Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF4 gas EM64L-G16RevC.01 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 24 24 40 40 272 (5D, 7F) 6-311+G(d,p) 66 66 C1[X(H16O8)] C1[X(H16O8)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 127.99519999999998 0 1 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2102,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5052,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5083809/Gau-21989.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5083809/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-solo/gas/CONF4/o #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 8h2O-solo CONF4 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 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 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 10 12 14 14 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 15 16 13 15 21 17 18 19 20 21 23 24 0.9586 1.0088 1.7281 1.972 1.5711 0.9686 1.9719 0.9834 1.779 0.9834 0.9705 1.779 0.9831 0.9581 1.9349 1.9345 0.9673 0.9705 1.5711 0.9831 0.9581 1.7282 0.9586 1.0088 0.9673 0.9686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 9 12 14 3 3 7 6 9 9 11 6 4 4 7 5 5 15 8 10 10 17 4 4 4 17 17 20 5 5 23 1 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 10 12 12 12 14 14 14 15 16 16 16 19 19 19 19 19 19 22 22 22 24 3 9 24 9 24 24 19 22 7 10 10 12 11 15 15 16 7 13 13 15 21 21 14 17 18 18 17 20 21 20 21 21 23 24 24 22 107.0236 123.7318 123.7552 102.2906 99.2838 96.6042 159.2224 163.6682 103.4337 105.431 104.2761 163.6719 107.0973 101.6052 123.8831 158.7167 102.4841 104.2056 102.1949 104.2776 103.3844 105.4906 158.7196 101.6714 123.8877 107.0991 96.631 123.7744 99.3999 123.6821 102.1968 107.0171 102.1904 102.4868 104.2054 159.2399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A37 A38 A39 A40 A41 A42 A43 A44 1 1 16 14 1 1 16 14 3 9 17 21 3 9 17 21 6 8 19 19 6 8 19 19 5 5 1 3 5 5 1 3 -1 -1 -1 -1 -2 -2 -2 -2 172.7978 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.3048 166.5322 172.1153 176.1346 190.4274 181.6141 178.2513 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 9 9 24 24 2 2 3 3 24 24 2 3 9 19 19 12 12 12 22 22 14 14 3 10 3 7 6 6 9 11 6 6 5 21 5 5 5 15 15 15 10 10 10 18 18 18 5 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 22 22 6 6 6 6 6 6 8 8 8 8 8 8 24 24 24 12 12 19 19 19 14 14 22 22 7 7 10 10 12 12 15 15 16 16 15 15 19 19 19 19 19 19 19 19 19 19 19 19 24 24 7 10 7 10 7 10 11 15 11 15 11 15 22 22 22 7 13 17 20 21 15 21 23 24 12 12 16 16 4 13 14 14 17 18 8 8 4 17 20 4 17 20 4 20 21 4 20 21 1 1 -126.4622 125.553 5.0294 -102.9554 102.7946 -5.1902 -15.8241 -148.304 -135.6352 91.8849 124.3186 -8.1613 -166.9694 -49.1914 54.4629 48.1059 -58.1081 -54.4954 166.964 49.0864 -65.3738 44.7372 -51.2172 56.5399 -44.661 65.4022 53.2311 -55.3667 -56.5794 51.1786 -44.3249 -164.2877 44.2481 164.2754 55.3862 -53.1795 -102.7965 -5.005 126.4225 5.1875 102.979 -125.5935 8.1797 148.3034 -91.9771 -124.3141 15.8096 135.529 -48.0555 58.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 280 A 272 A 416 280 509.9276855693 24 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= 272 RedAO= T EigKep= 3.39D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Berny optimization. local minimum Step number 17 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00190 0.00384 0.00617 0.00666 0.00676 0.00758 0.00829 0.01305 0.01580 0.01778 0.01824 0.02026 0.02528 0.03099 0.03584 0.03757 0.03807 0.04337 0.04616 0.04866 0.04932 0.05179 0.05311 0.05390 0.05621 0.06353 0.06785 0.06909 0.07098 0.07134 0.07766 0.07834 0.07921 0.08270 0.08509 0.09598 0.09619 0.10212 0.11178 0.11474 0.11879 0.12069 0.13629 0.15296 0.15408 0.16554 0.17428 0.19307 0.19993 0.40389 0.43961 0.44872 0.48315 0.48776 0.49465 0.49895 0.50620 0.50950 0.52183 0.53468 0.54061 0.54635 0.55769 0.55838 0.55937 0.59985 -1.95794523e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.81747 1.89962 3.35841 3.68326 3.06692 1.83731 3.68299 1.85956 3.40683 1.85955 1.83820 3.40687 1.86011 1.81734 3.64909 3.64935 1.83607 1.83820 3.06679 1.86007 1.81735 3.35872 1.81747 1.89964 1.83609 1.83729 1.87269 2.19225 2.15336 1.79375 1.68357 1.67997 2.77636 2.83724 1.81158 1.89566 1.81227 2.83722 1.86905 1.82580 2.18278 2.76569 1.82400 1.82780 1.80044 1.81225 1.81153 1.89572 2.76570 1.82609 2.18290 1.86905 1.68021 2.15327 1.68357 2.19207 1.79386 1.87266 1.80034 1.82396 1.82769 2.77640 2.96023 2.94633 2.84816 2.95161 3.07970 3.36383 3.17953 3.12301 -2.26166 2.13332 0.09135 -1.79686 1.77855 -0.10966 -0.19275 -2.57943 -2.31850 1.57800 2.27223 -0.11445 -2.90903 -0.89048 0.91884 0.84086 -1.04631 -0.91914 2.90881 0.89033 -1.15728 0.82394 -0.86194 1.04512 -0.82409 1.15708 1.01346 -0.90647 -1.04496 0.86228 -0.76818 -2.92611 0.76835 2.92666 0.90644 -1.01346 -1.77869 -0.09124 2.26167 0.10950 1.79694 -2.13333 0.11449 2.57941 -1.57798 -2.27253 0.19239 2.31818 -0.84065 1.04636 0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00005 -0.00040 -0.00116 -0.00035 0.00004 -0.00096 0.00003 -0.00038 0.00004 0.00001 -0.00042 0.00001 -0.00001 -0.00032 -0.00032 -0.00000 0.00000 -0.00027 -0.00000 -0.00001 -0.00029 -0.00001 0.00002 -0.00001 0.00003 0.00008 0.00017 -0.00029 0.00032 0.00014 -0.00030 0.00017 0.00006 -0.00010 0.00006 0.00006 0.00009 0.00002 0.00044 0.00045 -0.00052 0.00002 0.00007 -0.00008 0.00008 -0.00005 0.00008 -0.00054 0.00064 0.00038 0.00002 -0.00023 -0.00031 0.00015 0.00006 0.00037 0.00012 -0.00014 0.00009 -0.00000 0.00012 -0.00005 -0.00001 -0.00029 -0.00020 -0.00014 0.00010 -0.00016 -0.00000 -0.00060 -0.00063 -0.00014 -0.00017 -0.00041 -0.00044 0.00157 0.00053 0.00100 -0.00005 0.00088 -0.00017 0.00049 0.00057 0.00087 0.00082 0.00087 -0.00093 -0.00044 -0.00057 -0.00004 0.00005 -0.00002 -0.00004 0.00005 0.00011 0.00088 0.00094 -0.00000 0.00006 0.00098 0.00014 -0.00088 0.00010 -0.00102 -0.00103 0.00041 0.00020 0.00064 0.00046 0.00026 0.00070 0.00014 -0.00068 0.00002 -0.00092 -0.00173 -0.00104 -0.00076 -0.00089 0.00001 0.00005 0.00060 -0.00022 -0.00007 -0.00001 -0.00014 -0.00001 0.00023 -0.00001 0.00000 0.00021 -0.00005 0.00001 0.00018 0.00010 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00049 0.00001 0.00004 -0.00000 0.00001 -0.00015 -0.00011 0.00002 -0.00010 0.00018 0.00020 0.00002 0.00017 -0.00015 -0.00021 -0.00005 0.00017 -0.00005 0.00017 -0.00009 -0.00006 -0.00015 -0.00018 0.00004 -0.00004 -0.00012 -0.00022 -0.00006 0.00008 -0.00009 -0.00003 0.00013 0.00003 0.00019 -0.00006 -0.00014 -0.00012 0.00007 -0.00015 -0.00005 0.00002 0.00032 -0.00047 -0.00019 0.00030 0.00014 0.00005 -0.00026 -0.00000 -0.00008 0.00004 -0.00037 -0.00025 -0.00012 0.00000 -0.00023 -0.00015 0.00008 0.00016 -0.00010 -0.00002 0.00057 0.00053 0.00048 0.00031 0.00039 -0.00037 -0.00046 -0.00046 -0.00015 -0.00046 0.00018 0.00010 0.00051 0.00020 -0.00052 -0.00025 -0.00015 -0.00038 -0.00035 -0.00039 0.00030 0.00027 0.00023 0.00048 0.00017 0.00034 0.00007 0.00005 0.00023 -0.00004 -0.00000 0.00010 -0.00020 0.00014 0.00024 -0.00005 -0.00036 -0.00036 0.00000 0.00009 0.00021 -0.00138 -0.00042 0.00003 -0.00110 0.00002 -0.00015 0.00003 0.00001 -0.00021 -0.00004 0.00000 -0.00014 -0.00021 -0.00001 0.00002 -0.00028 -0.00004 0.00000 0.00020 -0.00000 0.00006 -0.00001 0.00005 -0.00007 0.00006 -0.00027 0.00022 0.00031 -0.00010 0.00019 0.00023 -0.00025 -0.00015 0.00002 0.00026 -0.00002 0.00061 0.00036 -0.00058 -0.00013 -0.00010 -0.00004 0.00004 -0.00018 -0.00014 -0.00059 0.00071 0.00029 -0.00001 -0.00010 -0.00028 0.00034 -0.00000 0.00023 -0.00000 -0.00007 -0.00006 -0.00006 0.00014 0.00027 -0.00048 -0.00047 0.00010 0.00000 0.00015 -0.00041 -0.00000 -0.00068 -0.00059 -0.00051 -0.00042 -0.00053 -0.00044 0.00134 0.00037 0.00108 0.00011 0.00078 -0.00019 0.00106 0.00110 0.00135 0.00113 0.00125 -0.00130 -0.00090 -0.00104 -0.00020 -0.00040 0.00016 0.00006 0.00056 0.00031 0.00037 0.00069 -0.00015 -0.00032 0.00063 -0.00024 -0.00058 0.00037 -0.00079 -0.00055 0.00057 0.00054 0.00071 0.00052 0.00049 0.00065 0.00014 -0.00057 -0.00018 -0.00078 -0.00149 -0.00109 -0.00113 -0.00125 1.81747 1.89971 3.35862 3.68189 3.06650 1.83734 3.68189 1.85958 3.40668 1.85959 1.83821 3.40666 1.86007 1.81734 3.64895 3.64913 1.83607 1.83822 3.06651 1.86004 1.81735 3.35892 1.81747 1.89970 1.83608 1.83734 1.87262 2.19231 2.15309 1.79397 1.68388 1.67987 2.77655 2.83746 1.81133 1.89551 1.81228 2.83748 1.86903 1.82641 2.18314 2.76511 1.82388 1.82770 1.80040 1.81229 1.81135 1.89558 2.76511 1.82681 2.18319 1.86905 1.68011 2.15299 1.68391 2.19206 1.79409 1.87266 1.80027 1.82390 1.82763 2.77654 2.96050 2.94584 2.84769 2.95171 3.07970 3.36398 3.17911 3.12301 -2.26233 2.13273 0.09084 -1.79728 1.77802 -0.11010 -0.19141 -2.57906 -2.31742 1.57811 2.27301 -0.11464 -2.90797 -0.88938 0.92019 0.84199 -1.04506 -0.92044 2.90791 0.88929 -1.15747 0.82354 -0.86178 1.04518 -0.82354 1.15739 1.01382 -0.90578 -1.04511 0.86196 -0.76756 -2.92636 0.76777 2.92703 0.90565 -1.01401 -1.77812 -0.09071 2.26238 0.11001 1.79743 -2.13267 0.11462 2.57883 -1.57816 -2.27331 0.19090 2.31709 -0.84178 1.04511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.001065 0.000392 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.790947e-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 R22 R23 R24 R25 R26 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 10 12 14 14 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 15 16 13 15 21 17 18 19 20 21 23 24 0.9618 1.0052 1.7772 1.9491 1.6229 0.9723 1.949 0.984 1.8028 0.984 0.9727 1.8028 0.9843 0.9617 1.931 1.9312 0.9716 0.9727 1.6229 0.9843 0.9617 1.7774 0.9618 1.0052 0.9716 0.9723 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 9 12 14 3 3 7 6 9 9 11 6 4 4 7 5 5 15 8 10 10 17 4 4 4 17 17 20 5 5 23 1 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 10 12 12 12 14 14 14 15 16 16 16 19 19 19 19 19 19 22 22 22 24 3 9 24 9 24 24 19 22 7 10 10 12 11 15 15 16 7 13 13 15 21 21 14 17 18 18 17 20 21 20 21 21 23 24 24 22 107.297 125.6066 123.3782 102.7741 96.4614 96.2552 159.0737 162.5617 103.7957 108.6135 103.8352 162.5606 107.0888 104.6107 125.0643 158.4624 104.5076 104.7253 103.1579 103.8341 103.7932 108.6169 158.4631 104.6273 125.0709 107.0888 96.269 123.3734 96.4614 125.5963 102.7805 107.2956 103.152 104.5055 104.7188 159.0759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A37 A38 A39 A40 A41 A42 A43 1 1 16 14 1 1 16 3 9 17 21 3 9 17 6 8 19 19 6 8 19 5 5 1 3 5 5 1 -1 -1 -1 -1 -2 -2 -2 169.609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 168.8121 163.1878 169.1146 176.4538 192.7334 182.1734 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2 2 9 9 24 24 2 2 3 3 24 24 2 3 9 19 19 12 12 12 22 22 14 14 3 10 3 7 6 6 9 11 6 6 5 21 5 5 5 15 15 15 10 10 10 18 18 18 5 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 22 6 6 6 6 6 6 8 8 8 8 8 8 24 24 24 12 12 19 19 19 14 14 22 22 7 7 10 10 12 12 15 15 16 16 15 15 19 19 19 19 19 19 19 19 19 19 19 19 24 7 10 7 10 7 10 11 15 11 15 11 15 22 22 22 7 13 17 20 21 15 21 23 24 12 12 16 16 4 13 14 14 17 18 8 8 4 17 20 4 17 20 4 20 21 4 20 21 1 -129.5833 122.2303 5.2338 -102.9525 101.9033 -6.283 -11.0437 -147.7904 -132.8404 90.4129 130.189 -6.5577 -166.6752 -51.0206 52.6458 48.1778 -59.9491 -52.6628 166.6627 51.012 -66.307 47.2082 -49.3856 59.8809 -47.2171 66.2958 58.0669 -51.9371 -59.8716 49.4048 -44.0137 -167.654 44.0231 167.6854 51.935 -58.0671 -101.9116 -5.228 129.5841 6.2737 102.9573 -122.2307 6.5595 147.7891 -90.4118 -130.2066 11.0229 132.8221 -48.1656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0234999455 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.128,-.4821,2.0263;1.4689,-.5381,2.9205;.3942,.2101,2.0328;-2.1773,-.1806,-.4933;1.5007,-.6541,-1.4286;-.8033,1.2094,1.8434;-1.5009,.654,1.4287;-.1279,-2.3858,.5929;.3806,-1.8028,1.1996;-.5262,1.8134,1.1361;-.0446,-3.2802,.9261;-2.3719,-.5054,.3983;-1.8301,-1.3022,.4841;.803,-1.2095,-1.8433;.5259,-1.8134,-1.1359;.1272,2.3858,-.5924;-.3802,1.8026,-1.1999;.0438,3.2803,-.9256;-1.1284,.4819,-2.026;-1.4691,.5385,-2.9203;-.3932,-.2089,-2.0334;2.3717,.5053,-.3981;1.8301,1.3021,-.4842;2.1769,.1806,.4935; 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0.9597256 0.8745819 0.8408954 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 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= 272 RedAO= T EigKep= 3.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 1.62369927e-03 5.84564484e-04 1.45226578e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 8 1 1 8 1 1 0.001593723 -0.000637109 -0.003176567 0.001568515 -0.000222945 0.002913195 -0.000308510 0.000503048 0.001515157 0.000345783 0.001071705 -0.004033023 0.001771212 -0.000173813 0.000242974 0.000023596 0.000362080 0.001448119 -0.001761681 0.000131908 -0.000240802 -0.002698751 0.002386494 -0.004110703 0.001884162 0.000257993 0.002393690 0.000346250 0.002457457 -0.002043379 0.000147349 -0.003316659 0.001163169 -0.001390693 0.001452253 0.002559329 0.001878444 -0.003871868 -0.000221835 0.000051848 -0.000288495 -0.001471875 -0.000389882 -0.002452235 0.002046052 0.002752081 -0.002389726 0.004082871 -0.001950128 -0.000247813 -0.002357524 -0.000149580 0.003316488 -0.001164658 -0.001500286 0.000713729 0.003123178 -0.001579761 0.000222853 -0.002915415 0.000195790 -0.000629758 -0.001455297 0.001376184 -0.001438167 -0.002565128 -0.001869730 0.003876302 0.000235073 -0.000335937 -0.001083722 0.004033397 0.004110703 0.001975843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -611.809933754598 -611.809934667141 -0.000000912543 -611.809934672000 -0.000000004859 -611.809934676136 -0.000000004135 -611.809934677022 -0.000000000886 -611.809934677011 0.000000000010 -611.809934677 6 6.098352253590e+02 -2.463325971667e+03 7.336020461090e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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) PT5363.400S Thu May 4 15:19:08 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.784983 0.308453 0.425703 0.333101 0.378756 -0.676709 0.378808 -0.725108 0.385422 0.343384 0.306269 -0.625418 0.331235 -0.676720 0.343437 -0.725181 0.385403 0.306222 -0.785037 0.308442 0.425758 -0.625689 0.331313 0.333138 -0.00000 -19.14892 -19.14892 -19.14254 -19.14253 -19.11524 -19.11523 -19.11317 -19.11315 -1.04373 -1.03992 -1.02977 -1.02650 -1.01052 -1.00676 -0.99687 -0.99350 -0.57013 -0.56853 -0.55200 -0.55037 -0.52764 -0.52622 -0.52548 -0.52204 -0.45223 -0.43322 -0.42978 -0.40865 -0.40371 -0.39432 -0.38889 -0.36669 -0.34633 -0.34324 -0.33889 -0.33715 -0.32258 -0.31880 -0.30619 -0.30455 -0.00950 0.01401 0.02926 0.04165 0.06924 0.07475 0.09562 0.09898 0.10642 0.11162 0.11760 0.13659 0.14223 0.15428 0.15988 0.16144 0.16718 0.17207 0.17477 0.18823 0.21255 0.21345 0.22005 0.22184 0.23089 0.23209 0.23583 0.24425 0.24499 0.24588 0.25043 0.25226 0.26083 0.27430 0.27590 0.28186 0.28757 0.29378 0.30317 0.32829 0.34847 0.37010 0.41741 0.42992 0.43371 0.44343 0.47678 0.50977 0.51275 0.51665 0.52197 0.54533 0.55415 0.55561 0.56468 0.56671 0.58051 0.58154 0.61827 0.62505 0.62628 0.65517 0.67528 0.68730 0.90727 0.91641 0.93579 0.94069 0.94691 0.97106 0.97525 0.99166 0.99498 1.00554 1.01469 1.01883 1.02734 1.03166 1.03574 1.06522 1.06878 1.07873 1.07998 1.08317 1.09636 1.10013 1.10557 1.19949 1.20240 1.21163 1.24357 1.26474 1.26811 1.27677 1.30524 1.31178 1.31935 1.32119 1.37838 1.38408 1.39232 1.40334 1.42468 1.43908 1.44243 1.46995 1.47515 1.49983 1.53056 1.53187 1.54257 1.56854 1.58520 1.58603 1.61228 1.63000 1.64202 1.68224 1.69388 1.70308 1.72535 1.72825 1.75709 1.77987 1.79966 1.80286 1.82117 1.85764 2.01562 2.02733 2.03176 2.03309 2.15846 2.16161 2.21310 2.23464 2.25506 2.27417 2.30492 2.31542 2.33795 2.33911 2.42668 2.43699 2.48450 2.48487 2.51232 2.51614 2.60573 2.63086 2.63927 2.65431 2.66710 2.72355 2.75957 2.77982 2.79395 2.81910 2.82097 2.87564 3.04402 3.05898 3.07364 3.07569 3.11237 3.12182 3.13009 3.13208 3.13414 3.14002 3.14236 3.15332 3.16877 3.18459 3.19921 3.22215 3.28761 3.29201 3.31754 3.33446 3.34797 3.35049 3.35808 3.36418 3.64582 3.64858 3.68722 3.69412 3.72197 3.73274 3.76072 3.78166 3.87840 3.88632 3.90806 3.91830 3.92124 3.92653 3.93563 3.93927 