Gaussian 16 GINC-CIBELES2-036 LAMSABHI Optimization 6Agua-solo CONF36 water EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0276;-1.8106,1.5447,.4902;-1.7965,.758,-.0891;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.094,-.1717,-1.9422; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212882/Gau-11694.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212882/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 6Agua-solo CONF36 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9623 0.9904 1.8135 1.7906 1.6845 0.9778 1.8413 1.7219 0.9862 0.9609 0.9771 0.9622 1.8662 0.9866 0.9621 1.726 0.9618 0.9763 0.9787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 8 8 8 11 5 5 10 3 3 5 4 4 10 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 8 18 8 18 18 11 16 16 10 12 12 5 14 14 10 16 16 6 18 18 105.9967 121.7763 120.9588 100.7181 101.6317 102.2379 104.0379 91.609 99.0097 103.8255 104.264 104.6033 102.9915 106.4515 104.6155 100.8868 103.6337 97.6264 101.5533 92.2767 104.1991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 15 9 1 9 7 1 1 15 9 1 9 7 1 3 4 5 8 10 16 18 3 4 5 8 10 16 18 13 17 13 7 15 15 17 13 17 13 7 15 15 17 4 5 6 4 1 5 9 4 5 6 4 1 5 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 173.9648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 172.6088 177.8478 168.7896 176.3445 169.069 168.9447 178.153 173.3787 182.0488 185.2716 178.8924 174.9811 185.752 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 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 4 10 4 10 3 14 3 14 4 16 4 16 6 18 6 18 97.7684 -164.3046 -19.2511 78.6759 -122.5859 -24.6588 -176.9882 73.9212 -48.8165 -157.9072 55.1048 -53.9859 166.2714 -93.1923 -76.0599 24.4764 26.5047 127.041 24.0621 -77.3654 127.9553 26.5278 -5.2782 105.35 -114.323 -3.6949 -48.0011 57.1947 60.7115 165.9073 -33.0613 71.2164 -132.0548 -27.7771 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 298.1315448780 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 2.80D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 26 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00118 0.00242 0.00337 0.00420 0.00522 0.00764 0.00855 0.01133 0.01429 0.01588 0.01827 0.01891 0.02312 0.03878 0.03985 0.04042 0.04469 0.04907 0.04967 0.05144 0.05520 0.05625 0.06005 0.06076 0.06442 0.06671 0.06837 0.07340 0.07555 0.08038 0.08291 0.08568 0.09727 0.10963 0.12400 0.46898 0.47737 0.48336 0.49020 0.49865 0.50262 0.52365 0.54937 0.55100 0.55189 0.55482 0.58220 -1.68459206e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.82375 1.86861 3.41116 3.40859 3.28033 1.85181 3.49492 3.32994 1.86410 1.82348 1.85503 1.82374 3.49908 1.86640 1.82366 3.32527 1.82378 1.85193 1.85471 1.85600 2.11057 2.12197 1.83295 1.81542 1.69105 1.83516 1.63254 1.93347 1.82805 1.94074 1.83756 1.81828 1.92078 1.83754 1.78272 1.80008 1.75853 1.95200 1.62618 1.83295 3.01673 3.03033 3.13414 2.94336 3.05877 3.00374 2.99328 3.09339 2.96171 3.23804 3.13956 3.09511 2.96292 3.26627 1.44114 -2.90915 -0.69098 1.24192 -2.53013 -0.59723 -3.12842 1.20713 -0.86199 -2.80961 0.87528 -1.07235 2.90616 -1.42754 -1.26078 0.68871 0.59481 2.54430 0.61543 -1.18676 2.46685 0.66466 -0.09456 1.92958 -2.07261 -0.04846 -0.83119 1.01124 1.21595 3.05838 -0.68024 1.17084 -2.46331 -0.61223 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00008 0.00119 -0.00139 0.00107 -0.00007 0.00069 -0.00395 0.00032 0.00002 -0.00003 0.00010 0.00144 0.00008 0.00001 -0.00137 -0.00001 -0.00013 0.00010 -0.00019 -0.00192 0.00108 -0.00172 0.00155 0.00127 -0.00056 0.00151 -0.00077 0.00368 0.00495 0.00024 -0.00092 0.00445 -0.00008 0.00319 0.00031 -0.00297 -0.00138 0.00152 -0.00021 0.00039 -0.00102 -0.00039 -0.00099 -0.00250 -0.00253 -0.00185 0.00055 0.00072 0.00078 0.00252 -0.00055 0.00024 0.00040 0.00047 -0.00029 0.00409 0.00333 0.00243 0.00167 0.00488 0.00378 0.00138 0.00028 0.00279 0.00169 -0.00130 -0.00262 0.00076 -0.00056 -0.00065 -0.00197 -0.00259 -0.00528 -0.00296 -0.00565 -0.00460 -0.00013 -0.00926 -0.00479 0.00511 0.00507 0.01249 0.01246 -0.00311 -0.00286 -0.00050 -0.00024 -0.00003 0.00011 -0.00114 0.00118 -0.00126 0.00007 -0.00059 0.00374 -0.00028 -0.00002 0.00003 -0.00009 -0.00111 -0.00006 0.00000 0.00124 0.00002 0.00012 -0.00008 0.00023 0.00211 -0.00126 0.00177 -0.00163 -0.00130 0.00052 -0.00150 0.00073 -0.00371 -0.00524 -0.00025 0.00096 -0.00446 0.00006 -0.00333 -0.00031 