637 103.9807 104.164 100.0678 116.1294 105.7368 105.9502 104.8923 104.142 160.9383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 11 13 11 1 7 11 13 11 3 10 12 14 17 3 10 12 14 17 5 13 19 16 16 5 13 19 16 16 10 3 3 4 7 10 3 3 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 167.5224 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.9282 169.3629 167.5982 168.0775 177.6959 178.947 173.1641 177.7556 176.3249 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 9 5 5 5 6 6 8 8 21 21 6 8 10 4 4 12 12 4 4 17 17 10 10 15 15 12 20 1 1 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 19 19 5 5 6 6 7 7 7 13 13 13 13 13 13 21 21 21 16 16 16 16 19 19 19 19 16 16 16 16 21 21 6 9 7 7 8 10 21 14 15 14 15 14 15 19 19 19 14 18 14 18 20 21 20 21 17 18 17 18 7 7 154.4742 41.6469 35.3935 159.0036 -179.3966 -54.6511 50.8485 119.4105 10.1131 -104.9094 145.7931 33.5921 -75.7054 -24.5265 -154.7093 78.4998 -33.928 -152.3744 73.2805 -45.1658 -43.8047 64.3466 -148.6497 -40.4984 -66.4387 44.5386 40.5535 151.5308 -67.2284 43.8869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 245 A 238 A 364 245 395.6400291794 21 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= 238 RedAO= T EigKep= 2.78D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 40 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00109 0.00122 0.00235 0.00275 0.00319 0.00830 0.01049 0.01279 0.01603 0.01663 0.01783 0.02147 0.02493 0.02819 0.03096 0.03246 0.03663 0.04163 0.04402 0.04781 0.05707 0.05926 0.06343 0.06528 0.07059 0.07157 0.07338 0.07736 0.08243 0.09324 0.09675 0.10107 0.11073 0.11717 0.11865 0.12249 0.13659 0.16100 0.19198 0.20552 0.43798 0.45214 0.48459 0.49803 0.50725 0.51849 0.52207 0.53465 0.53920 0.55484 0.55827 0.55876 0.55930 0.58383 0.59672 2.11919 -2.35860440e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.81738 1.85354 3.41959 1.83428 1.85947 1.81683 3.34139 1.81662 1.90168 3.69235 3.04984 1.84831 3.28096 3.51081 1.85592 1.83700 3.36396 1.86693 1.81447 1.82433 1.83787 1.86842 1.80019 2.18500 1.87028 2.75880 2.23629 1.82498 1.38684 1.87580 2.23114 1.83256 1.80802 1.81661 1.92305 1.96099 1.83070 1.82288 1.74760 2.33588 1.87511 1.87035 1.85039 1.80100 2.70403 2.85673 2.97105 2.89685 2.83242 2.93418 3.04404 3.12142 3.04372 3.14708 2.95396 2.49685 0.39869 0.81792 -3.13094 3.00893 -1.06200 0.73433 2.16325 0.22268 -1.70568 2.63693 0.74900 -1.19157 -0.42802 -2.70733 1.35941 -0.70916 3.11245 1.17427 -1.28730 -0.56039 1.31464 -2.42137 -0.54634 -1.08727 1.04920 0.79313 2.92960 -1.32728 0.63615 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00020 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00005 0.00002 0.00000 -0.00016 -0.00013 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00007 0.00002 -0.00003 -0.00001 -0.00006 0.00001 0.00000 -0.00008 0.00011 0.00005 0.00000 -0.00000 -0.00018 -0.00006 -0.00001 0.00001 0.00002 -0.00037 -0.00008 -0.00002 0.00005 -0.00000 0.00000 0.00013 -0.00006 -0.00006 0.00001 -0.00001 -0.00001 -0.00002 0.00011 -0.00010 0.00011 0.00008 0.00015 0.00009 0.00005 0.00009 -0.00007 -0.00002 -0.00006 -0.00004 -0.00019 -0.00017 -0.00006 -0.00004 -0.00015 -0.00011 -0.00014 0.00028 0.00084 0.00024 0.00080 -0.00017 -0.00016 -0.00013 -0.00012 -0.00018 -0.00066 -0.00020 -0.00068 0.00021 0.00020 0.00000 -0.00000 0.00005 -0.00000 -0.00000 0.00000 0.00007 0.00001 -0.00001 -0.00009 0.00012 -0.00000 0.00008 -0.00000 0.00000 -0.00001 -0.00004 -0.00000 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00010 0.00000 0.00009 0.00000 0.00000 -0.00008 0.00001 -0.00002 0.00011 0.00005 -0.00005 0.00002 0.00001 0.00004 0.00012 -0.00004 -0.00000 0.00002 -0.00001 0.00021 -0.00001 -0.00010 -0.00015 0.00000 -0.00008 -0.00006 -0.00002 -0.00009 -0.00000 0.00005 -0.00017 -0.00023 0.00021 0.00024 -0.00034 -0.00024 -0.00024 0.00011 0.00011 0.00019 0.00019 0.00010 0.00011 -0.00005 -0.00002 0.00004 0.00011 -0.00003 0.00015 0.00001 -0.00000 -0.00003 -0.00008 -0.00011 -0.00013 -0.00005 -0.00011 -0.00002 -0.00004 -0.00004 -0.00000 -0.00000 -0.00015 -0.00001 0.00000 -0.00000 0.00006 0.00001 -0.00003 -0.00004 0.00015 -0.00000 -0.00007 -0.00013 -0.00000 -0.00002 -0.00003 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00006 0.00003 -0.00001 -0.00011 -0.00006 0.00010 0.00000 -0.00008 0.00003 0.00006 -0.00002 0.00011 -0.00014 -0.00010 0.00001 0.00002 0.00006 -0.00025 -0.00011 -0.00003 0.00007 -0.00001 0.00021 0.00012 -0.00015 -0.00022 0.00001 -0.00008 -0.00006 -0.00004 0.00002 -0.00011 0.00016 -0.00009 -0.00008 0.00030 0.00029 -0.00025 -0.00031 -0.00026 0.00005 0.00008 -0.00001 0.00002 0.00004 0.00007 -0.00020 -0.00013 -0.00010 0.00039 0.00081 0.00038 0.00080 -0.00017 -0.00020 -0.00021 -0.00024 -0.00032 -0.00071 -0.00031 -0.00071 0.00017 0.00016 1.81737 1.85353 3.41944 1.83427 1.85948 1.81683 3.34144 1.81663 1.90165 3.69231 3.04999 1.84830 3.28089 3.51069 1.85592 1.83698 3.36393 1.86693 1.81448 1.82432 1.83787 1.86839 1.80013 2.18503 1.87027 2.75869 2.23622 1.82508 1.38684 1.87573 2.23117 1.83262 1.80801 1.81671 1.92291 1.96089 1.83071 1.82291 1.74766 2.33563 1.87500 1.87032 1.85046 1.80099 2.70424 2.85686 2.97090 2.89663 2.83243 2.93410 3.04397 3.12137 3.04374 3.14697 2.95412 2.49676 0.39861 0.81822 -3.13065 3.00868 -1.06231 0.73407 2.16330 0.22276 -1.70569 2.63695 0.74904 -1.19149 -0.42822 -2.70746 1.35931 -0.70877 3.11327 1.17466 -1.28650 -0.56056 1.31444 -2.42158 -0.54658 -1.08759 1.04849 0.79282 2.92890 -1.32711 0.63631 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.001099 0.000218 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.171663e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9617 0.9808 1.8096 0.9707 0.984 0.9614 1.7682 0.9613 1.0063 1.9539 1.6139 0.9781 1.7362 1.8578 0.9821 0.9721 1.7801 0.9879 0.9602 0.9654 0.9726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 3 3 6 5 6 6 6 8 8 10 4 4 12 10 10 14 14 14 17 12 12 20 7 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 3 6 9 9 7 8 10 21 10 21 21 12 17 17 14 15 15 17 18 18 20 21 21 19 107.0524 103.1435 125.1912 107.1591 158.0678 128.1297 104.5638 79.4603 107.4757 127.8349 104.9978 103.5921 104.0839 110.1825 112.3563 104.8916 104.4435 100.13 133.8362 107.436 107.1633 106.0198 103.1896 154.9295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 7 11 13 11 1 7 11 13 3 10 12 14 17 3 10 12 14 5 13 19 16 16 5 13 19 16 10 3 3 4 7 10 3 3 4 -1 -1 -1 -1 -1 -2 -2 -2 -2 163.6787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2287 165.977 162.2858 168.1161 174.4105 178.844 174.3923 180.3143 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 2 2 3 9 5 5 5 6 6 8 8 21 21 6 8 10 4 4 12 12 4 4 17 17 10 10 15 15 12 1 1 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 19 5 5 6 6 7 7 7 13 13 13 13 13 13 21 21 21 16 16 16 16 19 19 19 19 16 16 16 16 21 6 9 7 7 8 10 21 14 15 14 15 14 15 19 19 19 14 18 14 18 20 21 20 21 17 18 17 18 7 143.0592 22.8434 46.8633 -179.3895 172.3987 -60.8481 42.0738 123.9452 12.7588 -97.7286 151.085 42.9147 -68.2717 -24.5238 -155.1186 77.8886 -40.6318 178.3303 67.281 -73.7569 -32.1079 75.3232 -138.7342 -31.3031 -62.2962 60.1146 45.4432 167.8539 -76.0477 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187020972 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.11,1.1389,-1.7885;.2099,1.7093,-2.5514;-.6831,1.4467,-1.3012;1.5713,1.0144,-.4232;-2.0719,1.6566,-.2475;-2.1451,.7474,.1159;-1.7713,-.8318,.7261;-2.4063,-1.493,1.006;-2.9193,1.8587,-.6466;-1.1947,-1.2486,.0059;2.0767,.7448,.3569;1.443,.8256,1.0941;-.2664,-1.7067,-1.151;.6245,-1.9092,-.7739;-.1263,-.9024,-1.6708;2.1724,-1.8906,-.0562;2.2712,-.9215,.1167;2.246,-2.316,.7992;-.0173,.8292,2.2164;-.4932,1.6413,2.0275;-.5967,.1296,1.8742; 0.000000 0.957849 