4.97660 4.98646 5.01159 5.01279 5.01309 5.02414 5.03653 5.08400 5.36666 5.37261 5.37748 5.42181 5.45701 5.45813 5.48566 5.50411 5.63121 5.63418 5.65727 5.66765 5.67523 5.67715 5.72634 5.73165 49.89047 49.90543 49.91177 49.92271 49.92702 49.93988 49.94107 49.96632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.767385 0.313356 0.415208 0.335248 0.364346 -0.667469 0.364329 -0.714775 0.371028 0.340236 0.313288 -0.638637 0.335577 -0.667506 0.340255 -0.714703 0.370955 0.313281 -0.767381 0.313335 0.415226 -0.638612 0.335566 0.335234 -0.00000 2.72516821e-05 2.96001780e-04 3.43298409e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0008 0.0009 0.0012 -28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991 22.2552 0.3664 -22.6216 3.4033 -4.5599 1.4991 -0.0007 0.0088 -0.0007 0.0032 0.0035 0.0048 0.0003 -0.0003 0.0016 0.0017 -487.7508 -638.2532 -766.6954 3.4110 -24.8736 40.0941 28.2005 -18.6711 -19.9902 -109.4495 -235.8953 -275.4254 11.2590 -22.7557 8.9679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -611.8099347 5.675E-9 2.003E-5 -11.5333891,8.453899,3.0794901,-0.8003847,10.1274949,-9.3436293 C01 [X(H16O8)] 0.0004102 0.0001948 0.0000012 0.000046127 0.000004491 -0.000021517 -0.000000249 0.000010752 0.000015963 -0.000039512 0.000021256 0.000006095 0.000019403 0.000029896 0.000006443 -0.000027635 -0.000013333 0.000027783 -0.000008067 -0.000007980 0.000037222 0.000026220 0.000010297 -0.000033231 0.000017063 0.000026550 -0.000012291 -0.000026713 -0.000033058 0.000005117 0.000000199 0.000018513 0.000012216 -0.000001260 -0.000009490 0.000012846 -0.000045378 -0.000017031 0.000014425 0.000010624 -0.000007519 -0.000010424 0.000018806 0.000011390 -0.000035724 -0.000004080 -0.000020202 -0.000014152 -0.000003952 -0.000021195 0.000010669 0.000016823 0.000018170 0.000000308 0.000000976 0.000008544 -0.000011006 -0.000040387 0.000001450 0.000009519 0.000000259 -0.000011911 -0.000013644 0.000029911 -0.000019531 -0.000002015 0.000029968 0.000031040 -0.000012174 -0.000005099 0.000006766 0.000006637 -0.000014047 -0.000037867 0.000000934 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1794,-.5092,2.1052;1.5533,-.541,2.9907;.4535,.1861,2.1119;-2.1397,-.191,-.5603;1.4537,-.6645,-1.4072;-.7624,1.2232,1.8289;-1.454,.6645,1.4073;-.1129,-2.4073,.6212;.4126,-1.8694,1.2563;-.4921,1.8327,1.1207;-.0982,-3.3146,.9395;-2.2909,-.5238,.3406;-1.7311,-1.3149,.4089;.762,-1.2232,-1.8288;.4917,-1.8327,-1.1204;.1126,2.4075,-.621;-.4128,1.8698,-1.2564;.0983,3.3149,-.9392;-1.1795,.5093,-2.105;-1.5534,.541,-2.9906;-.4536,-.1861,-2.1118;2.2908,.5237,-.3407;1.7309,1.3148,-.409;2.1396,.1911,.5603; Gaussian 16 GINC-CIBELES2-056 LAMSABHI Optimization 8h2O-solo CONF4 gas EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1794,-.5092,2.1052;1.5533,-.541,2.9907;.4535,.1861,2.1119;-2.1397,-.191,-.5603;1.4537,-.6645,-1.4072;-.7624,1.2232,1.8289;-1.454,.6645,1.4073;-.1129,-2.4073,.6212;.4126,-1.8694,1.2563;-.4921,1.8327,1.1207;-.0982,-3.3146,.9395;-2.2909,-.5238,.3406;-1.7311,-1.3149,.4089;.762,-1.2232,-1.8288;.4917,-1.8327,-1.1204;.1126,2.4075,-.621;-.4128,1.8698,-1.2564;.0983,3.3149,-.9392;-1.1795,.5093,-2.105;-1.5534,.541,-2.9906;-.4536,-.1861,-2.1118;2.2908,.5237,-.3407;1.7309,1.3148,-.409;2.1396,.191,.5603; Optimization 8h2O-solo CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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/8H2O/8h2O-solo/gas/CONF4/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 R22 R23 R24 R25 R26 1 1 1 1 3 4 4 5 5 6 6 7 8 8 8 10 12 14 14 16 16 17 19 19 22 22 2 3 9 24 6 12 19 14 22 7 10 12 9 11 15 16 13 15 21 17 18 19 20 21 23 24 0.9618 1.0052 1.7772 1.9491 1.6229 0.9723 1.949 0.984 1.8028 0.984 0.9727 1.8028 0.9843 0.9617 1.931 1.9312 0.9716 0.9727 1.6229 0.9843 0.9617 1.7774 0.9618 1.0052 0.9716 0.9723 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 2 3 3 9 12 14 3 3 7 6 9 9 11 6 4 4 7 5 5 15 8 10 10 17 4 4 4 17 17 20 5 5 23 1 1 1 1 1 1 1 4 5 6 6 6 7 8 8 8 10 12 12 12 14 14 14 15 16 16 16 19 19 19 19 19 19 22 22 22 24 3 9 24 9 24 24 19 22 7 10 10 12 11 15 15 16 7 13 13 15 21 21 14 17 18 18 17 20 21 20 21 21 23 24 24 22 107.297 125.6066 123.3782 102.7741 96.4614 96.2552 159.0737 162.5617 103.7957 108.6135 103.8352 162.5606 107.0888 104.6107 125.0643 158.4624 104.5076 104.7253 103.1579 103.8341 103.7932 108.6169 158.4631 104.6273 125.0709 107.0888 96.269 123.3734 96.4614 125.5963 102.7805 107.2956 103.152 104.5055 104.7188 159.0759 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A37 A38 A39 A40 A41 A42 A43 A44 1 1 16 14 1 1 16 14 3 9 17 21 3 9 17 21 6 8 19 19 6 8 19 19 5 5 1 3 5 5 1 3 -1 -1 -1 -1 -2 -2 -2 -2 169.609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 168.8121 163.1878 169.1146 176.4538 192.7334 182.1734 178.9352 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 2 2 9 9 24 24 2 2 3 3 24 24 2 3 9 19 19 12 12 12 22 22 14 14 3 10 3 7 6 6 9 11 6 6 5 21 5 5 5 15 15 15 10 10 10 18 18 18 5 23 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 8 8 10 10 14 14 14 14 14 14 14 14 16 16 16 16 16 16 22 22 6 6 6 6 6 6 8 8 8 8 8 8 24 24 24 12 12 19 19 19 14 14 22 22 7 7 10 10 12 12 15 15 16 16 15 15 19 19 19 19 19 19 19 19 19 19 19 19 24 24 7 10 7 10 7 10 11 15 11 15 11 15 22 22 22 7 13 17 20 21 15 21 23 24 12 12 16 16 4 13 14 14 17 18 8 8 4 17 20 4 17 20 4 20 21 4 20 21 1 1 -129.5833 122.2303 5.2338 -102.9525 101.9033 -6.283 -11.0437 -147.7904 -132.8404 90.4129 130.189 -6.5577 -166.6752 -51.0206 52.6458 48.1778 -59.9491 -52.6628 166.6627 51.012 -66.307 47.2082 -49.3856 59.8809 -47.2171 66.2958 58.0669 -51.9371 -59.8716 49.4048 -44.0137 -167.654 44.0231 167.6854 51.935 -58.0671 -101.9116 -5.228 129.5841 6.2737 102.9573 -122.2307 6.5595 147.7891 -90.4118 -130.2066 11.0229 132.8221 -48.1656 59.9518 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00054 0.00061 0.00070 0.00106 0.00117 0.00159 0.00189 0.00327 0.00332 0.00509 0.00526 0.00583 0.00655 0.00742 0.00799 0.00914 0.01004 0.01083 0.01089 0.01151 0.01234 0.01330 0.01366 0.01427 0.01529 0.01593 0.01791 0.01818 0.01851 0.01980 0.02111 0.02291 0.02391 0.02474 0.02600 0.02862 0.03035 0.03201 0.03876 0.05161 0.05408 0.05552 0.06641 0.07800 0.07955 0.08463 0.10535 0.10822 0.30471 0.38717 0.39467 0.41944 0.42828 0.44863 0.44939 0.46233 0.46391 0.48737 0.49129 0.49306 0.50131 0.54075 0.54085 0.54174 0.54175 Angle between quadratic step and forces= 71.31 degrees. 1 2 3 0.00148373 0.00000343 0.00000000 0.00000572 0.00000120 0.00000120 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 1.81747 1.89962 3.35841 3.68326 3.06692 1.83731 3.68299 1.85956 3.40683 1.85955 1.83820 3.40687 1.86011 1.81734 3.64909 3.64935 1.83607 1.83820 3.06679 1.86007 1.81735 3.35872 1.81747 1.89964 1.83609 1.83729 1.87269 2.19225 2.15336 1.79375 1.68357 1.67997 2.77636 2.83724 1.81158 1.89566 1.81227 2.83722 1.86905 1.82580 2.18278 2.76569 1.82400 1.82780 1.80044 1.81225 1.81153 1.89572 2.76570 1.82609 2.18290 1.86905 1.68021 2.15327 1.68357 2.19207 1.79386 1.87266 1.80034 1.82396 1.82769 2.77640 2.96023 2.94633 2.84816 2.95161 3.07970 3.36383 3.17953 3.12301 -2.26166 2.13332 0.09135 -1.79686 1.77855 -0.10966 -0.19275 -2.57943 -2.31850 1.57800 2.27223 -0.11445 -2.90903 -0.89048 0.91884 0.84086 -1.04631 -0.91914 2.90881 0.89033 -1.15728 0.82394 -0.86194 1.04512 -0.82409 1.15708 1.01346 -0.90647 -1.04496 0.86228 -0.76818 -2.92611 0.76835 2.92666 0.90644 -1.01346 -1.77869 -0.09124 2.26167 0.10950 1.79694 -2.13333 0.11449 2.57941 -1.57798 -2.27253 0.19239 2.31818 -0.84065 1.04636 0.00001 0.00004 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00010 0.00205 -0.00227 -0.00006 0.00008 -0.00200 0.00005 -0.00034 0.00006 -0.00006 -0.00038 -0.00015 0.00004 0.00323 0.00297 0.00004 -0.00007 0.00008 -0.00012 0.00003 0.00175 0.00002 0.00007 0.00003 0.00009 -0.00018 0.00057 -0.00047 0.00032 0.00153 -0.00130 0.00126 0.00132 -0.00066 -0.00030 -0.00010 0.00134 -0.00024 0.00159 0.00114 -0.00296 -0.00091 -0.00031 0.00031 -0.00008 -0.00062 -0.00036 -0.00298 0.00130 0.00103 -0.00024 -0.00154 -0.00039 0.00153 0.00075 0.00021 -0.00016 0.00042 -0.00087 -0.00019 0.00122 0.00016 -0.00064 0.00002 0.00023 0.00031 0.00003 -0.00021 0.00005 -0.00302 -0.00260 -0.00210 -0.00168 -0.00318 -0.00276 0.00494 0.00220 0.00420 0.00146 0.00284 0.00011 0.00526 0.00601 0.00637 0.00610 0.00620 -0.00607 -0.00504 -0.00586 -0.00304 -0.00370 0.00289 0.00254 0.00385 0.00324 0.00143 0.00234 -0.00270 -0.00323 0.00149 -0.00067 -0.00165 0.00013 -0.00230 -0.00143 0.00332 0.00199 0.00300 0.00292 0.00159 0.00260 -0.00014 -0.00218 -0.00148 -0.00254 -0.00458 -0.00388 -0.00632 -0.00624 0.00003 0.00010 0.00205 -0.00227 -0.00006 0.00008 -0.00200 0.00005 -0.00034 0.00006 -0.00006 -0.00038 -0.00015 0.00004 0.00323 0.00297 0.00004 -0.00007 0.00008 -0.00012 0.00003 0.00175 0.00002 0.00007 0.00003 0.00009 -0.00018 0.00057 -0.00047 0.00032 0.00153 -0.00130 0.00126 0.00133 -0.00066 -0.00030 -0.00010 0.00134 -0.00024 0.00159 0.00114 -0.00296 -0.00090 -0.00031 0.00031 -0.00008 -0.00062 -0.00036 -0.00297 0.00130 0.00103 -0.00024 -0.00154 -0.00039 0.00153 0.00075 0.00021 -0.00016 0.00042 -0.00087 -0.00019 0.00122 0.00015 -0.00064 0.00002 0.00023 0.00031 0.00003 -0.00021 0.00005 -0.00301 -0.00260 -0.00209 -0.00168 -0.00318 -0.00276 0.00494 0.00220 0.00420 0.00146 0.00284 0.00011 0.00526 0.00601 0.00637 0.00610 0.00620 -0.00607 -0.00504 -0.00586 -0.00304 -0.00370 0.00289 0.00254 0.00385 0.00324 0.00143 0.00234 -0.00270 -0.00323 0.00149 -0.00068 -0.00165 0.00013 -0.00230 -0.00143 0.00332 0.00199 0.00300 0.00292 0.00159 0.00260 -0.00014 -0.00218 -0.00148 -0.00254 -0.00458 -0.00388 -0.00631 -0.00624 1.81750 1.89972 3.36046 3.68099 3.06687 1.83739 3.68099 1.85961 3.40649 1.85961 1.83813 3.40649 1.85995 1.81738 3.65232 3.65232 1.83612 1.83813 3.06687 1.85995 1.81738 3.36046 1.81750 1.89972 1.83612 1.83739 1.87250 2.19282 2.15288 1.79407 1.68510 1.67867 2.77762 2.83856 1.81091 1.89536 1.81217 2.83856 1.86881 1.82739 2.18393 2.76273 1.82310 1.82749 1.80076 1.81217 1.81091 1.89536 2.76273 1.82739 2.18392 1.86881 1.67867 2.15288 1.68510 2.19282 1.79407 1.87250 1.80076 1.82310 1.82749 2.77762 2.96039 2.94568 2.84819 2.95184 3.08001 3.36386 3.17931 3.12306 -2.26467 2.13073 0.08925 -1.79854 1.77537 -0.11242 -0.18781 -2.57723 -2.31431 1.57946 2.27507 -0.11435 -2.90377 -0.88446 0.92521 0.84696 -1.04011 -0.92521 2.90377 0.88446 -1.16032 0.82024 -0.85905 1.04766 -0.82024 1.16032 1.01489 -0.90414 -1.04765 0.85905 -0.76670 -2.92679 0.76670 2.92679 0.90413 -1.01489 -1.77537 -0.08925 2.26467 0.11242 1.79853 -2.13073 0.11435 2.57722 -1.57946 -2.27507 0.18781 2.31431 -0.84696 1.04011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000010 0.006283 0.001486 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.858613e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 280 A 272 A 272 416 280 40 40 508.1020809612 24 24 24 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) -0.0233154387 0.000000 0.961762 0.000000 1.005235 1.584421 0.000000 4.268790 5.135211 3.742742 0.000000 3.526486 4.400780 3.756130 3.722150 0.000000 2.616884 3.134358 1.622946 3.099305 4.352863 0.000000 2.966372 3.606087 2.089004 2.252490 4.259458 0.984033 0.000000 2.733981 3.445817 3.044496 3.227358 3.099293 3.880832 3.442706 0.000000 1.777195 2.464489 2.226868 3.554111 3.103227 3.357471 3.150802 0.984326 0.000000 3.041014 3.648960 2.141949 3.104180 4.051261 0.972733 1.540234 4.286107 3.813458 0.000000 3.295650 3.824652 3.732897 4.021718 3.865026 4.671640 4.229693 0.961696 1.565277 5.165575 0.000000 3.893205 4.669171 3.342698 0.972260 4.134895 2.757455 1.802838 2.893145 3.155718 3.065520 3.599399 0.000000 3.463750 4.248755 3.150601 1.539333 3.723509 3.065488 2.234216 1.963917 2.370917 3.456819 2.635659 0.971608 0.000000 4.019917 4.931415 4.196506 3.330842 0.984037 4.657001 4.352766 2.858230 3.171342 4.428409 3.574500 3.809991 3.351297 0.000000 3.553713 4.438119 3.811214 3.151690 1.540227 4.428310 4.051067 1.931016 2.378371 4.407437 2.605267 3.404556 2.747321 0.972735 0.000000 4.132470 4.879909 3.538292 3.439291 3.443015 2.858360 3.099430 4.977518 4.680397 1.931152 5.934834 3.910737 4.279763 3.881081 4.286291 0.000000 4.415343 5.264557 3.864085 2.777397 3.151151 3.171724 3.103662 4.680691 4.580072 2.378709 5.639119 3.436181 3.828061 3.357807 3.813817 0.984308 0.000000 5.006100 5.694659 4.384607 4.176550 4.229951 3.574702 3.865314 5.934862 5.638806 2.605465 6.893394 4.699112 5.157468 4.671914 5.165787 0.961698 1.565265 0.000000 4.932294 5.876877 4.533645 1.948955 2.966330 4.019898 3.526461 4.132350 4.414966 3.553724 5.006081 2.878111 3.154649 2.616828 3.040958 2.734032 1.777356 3.295940 0.000000 5.876876 6.826258 5.494471 2.604927 3.606036 4.931396 4.400746 4.879780 5.264185 4.438139 5.694651 3.574133 3.877167 3.134285 3.648893 3.445878 2.464542 3.824988 0.961766 0.000000 4.533649 5.494472 4.336059 2.291265 2.088912 4.196512 3.756113 3.538219 3.863726 3.811265 4.384590 3.082855 3.043045 1.622877 2.141929 3.044606 2.227106 3.733145 1.005248 1.584420 0.000000 2.878257 3.574317 3.083013 4.493195 1.802817 3.810322 4.135121 3.910684 3.435835 3.404940 4.698842 4.749102 4.485365 2.757442 3.065526 2.893450 3.155976 3.599503 3.893143 4.669095 3.342572 0.000000 3.154713 3.877294 3.043128 4.156008 2.234124 3.351585 3.723680 4.279575 3.827583 2.747676 5.157132 4.485284 4.423840 3.065370 3.456699 1.964166 2.371020 2.635728 3.463568 4.248577 3.150354 0.971617 0.000000 1.949100 2.605114 2.291389 4.440068 2.252438 3.331092 3.722311 3.439253 2.777093 3.151946 4.176278 4.493196 4.156113 3.099272 3.104168 3.227516 3.554347 4.021691 4.268694 5.135110 3.742611 0.972253 1.539267 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1821,1.0912,.3603;-2.9641,1.6509,.3717;-1.6133,1.3881,-.4135;.7794,-1.1811,-1.7105;.3713,-.7389,1.9626;-.5104,1.6339,-1.5785;-.3714,.7387,-1.9627;-1.8982,-1.609,.0396;-2.1784,-.6782,.1947;.3424,1.8424,-1.1597;-2.6909,-2.1524,.0749;-.0815,-1.0321,-2.1369;-.7297,-1.4233,-1.5279;.5103,-1.634,1.5784;-.3425,-1.8424,1.1595;1.8983,1.6091,-.0397;2.1788,.6785,-.1946;2.6908,2.1527,-.0747;2.182,-1.0912,-.3603;2.964,-1.6509,-.3717;1.6133,-1.388,.4136;.0816,1.032,2.1371;.7297,1.4231,1.528;-.7794,1.181,1.7107; 0.9597256 0.8745819 0.8408954 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= 272 RedAO= T EigKep= 3.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809934677025 -611.809934677 1 6.098352265128e+02 -2.463325943722e+03 7.336020170097e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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= 24. Will process 25 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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. 7321 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=700369293. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.24D-14 1.33D-09 XBig12= 3.55D+01 1.60D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.24D-14 1.33D-09 XBig12= 2.05D+00 3.40D-01. 72 vectors produced by pass 2 Test12= 1.24D-14 1.33D-09 XBig12= 1.52D-02 1.72D-02. 72 vectors produced by pass 3 Test12= 1.24D-14 1.33D-09 XBig12= 3.20D-05 9.08D-04. 72 vectors produced by pass 4 Test12= 1.24D-14 1.33D-09 XBig12= 3.31D-08 1.94D-05. 