0.00332 0.00156 -0.00161 0.00022 -0.00040 0.00091 0.00039 0.00101 0.00250 0.00236 0.00210 -0.00055 -0.00069 -0.00088 -0.00243 0.00052 -0.00030 -0.00041 -0.00024 0.00047 -0.00408 -0.00337 -0.00234 -0.00162 -0.00541 -0.00431 -0.00162 -0.00052 -0.00307 -0.00197 0.00143 0.00296 -0.00075 0.00078 0.00071 0.00223 0.00264 0.00545 0.00295 0.00576 0.00497 0.00049 0.00975 0.00527 -0.00546 -0.00538 -0.01317 -0.01309 0.00325 0.00297 0.00031 0.00003 0.00000 0.00002 0.00005 -0.00021 -0.00019 -0.00000 0.00010 -0.00021 0.00004 0.00001 0.00001 0.00001 0.00033 0.00002 0.00001 -0.00013 0.00001 -0.00002 0.00002 0.00004 0.00019 -0.00018 0.00005 -0.00008 -0.00004 -0.00003 0.00001 -0.00004 -0.00002 -0.00028 0.00001 0.00005 -0.00002 -0.00001 -0.00014 -0.00001 0.00034 0.00018 -0.00009 0.00001 -0.00001 -0.00011 0.00001 0.00002 -0.00000 -0.00017 0.00025 0.00001 0.00003 -0.00009 0.00009 -0.00003 -0.00006 -0.00001 0.00023 0.00018 0.00001 -0.00004 0.00009 0.00004 -0.00053 -0.00053 -0.00024 -0.00024 -0.00028 -0.00028 0.00014 0.00035 0.00000 0.00021 0.00005 0.00026 0.00005 0.00017 -0.00001 0.00011 0.00036 0.00036 0.00049 0.00049 -0.00036 -0.00030 -0.00068 -0.00063 0.00014 0.00012 -0.00019 -0.00021 1.82375 1.86863 3.41120 3.40838 3.28013 1.85181 3.49502 3.32974 1.86413 1.82349 1.85504 1.82375 3.49941 1.86642 1.82367 3.32513 1.82379 1.85191 1.85473 1.85605 2.11076 2.12179 1.83299 1.81534 1.69101 1.83513 1.63255 1.93343 1.82803 1.94046 1.83757 1.81832 1.92076 1.83753 1.78258 1.80007 1.75888 1.95218 1.62609 1.83296 3.01672 3.03022 3.13415 2.94338 3.05877 3.00358 2.99353 3.09340 2.96174 3.23795 3.13965 3.09507 2.96287 3.26625 1.44137 -2.90897 -0.69097 1.24188 -2.53004 -0.59719 -3.12896 1.20660 -0.86222 -2.80985 0.87499 -1.07263 2.90629 -1.42719 -1.26078 0.68893 0.59486 2.54456 0.61548 -1.18658 2.46684 0.66477 -0.09420 1.92994 -2.07211 -0.04797 -0.83155 1.01093 1.21527 3.05775 -0.68010 1.17096 -2.46350 -0.61244 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.001377 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.381632e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9651 0.9888 1.8051 1.8037 1.7359 0.9799 1.8494 1.7621 0.9864 0.9649 0.9816 0.9651 1.8516 0.9877 0.965 1.7597 0.9651 0.98 0.9815 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 8 8 8 11 5 5 10 3 3 5 4 4 10 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 8 18 8 18 18 11 16 16 10 12 12 5 14 14 10 16 16 6 18 18 106.3413 120.9267 121.5797 105.02 104.0157 96.8899 105.147 93.5375 110.7797 104.7396 111.1961 105.2847 104.1797 110.0526 105.2833 102.1424 103.1369 100.7565 111.8414 93.1731 105.0202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 1 15 9 1 9 7 1 1 15 9 1 9 7 3 4 5 8 10 16 18 3 4 5 8 10 16 13 17 13 7 15 15 17 13 17 13 7 15 15 4 5 6 4 1 5 9 4 5 6 4 1 5 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 172.8462 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.6253 179.5729 168.642 175.2548 172.1019 171.5023 177.2382 169.6936 185.5259 179.8837 177.3365 169.763 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 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 4 10 4 10 3 14 3 14 4 16 4 16 6 18 6 82.5712 -166.6819 -39.5901 71.1568 -144.9658 -34.2189 -179.2455 69.1637 -49.3883 -160.979 50.1497 -61.441 166.5105 -81.7918 -72.2374 39.4603 34.08 145.7777 35.2618 -67.9962 141.3401 38.0822 -5.4182 110.5569 -118.7515 -2.7764 -47.6238 57.9396 69.6687 175.2321 -38.975 67.0841 -141.1371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0149417148 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3872,-.7005,-1.0862;-2.0654,-1.211,-1.5395;-1.0134,-1.2994,-.3916;1.0648,1.2587,-.7163;.3491,-1.5193,1.2369;1.5905,-.4811,-2.0275;-1.8106,1.5446,.4902;-1.7965,.758,-.0892;1.4072,-.3151,1.8657;1.2915,.4458,1.2486;-1.8096,1.179,1.3803;2.2884,-.6507,1.6746;-.2711,-2.1757,.8407;.2994,-2.8201,.4112;.9894,1.7309,.1366;.0257,1.7998,.277;.9506,.2083,-2.2243;.0939,-.1717,-1.9422; 0.000000 0.962348 0.000000 0.990391 1.559584 0.000000 3.160339 4.071318 3.311830 0.000000 3.013678 3.692416 2.134718 3.470503 0.000000 3.130666 3.759886 3.182138 2.241104 3.643570 0.000000 2.775797 3.431984 3.082542 3.131387 3.822299 4.691517 0.000000 1.813532 2.460310 2.222126 2.971678 3.398272 4.094418 0.977052 0.000000 4.083003 4.945435 3.453049 3.043161 1.721863 3.901104 3.962963 3.903384 0.000000 3.733766 4.667761 3.323988 2.138417 2.179447 3.417835 