0.000000 0.980441 1.558660 0.000000 2.003688 2.620219 2.457676 0.000000 2.720959 3.243091 1.755908 3.703555 0.000000 2.977478 3.685885 2.152807 3.764755 0.981804 0.000000 3.707606 4.596197 3.238228 3.987806 2.688945 1.733823 0.000000 4.589937 5.454761 4.115150 4.914348 3.406293 2.424880 0.958468 0.000000 3.316464 3.666418 2.366179 4.574721 0.958199 1.554269 3.231304 3.772049 0.000000 3.259166 4.154783 3.038920 3.599466 3.045269 2.213450 1.012353 1.589879 3.613225 0.000000 2.936976 3.587994 3.295266 0.967855 4.290437 4.228656 4.174805 5.052306 5.216111 3.846900 0.000000 3.191231 3.948545 3.262440 1.534352 3.852907 3.719822 3.635087 4.494462 4.809008 3.527532 0.975464 0.000000 2.940255 3.722499 3.184345 3.363210 3.922719 3.340230 2.560054 3.045879 4.472637 1.552469 3.711249 3.791378 0.000000 3.253411 4.052798 3.640057 3.093013 4.501382 3.939529 3.025009 3.539309 5.174164 2.086638 3.229654 3.411409 0.988436 0.000000 2.058304 2.776670 2.442362 2.848260 3.515645 3.160653 2.907962 3.565397 4.058809 2.018083 3.417287 3.618407 0.967755 1.543274 0.000000 4.053584 4.799651 4.565240 2.989174 5.534704 5.062515 4.157587 4.716999 6.350657 3.428283 2.669252 3.038544 2.679525 1.706184 2.977741 0.000000 3.541973 4.276578 4.043161 2.128230 5.063815 4.721140 4.089188 4.795441 5.937493 3.483074 1.694732 2.166504 2.943269 2.116586 2.990527 0.989303 0.000000 4.816113 5.619253 5.210569 3.611315 5.960032 5.397555 4.283361 4.729053 6.797023 3.688817 3.097216 3.256008 3.238349 2.295485 3.704978 0.958215 1.552774 0.000000 4.018880 4.853721 3.632981 3.086364 3.313144 2.991041 2.838359 3.544681 4.204543 3.254163 2.801749 1.841779 4.222820 4.105141 4.256829 4.166144 3.565309 4.125972 0.000000 3.895928 4.633114 3.339836 3.265173 2.769143 2.679901 3.072983 3.811424 3.617139 3.595856 3.193642 2.299066 4.622054 4.658627 4.503612 4.890978 4.226323 4.967181 0.960066 0.000000 3.864335 4.767804 3.438801 3.280429 3.001533 2.422925 1.903117 2.580884 3.839032 2.397339 3.134925 2.292025 3.554261 3.558100 3.721957 3.933898 3.524055 3.901043 0.970709 1.522957 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.4353,-.6878,1.9619;.6225,-.9156,2.8733;1.2887,-.4434,1.5457;-.8256,.8095,1.5343;2.6175,-.0436,.4698;2.2162,-.2919,-.3912;1.0921,-.5555,-1.6847;1.2959,-.9376,-2.5397;3.4306,-.5449,.5453;.3578,-1.1144,-1.2683;-1.3697,1.436,1.0361;-.7622,1.8035,.3672;-.7128,-1.8961,-.4603;-1.5639,-1.3955,-.5053;-.4289,-1.7983,.4597;-2.8463,-.2769,-.382;-2.4166,.4179,.1761;-3.1019,.1633,-1.1938;.5218,2.1165,-.9155;1.3457,2.2422,-.439;.6365,1.2647,-1.3668; 1.3730629 0.9741580 0.9329302 -19.14899 -19.14427 -19.14339 -19.12883 -19.11988 -19.11621 -19.10842 -1.04863 -1.03431 -1.03002 -1.02163 -1.01579 -1.00252 -0.99249 -0.57633 -0.55978 -0.55397 -0.53924 -0.53442 -0.52852 -0.52111 -0.45188 -0.43343 -0.42241 -0.40719 -0.39224 -0.39181 -0.36942 -0.34957 -0.34381 -0.33809 -0.32477 -0.32187 -0.31346 -0.30277 -0.01157 0.02503 0.03033 0.04440 0.05452 0.09059 0.09869 0.10229 0.11241 0.12170 0.13450 0.13958 0.15158 0.15463 0.15930 0.16388 0.18187 0.18699 0.19667 0.20075 0.20564 0.21181 0.22304 0.23513 0.23659 0.24200 0.25386 0.25823 0.26071 0.26307 0.27643 0.28464 0.29169 0.30347 0.30793 0.32200 0.33085 0.38975 0.41192 0.42121 0.43936 0.47176 0.49374 0.49698 0.51377 0.52805 0.53655 0.54729 0.55864 0.56360 0.57806 0.59841 0.60927 0.63077 0.63901 0.65560 0.89288 0.91697 0.94534 0.95725 0.96472 0.97583 0.98692 1.00769 1.01497 1.02450 1.03414 1.03600 1.04396 1.06010 1.06140 1.06924 1.07443 1.08906 1.09104 1.10041 1.11217 1.19008 1.23391 1.24083 1.26689 1.28311 1.29327 1.29807 1.30942 1.32426 1.35001 1.35648 1.36547 1.40972 1.42897 1.43953 1.45547 1.46433 1.50299 1.52004 1.54947 1.55437 1.56997 1.58806 1.61381 1.62461 1.63899 1.66330 1.67927 1.72112 1.74626 1.76056 1.76907 1.77793 1.81723 1.83910 2.00671 2.02465 2.03304 2.03830 2.04080 2.13755 2.18928 2.21880 2.28775 2.30978 2.32902 2.36346 2.41268 2.43766 2.47982 2.50341 2.51369 2.55383 2.58247 2.64941 2.65823 2.67602 2.69240 2.70206 2.76491 2.78389 2.82949 2.84013 3.05142 3.06328 3.07869 3.10415 3.11124 3.12200 3.13383 3.14019 3.14492 3.15116 3.16241 3.18606 3.19628 3.21393 3.28464 3.30719 3.31682 3.32599 3.35059 3.35794 3.37090 3.64606 3.66941 3.69331 3.70779 3.71177 3.75261 3.78723 3.88519 3.89440 3.89665 3.90543 3.92326 3.93834 3.94600 4.96266 4.97480 4.99293 5.00172 5.01293 5.02454 5.06062 5.35476 5.37593 5.38681 5.40119 5.41950 5.47393 5.49485 5.62955 5.65479 5.66860 5.67760 5.69378 5.71379 5.72585 49.86326 49.88378 49.89540 49.90763 49.92682 49.94250 49.96878 1-A. 4.6797 -1.7276 -0.4494 5.0086 -43.4153 -56.4157 -36.2695 -4.7424 5.0813 -1.9405 1.9515 -11.0489 9.0973 -4.7424 5.0813 -1.9405 49.0012 -1.4200 4.6678 16.9921 -4.9250 -14.9132 9.7443 -22.1560 6.8148 7.3123 -759.8566 -560.9646 -294.9283 -70.3952 59.2861 6.1194 2.2950 11.4294 -5.5256 -218.1040 -175.6016 -161.5399 -20.3919 7.4322 -14.6896 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2442,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; 0.000000 0.961714 0.000000 0.980849 1.562112 0.000000 1.991533 2.639680 2.472650 0.000000 2.761783 3.323425 1.809570 3.712673 0.000000 3.052858 3.765619 2.247791 3.859831 0.983991 0.000000 3.780809 4.657487 3.341454 4.089261 2.706036 1.768185 0.000000 4.669180 5.517549 4.231432 5.009563 3.461262 2.479849 0.961316 0.000000 3.461032 3.847966 2.490815 4.617683 0.961425 1.565499 3.308925 3.899465 0.000000 3.318213 4.189909 3.123697 3.667253 3.056699 2.243669 1.006328 1.586773 3.741825 0.000000 2.921202 3.609391 3.302545 0.970659 4.264350 4.297253 4.251058 5.120227 5.206466 3.886972 0.000000 3.150619 3.948415 3.242955 1.531355 3.780161 3.760826 3.709026 4.568158 4.724186 3.561318 0.978081 0.000000 2.881935 3.618665 3.166996 3.297841 3.914389 3.372757 2.611103 3.117199 4.635554 1.613905 3.639216 3.735499 0.000000 3.262247 4.013072 3.694962 3.108952 4.551490 4.041915 3.131548 3.635016 5.361562 2.185180 3.239991 3.455978 0.982109 0.000000 1.966095 2.653282 2.390142 2.717500 3.495735 3.186862 2.957208 3.641712 4.223211 2.087111 3.283088 3.488078 0.972097 1.544593 0.000000 4.071232 4.768781 4.651904 3.007524 5.644120 5.263555 4.390539 4.942043 6.555924 3.625059 2.699746 3.162063 2.732058 1.780132 2.971786 0.000000 3.607895 4.326978 4.154268 2.185590 5.156882 4.900454 4.269743 4.956941 6.100794 3.632434 1.736211 2.267783 2.970630 2.182548 2.977071 0.987935 0.000000 4.986768 5.703093 5.520247 3.751413 6.383319 5.948617 4.909481 5.362376 7.306053 4.225734 3.246898 3.618039 3.510742 2.541347 3.873722 0.960177 1.570487 0.000000 3.874773 4.738546 3.479134 3.053454 3.033891 2.862754 2.864639 3.611253 3.860616 3.244573 2.813724 1.857842 4.179918 4.196147 4.111297 4.424583 3.746196 4.798940 0.000000 3.623340 4.396123 3.040796 3.183872 2.346722 2.427856 3.015686 3.808154 3.099625 3.478009 3.196992 2.332829 4.444125 4.631352 4.218501 5.054892 4.349528 5.545102 0.965392 0.000000 3.843918 4.767538 3.428154 3.320585 2.859354 2.383343 1.953908 2.654462 3.670366 2.418290 3.170206 2.322656 3.572107 3.679407 3.672964 4.196202 3.705234 4.584709 0.972560 1.518658 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2625,.2522,2.0531;.3475,.3677,3.0041;1.1688,.2731,1.6787;-.8859,1.4216,.9218;2.5764,.1339,.55;2.2765,-.5417,-.0994;1.1968,-1.3565,-1.2383;1.3963,-2.0948,-1.8208;3.4727,-.0991,.8082;.3955,-1.6146,-.6869;-1.3427,1.7631,.1364;-.6409,1.7896,-.5443;-.8057,-1.8287,.3695;-1.657,-1.4603,.0468;-.5723,-1.2697,1.1298;-2.9773,-.3315,-.3423;-2.5031,.53,-.2472;-3.5829,-.2463,-1.0825;.8716,1.4696,-1.5746;1.639,1.6176,-1.0078;.8924,.5098,-1.7301; 1.4236199 0.9428530 0.8995159 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 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= 238 RedAO= T EigKep= 3.