44 vectors produced by pass 5 Test12= 1.24D-14 1.33D-09 XBig12= 2.65D-11 6.57D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.33D-09 XBig12= 1.63D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 407 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 73.853 0.486 70.719 -1.800 0.485 65.928 87.473 0.722 83.264 -2.146 0.473 77.046 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT3042.400S Thu May 4 15:25:30 2023 -19.14892 -19.14892 -19.14254 -19.14253 -19.11524 -19.11523 -19.11317 -19.11315 -1.04373 -1.03992 -1.02977 -1.02650 -1.01052 -1.00676 -0.99687 -0.99350 -0.57013 -0.56853 -0.55200 -0.55037 -0.52764 -0.52622 -0.52548 -0.52204 -0.45223 -0.43322 -0.42978 -0.40865 -0.40371 -0.39432 -0.38889 -0.36669 -0.34633 -0.34324 -0.33889 -0.33715 -0.32258 -0.31880 -0.30619 -0.30455 -0.00950 0.01401 0.02926 0.04165 0.06924 0.07475 0.09562 0.09898 0.10642 0.11162 0.11760 0.13659 0.14223 0.15428 0.15988 0.16144 0.16718 0.17207 0.17477 0.18823 0.21255 0.21345 0.22005 0.22184 0.23089 0.23209 0.23583 0.24425 0.24499 0.24588 0.25043 0.25226 0.26083 0.27430 0.27590 0.28186 0.28757 0.29378 0.30317 0.32829 0.34847 0.37010 0.41741 0.42992 0.43371 0.44343 0.47678 0.50977 0.51275 0.51665 0.52197 0.54533 0.55415 0.55561 0.56468 0.56671 0.58051 0.58154 0.61827 0.62505 0.62628 0.65517 0.67528 0.68730 0.90727 0.91641 0.93579 0.94069 0.94691 0.97106 0.97525 0.99166 0.99498 1.00554 1.01469 1.01883 1.02734 1.03166 1.03574 1.06522 1.06878 1.07873 1.07998 1.08317 1.09636 1.10013 1.10557 1.19949 1.20240 1.21163 1.24357 1.26474 1.26811 1.27677 1.30524 1.31178 1.31935 1.32119 1.37838 1.38408 1.39232 1.40334 1.42468 1.43908 1.44243 1.46995 1.47515 1.49983 1.53056 1.53187 1.54257 1.56854 1.58520 1.58603 1.61228 1.63000 1.64202 1.68224 1.69388 1.70308 1.72535 1.72825 1.75709 1.77987 1.79966 1.80286 1.82117 1.85764 2.01562 2.02733 2.03176 2.03309 2.15846 2.16161 2.21310 2.23464 2.25506 2.27417 2.30492 2.31542 2.33795 2.33911 2.42668 2.43699 2.48450 2.48487 2.51232 2.51614 2.60573 2.63086 2.63927 2.65431 2.66710 2.72355 2.75957 2.77982 2.79395 2.81910 2.82097 2.87564 3.04402 3.05898 3.07364 3.07569 3.11237 3.12182 3.13009 3.13208 3.13414 3.14002 3.14236 3.15332 3.16877 3.18459 3.19921 3.22215 3.28761 3.29201 3.31754 3.33446 3.34797 3.35049 3.35808 3.36418 3.64582 3.64858 3.68722 3.69412 3.72197 3.73274 3.76072 3.78166 3.87840 3.88632 3.90806 3.91830 3.92124 3.92653 3.93563 3.93927 4.97660 4.98646 5.01159 5.01279 5.01309 5.02414 5.03653 5.08400 5.36666 5.37261 5.37748 5.42181 5.45701 5.45813 5.48566 5.50411 5.63121 5.63418 5.65727 5.66765 5.67523 5.67715 5.72634 5.73165 49.89047 49.90543 49.91177 49.92271 49.92702 49.93988 49.94107 49.96632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.767385 0.313356 0.415208 0.335248 0.364346 -0.667469 0.364329 -0.714774 0.371028 0.340236 0.313288 -0.638638 0.335577 -0.667506 0.340255 -0.714703 0.370955 0.313281 -0.767381 0.313335 0.415226 -0.638613 0.335566 0.335234 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 6 8 12 14 16 19 22 O O O O O O O O -0.038821 0.037096 -0.030459 0.032188 0.037095 -0.030468 -0.038819 0.032188 -0.00000 2.72527929e-05 2.96090676e-04 3.43258263e-04 7.38525595e+01 4.86192497e-01 7.07193709e+01 -1.79964511e+00 4.84997879e-01 6.59276597e+01 -6.9195 -1.9469 -0.0006 -0.0004 0.0009 5.1498 71.1688 74.3668 79.9239 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 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AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1794,-.5092,2.1052;1.5533,-.541,2.9907;.4535,.1861,2.1119;-2.1397,-.191,-.5603;1.4537,-.6645,-1.4072;-.7624,1.2232,1.8289;-1.454,.6645,1.4073;-.1129,-2.4073,.6212;.4126,-1.8694,1.2563;-.4921,1.8327,1.1207;-.0982,-3.3146,.9395;-2.2909,-.5238,.3406;-1.7311,-1.3149,.4089;.762,-1.2232,-1.8288;.4917,-1.8327,-1.1204;.1126,2.4075,-.621;-.4128,1.8698,-1.2564;.0983,3.3149,-.9392;-1.1795,.5093,-2.105;-1.5534,.541,-2.9906;-.4536,-.1861,-2.1118;2.2908,.5237,-.3407;1.7309,1.3148,-.409;2.1396,.191,.5603; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 280 A 272 A 272 416 280 40 40 508.1020809612 24 24 24 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) -0.0233154387 0.000000 0.961762 0.000000 1.005235 1.584421 0.000000 4.268790 5.135211 3.742742 0.000000 3.526486 4.400780 3.756130 3.722150 0.000000 2.616884 3.134358 1.622946 3.099305 4.352863 0.000000 2.966372 3.606087 2.089004 2.252490 4.259458 0.984033 0.000000 2.733981 3.445817 3.044496 3.227358 3.099293 3.880832 3.442706 0.000000 1.777195 2.464489 2.226868 3.554111 3.103227 3.357471 3.150802 0.984326 0.000000 3.041014 3.648960 2.141949 3.104180 4.051261 0.972733 1.540234 4.286107 3.813458 0.000000 3.295650 3.824652 3.732897 4.021718 3.865026 4.671640 4.229693 0.961696 1.565277 5.165575 0.000000 3.893205 4.669171 3.342698 0.972260 4.134895 2.757455 1.802838 2.893145 3.155718 3.065520 3.599399 0.000000 3.463750 4.248755 3.150601 1.539333 3.723509 3.065488 2.234216 1.963917 2.370917 3.456819 2.635659 0.971608 0.000000 4.019917 4.931415 4.196506 3.330842 0.984037 4.657001 4.352766 2.858230 3.171342 4.428409 3.574500 3.809991 3.351297 0.000000 3.553713 4.438119 3.811214 3.151690 1.540227 4.428310 4.051067 1.931016 2.378371 4.407437 2.605267 3.404556 2.747321 0.972735 0.000000 4.132470 4.879909 3.538292 3.439291 3.443015 2.858360 3.099430 4.977518 4.680397 1.931152 5.934834 3.910737 4.279763 3.881081 4.286291 0.000000 4.415343 5.264557 3.864085 2.777397 3.151151 3.171724 3.103662 4.680691 4.580072 2.378709 5.639119 3.436181 3.828061 3.357807 3.813817 0.984308 0.000000 5.006100 5.694659 4.384607 4.176550 4.229951 3.574702 3.865314 5.934862 5.638806 2.605465 6.893394 4.699112 5.157468 4.671914 5.165787 0.961698 1.565265 0.000000 4.932294 5.876877 4.533645 1.948955 2.966330 4.019898 3.526461 4.132350 4.414966 3.553724 5.006081 2.878111 3.154649 2.616828 3.040958 2.734032 1.777356 3.295940 0.000000 5.876876 6.826258 5.494471 2.604927 3.606036 4.931396 4.400746 4.879780 5.264185 4.438139 5.694651 3.574133 3.877167 3.134285 3.648893 3.445878 2.464542 3.824988 0.961766 0.000000 4.533649 5.494472 4.336059 2.291265 2.088912 4.196512 3.756113 3.538219 3.863726 3.811265 4.384590 3.082855 3.043045 1.622877 2.141929 3.044606 2.227106 3.733145 1.005248 1.584420 0.000000 2.878257 3.574317 3.083013 4.493195 1.802817 3.810322 4.135121 3.910684 3.435835 3.404940 4.698842 4.749102 4.485365 2.757442 3.065526 2.893450 3.155976 3.599503 3.893143 4.669095 3.342572 0.000000 3.154713 3.877294 3.043128 4.156008 2.234124 3.351585 3.723680 4.279575 3.827583 2.747676 5.157132 4.485284 4.423840 3.065370 3.456699 1.964166 2.371020 2.635728 3.463568 4.248577 3.150354 0.971617 0.000000 1.949100 2.605114 2.291389 4.440068 2.252438 3.331092 3.722311 3.439253 2.777093 3.151946 4.176278 4.493196 4.156113 3.099272 3.104168 3.227516 3.554347 4.021691 4.268694 5.135110 3.742611 0.972253 1.539267 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1821,1.0912,.3603;-2.9641,1.6509,.3717;-1.6133,1.3881,-.4135;.7794,-1.1811,-1.7105;.3713,-.7389,1.9626;-.5104,1.6339,-1.5785;-.3714,.7387,-1.9627;-1.8982,-1.609,.0396;-2.1784,-.6782,.1947;.3424,1.8424,-1.1597;-2.6909,-2.1524,.0749;-.0815,-1.0321,-2.1369;-.7297,-1.4233,-1.5279;.5103,-1.634,1.5784;-.3425,-1.8424,1.1595;1.8983,1.6091,-.0397;2.1788,.6785,-.1946;2.6908,2.1527,-.0747;2.182,-1.0912,-.3603;2.964,-1.6509,-.3717;1.6133,-1.388,.4136;.0816,1.032,2.1371;.7297,1.4231,1.528;-.7794,1.181,1.7107; 0.9597256 0.8745819 0.8408954 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= 272 RedAO= T EigKep= 3.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809934677027 -611.809934677 1 6.098352248174e+02 -2.463325942618e+03 7.336020176006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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. PT42S Thu May 4 15:25:35 2023 -19.14892 -19.14892 -19.14254 -19.14253 -19.11524 -19.11523 -19.11317 -19.11315 -1.04373 -1.03992 -1.02977 -1.02650 -1.01052 -1.00676 -0.99687 -0.99350 -0.57013 -0.56853 -0.55200 -0.55037 -0.52764 -0.52622 -0.52548 -0.52204 -0.45223 -0.43322 -0.42978 -0.40865 -0.40371 -0.39432 -0.38889 -0.36669 -0.34633 -0.34324 -0.33889 -0.33715 -0.32258 -0.31880 -0.30619 -0.30455 -0.00950 0.01401 0.02926 0.04165 0.06924 0.07475 0.09562 0.09898 0.10642 0.11162 0.11760 0.13659 0.14223 0.15428 0.15988 0.16144 0.16718 0.17207 0.17477 0.18823 0.21255 0.21345 0.22005 0.22184 0.23089 0.23209 0.23583 0.24425 0.24499 0.24588 0.25043 0.25226 0.26083 0.27430 0.27590 0.28186 0.28757 0.29378 0.30317 0.32829 0.34847 0.37010 0.41741 0.42992 0.43371 0.44343 0.47678 0.50977 0.51275 0.51665 0.52197 0.54533 0.55415 0.55561 0.56468 0.56671 0.58051 0.58154 0.61827 0.62505 0.62628 0.65517 0.67528 0.68730 0.90727 0.91641 0.93579 0.94069 0.94691 0.97106 0.97525 0.99166 0.99498 1.00554 1.01469 1.01883 1.02734 1.03166 1.03574 1.06522 1.06878 1.07873 1.07998 1.08317 1.09636 1.10013 1.10557 1.19949 1.20240 1.21163 1.24357 1.26474 1.26811 1.27677 1.30524 1.31178 1.31935 1.32119 1.37838 1.38408 1.39232 1.40334 1.42468 1.43908 