3.377266 3.379744 0.986560 0.000000 3.129628 3.781947 3.149046 3.558686 3.458584 5.092149 0.962230 1.528597 3.579937 3.189363 0.000000 4.597240 5.440632 3.948660 3.295322 2.169500 3.771194 4.798336 4.667025 0.962078 1.541916 4.497546 0.000000 2.671146 3.133047 1.684518 4.000482 0.986164 3.816274 4.041573 3.434872 2.707185 3.079056 3.729979 3.093845 0.000000 3.095071 3.462214 2.163398 4.300373 1.541495 3.617357 4.848620 4.176800 3.101172 3.514469 4.623825 3.202877 0.961783 0.000000 3.613189 4.560276 3.670550 0.977788 3.490624 3.152414 2.828381 2.959443 2.711223 1.726049 3.112175 3.118466 4.164871 4.611147 0.000000 3.179060 4.091208 3.336506 1.535963 3.470268 3.600288 1.866212 2.130674 2.984224 2.092752 2.229587 3.616344 4.026280 4.629940 0.976267 0.000000 2.754409 3.402944 3.080458 1.841301 3.914901 0.960944 4.096198 3.522433 4.148562 3.497640 4.642642 4.210580 4.070663 4.067071 2.809537 3.105614 0.000000 1.790611 2.430081 2.214106 2.119301 3.462389 1.530578 3.534103 2.805685 4.030568 3.463632 4.060408 4.257524 3.448772 3.548914 2.956860 2.969250 0.978708 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.8854,1.6485,-.2097;-1.1659,2.5624,-.3202;.1048,1.6657,-.2036;-.8411,-1.2972,.9344;1.9136,.5355,-.1133;-.5464,.2214,2.5561;-1.2506,-.4066,-2.0396;-1.1932,.3945,-1.4832;2.0547,-1.1764,.0067;1.1226,-1.4832,.1086;-.4015,-.4386,-2.491;2.4535,-1.3214,.8701;1.782,1.5106,-.179;2.0747,1.8528,.6709;-.5419,-1.9198,.2424;-.851,-1.5079,-.587;-1.3376,.1016,2.024;-1.2402,.752,1.2992; 1.4899643 1.3864546 1.2732468 -19.12742 -19.12383 -19.12286 -19.12283 -19.12214 -19.11430 -1.02960 -1.01758 -1.01541 -1.01263 -1.00009 -0.99465 -0.54298 -0.53388 -0.53002 -0.52914 -0.52828 -0.52157 -0.42939 -0.42060 -0.40754 -0.39947 -0.39644 -0.38219 -0.32807 -0.32470 -0.32333 -0.32219 -0.32074 -0.31413 0.00702 0.05252 0.05540 0.06074 0.08904 0.10351 0.11434 0.12149 0.12489 0.14904 0.15158 0.15932 0.16498 0.17058 0.17937 0.18320 0.19125 0.21077 0.21468 0.21764 0.23406 0.23673 0.24793 0.25103 0.25902 0.26946 0.27632 0.28164 0.29142 0.29809 0.31512 0.39648 0.40490 0.42894 0.44220 0.46976 0.49754 0.51539 0.52505 0.54072 0.54312 0.56720 0.59174 0.60598 0.63080 0.63643 0.65044 0.65673 0.90423 0.93079 0.95201 0.95641 0.98848 1.00359 1.00912 1.01543 1.02489 1.03350 1.04103 1.06223 1.08268 1.08385 1.09433 1.09732 1.10093 1.13376 1.21127 1.21850 1.24211 1.26199 1.28083 1.29811 1.32615 1.33361 1.36752 1.38022 1.39770 1.40433 1.42439 1.43346 1.46053 1.47374 1.50961 1.53741 1.56368 1.57168 1.61498 1.63022 1.63601 1.65696 1.69469 1.73070 1.74313 1.75674 1.80859 1.82730 2.01649 2.03106 2.04080 2.04555 2.06237 2.27080 2.29973 2.32700 2.33185 2.34257 2.39781 2.47186 2.57361 2.59017 2.61376 2.63643 2.63760 2.66790 2.72156 2.73785 2.75087 2.77022 2.81368 2.83868 3.06399 3.07268 3.08855 3.10267 3.11396 3.12308 3.13573 3.14832 3.16128 3.17758 3.19152 3.19625 3.30660 3.32005 3.32181 3.33745 3.34608 3.35840 3.67259 3.69794 3.71150 3.72816 3.73906 3.77937 3.88865 3.90534 3.91080 3.92212 3.94005 3.94934 4.98635 5.01241 5.01966 5.03571 5.04285 5.05215 5.35865 5.37333 5.40653 5.40887 5.45855 5.49688 5.64951 5.66841 5.68003 5.68381 5.69277 5.75010 49.88334 49.89234 49.89447 49.92155 49.93682 49.97526 1-A. 3.9222 5.6944 3.3015 7.6623 -49.4782 -41.7789 -39.1425 -5.4699 9.5000 1.3583 -6.0117 1.6876 4.3240 -5.4699 9.5000 1.3583 16.5898 51.0436 8.2733 -3.8659 9.7104 20.2743 31.7852 1.6681 5.7748 4.8484 -541.8659 -449.1783 -368.7245 -12.3725 60.8438 -40.9053 8.3108 6.2568 3.2402 -161.3727 -196.3864 -137.1374 -7.3281 30.7187 -9.6099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; 0.000000 0.965088 0.000000 0.988827 1.564025 0.000000 3.224903 4.136178 3.388117 0.000000 3.070757 3.759331 2.196641 3.550260 0.000000 3.208638 3.801422 3.359827 2.383150 3.971183 0.000000 2.774264 3.415355 3.171287 3.070249 4.056892 4.697013 0.000000 1.805107 2.445500 2.271860 2.956437 3.542936 4.119331 0.981639 0.000000 4.149109 5.021023 3.530088 3.097768 1.762130 4.260535 4.166039 4.021775 0.000000 3.807849 4.747617 3.405905 2.186793 2.228489 3.731405 3.543655 3.485818 0.987656 0.000000 3.224040 3.811006 3.401467 3.725908 3.990999 5.396873 0.965082 1.545989 4.104515 3.654108 0.000000 4.779997 5.640158 4.145529 3.420784 2.294798 4.286610 5.014730 4.839388 0.965040 1.552188 5.028970 0.000000 2.719107 3.196899 1.735874 4.084315 0.986437 4.133991 4.233303 3.550066 