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.84113171e+00 -6.79684406e-01 -1.76826189e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.003130956 -0.004710797 0.002445383 0.000439359 0.002136034 -0.003027405 -0.002164559 0.002049041 0.000266667 -0.002153693 0.001615385 -0.002813367 0.003390474 0.001215463 0.000448618 -0.001420787 -0.002159172 0.001369614 0.001116930 0.002596227 0.001757136 -0.002101439 -0.002045582 0.001171379 -0.003337529 0.001347552 -0.000852134 -0.000669891 -0.001294629 -0.000341008 0.002840312 -0.000654247 -0.000316335 -0.001343465 0.000798679 0.002129749 -0.000199667 -0.001046417 -0.000367152 0.000681518 -0.000747720 -0.000815934 0.000824799 0.002808699 -0.002276203 -0.000458593 -0.001542502 -0.002443344 0.001015861 0.001111162 0.001222024 0.001764169 -0.002081367 0.002828061 0.004025019 -0.000372990 0.000442291 -0.002350541 0.003311772 0.000204588 -0.003029233 -0.002334591 -0.001032628 0.004710797 0.001966070 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.323235959908 -535.323236329725 -0.000000369816 -535.323236330763 -0.000000001039 -535.323236334161 -0.000000003398 -535.323236334430 -0.000000000269 -535.323236334428 0.000000000002 -535.323236334 6 5.336069939257e+02 -2.053928542398e+03 5.912367498749e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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) PT6908.600S Mon Apr 24 08:34:52 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.719069 0.299735 0.389361 0.331568 -0.676943 0.385318 -0.787200 0.306974 0.286291 0.417252 -0.677539 0.393146 -0.649658 0.419689 0.302160 -0.679407 0.397213 0.259919 -0.609293 0.264221 0.346264 -0.00000 -19.15346 -19.14892 -19.14227 -19.12136 -19.11522 -19.11229 -19.10353 -1.04825 -1.03456 -1.02880 -1.01292 -1.00863 -0.99707 -0.98702 -0.57755 -0.56060 -0.55274 -0.53433 -0.52792 -0.52280 -0.51295 -0.44918 -0.43140 -0.42310 -0.40476 -0.38917 -0.38474 -0.36159 -0.35095 -0.34248 -0.33996 -0.32027 -0.31458 -0.30771 -0.29975 -0.01070 0.02459 0.03060 0.04632 0.06176 0.09479 0.10123 0.10319 0.11095 0.11334 0.13589 0.14059 0.15303 0.15999 0.16596 0.17032 0.18213 0.18571 0.19866 0.20127 0.20962 0.21565 0.22689 0.23495 0.24085 0.24198 0.25222 0.25470 0.25799 0.26445 0.27375 0.28258 0.28472 0.28942 0.30232 0.31350 0.35117 0.35691 0.41184 0.42866 0.43203 0.48250 0.50043 0.50404 0.51367 0.52764 0.53521 0.55262 0.55607 0.56820 0.58053 0.59315 0.61937 0.62379 0.63414 0.65668 0.89142 0.92111 0.94034 0.96098 0.97639 0.98097 0.98573 0.99666 1.01290 1.01510 1.02645 1.03413 1.04366 1.05050 1.05420 1.06927 1.07557 1.08630 1.09747 1.11314 1.12234 1.18826 1.24064 1.25098 1.27776 1.28140 1.28597 1.30356 1.31556 1.33885 1.34306 1.35423 1.37201 1.39599 1.41224 1.44163 1.45628 1.47201 1.48002 1.50540 1.52873 1.56265 1.57456 1.58808 1.60241 1.63217 1.66124 1.66582 1.68946 1.72799 1.74318 1.75210 1.78784 1.79646 1.83245 1.85451 2.00581 2.01381 2.02895 2.03519 2.05823 2.16264 2.18317 2.23117 2.28523 2.30286 2.31588 2.32881 2.38748 2.39935 2.45206 2.46462 2.47741 2.49458 2.57399 2.62660 2.63987 2.66416 2.68329 2.70248 2.74439 2.77126 2.82240 2.83868 3.04981 3.06704 3.07447 3.10180 3.11913 3.12498 3.12781 3.13592 3.13672 3.15108 3.15810 3.17941 3.19295 3.20519 3.28591 3.30222 3.31592 3.32447 3.35939 3.36971 3.37764 3.66876 3.67480 3.68178 3.70614 3.71335 3.75351 3.76741 3.87945 3.88414 3.89565 3.90421 3.92550 3.94304 3.94792 4.96265 4.96852 4.98506 4.99542 5.00418 5.03126 5.05780 5.35459 5.38327 5.38727 5.39569 5.42365 5.46657 5.49730 5.62505 5.63733 5.65062 5.66337 5.67394 5.68785 5.71034 49.87194 49.87665 49.88983 49.90449 49.92272 49.93807 49.95689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.704057 0.299941 0.376122 0.320778 -0.686174 0.369256 -0.774110 0.310770 0.306652 0.418621 -0.664539 0.388425 -0.646156 0.389386 0.318049 -0.692615 0.388359 0.276579 -0.601768 0.275304 0.331176 -0.00000 1.62103441e+00 -7.52915436e-01 3.76951033e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1203 -1.9137 0.9581 4.6429 -37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953 5.8904 -11.1650 5.2746 -2.6649 7.4871 7.5953 35.6555 -11.9534 31.7833 19.0283 -8.1312 -13.0402 0.8250 -10.9115 -8.2566 5.7935 -678.4064 -521.3260 -316.9940 -20.5285 112.4263 -2.7622 42.1414 23.8792 51.6839 -235.6201 -179.1899 -144.8932 8.5983 -3.6074 -16.8105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232363 6.087E-9 7.158E-6 2.2422215,0.7715884,-3.01381,-4.1105837,0.0092167,-9.7097934 C01 [X(H14O7)] -1.7156605 0.4186216 -0.4668954 -0.000001711 0.000001980 0.000000320 -0.000003298 0.000002243 -0.000001701 -0.000000131 0.000001236 -0.000002353 -0.000002432 0.000007716 0.000010126 0.000008060 0.000000351 0.000001097 -0.000014703 -0.000005011 -0.000002958 0.000011627 0.000003765 -0.000006985 -0.000004282 -0.000003304 -0.000001407 -0.000000006 0.000003319 0.000002855 -0.000011792 -0.000004790 0.000021512 -0.000000818 -0.000008422 -0.000007565 0.000001482 0.000003261 0.000003036 0.000007098 0.000006361 -0.000020361 0.000002966 -0.000004897 0.000006545 -0.000000586 -0.000007061 0.000001968 -0.000012862 0.000004544 -0.000017554 0.000011446 -0.000002376 0.000007661 0.000001265 -0.000000859 0.000009037 0.000004131 -0.000008425 0.000005155 -0.000000477 0.000000561 -0.000002548 0.000005022 0.000009807 -0.000005880 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2441,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF25 gas EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2442,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; Optimization 7H2O-solo/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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/7H2O/7H2O-solo/gas/CONF25/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 3 4 5 5 6 7 7 7 10 11 11 12 13 13 14 16 16 19 19 2 3 5 11 6 9 7 8 10 21 13 12 17 19 14 15 16 17 18 20 21 0.9617 0.9808 1.8096 0.9707 0.984 0.9614 1.7682 0.9613 1.0063 1.9539 1.6139 0.9781 1.7362 1.8578 0.9821 0.9721 1.7801 0.9879 0.9602 0.9654 0.9726 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 3 3 6 5 6 6 6 8 8 10 4 4 12 10 10 14 14 14 17 12 12 20 7 1 5 5 5 6 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 21 3 6 9 9 7 8 10 21 10 21 21 12 17 17 14 15 15 17 18 18 20 21 21 19 107.0524 103.1435 125.1912 107.1591 158.0678 128.1297 104.5638 79.4603 107.4757 127.8349 104.9978 103.5921 104.0839 110.1825 112.3563 104.8916 104.4435 100.13 133.8362 107.436 107.1633 106.0198 103.1896 154.9295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 7 11 13 11 1 7 11 13 11 3 10 12 14 17 3 10 12 14 17 5 13 19 16 16 5 13 19 16 16 10 3 3 4 7 10 3 3 4 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 163.6787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2287 165.977 162.2858 168.1161 174.4105 178.844 174.3923 180.3143 169.2492 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 2 2 3 9 5 5 5 6 6 8 8 21 21 6 8 10 4 4 12 12 4 4 17 17 10 10 15 15 12 20 1 1 5 5 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 13 13 13 13 19 19 5 5 6 6 7 7 7 13 13 13 13 13 13 21 21 21 16 16 16 16 19 19 19 19 16 16 16 16 21 21 6 9 7 7 8 10 21 14 15 14 15 14 15 19 19 19 14 18 14 18 20 21 20 21 17 18 17 18 7 7 143.0592 22.8434 46.8633 -179.3895 172.3987 -60.8481 42.0738 123.9452 12.7588 -97.7286 151.085 42.9147 -68.2717 -24.5238 -155.1186 77.8886 -40.6318 178.3303 67.281 -73.7569 -32.1079 75.3232 -138.7342 -31.3031 -62.2962 60.1146 45.4432 167.8539 -76.0477 36.4486 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00061 0.00092 0.00151 0.00186 0.00262 0.00408 0.00469 0.00550 0.00727 0.00921 0.01000 0.01084 0.01221 0.01244 0.01342 0.01383 0.01577 0.01594 0.01689 0.01865 0.02005 0.02070 0.02267 0.02353 0.02470 0.02533 0.02668 0.03041 0.03195 0.03772 0.04871 0.05291 0.05993 0.06386 0.07353 0.07931 0.08307 0.08527 0.12792 0.15702 0.38640 0.39340 0.44039 0.45614 0.46923 0.47763 0.48310 0.49264 0.50015 0.51972 0.52686 0.54162 0.54248 0.54316 0.54610 1.06904 Angle between quadratic step and forces= 80.35 degrees. 