1.44243 1.46995 1.47515 1.49983 1.53056 1.53187 1.54257 1.56854 1.58520 1.58603 1.61228 1.63000 1.64202 1.68224 1.69388 1.70308 1.72535 1.72825 1.75709 1.77987 1.79966 1.80286 1.82117 1.85764 2.01562 2.02733 2.03176 2.03309 2.15846 2.16161 2.21310 2.23464 2.25506 2.27417 2.30492 2.31542 2.33795 2.33911 2.42668 2.43699 2.48450 2.48487 2.51232 2.51614 2.60573 2.63086 2.63927 2.65431 2.66710 2.72355 2.75957 2.77982 2.79395 2.81910 2.82097 2.87564 3.04402 3.05898 3.07364 3.07569 3.11237 3.12182 3.13009 3.13208 3.13414 3.14002 3.14236 3.15332 3.16877 3.18459 3.19921 3.22215 3.28761 3.29201 3.31754 3.33446 3.34797 3.35049 3.35808 3.36418 3.64582 3.64858 3.68722 3.69412 3.72197 3.73274 3.76072 3.78166 3.87840 3.88632 3.90806 3.91830 3.92124 3.92653 3.93563 3.93927 4.97660 4.98646 5.01159 5.01279 5.01309 5.02414 5.03653 5.08400 5.36666 5.37261 5.37748 5.42181 5.45701 5.45813 5.48566 5.50411 5.63121 5.63418 5.65727 5.66765 5.67523 5.67715 5.72634 5.73165 49.89047 49.90543 49.91177 49.92271 49.92702 49.93988 49.94107 49.96632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.767385 0.313356 0.415208 0.335248 0.364346 -0.667469 0.364329 -0.714775 0.371028 0.340236 0.313288 -0.638637 0.335577 -0.667506 0.340255 -0.714703 0.370955 0.313281 -0.767381 0.313335 0.415226 -0.638612 0.335566 0.335234 -0.00000 0.0001 0.0008 0.0009 0.0012 -28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991 22.2552 0.3664 -22.6216 3.4033 -4.5599 1.4991 -0.0007 0.0088 -0.0007 0.0032 0.0035 0.0048 0.0003 -0.0003 0.0016 0.0017 -487.7508 -638.2532 -766.6955 3.4110 -24.8736 40.0941 28.2005 -18.6712 -19.9902 -109.4495 -235.8953 -275.4254 11.2590 -22.7557 8.9679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Wavefunction 8h2O-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8099347 RMSD=2.600e-09 Dipole=0.0004102,0.0001947,0.0000012 Quadrupole=-11.5333875,8.4538992,3.0794883,-0.8003857,10.1274957,-9.343629 PG=C01 [X(H16O8)] 0 1.1793977661 -0.5092363467 2.105159807 0 1.5532592713 -0.5409885522 2.990713754 0 0.453522427 0.186146032 2.1119391927 0 -2.1397135628 -0.1910185681 -0.5603238446 0 1.453746726 -0.6645491877 -1.4072057163 0 -0.762367913 1.2231990232 1.8289435188 0 -1.4540140806 0.664453888 1.4073381545 0 -0.1128542314 -2.4072655545 0.6211718878 0 0.4126408353 -1.8693876952 1.2563407439 0 -0.4920787441 1.8327113556 1.1206730558 0 -0.0981925206 -3.3146363791 0.9394829498 0 -2.2909370993 -0.5237755815 0.3406167246 0 -1.7311094714 -1.3149487611 0.4088869432 0 0.7620248501 -1.2232462867 -1.8287595135 0 0.4917051196 -1.8326828535 -1.1204326419 0 0.1125688613 2.4074942498 -0.6209852269 0 -0.4127855229 1.869829837 -1.2564241793 0 0.0982546519 3.3149094469 -0.9391915476 0 -1.1795456375 0.5093192017 -2.1050013323 0 -1.5534248594 0.5410309011 -2.9905529941 0 -0.4536487093 -0.186058639 -2.1117925778 0 2.2908305263 0.5237070035 -0.3406754327 0 1.7309300547 1.3148382192 -0.4089556558 0 2.139591043 0.191050213 0.5602916405 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1794,-.5092,2.1052;1.5533,-.541,2.9907;.4535,.1861,2.1119;-2.1397,-.191,-.5603;1.4537,-.6645,-1.4072;-.7624,1.2232,1.8289;-1.454,.6645,1.4073;-.1129,-2.4073,.6212;.4126,-1.8694,1.2563;-.4921,1.8327,1.1207;-.0982,-3.3146,.9395;-2.2909,-.5238,.3406;-1.7311,-1.3149,.4089;.762,-1.2232,-1.8288;.4917,-1.8327,-1.1204;.1126,2.4075,-.621;-.4128,1.8698,-1.2564;.0983,3.3149,-.9392;-1.1795,.5093,-2.105;-1.5534,.541,-2.9906;-.4536,-.1861,-2.1118;2.2908,.5237,-.3407;1.7309,1.3148,-.409;2.1396,.191,.5603; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 280 A 272 A 272 416 280 40 40 508.1020809612 24 24 24 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) -0.0233154387 0.000000 0.961762 0.000000 1.005235 1.584421 0.000000 4.268790 5.135211 3.742742 0.000000 3.526486 4.400780 3.756130 3.722150 0.000000 2.616884 3.134358 1.622946 3.099305 4.352863 0.000000 2.966372 3.606087 2.089004 2.252490 4.259458 0.984033 0.000000 2.733981 3.445817 3.044496 3.227358 3.099293 3.880832 3.442706 0.000000 1.777195 2.464489 2.226868 3.554111 3.103227 3.357471 3.150802 0.984326 0.000000 3.041014 3.648960 2.141949 3.104180 4.051261 0.972733 1.540234 4.286107 3.813458 0.000000 3.295650 3.824652 3.732897 4.021718 3.865026 4.671640 4.229693 0.961696 1.565277 5.165575 0.000000 3.893205 4.669171 3.342698 0.972260 4.134895 2.757455 1.802838 2.893145 3.155718 3.065520 3.599399 0.000000 3.463750 4.248755 3.150601 1.539333 3.723509 3.065488 2.234216 1.963917 2.370917 3.456819 2.635659 0.971608 0.000000 4.019917 4.931415 4.196506 3.330842 0.984037 4.657001 4.352766 2.858230 3.171342 4.428409 3.574500 3.809991 3.351297 0.000000 3.553713 4.438119 3.811214 3.151690 1.540227 4.428310 4.051067 1.931016 2.378371 4.407437 2.605267 3.404556 2.747321 0.972735 0.000000 4.132470 4.879909 3.538292 3.439291 3.443015 2.858360 3.099430 4.977518 4.680397 1.931152 5.934834 3.910737 4.279763 3.881081 4.286291 0.000000 4.415343 5.264557 3.864085 2.777397 3.151151 3.171724 3.103662 4.680691 4.580072 2.378709 5.639119 3.436181 3.828061 3.357807 3.813817 0.984308 0.000000 5.006100 5.694659 4.384607 4.176550 4.229951 3.574702 3.865314 5.934862 5.638806 2.605465 6.893394 4.699112 5.157468 4.671914 5.165787 0.961698 1.565265 0.000000 4.932294 5.876877 4.533645 1.948955 2.966330 4.019898 3.526461 4.132350 4.414966 3.553724 5.006081 2.878111 3.154649 2.616828 3.040958 2.734032 1.777356 3.295940 0.000000 5.876876 6.826258 5.494471 2.604927 3.606036 4.931396 4.400746 4.879780 5.264185 4.438139 5.694651 3.574133 3.877167 3.134285 3.648893 3.445878 2.464542 3.824988 0.961766 0.000000 4.533649 5.494472 4.336059 2.291265 2.088912 4.196512 3.756113 3.538219 3.863726 3.811265 4.384590 3.082855 3.043045 1.622877 2.141929 3.044606 2.227106 3.733145 1.005248 1.584420 0.000000 2.878257 3.574317 3.083013 4.493195 1.802817 3.810322 4.135121 3.910684 3.435835 3.404940 4.698842 4.749102 4.485365 2.757442 3.065526 2.893450 3.155976 3.599503 3.893143 4.669095 3.342572 0.000000 3.154713 3.877294 3.043128 4.156008 2.234124 3.351585 3.723680 4.279575 3.827583 2.747676 5.157132 4.485284 4.423840 3.065370 3.456699 1.964166 2.371020 2.635728 3.463568 4.248577 3.150354 0.971617 0.000000 1.949100 2.605114 2.291389 4.440068 2.252438 3.331092 3.722311 3.439253 2.777093 3.151946 4.176278 4.493196 4.156113 3.099272 3.104168 3.227516 3.554347 4.021691 4.268694 5.135110 3.742611 0.972253 1.539267 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1821,1.0912,.3603;-2.9641,1.6509,.3717;-1.6133,1.3881,-.4135;.7794,-1.1811,-1.7105;.3713,-.7389,1.9626;-.5104,1.6339,-1.5785;-.3714,.7387,-1.9627;-1.8982,-1.609,.0396;-2.1784,-.6782,.1947;.3424,1.8424,-1.1597;-2.6909,-2.1524,.0749;-.0815,-1.0321,-2.1369;-.7297,-1.4233,-1.5279;.5103,-1.634,1.5784;-.3425,-1.8424,1.1595;1.8983,1.6091,-.0397;2.1788,.6785,-.1946;2.6908,2.1527,-.0747;2.182,-1.0912,-.3603;2.964,-1.6509,-.3717;1.6133,-1.388,.4136;.0816,1.032,2.1371;.7297,1.4231,1.528;-.7794,1.181,1.7107; 0.9597256 0.8745819 0.8408954 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= 272 RedAO= T EigKep= 3.78D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 280 280 280 280 280 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.809934677026 -611.809934677 1 6.098352248174e+02 -2.463325942618e+03 7.336020176006e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415415034 LenY= 1415336193 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 7.2348 171.37 0.0000 0.000 40 41 0.70024 -611.544059838 2 Singlet-A 7.2774 170.37 0.0531 0.000 39 41 0.69943 3 Singlet-A 7.6009 163.12 0.0761 0.000 38 41 0.69203 40 43 0.10261 4 Singlet-A 7.6870 161.29 0.0000 0.000 37 41 0.69191 39 43 -0.10260 5 Singlet-A 7.9100 156.74 0.0192 0.000 34 41 -0.10940 35 42 0.16532 36 41 0.47679 40 42 -0.46175 6 Singlet-A 7.9576 155.81 0.0217 0.000 35 42 0.14387 36 41 0.43573 40 42 0.52567 7 Singlet-A 7.9666 155.63 0.0000 0.000 35 41 0.58311 36 42 0.23142 39 42 -0.26506 8 Singlet-A 7.9834 155.30 0.0000 0.000 35 41 0.25129 39 42 0.64564 9 Singlet-A 8.1446 152.23 0.0002 0.000 33 41 0.61375 34 42 0.24954 35 44 -0.10583 