2.745615 3.125871 4.167596 3.247556 0.000000 3.199806 3.568658 2.256887 4.486270 1.551246 4.057104 5.063538 4.325123 3.187254 3.626196 5.081983 3.431761 0.965101 0.000000 3.664462 4.611465 3.730650 0.979935 3.553099 3.325663 2.815434 2.967624 2.744509 1.759655 3.309872 3.182254 4.220146 4.756056 0.000000 3.235680 4.143323 3.410140 1.535317 3.572815 3.741120 1.851633 2.148596 3.055158 2.168057 2.372315 3.713338 4.108346 4.787557 0.979999 0.000000 2.773382 3.422989 3.148443 1.849433 4.042693 0.964945 3.915244 3.401037 4.270009 3.591237 4.696826 4.476882 4.213910 4.346455 2.815134 3.073128 0.000000 1.803749 2.451150 2.257259 2.141175 3.545102 1.544435 3.392080 2.700575 4.107529 3.527482 4.117631 4.472725 3.547338 3.762996 2.966787 2.958364 0.981468 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7703,1.7224,-.114;-1.0349,2.648,-.1823;.2182,1.7131,-.1371;-.8266,-1.3396,.8966;2.0414,.4881,-.1224;-.726,.202,2.7113;-1.53,-.2665,-1.8927;-1.2787,.5179,-1.3586;2.1006,-1.2731,-.1148;1.1633,-1.5555,.0158;-.9485,-.2442,-2.6625;2.5757,-1.6029,.6578;1.9357,1.4666,-.188;2.3447,1.8208,.6112;-.551,-1.9252,.1608;-.9042,-1.4689,-.6313;-1.3652,.0377,2.0073;-1.1827,.7263,1.3322; 1.5090421 1.3280943 1.1784064 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 1.54311979e+00 2.24035838e+00 1.29892117e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.000027538 0.002381379 -0.000656462 -0.002128006 -0.001043104 -0.001541419 0.000051147 -0.000776378 0.000587463 0.000109872 -0.000620085 -0.002253466 0.001164330 0.001530921 0.001159526 0.003652832 -0.003084193 -0.000073360 0.000430326 0.003233923 -0.000603735 0.000209216 -0.002822401 -0.002587586 -0.001616383 -0.000623153 0.002228349 0.000132370 0.001828431 -0.001046642 -0.000798500 -0.000400716 0.003464897 0.003452227 -0.001191663 0.000355247 -0.002563008 -0.000497234 0.001227730 0.001519487 -0.003152086 -0.001495243 0.002167748 0.001828295 0.001274009 -0.002890554 0.000665751 0.000216874 0.000062947 0.003425700 -0.001256320 -0.002983589 -0.000683388 0.001000138 0.003652832 0.001814702 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.877852222504 -458.877878070136 -0.000025847632 -458.877878153603 -0.000000083466 -458.877878364828 -0.000000211225 -458.877878373083 -0.000000008255 -458.877878373228 -0.000000000145 -458.877878373355 -0.000000000127 -458.877878373 7 4.572901095399e+02 -1.672733941539e+03 4.627357817189e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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) PT6581.300S Fri Sep 30 02:37:17 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.780343 0.341904 0.445534 0.386321 0.439755 0.303284 -0.703176 0.400454 -0.766302 0.446618 0.308869 0.315014 -0.744825 0.313439 -0.781268 0.370537 -0.692717 0.396900 0.00000 -19.13029 -19.12444 -19.12308 -19.12290 -19.12239 -19.11335 -1.02717 -1.01535 -1.01316 -1.01004 -1.00026 -0.99288 -0.54369 -0.53484 -0.53092 -0.52950 -0.52731 -0.51799 -0.42862 -0.42180 -0.40407 -0.39682 -0.39372 -0.37832 -0.32951 -0.32544 -0.32330 -0.32197 -0.32064 -0.31331 0.00793 0.05187 0.05550 0.05843 0.08735 0.10433 0.11572 0.12241 0.12316 0.14649 0.14914 0.15666 0.16102 0.17198 0.17713 0.17944 0.18509 0.20573 0.21423 0.22069 0.23092 0.24437 0.24692 0.24717 0.25740 0.26986 0.27888 0.28048 0.28515 0.28962 0.29881 0.37768 0.38565 0.40844 0.44262 0.46568 0.49032 0.51120 0.51435 0.52702 0.54983 0.56527 0.58081 0.60505 0.61876 0.62969 0.63212 0.64579 0.91386 0.94305 0.95377 0.97254 0.99386 1.01002 1.01228 1.01902 1.02864 1.03375 1.03772 1.06395 1.06753 1.08117 1.08751 1.09109 1.09690 1.11894 1.22091 1.22776 1.24605 1.26412 1.26952 1.28389 1.30953 1.32109 1.34368 1.36832 1.38106 1.38321 1.41044 1.41547 1.44166 1.46444 1.49791 1.53607 1.56449 1.58143 1.61040 1.63276 1.63683 1.65623 1.67710 1.71980 1.74975 1.76918 1.80015 1.82661 2.01647 2.03051 2.03314 2.03751 2.05593 2.24638 2.27972 2.30370 2.31202 2.31524 2.37625 2.43867 2.55356 2.56511 2.57891 2.59029 2.59806 2.66998 2.70440 2.71137 2.74978 2.75589 2.77703 2.81935 3.06545 3.07429 3.07624 3.09669 3.11393 3.12230 3.12535 3.14037 3.14396 3.16675 3.18376 3.18981 3.29383 3.30110 3.31579 3.31781 3.33557 3.36659 3.67683 3.69992 3.70431 3.71484 3.72686 3.75285 3.88237 3.89668 3.91047 3.91639 3.92501 3.93417 4.98620 5.00133 5.00623 5.02106 5.03075 5.03539 5.35131 5.37053 5.39077 5.40446 5.44294 5.48640 5.64051 5.65269 