1 2 0.00080856 0.00000086 0.00000096 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 1.81738 1.85354 3.41959 1.83428 1.85947 1.81683 3.34139 1.81662 1.90168 3.69235 3.04984 1.84831 3.28096 3.51081 1.85592 1.83700 3.36396 1.86693 1.81447 1.82433 1.83787 1.86842 1.80019 2.18500 1.87028 2.75880 2.23629 1.82498 1.38684 1.87580 2.23114 1.83256 1.80802 1.81661 1.92305 1.96099 1.83070 1.82288 1.74760 2.33588 1.87511 1.87035 1.85039 1.80100 2.70403 2.85673 2.97105 2.89685 2.83242 2.93418 3.04404 3.12142 3.04372 3.14708 2.95396 2.49685 0.39869 0.81792 -3.13094 3.00893 -1.06200 0.73433 2.16325 0.22268 -1.70568 2.63693 0.74900 -1.19157 -0.42802 -2.70733 1.35941 -0.70916 3.11245 1.17427 -1.28730 -0.56039 1.31464 -2.42137 -0.54634 -1.08727 1.04920 0.79313 2.92960 -1.32728 0.63615 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 -0.00001 -0.00001 0.00000 0.00037 0.00001 -0.00010 0.00046 0.00065 0.00000 0.00018 -0.00007 0.00003 -0.00003 -0.00011 -0.00000 0.00003 0.00002 -0.00002 -0.00005 0.00021 0.00039 0.00008 -0.00081 -0.00021 0.00034 0.00001 -0.00004 0.00018 -0.00025 -0.00006 0.00053 -0.00019 -0.00031 -0.00004 0.00003 -0.00004 -0.00145 -0.00018 -0.00021 -0.00002 -0.00011 0.00023 0.00009 -0.00025 -0.00037 0.00040 -0.00020 -0.00021 -0.00012 -0.00022 -0.00009 0.00022 -0.00116 -0.00190 0.00096 0.00162 -0.00086 -0.00071 -0.00102 0.00002 0.00018 0.00002 0.00018 0.00003 0.00019 0.00056 0.00075 0.00094 0.00062 0.00285 0.00072 0.00295 0.00052 0.00027 0.00010 -0.00015 -0.00084 -0.00244 -0.00084 -0.00243 -0.00102 -0.00130 0.00000 -0.00002 0.00014 -0.00001 -0.00001 0.00000 0.00037 0.00001 -0.00010 0.00046 0.00065 0.00000 0.00018 -0.00007 0.00003 -0.00003 -0.00011 -0.00000 0.00003 0.00002 -0.00002 -0.00005 0.00021 0.00039 0.00008 -0.00081 -0.00021 0.00034 0.00001 -0.00004 0.00018 -0.00025 -0.00006 0.00053 -0.00019 -0.00031 -0.00004 0.00003 -0.00004 -0.00145 -0.00018 -0.00021 -0.00002 -0.00011 0.00023 0.00009 -0.00025 -0.00037 0.00040 -0.00019 -0.00021 -0.00012 -0.00022 -0.00009 0.00022 -0.00116 -0.00190 0.00096 0.00162 -0.00086 -0.00071 -0.00102 0.00002 0.00018 0.00002 0.00018 0.00003 0.00019 0.00056 0.00075 0.00094 0.00062 0.00285 0.00072 0.00295 0.00052 0.00027 0.00010 -0.00015 -0.00084 -0.00244 -0.00084 -0.00243 -0.00102 -0.00130 1.81738 1.85351 3.41973 1.83426 1.85947 1.81683 3.34175 1.81664 1.90159 3.69281 3.05049 1.84831 3.28115 3.51074 1.85595 1.83697 3.36385 1.86692 1.81450 1.82434 1.83785 1.86837 1.80041 2.18538 1.87036 2.75800 2.23608 1.82532 1.38685 1.87577 2.23132 1.83231 1.80796 1.81714 1.92285 1.96068 1.83066 1.82291 1.74756 2.33443 1.87493 1.87014 1.85038 1.80089 2.70426 2.85682 2.97080 2.89648 2.83283 2.93398 3.04383 3.12129 3.04350 3.14699 2.95418 2.49569 0.39679 0.81888 -3.12932 3.00806 -1.06271 0.73331 2.16328 0.22286 -1.70566 2.63711 0.74903 -1.19138 -0.42747 -2.70658 1.36036 -0.70853 3.11530 1.17500 -1.28435 -0.55986 1.31491 -2.42127 -0.54650 -1.08812 1.04676 0.79230 2.92717 -1.32830 0.63485 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000008 0.003814 0.000809 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.423353e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 393.7800664820 21 21 21 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) -0.0185042192 0.000000 0.961714 0.000000 0.980849 1.562112 0.000000 1.991533 2.639680 2.472650 0.000000 2.761783 3.323425 1.809570 3.712673 0.000000 3.052858 3.765619 2.247791 3.859831 0.983991 0.000000 3.780809 4.657487 3.341454 4.089261 2.706036 1.768185 0.000000 4.669180 5.517549 4.231432 5.009563 3.461262 2.479849 0.961316 0.000000 3.461032 3.847966 2.490815 4.617683 0.961425 1.565499 3.308925 3.899465 0.000000 3.318213 4.189909 3.123697 3.667253 3.056699 2.243669 1.006328 1.586773 3.741825 0.000000 2.921202 3.609391 3.302545 0.970659 4.264350 4.297253 4.251058 5.120227 5.206466 3.886972 0.000000 3.150619 3.948415 3.242955 1.531355 3.780161 3.760826 3.709026 4.568158 4.724186 3.561318 0.978081 0.000000 2.881935 3.618665 3.166996 3.297841 3.914389 3.372757 2.611103 3.117199 4.635554 1.613905 3.639216 3.735499 0.000000 3.262247 4.013072 3.694962 3.108952 4.551490 4.041915 3.131548 3.635016 5.361562 2.185180 3.239991 3.455978 0.982109 0.000000 1.966095 2.653282 2.390142 2.717500 3.495735 3.186862 2.957208 3.641712 4.223211 2.087111 3.283088 3.488078 0.972097 1.544593 0.000000 4.071232 4.768781 4.651904 3.007524 5.644120 5.263555 4.390539 4.942043 6.555924 3.625059 2.699746 3.162063 2.732058 1.780132 2.971786 0.000000 3.607895 4.326978 4.154268 2.185590 5.156882 4.900454 4.269743 4.956941 6.100794 3.632434 1.736211 2.267783 2.970630 2.182548 2.977071 0.987935 0.000000 4.986768 5.703093 5.520247 3.751413 6.383319 5.948617 4.909481 5.362376 7.306053 4.225734 3.246898 3.618039 3.510742 2.541347 3.873722 0.960177 1.570487 0.000000 3.874773 4.738546 3.479134 3.053454 3.033891 2.862754 2.864639 3.611253 3.860616 3.244573 2.813724 1.857842 4.179918 4.196147 4.111297 4.424583 3.746196 4.798940 0.000000 3.623340 4.396123 3.040796 3.183872 2.346722 2.427856 3.015686 3.808154 3.099625 3.478009 3.196992 2.332829 4.444125 4.631352 4.218501 5.054892 4.349528 5.545102 0.965392 0.000000 3.843918 4.767538 3.428154 3.320585 2.859354 2.383343 1.953908 2.654462 3.670366 2.418290 3.170206 2.322656 3.572107 3.679407 3.672964 4.196202 3.705234 4.584709 0.972560 1.518658 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2625,.2522,2.0531;.3475,.3677,3.0041;1.1688,.2731,1.6787;-.8859,1.4216,.9218;2.5764,.1339,.55;2.2765,-.5417,-.0994;1.1968,-1.3565,-1.2383;1.3963,-2.0948,-1.8208;3.4727,-.0991,.8082;.3955,-1.6146,-.6869;-1.3427,1.7631,.1364;-.6409,1.7896,-.5443;-.8057,-1.8287,.3695;-1.657,-1.4603,.0468;-.5723,-1.2697,1.1298;-2.9773,-.3315,-.3423;-2.5031,.53,-.2472;-3.5829,-.2463,-1.0825;.8716,1.4696,-1.5746;1.639,1.6176,-1.0078;.8924,.5098,-1.7301; 1.4236199 0.9428530 0.8995159 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= 238 RedAO= T EigKep= 3.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323236334429 -535.323236334 1 5.336069922803e+02 -2.053928521982e+03 5.912367311041e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6392 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068049. 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= 28441 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 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.13D+01 1.07D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.73D+00 2.07D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.54D-02 1.28D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.06D-05 6.52D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.86D-08 2.22D-05. 