36 43 -0.15129 10 Singlet-A 8.1472 152.18 0.1749 0.000 33 42 0.21008 34 41 0.63019 35 43 -0.11234 36 41 0.10412 40 43 0.11366 11 Singlet-A 8.3020 149.34 0.0000 0.000 38 42 0.68436 40 44 0.13475 12 Singlet-A 8.3525 148.44 0.0023 0.000 38 41 -0.11456 40 43 0.68141 13 Singlet-A 8.3913 147.75 0.0000 0.000 37 41 0.10520 39 43 0.68837 14 Singlet-A 8.4130 147.37 0.0201 0.000 37 42 0.68389 39 44 -0.14625 15 Singlet-A 8.6912 142.66 0.0000 0.000 32 41 0.12673 38 42 0.10010 38 43 0.59003 40 44 -0.31551 16 Singlet-A 8.7475 141.74 0.0000 0.000 32 41 0.14097 33 44 -0.11476 35 41 -0.27724 36 42 0.58338 38 43 -0.12338 17 Singlet-A 8.7616 141.51 0.0000 0.000 32 41 0.15671 34 42 0.12815 38 43 0.29098 40 44 0.59058 18 Singlet-A 8.7749 141.29 0.0141 0.000 35 42 -0.29663 36 41 0.12616 37 42 0.11841 37 43 0.28653 39 44 0.52699 19 Singlet-A 8.7951 140.97 0.0081 0.000 34 44 -0.11828 35 42 0.52787 36 41 -0.22087 37 43 0.19948 39 44 0.27288 20 Singlet-A 8.8402 140.25 0.0242 0.000 37 43 0.59389 39 44 -0.34793 PT2941.400S Thu May 4 15:31:44 2023 -19.14892 -19.14892 -19.14254 -19.14253 -19.11524 -19.11523 -19.11317 -19.11315 -1.04373 -1.03992 -1.02977 -1.02650 -1.01052 -1.00676 -0.99687 -0.99350 -0.57013 -0.56853 -0.55200 -0.55037 -0.52764 -0.52622 -0.52548 -0.52204 -0.45223 -0.43322 -0.42978 -0.40865 -0.40371 -0.39432 -0.38889 -0.36669 -0.34633 -0.34324 -0.33889 -0.33715 -0.32258 -0.31880 -0.30619 -0.30455 -0.00950 0.01401 0.02926 0.04165 0.06924 0.07475 0.09562 0.09898 0.10642 0.11162 0.11760 0.13659 0.14223 0.15428 0.15988 0.16144 0.16718 0.17207 0.17477 0.18823 0.21255 0.21345 0.22005 0.22184 0.23089 0.23209 0.23583 0.24425 0.24499 0.24588 0.25043 0.25226 0.26083 0.27430 0.27590 0.28186 0.28757 0.29378 0.30317 0.32829 0.34847 0.37010 0.41741 0.42992 0.43371 0.44343 0.47678 0.50977 0.51275 0.51665 0.52197 0.54533 0.55415 0.55561 0.56468 0.56671 0.58051 0.58154 0.61827 0.62505 0.62628 0.65517 0.67528 0.68730 0.90727 0.91641 0.93579 0.94069 0.94691 0.97106 0.97525 0.99166 0.99498 1.00554 1.01469 1.01883 1.02734 1.03166 1.03574 1.06522 1.06878 1.07873 1.07998 1.08317 1.09636 1.10013 1.10557 1.19949 1.20240 1.21163 1.24357 1.26474 1.26811 1.27677 1.30524 1.31178 1.31935 1.32119 1.37838 1.38408 1.39232 1.40334 1.42468 1.43908 1.44243 1.46995 1.47515 1.49983 1.53056 1.53187 1.54257 1.56854 1.58520 1.58603 1.61228 1.63000 1.64202 1.68224 1.69388 1.70308 1.72535 1.72825 1.75709 1.77987 1.79966 1.80286 1.82117 1.85764 2.01562 2.02733 2.03176 2.03309 2.15846 2.16161 2.21310 2.23464 2.25506 2.27417 2.30492 2.31542 2.33795 2.33911 2.42668 2.43699 2.48450 2.48487 2.51232 2.51614 2.60573 2.63086 2.63927 2.65431 2.66710 2.72355 2.75957 2.77982 2.79395 2.81910 2.82097 2.87564 3.04402 3.05898 3.07364 3.07569 3.11237 3.12182 3.13009 3.13208 3.13414 3.14002 3.14236 3.15332 3.16877 3.18459 3.19921 3.22215 3.28761 3.29201 3.31754 3.33446 3.34797 3.35049 3.35808 3.36418 3.64582 3.64858 3.68722 3.69412 3.72197 3.73274 3.76072 3.78166 3.87840 3.88632 3.90806 3.91830 3.92124 3.92653 3.93563 3.93927 4.97660 4.98646 5.01159 5.01279 5.01309 5.02414 5.03653 5.08400 5.36666 5.37261 5.37748 5.42181 5.45701 5.45813 5.48566 5.50411 5.63121 5.63418 5.65727 5.66765 5.67523 5.67715 5.72634 5.73165 49.89047 49.90543 49.91177 49.92271 49.92702 49.93988 49.94107 49.96632 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.767385 0.313356 0.415208 0.335248 0.364346 -0.667469 0.364329 -0.714775 0.371028 0.340236 0.313288 -0.638637 0.335577 -0.667506 0.340255 -0.714703 0.370955 0.313281 -0.767381 0.313335 0.415226 -0.638612 0.335566 0.335234 -0.00000 0.0001 0.0008 0.0009 0.0012 -28.4791 -50.3679 -73.3559 3.4033 -4.5599 1.4991 22.2552 0.3664 -22.6216 3.4033 -4.5599 1.4991 -0.0007 0.0088 -0.0007 0.0032 0.0035 0.0048 0.0003 -0.0003 0.0016 0.0017 -487.7508 -638.2532 -766.6955 3.4110 -24.8736 40.0941 28.2005 -18.6712 -19.9902 -109.4495 -235.8953 -275.4254 11.2590 -22.7557 8.9679 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Electronic spectrum 8h2O-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8099347 RMSD=2.600e-09 PG=C01 [X(H16O8)] 0 1.1793977661 -0.5092363467 2.105159807 0 1.5532592713 -0.5409885522 2.990713754 0 0.453522427 0.186146032 2.1119391927 0 -2.1397135628 -0.1910185681 -0.5603238446 0 1.453746726 -0.6645491877 -1.4072057163 0 -0.762367913 1.2231990232 1.8289435188 0 -1.4540140806 0.664453888 1.4073381545 0 -0.1128542314 -2.4072655545 0.6211718878 0 0.4126408353 -1.8693876952 1.2563407439 0 -0.4920787441 1.8327113556 1.1206730558 0 -0.0981925206 -3.3146363791 0.9394829498 0 -2.2909370993 -0.5237755815 0.3406167246 0 -1.7311094714 -1.3149487611 0.4088869432 0 0.7620248501 -1.2232462867 -1.8287595135 0 0.4917051196 -1.8326828535 -1.1204326419 0 0.1125688613 2.4074942498 -0.6209852269 0 -0.4127855229 1.869829837 -1.2564241793 0 0.0982546519 3.3149094469 -0.9391915476 0 -1.1795456375 0.5093192017 -2.1050013323 0 -1.5534248594 0.5410309011 -2.9905529941 0 -0.4536487093 -0.186058639 -2.1117925778 0 2.2908305263 0.5237070035 -0.3406754327 0 1.7309300547 1.3148382192 -0.4089556558 0 2.139591043 0.191050213 0.5602916405 Gaussian 16 4-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 66 C1[X(H16O8)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1794,-.5092,2.1052;1.5533,-.541,2.9907;.4535,.1861,2.1119;-2.1397,-.191,-.5603;1.4537,-.6645,-1.4072;-.7624,1.2232,1.8289;-1.454,.6645,1.4073;-.1129,-2.4073,.6212;.4126,-1.8694,1.2563;-.4921,1.8327,1.1207;-.0982,-3.3146,.9395;-2.2909,-.5238,.3406;-1.7311,-1.3149,.4089;.762,-1.2232,-1.8288;.4917,-1.8327,-1.1204;.1126,2.4075,-.621;-.4128,1.8698,-1.2564;.0983,3.3149,-.9392;-1.1795,.5093,-2.105;-1.5534,.541,-2.9906;-.4536,-.1861,-2.1118;2.2908,.5237,-.3407;1.7309,1.3148,-.409;2.1396,.191,.5603; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/8H2O/8h2O-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 8h2O-solo CONF4 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 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 504 A 456 A 456 640 504 40 40 508.1020809612 24 24 24 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) -0.0233154387 0.000000 0.961762 0.000000 1.005235 1.584421 0.000000 4.268790 5.135211 3.742742 0.000000 3.526486 4.400780 3.756130 3.722150 0.000000 2.616884 3.134358 1.622946 3.099305 4.352863 0.000000 2.966372 3.606087 2.089004 2.252490 4.259458 0.984033 0.000000 2.733981 3.445817 3.044496 3.227358 3.099293 3.880832 3.442706 0.000000 1.777195 2.464489 2.226868 3.554111 3.103227 3.357471 3.150802 0.984326 0.000000 3.041014 3.648960 2.141949 3.104180 4.051261 0.972733 1.540234 4.286107 3.813458 0.000000 3.295650 3.824652 3.732897 4.021718 3.865026 4.671640 4.229693 0.961696 1.565277 5.165575 0.000000 3.893205 4.669171 3.342698 0.972260 4.134895 2.757455 1.802838 2.893145 3.155718 3.065520 3.599399 0.000000 3.463750 4.248755 3.150601 1.539333 3.723509 3.065488 2.234216 1.963917 2.370917 3.456819 2.635659 0.971608 0.000000 4.019917 4.931415 4.196506 3.330842 0.984037 4.657001 4.352766 2.858230 3.171342 4.428409 3.574500 3.809991 3.351297 0.000000 3.553713 4.438119 3.811214 3.151690 1.540227 4.428310 4.051067 1.931016 2.378371 4.407437 2.605267 3.404556 2.747321 0.972735 0.000000 4.132470 4.879909 3.538292 3.439291 3.443015 2.858360 3.099430 4.977518 4.680397 1.931152 5.934834 3.910737 4.279763 3.881081 4.286291 0.000000 4.415343 5.264557 3.864085 2.777397 3.151151 3.171724 3.103662 4.680691 4.580072 2.378709 5.639119 3.436181 3.828061 3.357807 3.813817 0.984308 0.000000 5.006100 5.694659 4.384607 4.176550 4.229951 3.574702 3.865314 5.934862 5.638806 2.605465 6.893394 4.699112 5.157468 4.671914 5.165787 0.961698 1.565265 0.000000 4.932294 5.876877 4.533645 1.948955 2.966330 4.019898 3.526461 4.132350 4.414966 3.553724 5.006081 2.878111 3.154649 2.616828 3.040958 2.734032 1.777356 3.295940 0.000000 5.876876 6.826258 5.494471 2.604927 3.606036 4.931396 4.400746 4.879780 5.264185 4.438139 5.694651 3.574133 3.877167 3.134285 3.648893 3.445878 2.464542 3.824988 0.961766 0.000000 4.533649 5.494472 4.336059 2.291265 2.088912 4.196512 3.756113 3.538219 