5.66451 5.67625 5.68240 5.72203 49.87270 49.88044 49.88361 49.91320 49.93064 49.95704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759951 0.343086 0.430955 0.380823 0.426479 0.311618 -0.719265 0.401846 -0.757825 0.428588 0.313996 0.320508 -0.738941 0.317456 -0.763088 0.376369 -0.711485 0.398832 -0.00000 1.55174022e+00 2.24636379e+00 1.18984021e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.9441 5.7097 3.0243 7.5699 -49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039 -8.1800 1.1604 7.0196 -5.9514 10.4882 1.3039 32.2584 51.5105 0.6472 1.1886 7.4744 23.9773 16.9791 2.2299 8.6179 1.4420 -597.1121 -446.5728 -262.7737 -17.2340 60.0851 -45.2888 4.1076 20.4092 10.3267 -158.9923 -202.1613 -136.6369 -4.5539 33.6977 -4.9568 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8778784 4.804E-9 9.92E-6 7.5674018,-2.9951941,-4.5722077,-4.0413097,0.239562,7.3379462 C01 [X(H12O6)] 0.1413597 -2.9228131 -0.5540294 -0.000009883 -0.000010752 0.000020650 -0.000004826 -0.000001656 0.000008408 -0.000007618 0.000006257 0.000008269 -0.000000497 -0.000005459 -0.000009678 0.000012901 0.000012921 0.000012164 -0.000011431 -0.000018231 -0.000010377 -0.000003715 0.000000563 -0.000008435 -0.000001895 0.000012057 0.000008579 0.000004124 0.000002019 0.000000305 0.000008774 0.000010919 -0.000020847 0.000013802 0.000014113 0.000003620 0.000007730 0.000001894 -0.000010768 -0.000005342 0.000005044 0.000007041 -0.000002620 -0.000001377 0.000018873 0.000004627 -0.000002826 -0.000006414 0.000015349 0.000005864 -0.000012181 -0.000007771 -0.000016995 -0.000005545 -0.000011707 -0.000014356 -0.000003664 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; Gaussian 16 GINC-CIBELES2-036 LAMSABHI Optimization 6Agua-solo CONF36 water EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; Optimization 6Agua-solo CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/CONF36/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 1 3 4 4 5 5 6 7 7 7 9 9 10 13 15 17 2 3 8 18 13 15 17 9 13 17 8 11 16 10 12 15 14 16 18 0.9651 0.9888 1.8051 1.8037 1.7359 0.9799 1.8494 1.7621 0.9864 0.9649 0.9816 0.9651 1.8516 0.9877 0.965 1.7597 0.9651 0.98 0.9815 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 2 3 3 8 8 8 11 5 5 10 3 3 5 4 4 10 4 4 6 1 1 1 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 8 18 8 18 18 11 16 16 10 12 12 5 14 14 10 16 16 6 18 18 106.3413 120.9267 121.5797 105.02 104.0157 96.8899 105.147 93.5375 110.7797 104.7396 111.1961 105.2847 104.1797 110.0526 105.2833 102.1424 103.1369 100.7565 111.8414 93.1731 105.0202 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 1 15 9 1 9 7 1 1 15 9 1 9 7 1 3 4 5 8 10 16 18 3 4 5 8 10 16 18 13 17 13 7 15 15 17 13 17 13 7 15 15 17 4 5 6 4 1 5 9 4 5 6 4 1 5 9 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 172.8462 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.6253 179.5729 168.642 175.2548 172.1019 171.5023 177.2382 169.6936 185.5259 179.8837 177.3365 169.763 187.1432 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 2 2 3 3 18 18 2 2 8 8 18 18 2 2 3 3 8 8 8 8 11 11 10 10 12 12 5 5 12 12 10 10 16 16 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 9 9 9 9 15 15 15 15 7 7 7 7 7 7 13 13 13 13 13 13 17 17 17 17 17 17 15 15 15 15 13 13 13 13 15 15 15 15 17 17 17 17 11 16 11 16 11 16 5 14 5 14 5 14 4 6 4 6 4 6 4 10 4 10 3 14 3 14 4 16 4 16 6 18 6 18 82.5712 -166.6819 -39.5901 71.1568 -144.9658 -34.2189 -179.2455 69.1637 -49.3883 -160.979 50.1497 -61.441 166.5105 -81.7918 -72.2374 39.4603 34.08 145.7777 35.2618 -67.9962 141.3401 38.0822 -5.4182 110.5569 -118.7515 -2.7764 -47.6238 57.9396 69.6687 175.2321 -38.975 67.0841 -141.1371 -35.078 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00034 0.00086 0.00132 0.00161 0.00194 0.00214 0.00321 0.00362 0.00386 0.00605 0.00618 0.00677 0.00683 0.00973 0.01007 0.01096 0.01116 0.01146 0.01275 0.01310 0.01357 0.01581 0.01592 0.01778 0.01793 0.01818 0.01919 0.01946 0.02086 0.02132 0.04412 0.05348 0.05551 0.06122 0.06592 0.06710 0.42042 0.43186 0.43559 0.43779 0.44914 0.45408 0.46702 0.52613 0.52658 0.52695 0.52737 0.52754 Angle between quadratic step and forces= 64.56 degrees. 