40 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.99D-11 6.72D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.37D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 358 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.518 0.338 58.228 0.521 1.398 59.853 75.144 0.575 68.358 1.614 2.498 72.195 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1684.800S Mon Apr 24 08:38:27 2023 -19.15346 -19.14892 -19.14227 -19.12136 -19.11522 -19.11229 -19.10353 -1.04825 -1.03456 -1.02880 -1.01292 -1.00863 -0.99707 -0.98702 -0.57755 -0.56060 -0.55274 -0.53433 -0.52792 -0.52280 -0.51295 -0.44918 -0.43140 -0.42310 -0.40476 -0.38917 -0.38474 -0.36159 -0.35095 -0.34248 -0.33996 -0.32027 -0.31458 -0.30771 -0.29975 -0.01070 0.02459 0.03060 0.04632 0.06176 0.09479 0.10123 0.10319 0.11095 0.11334 0.13589 0.14059 0.15303 0.15999 0.16596 0.17032 0.18213 0.18571 0.19866 0.20127 0.20962 0.21565 0.22689 0.23495 0.24085 0.24198 0.25222 0.25470 0.25799 0.26445 0.27375 0.28258 0.28472 0.28942 0.30232 0.31350 0.35117 0.35691 0.41184 0.42866 0.43203 0.48250 0.50043 0.50404 0.51367 0.52764 0.53521 0.55262 0.55607 0.56820 0.58053 0.59315 0.61937 0.62379 0.63414 0.65668 0.89142 0.92111 0.94034 0.96098 0.97639 0.98097 0.98573 0.99666 1.01290 1.01510 1.02645 1.03413 1.04366 1.05050 1.05420 1.06927 1.07557 1.08630 1.09747 1.11314 1.12234 1.18826 1.24064 1.25098 1.27776 1.28140 1.28597 1.30356 1.31556 1.33885 1.34306 1.35423 1.37201 1.39599 1.41224 1.44163 1.45628 1.47201 1.48002 1.50540 1.52873 1.56265 1.57456 1.58808 1.60241 1.63217 1.66124 1.66582 1.68946 1.72799 1.74318 1.75210 1.78784 1.79646 1.83245 1.85451 2.00581 2.01381 2.02895 2.03519 2.05823 2.16264 2.18317 2.23117 2.28523 2.30286 2.31588 2.32881 2.38748 2.39935 2.45206 2.46462 2.47741 2.49458 2.57399 2.62660 2.63987 2.66416 2.68329 2.70248 2.74439 2.77126 2.82240 2.83868 3.04981 3.06704 3.07447 3.10180 3.11913 3.12498 3.12781 3.13592 3.13672 3.15108 3.15810 3.17941 3.19295 3.20519 3.28591 3.30222 3.31592 3.32447 3.35939 3.36971 3.37764 3.66876 3.67480 3.68178 3.70614 3.71335 3.75351 3.76741 3.87945 3.88414 3.89565 3.90421 3.92550 3.94304 3.94792 4.96265 4.96852 4.98506 4.99542 5.00418 5.03126 5.05780 5.35460 5.38327 5.38727 5.39569 5.42365 5.46657 5.49730 5.62505 5.63733 5.65062 5.66337 5.67394 5.68785 5.71034 49.87194 49.87665 49.88983 49.90449 49.92272 49.93807 49.95689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.704057 0.299941 0.376122 0.320778 -0.686174 0.369256 -0.774110 0.310770 0.306652 0.418621 -0.664539 0.388425 -0.646156 0.389386 0.318049 -0.692615 0.388359 0.276579 -0.601768 0.275304 0.331176 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.027994 -0.010266 -0.044720 0.044665 0.061279 -0.027677 0.004713 0.00000 1.62103419e+00 -7.52915296e-01 3.76951105e-01 6.65177955e+01 3.38352191e-01 5.82281533e+01 5.21469479e-01 1.39830953e+00 5.98529818e+01 -2.8868 -0.0011 -0.0009 -0.0007 2.0777 4.1702 56.5749 62.5117 68.4755 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.5715 62.5109 68.4743 80.5206 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-0.252901 -0.582325 20 0.467188e+00 -0.330508 -0.761023 21 0.415979e+00 -0.380928 -0.877120 22 0.398374e+00 -0.399709 -0.920364 23 0.357614e+00 -0.446585 -1.028300 24 0.303746e+00 -0.517490 -1.191564 25 0.285630e+00 -0.544196 -1.253058 26 0.270176e+00 -0.568354 -1.308683 27 0.241860e+00 -0.616435 -1.419394 0.799583e+06 5.902864 13.591846 1 0.418578e+01 0.621776 1.431692 2 0.384012e+01 0.584344 1.345502 3 0.355380e+01 0.550693 1.268017 4 0.310586e+01 0.492182 1.133290 5 0.308330e+01 0.489016 1.126000 6 0.262034e+01 0.418357 0.963303 7 0.194331e+01 0.288542 0.664392 8 0.179960e+01 0.255177 0.587567 9 0.175090e+01 0.243261 0.560130 10 0.164562e+01 0.216329 0.498115 11 0.155993e+01 0.193106 0.444642 12 0.150674e+01 0.178039 0.409950 13 0.147036e+01 0.167425 0.385510 14 0.139145e+01 0.143466 0.330343 15 0.138027e+01 0.139965 0.322282 16 0.136291e+01 0.134466 0.309620 17 0.133877e+01 0.126707 0.291754 18 0.128676e+01 0.109498 0.252128 19 0.124969e+01 0.096802 0.222894 20 0.118430e+01 0.073461 0.169151 21 0.115041e+01 0.060854 0.140122 22 0.113930e+01 0.056637 0.130412 23 0.111473e+01 0.047168 0.108609 24 0.108503e+01 0.035442 0.081609 25 0.107583e+01 0.031745 0.073096 26 0.106833e+01 0.028704 0.066093 27 0.105542e+01 0.023427 0.053943 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.789850e+06 5.897545 13.579598 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1203 -1.9137 0.9581 4.6429 -37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953 5.8904 -11.1650 5.2746 -2.6649 7.4871 7.5953 35.6555 -11.9534 31.7833 19.0283 -8.1312 -13.0402 0.8250 -10.9115 -8.2566 5.7935 -678.4065 -521.3260 -316.9940 -20.5286 112.4263 -2.7622 42.1414 23.8792 51.6839 -235.6201 -179.1899 -144.8932 8.5983 -3.6074 -16.8105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3232363 1.333E-9 7.159E-6 0.1763876 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0.0502014 0.3575655 0.3358601 0.0969721 0.0503509 0.1242765 0.4125392 0.1008188 0.0424063 0.0742429 0.3757634 63.9380013|-3.4579947|62.0256051|-1.1857182|-1.0308971|58.6353242 -0.000001700 0.000001976 0.000000317 -0.000003296 0.000002245 -0.000001706 -0.000000143 0.000001240 -0.000002346 -0.000002428 0.000007715 0.000010130 0.000008054 0.000000358 0.000001096 -0.000014705 -0.000005014 -0.000002959 0.000011619 0.000003761 -0.000006984 -0.000004278 -0.000003300 -0.000001407 0.000000001 0.000003316 0.000002856 -0.000011790 -0.000004794 0.000021507 -0.000000830 -0.000008422 -0.000007563 0.000001490 0.000003261 0.000003030 0.000007143 0.000006382 -0.000020341 0.000002923 -0.000004889 0.000006521 -0.000000588 -0.000007092 0.000001975 -0.000012880 0.000004575 -0.000017560 0.000011452 -0.000002390 0.000007650 0.000001281 -0.000000871 0.000009056 0.000004121 -0.000008427 0.000005146 -0.000000472 0.000000552 -0.000002540 0.000005027 0.000009819 -0.000005876 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2441,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2442,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 393.7800664820 21 21 21 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) -0.0185042192 0.000000 0.961714 0.000000 0.980849 1.562112 0.000000 1.991533 2.639680 2.472650 0.000000 2.761783 3.323425 1.809570 3.712673 0.000000 3.052858 3.765619 2.247791 3.859831 0.983991 0.000000 3.780809 4.657487 3.341454 4.089261 2.706036 1.768185 0.000000 4.669180 5.517549 4.231432 5.009563 3.461262 2.479849 0.961316 0.000000 3.461032 3.847966 2.490815 4.617683 0.961425 1.565499 3.308925 3.899465 0.000000 3.318213 4.189909 3.123697 3.667253 3.056699 2.243669 1.006328 1.586773 3.741825 0.000000 2.921202 3.609391 3.302545 0.970659 4.264350 4.297253 4.251058 5.120227 5.206466 3.886972 0.000000 3.150619 3.948415 3.242955 1.531355 3.780161 3.760826 3.709026 4.568158 4.724186 3.561318 0.978081 0.000000 2.881935 3.618665 3.166996 3.297841 3.914389 3.372757 2.611103 3.117199 4.635554 1.613905 3.639216 3.735499 0.000000 3.262247 4.013072 3.694962 3.108952 4.551490 4.041915 3.131548 3.635016 5.361562 2.185180 3.239991 3.455978 0.982109 0.000000 1.966095 2.653282 2.390142 2.717500 3.495735 3.186862 2.957208 3.641712 4.223211 2.087111 3.283088 3.488078 0.972097 1.544593 0.000000 4.071232 4.768781 4.651904 3.007524 5.644120 5.263555 4.390539 4.942043 6.555924 3.625059 2.699746 3.162063 2.732058 1.780132 2.971786 0.000000 3.607895 4.326978 4.154268 2.185590 5.156882 4.900454 4.269743 4.956941 6.100794 3.632434 1.736211 2.267783 2.970630 2.182548 2.977071 0.987935 0.000000 4.986768 5.703093 5.520247 3.751413 6.383319 5.948617 4.909481 5.362376 7.306053 4.225734 3.246898 3.618039 3.510742 2.541347 3.873722 0.960177 1.570487 0.000000 3.874773 4.738546 3.479134 3.053454 3.033891 2.862754 2.864639 3.611253 3.860616 3.244573 2.813724 1.857842 4.179918 4.196147 4.111297 4.424583 3.746196 4.798940 0.000000 3.623340 4.396123 3.040796 3.183872 2.346722 2.427856 3.015686 3.808154 3.099625 3.478009 3.196992 2.332829 4.444125 4.631352 4.218501 5.054892 4.349528 5.545102 0.965392 0.000000 3.843918 4.767538 3.428154 3.320585 2.859354 2.383343 1.953908 2.654462 3.670366 2.418290 3.170206 2.322656 3.572107 3.679407 3.672964 4.196202 3.705234 4.584709 0.972560 1.518658 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2625,.2522,2.0531;.3475,.3677,3.0041;1.1688,.2731,1.6787;-.8859,1.4216,.9218;2.5764,.1339,.55;2.2765,-.5417,-.0994;1.1968,-1.3565,-1.2383;1.3963,-2.0948,-1.8208;3.4727,-.0991,.8082;.3955,-1.6146,-.6869;-1.3427,1.7631,.1364;-.6409,1.7896,-.5443;-.8057,-1.8287,.3695;-1.657,-1.4603,.0468;-.5723,-1.2697,1.1298;-2.9773,-.3315,-.3423;-2.5031,.53,-.2472;-3.5829,-.2463,-1.0825;.8716,1.4696,-1.5746;1.639,1.6176,-1.0078;.8924,.5098,-1.7301; 1.4236199 0.9428530 0.8995159 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= 238 RedAO= T EigKep= 3.