3.863726 3.811265 4.384590 3.082855 3.043045 1.622877 2.141929 3.044606 2.227106 3.733145 1.005248 1.584420 0.000000 2.878257 3.574317 3.083013 4.493195 1.802817 3.810322 4.135121 3.910684 3.435835 3.404940 4.698842 4.749102 4.485365 2.757442 3.065526 2.893450 3.155976 3.599503 3.893143 4.669095 3.342572 0.000000 3.154713 3.877294 3.043128 4.156008 2.234124 3.351585 3.723680 4.279575 3.827583 2.747676 5.157132 4.485284 4.423840 3.065370 3.456699 1.964166 2.371020 2.635728 3.463568 4.248577 3.150354 0.971617 0.000000 1.949100 2.605114 2.291389 4.440068 2.252438 3.331092 3.722311 3.439253 2.777093 3.151946 4.176278 4.493196 4.156113 3.099272 3.104168 3.227516 3.554347 4.021691 4.268694 5.135110 3.742611 0.972253 1.539267 0.000000 H16O8 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 127.99519999999998 AuxInfo=1/0/N:1;6;8;12;14;16;19;22;2;3;4;5;7;9;10;11;13;15;17;18;20;21;23;24/rA:24nO0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1821,1.0912,.3603;-2.9641,1.6509,.3717;-1.6133,1.3881,-.4135;.7794,-1.1811,-1.7105;.3713,-.7389,1.9626;-.5104,1.6339,-1.5785;-.3714,.7387,-1.9627;-1.8982,-1.609,.0396;-2.1784,-.6782,.1947;.3424,1.8424,-1.1597;-2.6909,-2.1524,.0749;-.0815,-1.0321,-2.1369;-.7297,-1.4233,-1.5279;.5103,-1.634,1.5784;-.3425,-1.8424,1.1595;1.8983,1.6091,-.0397;2.1788,.6785,-.1946;2.6908,2.1527,-.0747;2.182,-1.0912,-.3603;2.964,-1.6509,-.3717;1.6133,-1.388,.4136;.0816,1.032,2.1371;.7297,1.4231,1.528;-.7794,1.181,1.7107; 0.9597256 0.8745819 0.8408954 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= 456 RedAO= T EigKep= 2.42D-04 NBF= 456 NBsUse= 456 1.00D-06 EigRej= -1.00D+00 NBFU= 456 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= 498 498 498 498 498 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 1 1 -611.816341061618 -611.834386304171 -0.018045242552 -611.834510124202 -0.000123820032 -611.834591921308 -0.000081797106 -611.834605336046 -0.000013414738 -611.834605741703 -0.000000405657 -611.834605778732 -0.000000037029 -611.834605785916 -0.000000007184 -611.834605785915 0.000000000001 -611.834605786 9 6.097666872155e+02 -2.463442120918e+03 7.337620623939e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415060442 LenY= 1414805922 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. PT1006.600S Thu May 4 15:33:50 2023 -19.14681 -19.14681 -19.14029 -19.14027 -19.11433 -19.11433 -19.11266 -19.11264 -1.04074 -1.03688 -1.02682 -1.02347 -1.00828 -1.00439 -0.99465 -0.99117 -0.56698 -0.56533 -0.54879 -0.54714 -0.52566 -0.52411 -0.52343 -0.51998 -0.45084 -0.43151 -0.42852 -0.40705 -0.40358 -0.39364 -0.38888 -0.36656 -0.34475 -0.34206 -0.33732 -0.33551 -0.32183 -0.31822 -0.30615 -0.30455 -0.00951 0.01351 0.02920 0.04088 0.06825 0.07420 0.09564 0.09944 0.10708 0.11011 0.11801 0.13710 0.14106 0.15303 0.15997 0.16091 0.16547 0.17109 0.17228 0.18783 0.20923 0.21085 0.21707 0.21833 0.22724 0.22996 0.23313 0.24128 0.24206 0.24354 0.24677 0.25103 0.25970 0.27047 0.27330 0.28074 0.28595 0.29014 0.29969 0.32178 0.33388 0.34656 0.39943 0.40539 0.41950 0.42580 0.44800 0.46163 0.47507 0.47589 0.49411 0.50269 0.50555 0.51239 0.51335 0.51407 0.53276 0.55077 0.55594 0.55691 0.57326 0.58568 0.60461 0.62094 0.63042 0.63726 0.64844 0.65135 0.65763 0.66411 0.67871 0.68730 0.69094 0.69618 0.70310 0.75909 0.77730 0.79393 0.81048 0.82645 0.83371 0.83784 0.84255 0.84564 0.85571 0.85671 0.88038 0.88510 0.90647 0.90868 0.91031 0.91955 0.92304 0.92914 0.93470 0.95226 0.95721 0.96012 0.97060 0.97085 0.97662 0.97787 0.99933 0.99961 1.01038 1.02128 1.03919 1.03953 1.04483 1.05989 1.07180 1.07581 1.08496 1.08857 1.10017 1.10519 1.12199 1.13722 1.15232 1.16185 1.16637 1.18729 1.19478 1.20219 1.22990 1.23084 1.24324 1.25255 1.25522 1.26686 1.28112 1.29219 1.29279 1.29841 1.32481 1.34021 1.35895 1.37951 1.38189 1.39320 1.39557 1.41701 1.42144 1.43294 1.45332 1.46987 1.47870 1.48145 1.49296 1.50801 1.51435 1.53014 1.53622 1.56952 1.59033 1.60504 1.65149 1.66329 1.68375 1.69518 1.70670 1.72152 1.74447 1.76245 1.81314 1.85431 1.88248 1.91952 1.97246 1.98466 1.99682 2.02030 2.05427 2.05759 2.06272 2.09979 2.14480 2.15227 2.19782 2.21276 2.24424 2.25393 2.28450 2.31158 2.67011 2.68077 2.70076 2.71137 2.73667 2.74839 2.75867 2.77150 2.80062 2.86569 2.86985 2.87722 2.94611 2.98233 3.02804 3.03780 3.05523 3.07770 3.14768 3.18462 3.18581 3.18793 3.21371 3.21845 3.21965 3.22330 3.26609 3.30368 3.31531 3.33156 3.35458 3.36649 3.37663 3.38219 3.39649 3.40730 3.41564 3.41784 3.43244 3.43294 3.44345 3.45068 3.46356 3.46546 3.47594 3.47662 3.49151 3.50737 3.51397 3.52011 3.52976 3.54374 3.55791 3.56773 3.60665 3.60811 3.79020 3.79516 3.83803 3.83825 3.89246 3.89512 3.95183 3.95230 4.00766 4.01137 4.05930 4.05968 4.08339 4.08722 4.10109 4.15721 4.16923 4.17869 4.20448 4.20847 4.23577 4.23969 4.28115 4.28463 4.33026 4.33594 4.34455 4.34646 4.35740 4.38031 4.41165 4.42527 4.62266 4.62613 4.63568 4.65036 4.69125 4.69902 4.73947 4.77061 4.80902 4.81836 4.83413 4.84906 4.85947 4.86123 4.89966 4.90971 5.04020 5.04543 5.08112 5.08286 5.10446 5.11844 5.12672 5.17311 5.17342 5.18478 5.19259 5.20747 5.21764 5.23828 5.25089 5.25996 5.27344 5.27973 5.28723 5.29642 5.29727 5.32100 5.33414 5.34428 5.34609 5.35296 5.35883 5.36275 5.37643 5.39034 5.41738 5.43115 5.43408 5.45730 5.46707 5.47458 5.49505 5.50983 5.52064 5.53482 5.53877 5.55657 5.57252 5.58199 5.59567 5.59662 5.61270 5.62066 5.62150 5.62854 5.68278 5.69808 5.70367 5.71707 5.74370 5.74415 5.77204 5.77825 5.79251 5.80165 5.82899 5.84153 5.89029 5.90522 6.89376 6.89656 6.96169 6.97509 6.98777 6.99727 7.00251 7.02554 7.02794 7.03779 7.06458 7.08020 7.08891 7.10175 7.11920 7.17942 14.34528 14.34676 14.34986 14.35420 14.38192 14.38725 14.40026 14.40484 14.40651 14.40876 14.41485 14.41609 14.42791 14.42967 14.44388 14.44545 14.45803 14.45931 14.47039 14.47936 14.48208 14.48677 14.49673 14.49880 14.64987 14.66124 14.67136 14.67216 14.69031 14.69453 14.70165 14.70365 15.01959 15.02573 15.04371 15.04981 15.08328 15.08386 15.09848 15.09910 49.99504 50.00401 50.02379 50.05002 50.06363 50.07383 50.08492 50.09100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H H O H O H H H O H O H O H H O H H O H H -0.762657 0.267738 0.496122 0.320042 0.377073 -0.709073 0.377055 -0.660559 0.393159 0.322378 0.269802 -0.626543 0.312544 -0.709107 0.322396 -0.660476 0.393045 0.269802 -0.762671 0.267733 0.496158 -0.626539 0.312561 0.320016 -0.00000 0.0000 0.0007 0.0008 0.0011 -29.0781 -49.9589 -71.7097 3.2332 -4.3217 1.3950 21.1708 0.2900 -21.4608 3.2332 -4.3217 1.3950 -0.0012 0.0084 -0.0004 0.0030 0.0033 0.0046 0.0002 -0.0002 0.0015 0.0016 -494.6961 -634.8187 -749.4304 2.2067 -25.2715 40.0420 24.8012 -16.2227 -18.0321 -110.6504 -234.8129 -271.4195 11.4406 -20.9558 7.6059 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-056 LAMSABHI 04-May-2023 0 Single Point 8h2O-solo CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-611.8346058 RMSD=5.898e-09 Dipole=0.0003944,0.0001757,0.0000188 Quadrupole=-10.9593168,8.0167177,2.9425991,-0.7879428,9.5972952,-8.8949129 PG=C01 [X(H16O8)] 0 1.1793977661 -0.5092363467 2.105159807 0 1.5532592713 -0.5409885522 2.990713754 0 0.453522427 0.186146032 2.1119391927 0 -2.1397135628 -0.1910185681 -0.5603238446 0 1.453746726 -0.6645491877 -1.4072057163 0 -0.762367913 1.2231990232 1.8289435188 0 -1.4540140806 0.664453888 1.4073381545 0 -0.1128542314 -2.4072655545 0.6211718878 0 0.4126408353 -1.8693876952 1.2563407439 0 -0.4920787441 1.8327113556 1.1206730558 0 -0.0981925206 -3.3146363791 0.9394829498 0 -2.2909370993 -0.5237755815 0.3406167246 0 -1.7311094714 -1.3149487611 0.4088869432 0 0.7620248501 -1.2232462867 -1.8287595135 0 0.4917051196 -1.8326828535 -1.1204326419 0 0.1125688613 2.4074942498 -0.6209852269 0 -0.4127855229 1.869829837 -1.2564241793 0 0.0982546519 3.3149094469 -0.9391915476 0 -1.1795456375 0.5093192017 -2.1050013323 0 -1.5534248594 0.5410309011 -2.9905529941 0 -0.4536487093 -0.186058639 -2.1117925778 0 2.2908305263 0.5237070035 -0.3406754327 0 1.7309300547 1.3148382192 -0.4089556558 0 2.139591043 0.191050213 0.5602916405