1 2 0.00074678 0.00000051 0.00000052 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 1.82375 1.86861 3.41116 3.40859 3.28033 1.85181 3.49492 3.32994 1.86410 1.82348 1.85503 1.82374 3.49908 1.86640 1.82366 3.32527 1.82378 1.85193 1.85471 1.85600 2.11057 2.12197 1.83295 1.81542 1.69105 1.83516 1.63254 1.93347 1.82805 1.94074 1.83756 1.81828 1.92078 1.83754 1.78272 1.80008 1.75853 1.95200 1.62618 1.83295 3.01673 3.03033 3.13414 2.94336 3.05877 3.00374 2.99328 3.09339 2.96171 3.23804 3.13956 3.09511 2.96292 3.26627 1.44114 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0.00085 0.00004 -0.00025 -0.00001 0.00059 0.00085 -0.00003 0.00004 -0.00011 -0.00001 -0.00004 -0.00034 0.00014 -0.00012 0.00021 -0.00033 -0.00008 0.00003 0.00002 -0.00010 -0.00002 0.00016 0.00207 0.00103 0.00101 -0.00002 0.00093 -0.00010 -0.00238 -0.00290 -0.00092 -0.00144 -0.00077 -0.00128 0.00103 0.00195 0.00018 0.00110 0.00031 0.00123 0.00020 0.00040 0.00011 0.00031 0.00101 0.00211 0.00131 0.00241 -0.00080 -0.00069 -0.00141 -0.00130 -0.00001 0.00010 -0.00058 -0.00046 -0.00000 -0.00003 0.00064 -0.00023 0.00006 -0.00001 0.00024 -0.00038 0.00005 -0.00000 -0.00006 0.00000 0.00082 0.00004 0.00000 -0.00038 -0.00000 -0.00003 0.00003 0.00005 0.00117 -0.00147 0.00007 0.00005 0.00015 -0.00000 0.00005 -0.00091 -0.00009 -0.00052 0.00000 0.00025 0.00085 0.00003 -0.00025 -0.00001 0.00059 0.00085 -0.00003 0.00004 -0.00011 -0.00001 -0.00004 -0.00034 0.00014 -0.00012 0.00021 -0.00033 -0.00008 0.00003 0.00002 -0.00010 -0.00002 0.00016 0.00207 0.00103 0.00101 -0.00002 0.00093 -0.00010 -0.00238 -0.00290 -0.00092 -0.00144 -0.00077 -0.00128 0.00103 0.00195 0.00018 0.00110 0.00031 0.00123 0.00020 0.00040 0.00011 0.00031 0.00101 0.00211 0.00131 0.00241 -0.00080 -0.00069 -0.00141 -0.00130 -0.00001 0.00010 -0.00058 -0.00046 1.82375 1.86859 3.41180 3.40837 3.28038 1.85180 3.49516 3.32956 1.86414 1.82348 1.85497 1.82374 3.49990 1.86644 1.82367 3.32489 1.82378 1.85190 1.85474 1.85606 2.11174 2.12049 1.83302 1.81547 1.69120 1.83516 1.63258 1.93255 1.82796 1.94022 1.83757 1.81853 1.92163 1.83758 1.78247 1.80007 1.75912 1.95285 1.62614 1.83298 3.01663 3.03032 3.13409 2.94302 3.05891 3.00363 2.99349 3.09306 2.96163 3.23807 3.13958 3.09500 2.96290 3.26642 1.44321 -2.90811 -0.68996 1.24190 -2.52920 -0.59733 -3.13081 1.20423 -0.86291 -2.81106 0.87451 -1.07363 2.90719 -1.42559 -1.26060 0.68981 0.59512 2.54553 0.61564 -1.18636 2.46696 0.66497 -0.09356 1.93169 -2.07130 -0.04605 -0.83199 1.01055 1.21454 3.05708 -0.68026 1.17094 -2.46389 -0.61269 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000003 0.003299 0.000747 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.025766e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.8363894844 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141735363 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.988827 1.564025 0.000000 3.224903 4.136178 3.388117 0.000000 3.070757 3.759331 2.196641 3.550260 0.000000 3.208638 3.801422 3.359827 2.383150 3.971183 0.000000 2.774264 3.415355 3.171287 3.070249 4.056892 4.697013 0.000000 1.805107 2.445500 2.271860 2.956437 3.542936 4.119331 0.981639 0.000000 4.149109 5.021023 3.530088 3.097768 1.762130 4.260535 4.166039 4.021775 0.000000 3.807849 4.747617 3.405905 2.186793 2.228489 3.731405 3.543655 3.485818 0.987656 0.000000 3.224040 3.811006 3.401467 3.725908 3.990999 5.396873 0.965082 1.545989 4.104515 3.654108 0.000000 4.779997 5.640158 4.145529 3.420784 2.294798 4.286610 5.014730 4.839388 0.965040 1.552188 5.028970 0.000000 2.719107 3.196899 1.735874 4.084315 0.986437 4.133991 4.233303 3.550066 2.745615 3.125871 4.167596 3.247556 0.000000 3.199806 3.568658 2.256887 4.486270 1.551246 4.057104 5.063538 4.325123 3.187254 3.626196 5.081983 3.431761 0.965101 0.000000 3.664462 4.611465 3.730650 0.979935 3.553099 3.325663 2.815434 2.967624 2.744509 1.759655 3.309872 3.182254 4.220146 4.756056 0.000000 3.235680 4.143323 3.410140 1.535317 3.572815 3.741120 1.851633 2.148596 3.055158 2.168057 2.372315 3.713338 4.108346 4.787557 0.979999 0.000000 2.773382 3.422989 3.148443 1.849433 4.042693 0.964945 3.915244 3.401037 4.270009 3.591237 4.696826 4.476882 4.213910 4.346455 2.815134 3.073128 0.000000 1.803749 2.451150 2.257259 2.141175 3.545102 1.544435 3.392080 2.700575 4.107529 3.527482 4.117631 4.472725 3.547338 3.762996 2.966787 2.958364 0.981468 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7703,1.7224,-.114;-1.0349,2.648,-.1823;.2182,1.7131,-.1371;-.8266,-1.3396,.8966;2.0414,.4881,-.1224;-.726,.202,2.7113;-1.53,-.2665,-1.8927;-1.2787,.5179,-1.3586;2.1006,-1.2731,-.1148;1.1633,-1.5555,.0158;-.9485,-.2442,-2.6625;2.5757,-1.6029,.6578;1.9357,1.4666,-.188;2.3447,1.8208,.6112;-.551,-1.9252,.1608;-.9042,-1.4689,-.6313;-1.3652,.0377,2.0073;-1.1827,.7263,1.3322; 