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323236334428 -535.323236334 1 5.336069947795e+02 -2.053928522594e+03 5.912367292171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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. PT30.500S Mon Apr 24 08:38:31 2023 -19.15346 -19.14892 -19.14227 -19.12136 -19.11522 -19.11229 -19.10353 -1.04825 -1.03456 -1.02880 -1.01292 -1.00863 -0.99707 -0.98702 -0.57755 -0.56060 -0.55274 -0.53433 -0.52792 -0.52280 -0.51295 -0.44918 -0.43140 -0.42310 -0.40476 -0.38917 -0.38474 -0.36159 -0.35095 -0.34248 -0.33996 -0.32027 -0.31458 -0.30771 -0.29975 -0.01070 0.02459 0.03060 0.04632 0.06176 0.09479 0.10123 0.10319 0.11095 0.11334 0.13589 0.14059 0.15303 0.15999 0.16596 0.17032 0.18213 0.18571 0.19866 0.20127 0.20962 0.21565 0.22689 0.23495 0.24085 0.24198 0.25222 0.25470 0.25799 0.26445 0.27375 0.28258 0.28472 0.28942 0.30232 0.31350 0.35117 0.35691 0.41184 0.42866 0.43203 0.48250 0.50043 0.50404 0.51367 0.52764 0.53521 0.55262 0.55607 0.56820 0.58053 0.59315 0.61937 0.62379 0.63414 0.65668 0.89142 0.92111 0.94034 0.96098 0.97639 0.98097 0.98573 0.99666 1.01290 1.01510 1.02645 1.03413 1.04366 1.05050 1.05420 1.06927 1.07557 1.08630 1.09747 1.11314 1.12234 1.18826 1.24064 1.25098 1.27776 1.28140 1.28597 1.30356 1.31556 1.33885 1.34306 1.35423 1.37201 1.39599 1.41224 1.44163 1.45628 1.47201 1.48002 1.50540 1.52873 1.56265 1.57456 1.58808 1.60241 1.63217 1.66124 1.66582 1.68946 1.72799 1.74318 1.75210 1.78784 1.79646 1.83245 1.85451 2.00581 2.01381 2.02895 2.03519 2.05823 2.16264 2.18317 2.23117 2.28523 2.30286 2.31588 2.32881 2.38748 2.39935 2.45206 2.46462 2.47741 2.49458 2.57399 2.62660 2.63987 2.66416 2.68329 2.70248 2.74439 2.77126 2.82240 2.83868 3.04981 3.06704 3.07447 3.10180 3.11913 3.12498 3.12781 3.13592 3.13672 3.15108 3.15810 3.17941 3.19295 3.20519 3.28591 3.30222 3.31592 3.32447 3.35939 3.36971 3.37764 3.66876 3.67480 3.68178 3.70614 3.71335 3.75351 3.76741 3.87945 3.88414 3.89565 3.90421 3.92550 3.94304 3.94792 4.96265 4.96852 4.98506 4.99542 5.00418 5.03126 5.05780 5.35459 5.38327 5.38727 5.39569 5.42365 5.46657 5.49730 5.62505 5.63733 5.65062 5.66337 5.67394 5.68785 5.71034 49.87194 49.87665 49.88983 49.90449 49.92272 49.93807 49.95689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.704057 0.299941 0.376122 0.320778 -0.686174 0.369256 -0.774110 0.310770 0.306652 0.418621 -0.664539 0.388425 -0.646156 0.389386 0.318049 -0.692615 0.388359 0.276579 -0.601768 0.275304 0.331176 -0.00000 4.1203 -1.9137 0.9581 4.6429 -37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953 5.8904 -11.1650 5.2746 -2.6649 7.4871 7.5953 35.6555 -11.9534 31.7833 19.0283 -8.1312 -13.0402 0.8250 -10.9115 -8.2566 5.7935 -678.4064 -521.3260 -316.9940 -20.5285 112.4263 -2.7622 42.1414 23.8792 51.6839 -235.6201 -179.1899 -144.8932 8.5983 -3.6074 -16.8105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232363 RMSD=1.383e-09 Dipole=-1.7156603,0.4186216,-0.4668956 Quadrupole=2.2422225,0.7715877,-3.0138101,-4.110584,0.0092157,-9.7097934 PG=C01 [X(H14O7)] 0 0.1438826686 1.1085233031 -1.7563123448 0 0.2482815024 1.5985522296 -2.5772062628 0 -0.6563854969 1.4600541721 -1.3112717532 0 1.5854964447 0.9728381659 -0.3889999677 0 -2.0553995424 1.6694719732 -0.1828009426 0 -2.2335318943 0.7521262554 0.1253945233 0 -1.8853827001 -0.8649957058 0.7500437738 0 -2.5098097208 -1.5425580029 1.0241414155 0 -2.9023970488 2.0595933988 -0.416765084 0 -1.2759052494 -1.2759469702 0.0627644014 0 2.053555741 0.6985260154 0.4158926281 0 1.3915650095 0.8317797181 1.1234622388 0 -0.2441499722 -1.6737185546 -1.1127991096 0 0.6275516315 -1.9610632539 -0.7633595303 0 -0.0571475375 -0.8387668087 -1.574164888 0 2.2837072937 -1.9392795665 -0.1110233986 0 2.3439228063 -0.996731863 0.1787927058 0 2.7493554265 -2.4705413874 0.5392631698 0 -0.1783411454 0.9952860073 2.103378911 0 -0.6801360663 1.7243982581 1.7179191516 0 -0.7152308967 0.2150687096 1.8822819318 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2442,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 245 A 238 A 238 364 245 35 35 393.7800664820 21 21 21 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) -0.0185042192 0.000000 0.961714 0.000000 0.980849 1.562112 0.000000 1.991533 2.639680 2.472650 0.000000 2.761783 3.323425 1.809570 3.712673 0.000000 3.052858 3.765619 2.247791 3.859831 0.983991 0.000000 3.780809 4.657487 3.341454 4.089261 2.706036 1.768185 0.000000 4.669180 5.517549 4.231432 5.009563 3.461262 2.479849 0.961316 0.000000 3.461032 3.847966 2.490815 4.617683 0.961425 1.565499 3.308925 3.899465 0.000000 3.318213 4.189909 3.123697 3.667253 3.056699 2.243669 1.006328 1.586773 3.741825 0.000000 2.921202 3.609391 3.302545 0.970659 4.264350 4.297253 4.251058 5.120227 5.206466 3.886972 0.000000 3.150619 3.948415 3.242955 1.531355 3.780161 3.760826 3.709026 4.568158 4.724186 3.561318 0.978081 0.000000 2.881935 3.618665 3.166996 3.297841 3.914389 3.372757 2.611103 3.117199 4.635554 1.613905 3.639216 3.735499 0.000000 3.262247 4.013072 3.694962 3.108952 4.551490 4.041915 3.131548 3.635016 5.361562 2.185180 3.239991 3.455978 0.982109 0.000000 1.966095 2.653282 2.390142 2.717500 3.495735 3.186862 2.957208 3.641712 4.223211 2.087111 3.283088 3.488078 0.972097 1.544593 0.000000 4.071232 4.768781 4.651904 3.007524 5.644120 5.263555 4.390539 4.942043 6.555924 3.625059 2.699746 3.162063 2.732058 1.780132 2.971786 0.000000 3.607895 4.326978 4.154268 2.185590 5.156882 4.900454 4.269743 4.956941 6.100794 3.632434 1.736211 2.267783 2.970630 2.182548 2.977071 0.987935 0.000000 4.986768 5.703093 5.520247 3.751413 6.383319 5.948617 4.909481 5.362376 7.306053 4.225734 3.246898 3.618039 3.510742 2.541347 3.873722 0.960177 1.570487 0.000000 3.874773 4.738546 3.479134 3.053454 3.033891 2.862754 2.864639 3.611253 3.860616 3.244573 2.813724 1.857842 4.179918 4.196147 4.111297 4.424583 3.746196 4.798940 0.000000 3.623340 4.396123 3.040796 3.183872 2.346722 2.427856 3.015686 3.808154 3.099625 3.478009 3.196992 2.332829 4.444125 4.631352 4.218501 5.054892 4.349528 5.545102 0.965392 0.000000 3.843918 4.767538 3.428154 3.320585 2.859354 2.383343 1.953908 2.654462 3.670366 2.418290 3.170206 2.322656 3.572107 3.679407 3.672964 4.196202 3.705234 4.584709 0.972560 1.518658 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2625,.2522,2.0531;.3475,.3677,3.0041;1.1688,.2731,1.6787;-.8859,1.4216,.9218;2.5764,.1339,.55;2.2765,-.5417,-.0994;1.1968,-1.3565,-1.2383;1.3963,-2.0948,-1.8208;3.4727,-.0991,.8082;.3955,-1.6146,-.6869;-1.3427,1.7631,.1364;-.6409,1.7896,-.5443;-.8057,-1.8287,.3695;-1.657,-1.4603,.0468;-.5723,-1.2697,1.1298;-2.9773,-.3315,-.3423;-2.5031,.53,-.2472;-3.5829,-.2463,-1.0825;.8716,1.4696,-1.5746;1.639,1.6176,-1.0078;.8924,.5098,-1.7301; 1.4236199 0.9428530 0.8995159 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= 238 RedAO= T EigKep= 3.21D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.323236334428 -535.323236334 1 5.336069947795e+02 -2.053928522594e+03 5.912367292171e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 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 7.1417 173.61 0.0104 0.000 35 36 0.68946 -535.060785142 2 Singlet-A 7.3664 