1.5090421 1.3280943 1.1784064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877878373337 -458.877878373 1 4.572901203992e+02 -1.672733943565e+03 4.627357728856e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.49D+01 1.30D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 8.32D-01 1.38D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 9.08D-03 1.50D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.32D-05 5.96D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 3.98D-08 1.89D-05. 27 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.97D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.53D-14 1.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 300 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 64.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 64.065 -0.815 65.049 0.705 0.486 64.359 59.035 -0.664 60.262 1.245 0.414 60.597 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1571.300S Fri Sep 30 02:40:54 2022 -19.13029 -19.12444 -19.12308 -19.12290 -19.12239 -19.11335 -1.02717 -1.01535 -1.01316 -1.01004 -1.00026 -0.99288 -0.54369 -0.53484 -0.53092 -0.52950 -0.52731 -0.51799 -0.42862 -0.42180 -0.40407 -0.39682 -0.39372 -0.37832 -0.32951 -0.32544 -0.32330 -0.32197 -0.32064 -0.31331 0.00793 0.05187 0.05550 0.05843 0.08735 0.10433 0.11572 0.12241 0.12316 0.14649 0.14914 0.15666 0.16102 0.17198 0.17713 0.17944 0.18509 0.20573 0.21423 0.22069 0.23092 0.24437 0.24692 0.24717 0.25740 0.26986 0.27888 0.28048 0.28515 0.28962 0.29881 0.37768 0.38565 0.40844 0.44262 0.46568 0.49032 0.51120 0.51435 0.52702 0.54983 0.56527 0.58081 0.60505 0.61876 0.62969 0.63212 0.64579 0.91386 0.94305 0.95377 0.97254 0.99386 1.01002 1.01228 1.01902 1.02864 1.03375 1.03772 1.06395 1.06753 1.08117 1.08751 1.09109 1.09690 1.11894 1.22091 1.22776 1.24605 1.26412 1.26952 1.28389 1.30953 1.32109 1.34368 1.36832 1.38106 1.38321 1.41044 1.41547 1.44166 1.46444 1.49791 1.53607 1.56449 1.58143 1.61040 1.63276 1.63683 1.65623 1.67710 1.71980 1.74975 1.76918 1.80015 1.82661 2.01647 2.03051 2.03314 2.03751 2.05593 2.24638 2.27972 2.30370 2.31202 2.31524 2.37625 2.43867 2.55356 2.56511 2.57891 2.59029 2.59806 2.66998 2.70440 2.71137 2.74978 2.75589 2.77703 2.81935 3.06545 3.07429 3.07624 3.09668 3.11393 3.12230 3.12535 3.14037 3.14396 3.16675 3.18376 3.18981 3.29383 3.30110 3.31579 3.31781 3.33557 3.36659 3.67683 3.69992 3.70431 3.71484 3.72686 3.75285 3.88236 3.89668 3.91047 3.91639 3.92501 3.93417 4.98620 5.00133 5.00623 5.02106 5.03075 5.03539 5.35131 5.37053 5.39077 5.40446 5.44294 5.48640 5.64051 5.65269 5.66451 5.67625 5.68240 5.72203 49.87270 49.88044 49.88361 49.91320 49.93064 49.95704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759952 0.343086 0.430955 0.380823 0.426479 0.311618 -0.719265 0.401846 -0.757825 0.428588 0.313996 0.320508 -0.738941 0.317456 -0.763088 0.376369 -0.711486 0.398833 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.014090 -0.003423 -0.008729 0.004994 -0.005896 -0.001035 -0.00000 1.55174107e+00 2.24636402e+00 1.18984004e+00 6.40649278e+01 -8.15197921e-01 6.50487083e+01 7.04609866e-01 4.86317693e-01 6.43592669e+01 -14.5181 -0.0011 0.0008 0.0012 8.1929 16.1161 34.5596 48.8429 50.7585 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.8888 48.6718 50.5952 60.2510 83.9832 186.8720 189.6866 194.0793 196.6786 218.3614 234.8496 242.8735 246.1214 258.4586 267.4864 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.8363894844 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141735363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.988827 1.564025 0.000000 3.224903 4.136178 3.388117 0.000000 3.070757 3.759331 2.196641 3.550260 0.000000 3.208638 3.801422 3.359827 2.383150 3.971183 0.000000 2.774264 3.415355 3.171287 3.070249 4.056892 4.697013 0.000000 1.805107 2.445500 2.271860 2.956437 3.542936 4.119331 0.981639 0.000000 4.149109 5.021023 3.530088 3.097768 1.762130 4.260535 4.166039 4.021775 0.000000 3.807849 4.747617 3.405905 2.186793 2.228489 3.731405 3.543655 3.485818 0.987656 0.000000 3.224040 3.811006 3.401467 3.725908 3.990999 5.396873 0.965082 1.545989 4.104515 3.654108 0.000000 4.779997 5.640158 4.145529 3.420784 2.294798 4.286610 