168.31 0.0203 0.000 32 36 -0.15225 34 36 0.67156 34 38 0.10293 3 Singlet-A 7.4393 166.66 0.0337 0.000 33 36 0.68777 4 Singlet-A 7.6742 161.56 0.0403 0.000 32 36 0.66685 32 38 0.10185 34 36 0.13356 5 Singlet-A 7.8962 157.02 0.0325 0.000 29 36 0.17305 30 36 0.17837 30 37 -0.12892 31 36 0.62847 6 Singlet-A 8.0085 154.82 0.0224 0.000 30 36 0.63987 31 36 -0.16983 31 37 -0.19349 7 Singlet-A 8.0987 153.09 0.0159 0.000 34 38 0.22885 34 39 0.20006 35 36 -0.10756 35 37 -0.36675 35 38 0.40227 35 39 0.21956 8 Singlet-A 8.1463 152.20 0.0191 0.000 29 36 0.21553 34 37 -0.13268 34 38 0.16401 34 39 0.11509 35 37 0.55586 35 38 0.17591 35 39 0.15840 9 Singlet-A 8.1625 151.89 0.0817 0.000 29 36 0.59519 30 37 0.12956 31 36 -0.16262 34 38 -0.11421 35 37 -0.16951 10 Singlet-A 8.3218 148.99 0.0142 0.000 32 37 -0.17547 34 37 0.57652 34 38 -0.14486 34 39 -0.11729 35 37 0.10683 35 38 0.25598 11 Singlet-A 8.3572 148.36 0.0405 0.000 32 37 -0.11254 34 37 0.29671 34 38 0.43617 34 39 0.18216 35 38 -0.37368 12 Singlet-A 8.5164 145.58 0.0016 0.000 33 37 0.67192 33 38 0.12333 13 Singlet-A 8.6012 144.15 0.0176 0.000 28 36 -0.20857 32 37 0.18528 32 38 -0.15800 33 38 0.43134 34 38 0.20808 35 38 0.19442 35 39 -0.31743 14 Singlet-A 8.6496 143.34 0.0176 0.000 28 36 -0.13322 32 37 0.44332 32 38 0.36238 34 37 0.19941 34 38 -0.18422 34 39 0.20205 15 Singlet-A 8.6751 142.92 0.0068 0.000 32 37 -0.40873 32 38 0.25944 33 38 0.42634 34 38 -0.16189 16 Singlet-A 8.7076 142.39 0.0198 0.000 28 36 -0.22781 32 38 -0.22472 33 38 0.16360 34 39 -0.16515 35 38 -0.16431 35 39 0.51668 35 40 -0.13429 17 Singlet-A 8.7602 141.53 0.0077 0.000 28 36 0.56313 31 37 0.12095 32 37 0.16962 33 37 -0.12587 33 38 0.27075 35 39 0.10474 18 Singlet-A 8.8789 139.64 0.0044 0.000 30 36 0.16715 30 37 -0.16664 30 38 -0.19823 30 39 0.14092 31 37 0.40004 31 38 0.19769 32 38 0.21700 33 39 0.13207 34 39 -0.21713 35 40 -0.12616 19 Singlet-A 8.8964 139.36 0.0100 0.000 29 36 -0.13370 30 36 0.11805 30 37 0.37985 31 36 0.10450 31 37 0.38401 31 38 -0.10420 31 39 0.10042 32 38 -0.10381 33 39 -0.15948 33 40 0.14069 35 40 0.17516 20 Singlet-A 8.9156 139.06 0.0114 0.000 30 37 0.34316 30 38 0.11750 31 36 0.10298 31 37 -0.10061 31 38 -0.17571 31 39 0.13081 32 38 0.26567 33 39 0.10481 34 38 0.16628 34 39 -0.33284 35 40 -0.17202 PT1611.300S Mon Apr 24 08:41:54 2023 -19.15346 -19.14892 -19.14227 -19.12136 -19.11522 -19.11229 -19.10353 -1.04825 -1.03456 -1.02880 -1.01292 -1.00863 -0.99707 -0.98702 -0.57755 -0.56060 -0.55274 -0.53433 -0.52792 -0.52280 -0.51295 -0.44918 -0.43140 -0.42310 -0.40476 -0.38917 -0.38474 -0.36159 -0.35095 -0.34248 -0.33996 -0.32027 -0.31458 -0.30771 -0.29975 -0.01070 0.02459 0.03060 0.04632 0.06176 0.09479 0.10123 0.10319 0.11095 0.11334 0.13589 0.14059 0.15303 0.15999 0.16596 0.17032 0.18213 0.18571 0.19866 0.20127 0.20962 0.21565 0.22689 0.23495 0.24085 0.24198 0.25222 0.25470 0.25799 0.26445 0.27375 0.28258 0.28472 0.28942 0.30232 0.31350 0.35117 0.35691 0.41184 0.42866 0.43203 0.48250 0.50043 0.50404 0.51367 0.52764 0.53521 0.55262 0.55607 0.56820 0.58053 0.59315 0.61937 0.62379 0.63414 0.65668 0.89142 0.92111 0.94034 0.96098 0.97639 0.98097 0.98573 0.99666 1.01290 1.01510 1.02645 1.03413 1.04366 1.05050 1.05420 1.06927 1.07557 1.08630 1.09747 1.11314 1.12234 1.18826 1.24064 1.25098 1.27776 1.28140 1.28597 1.30356 1.31556 1.33885 1.34306 1.35423 1.37201 1.39599 1.41224 1.44163 1.45628 1.47201 1.48002 1.50540 1.52873 1.56265 1.57456 1.58808 1.60241 1.63217 1.66124 1.66582 1.68946 1.72799 1.74318 1.75210 1.78784 1.79646 1.83245 1.85451 2.00581 2.01381 2.02895 2.03519 2.05823 2.16264 2.18317 2.23117 2.28523 2.30286 2.31588 2.32881 2.38748 2.39935 2.45206 2.46462 2.47741 2.49458 2.57399 2.62660 2.63987 2.66416 2.68329 2.70248 2.74439 2.77126 2.82240 2.83868 3.04981 3.06704 3.07447 3.10180 3.11913 3.12498 3.12781 3.13592 3.13672 3.15108 3.15810 3.17941 3.19295 3.20519 3.28591 3.30222 3.31592 3.32447 3.35939 3.36971 3.37764 3.66876 3.67480 3.68178 3.70614 3.71335 3.75351 3.76741 3.87945 3.88414 3.89565 3.90421 3.92550 3.94304 3.94792 4.96265 4.96852 4.98506 4.99542 5.00418 5.03126 5.05780 5.35459 5.38327 5.38727 5.39569 5.42365 5.46657 5.49730 5.62505 5.63733 5.65062 5.66337 5.67394 5.68785 5.71034 49.87194 49.87665 49.88983 49.90449 49.92272 49.93807 49.95689 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.704057 0.299941 0.376122 0.320778 -0.686174 0.369256 -0.774110 0.310770 0.306652 0.418621 -0.664539 0.388425 -0.646156 0.389386 0.318049 -0.692615 0.388359 0.276579 -0.601768 0.275304 0.331176 -0.00000 4.1203 -1.9137 0.9581 4.6429 -37.7480 -54.8034 -38.3637 -2.6649 7.4871 7.5953 5.8904 -11.1650 5.2746 -2.6649 7.4871 7.5953 35.6555 -11.9534 31.7833 19.0283 -8.1312 -13.0402 0.8250 -10.9115 -8.2566 5.7935 -678.4064 -521.3260 -316.9940 -20.5285 112.4263 -2.7622 42.1414 23.8792 51.6839 -235.6201 -179.1899 -144.8932 8.5983 -3.6074 -16.8105 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3232363 RMSD=1.382e-09 PG=C01 [X(H14O7)] 0 0.1438826686 1.1085233031 -1.7563123448 0 0.2482815024 1.5985522296 -2.5772062628 0 -0.6563854969 1.4600541721 -1.3112717532 0 1.5854964447 0.9728381659 -0.3889999677 0 -2.0553995424 1.6694719732 -0.1828009426 0 -2.2335318943 0.7521262554 0.1253945233 0 -1.8853827001 -0.8649957058 0.7500437738 0 -2.5098097208 -1.5425580029 1.0241414155 0 -2.9023970488 2.0595933988 -0.416765084 0 -1.2759052494 -1.2759469702 0.0627644014 0 2.053555741 0.6985260154 0.4158926281 0 1.3915650095 0.8317797181 1.1234622388 0 -0.2441499722 -1.6737185546 -1.1127991096 0 0.6275516315 -1.9610632539 -0.7633595303 0 -0.0571475375 -0.8387668087 -1.574164888 0 2.2837072937 -1.9392795665 -0.1110233986 0 2.3439228063 -0.996731863 0.1787927058 0 2.7493554265 -2.4705413874 0.5392631698 0 -0.1783411454 0.9952860073 2.103378911 0 -0.6801360663 1.7243982581 1.7179191516 0 -0.7152308967 0.2150687096 1.8822819318 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] 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 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.1439,1.1085,-1.7563;.2483,1.5986,-2.5772;-.6564,1.4601,-1.3113;1.5855,.9728,-.389;-2.0554,1.6695,-.1828;-2.2335,.7521,.1254;-1.8854,-.865,.75;-2.5098,-1.5426,1.0241;-2.9024,2.0596,-.4168;-1.2759,-1.2759,.0628;2.0536,.6985,.4159;1.3916,.8318,1.1235;-.2442,-1.6737,-1.1128;.6276,-1.9611,-.7634;-.0571,-.8388,-1.5742;2.2837,-1.9393,-.111;2.3439,-.9967,.1788;2.7494,-2.4705,.5393;-.1783,.9953,2.1034;-.6801,1.7244,1.7179;-.7152,.2151,1.8823; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #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 7H2O-solo/ CONF25 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 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 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 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 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 441 A 399 A 399 560 441 35 35 393.7800664820 21 21 21 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) -0.0185042192 0.000000 0.961714 0.000000 0.980849 1.562112 0.000000 1.991533 2.639680 2.472650 0.000000 2.761783 3.323425 1.809570 3.712673 0.000000 3.052858 3.765619 2.247791 3.859831 0.983991 0.000000 3.780809 4.657487 3.341454 4.089261 2.706036 1.768185 0.000000 4.669180 5.517549 4.231432 5.009563 3.461262 2.479849 0.961316 0.000000 3.461032 3.847966 2.490815 4.617683 0.961425 1.565499 3.308925 3.899465 0.000000 3.318213 4.189909 3.123697 3.667253 3.056699 2.243669 1.006328 1.586773 3.741825 0.000000 2.921202 3.609391 3.302545 0.970659 4.264350 4.297253 4.251058 5.120227 5.206466 3.886972 0.000000 3.150619 3.948415 3.242955 1.531355 3.780161 3.760826 3.709026 4.568158 4.724186 3.561318 0.978081 0.000000 2.881935 3.618665 3.166996 3.297841 3.914389 3.372757 2.611103 3.117199 4.635554 1.613905 3.639216 3.735499 0.000000 3.262247 4.013072 3.694962 3.108952 4.551490 4.041915 3.131548 3.635016 5.361562 2.185180 3.239991 3.455978 0.982109 0.000000 1.966095 2.653282 2.390142 2.717500 3.495735 3.186862 2.957208 3.641712 4.223211 2.087111 3.283088 3.488078 0.972097 1.544593 0.000000 4.071232 4.768781 4.651904 3.007524 5.644120 5.263555 4.390539 4.942043 6.555924 3.625059 2.699746 3.162063 2.732058 1.780132 2.971786 0.000000 3.607895 4.326978 4.154268 2.185590 5.156882 4.900454 4.269743 4.956941 6.100794 3.632434 1.736211 2.267783 2.970630 2.182548 2.977071 0.987935 0.000000 4.986768 5.703093 5.520247 3.751413 6.383319 5.948617 4.909481 5.362376 7.306053 4.225734 3.246898 3.618039 3.510742 2.541347 3.873722 0.960177 1.570487 0.000000 3.874773 4.738546 3.479134 3.053454 3.033891 2.862754 2.864639 3.611253 3.860616 3.244573 2.813724 1.857842 4.179918 4.196147 4.111297 4.424583 3.746196 4.798940 0.000000 3.623340 4.396123 3.040796 3.183872 2.346722 2.427856 3.015686 3.808154 3.099625 3.478009 3.196992 2.332829 4.444125 4.631352 4.218501 5.054892 4.349528 5.545102 0.965392 0.000000 3.843918 4.767538 3.428154 3.320585 2.859354 2.383343 1.953908 2.654462 3.670366 2.418290 3.170206 2.322656 3.572107 3.679407 3.672964 4.196202 3.705234 4.584709 0.972560 1.518658 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.2625,.2522,2.0531;.3475,.3677,3.0041;1.1688,.2731,1.6787;-.8859,1.4216,.9218;2.5764,.1339,.55;2.2765,-.5417,-.0994;1.1968,-1.3565,-1.2383;1.3963,-2.0948,-1.8208;3.4727,-.0991,.8082;.3955,-1.6146,-.6869;-1.3427,1.7631,.1364;-.6409,1.7896,-.5443;-.8057,-1.8287,.3695;-1.657,-1.4603,.0468;-.5723,-1.2697,1.1298;-2.9773,-.3315,-.3423;-2.5031,.53,-.2472;-3.5829,-.2463,-1.0825;.8716,1.4696,-1.5746;1.639,1.6176,-1.0078;.8924,.5098,-1.7301; 1.4236199 0.9428530 0.8995159 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= 399 RedAO= T EigKep= 1.91D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 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= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.328911067831 -535.344662766566 -0.015751698735 -535.344767221331 -0.000104454765 -535.344827096889 -0.000059875557 -535.344839618878 -0.000012521989 -535.344839837641 -0.000000218763 -535.344839874908 -0.000000037268 -535.344839879890 -0.000000004982 -535.344839879940 -0.000000000050 -535.344839880 9 5.335452650473e+02 -2.054003661440e+03 5.913519942499e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 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. PT498S Mon Apr 24 08:42:57 2023 -19.15112 -19.14708 -19.14016 -19.12120 -19.11476 -19.11182 -19.10334 -1.04507 -1.03163 -1.02600 -1.01111 -1.00676 -0.99526 -0.98530 -0.57422 -0.55759 -0.54971 -0.53240 -0.52623 -0.52115 -0.51148 -0.44774 -0.43027 -0.42221 -0.40443 -0.38886 -0.38493 -0.36184 -0.34950 -0.34114 -0.33862 -0.32001 -0.31480 -0.30789 -0.30015 -0.01069 0.02382 0.02987 0.04550 0.06086 0.09385 0.10147 0.10256 0.11100 0.11347 0.13591 0.13981 0.15203 0.15843 0.16434 0.16920 0.18072 0.18474 0.19518 0.19801 0.20643 0.21223 0.22342 0.23076 0.23849 0.24011 0.24905 0.25095 0.25505 0.26095 0.27044 0.27640 0.27961 0.28510 0.29988 0.30669 0.33860 0.34773 0.39263 0.41236 0.41386 0.45622 0.46671 0.48175 0.48605 0.49478 0.50674 0.51963 0.52236 0.52632 0.53338 0.53885 0.55860 0.57206 0.58360 0.60544 0.60935 0.63112 0.64187 0.66603 0.66771 0.68964 0.70086 0.71157 0.71775 0.73435 0.75045 0.76595 0.78194 0.78850 0.79875 0.82214 0.83007 0.84359 0.84604 0.85531 0.87176 0.87286 0.89040 0.90120 0.90791 0.91012 0.92246 0.93231 0.93773 0.94298 0.95713 0.96074 0.98252 0.98839 1.00076 1.01099 1.01706 1.02325 1.03934 1.04728 1.06112 1.06732 1.07295 1.09638 1.09826 1.10256 1.10432 1.11483 1.13656 1.13735 1.16803 1.18210 1.19518 1.20434 1.20633 1.21353 1.22743 1.24866 1.25794 1.27742 1.29066 1.30491 1.30663 1.32379 1.34271 1.35112 1.36291 1.37259 1.39439 1.39958 1.41081 1.42622 1.47072 1.49278 1.49787 1.50990 1.52315 1.52355 1.54673 1.55084 1.57598 1.60141 1.61525 1.65023 1.65419 1.69351 1.70271 1.73667 1.75657 1.79485 1.80764 1.86411 1.88987 1.95446 1.97598 1.98812 2.01356 2.05342 2.08454 2.14255 2.16664 2.20253 2.23519 2.25447 2.28385 2.64495 2.66939 2.67547 2.71889 2.74481 2.75183 2.76726 2.80393 2.82877 2.87416 2.89343 2.91827 2.96726 2.99485 3.06103 3.11281 3.13103 3.16111 3.19771 3.20341 3.21446 3.21901 3.22953 3.26442 3.29205 3.31151 3.32793 3.34686 3.37044 3.37811 3.37879 3.39414 3.40004 3.40257 3.42508 3.42952 3.43585 3.44190 3.45141 3.45871 3.47413 3.48419 3.49602 3.50588 3.52751 3.55914 3.56475 3.59733 3.60810 3.78187 3.81795 3.82312 3.84507 3.88877 3.92184 3.96554 3.99983 4.00488 4.01392 4.02438 4.08053 4.10287 4.11285 4.12919 4.14336 4.17441 4.17745 4.20882 4.25812 4.28797 4.31457 4.33935 4.35908 4.36482 4.38449 4.38695 4.40894 4.60908 4.61626 4.63791 4.65142 4.68612 4.70020 4.74588 4.79104 4.80964 4.82567 4.84713 4.85662 4.88995 4.89527 5.04348 5.06269 5.07380 5.08714 5.10737 5.11183 5.14228 5.14680 5.16329 5.16680 5.17299 5.19291 5.22809 5.23191 5.25105 5.26927 5.27412 5.28306 5.28848 5.31220 5.31423 5.33374 5.33625 5.35530 5.37562 5.38662 5.39583 5.41033 5.43877 5.44015 5.45211 5.46231 5.47840 5.48683 5.49393 5.51304 5.53342 5.57021 5.57617 5.58964 5.59999 5.60229 5.61735 5.64395 5.65123 5.67665 5.69986 5.73886 5.75099 5.75618 5.77724 5.77870 5.80497 5.81882 5.86966 5.89992 6.88396 6.94389 6.95276 6.98065 6.98699 7.00076 7.01952 7.03450 7.04109 7.05211 7.06911 7.09210 7.09714 7.13297 14.33539 14.34450 14.34953 14.35755 14.38009 14.38718 14.39861 14.40616 14.40933 14.41997 14.42443 14.42969 14.43413 14.44080 14.44941 14.45822 14.46509 14.47096 14.47774 14.48484 14.48961 14.65930 14.66427 14.67010 14.67577 14.68119 14.69382 14.70121 15.02737 15.04258 15.04960 15.07375 15.08745 15.10434 15.10769 49.97924 50.01023 50.01608 50.03290 50.04585 50.06405 50.07751 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.647910 0.263823 0.393740 0.309362 -0.649586 0.382733 -0.754428 0.262263 0.260009 0.502049 -0.689902 0.383683 -0.686859 0.396039 0.305602 -0.689153 0.441470 0.228119 -0.567129 0.247600 0.308474 -0.00000 3.8898 -1.8042 0.9161 4.3846 -37.7490 -53.8819 -38.2702 -2.3914 7.1022 7.2519 5.5514 -10.5816 5.0302 -2.3914 7.1022 7.2519 33.8074 -11.5384 30.5266 17.8708 -7.8059 -12.1073 0.6753 -10.2334 -8.4817 5.7501 -679.2636 -513.7131 -316.2557 -17.2532 109.6550 -2.9563 39.5755 22.4240 49.6160 -233.0913 -179.9883 -143.4764 9.0729 -3.9735 -16.5632 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF25 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3448399 RMSD=8.069e-09 Dipole=-1.6186363,0.3976887,-0.4445909 Quadrupole=2.0250942,0.8328446,-2.8579388,-3.9111382,-0.0320947,-9.2080945 PG=C01 [X(H14O7)] 0 0.1438826686 1.1085233031 -1.7563123448 0 0.2482815024 1.5985522296 -2.5772062628 0 -0.6563854969 1.4600541721 -1.3112717532 0 1.5854964447 0.9728381659 -0.3889999677 0 -2.0553995424 1.6694719732 -0.1828009426 0 -2.2335318943 0.7521262554 0.1253945233 0 -1.8853827001 -0.8649957058 0.7500437738 0 -2.5098097208 -1.5425580029 1.0241414155 0 -2.9023970488 2.0595933988 -0.416765084 0 -1.2759052494 -1.2759469702 0.0627644014 0 2.053555741 0.6985260154 0.4158926281 0 1.3915650095 0.8317797181 1.1234622388 0 -0.2441499722 -1.6737185546 -1.1127991096 0 0.6275516315 -1.9610632539 -0.7633595303 0 -0.0571475375 -0.8387668087 -1.574164888 0 2.2837072937 -1.9392795665 -0.1110233986 0 2.3439228063 -0.996731863 0.1787927058 0 2.7493554265 -2.4705413874 0.5392631698 0 -0.1783411454 0.9952860073 2.103378911 0 -0.6801360663 1.7243982581 1.7179191516 0 -0.7152308967 0.2150687096 1.8822819318