5.014730 4.839388 0.965040 1.552188 5.028970 0.000000 2.719107 3.196899 1.735874 4.084315 0.986437 4.133991 4.233303 3.550066 2.745615 3.125871 4.167596 3.247556 0.000000 3.199806 3.568658 2.256887 4.486270 1.551246 4.057104 5.063538 4.325123 3.187254 3.626196 5.081983 3.431761 0.965101 0.000000 3.664462 4.611465 3.730650 0.979935 3.553099 3.325663 2.815434 2.967624 2.744509 1.759655 3.309872 3.182254 4.220146 4.756056 0.000000 3.235680 4.143323 3.410140 1.535317 3.572815 3.741120 1.851633 2.148596 3.055158 2.168057 2.372315 3.713338 4.108346 4.787557 0.979999 0.000000 2.773382 3.422989 3.148443 1.849433 4.042693 0.964945 3.915244 3.401037 4.270009 3.591237 4.696826 4.476882 4.213910 4.346455 2.815134 3.073128 0.000000 1.803749 2.451150 2.257259 2.141175 3.545102 1.544435 3.392080 2.700575 4.107529 3.527482 4.117631 4.472725 3.547338 3.762996 2.966787 2.958364 0.981468 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7703,1.7224,-.114;-1.0349,2.648,-.1823;.2182,1.7131,-.1371;-.8266,-1.3396,.8966;2.0414,.4881,-.1224;-.726,.202,2.7113;-1.53,-.2665,-1.8927;-1.2787,.5179,-1.3586;2.1006,-1.2731,-.1148;1.1633,-1.5555,.0158;-.9485,-.2442,-2.6625;2.5757,-1.6029,.6578;1.9357,1.4666,-.188;2.3447,1.8208,.6112;-.551,-1.9252,.1608;-.9042,-1.4689,-.6313;-1.3652,.0377,2.0073;-1.1827,.7263,1.3322; 1.5090421 1.3280943 1.1784064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877878373350 -458.877878373 1 4.572901041400e+02 -1.672733939017e+03 4.627357845967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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. PT50.300S Fri Sep 30 02:41:01 2022 -19.13029 -19.12444 -19.12307 -19.12290 -19.12239 -19.11335 -1.02717 -1.01535 -1.01316 -1.01004 -1.00026 -0.99288 -0.54369 -0.53484 -0.53092 -0.52950 -0.52731 -0.51799 -0.42862 -0.42180 -0.40407 -0.39682 -0.39372 -0.37832 -0.32951 -0.32544 -0.32330 -0.32197 -0.32064 -0.31331 0.00793 0.05187 0.05550 0.05843 0.08735 0.10433 0.11572 0.12241 0.12316 0.14649 0.14914 0.15666 0.16102 0.17198 0.17713 0.17944 0.18509 0.20573 0.21423 0.22069 0.23092 0.24437 0.24692 0.24717 0.25740 0.26986 0.27888 0.28048 0.28515 0.28962 0.29881 0.37768 0.38565 0.40844 0.44262 0.46568 0.49032 0.51120 0.51435 0.52702 0.54983 0.56527 0.58081 0.60505 0.61876 0.62969 0.63212 0.64579 0.91386 0.94305 0.95377 0.97254 0.99386 1.01002 1.01228 1.01902 1.02864 1.03375 1.03772 1.06395 1.06753 1.08117 1.08751 1.09109 1.09690 1.11894 1.22091 1.22776 1.24605 1.26412 1.26952 1.28389 1.30953 1.32109 1.34368 1.36832 1.38106 1.38321 1.41044 1.41547 1.44166 1.46444 1.49791 1.53607 1.56449 1.58143 1.61040 1.63276 1.63683 1.65623 1.67710 1.71980 1.74975 1.76918 1.80015 1.82661 2.01647 2.03051 2.03314 2.03751 2.05593 2.24638 2.27972 2.30370 2.31202 2.31524 2.37625 2.43867 2.55356 2.56511 2.57891 2.59029 2.59806 2.66998 2.70440 2.71137 2.74978 2.75589 2.77703 2.81935 3.06545 3.07429 3.07624 3.09669 3.11393 3.12230 3.12535 3.14037 3.14396 3.16675 3.18376 3.18981 3.29383 3.30110 3.31579 3.31781 3.33557 3.36659 3.67683 3.69992 3.70431 3.71484 3.72686 3.75285 3.88237 3.89668 3.91047 3.91639 3.92501 3.93417 4.98620 5.00133 5.00623 5.02106 5.03075 5.03539 5.35131 5.37053 5.39077 5.40446 5.44294 5.48640 5.64051 5.65269 5.66451 5.67625 5.68240 5.72203 49.87270 49.88044 49.88361 49.91320 49.93064 49.95704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759951 0.343086 0.430955 0.380823 0.426479 0.311618 -0.719265 0.401846 -0.757825 0.428588 0.313996 0.320508 -0.738941 0.317456 -0.763088 0.376369 -0.711485 0.398832 -0.00000 3.9441 5.7097 3.0243 7.5699 -49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039 -8.1800 1.1604 7.0196 -5.9514 10.4882 1.3039 32.2585 51.5105 0.6472 1.1886 7.4744 23.9773 16.9791 2.2299 8.6179 1.4420 -597.1122 -446.5728 -262.7738 -17.2340 60.0851 -45.2888 4.1076 20.4092 10.3267 -158.9923 -202.1613 -136.6369 -4.5539 33.6977 -4.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-036 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778784 RMSD=6.045e-09 Dipole=0.1413595,-2.9228127,-0.5540296 Quadrupole=7.5674006,-2.9951951,-4.5722056,-4.0413112,0.2395622,7.3379441 PG=C01 [X(H12O6)] 0 -1.3933326617 -0.746223959 -1.0473571307 0 -2.0874320029 -1.2361018037 -1.505221504 0 -1.0146493346 -1.3637620495 -0.3742858392 0 1.0917075145 1.2737673815 -0.667608605 0 0.4310983294 -1.6354718446 1.2570384864 0 1.5160740525 -0.3645724553 -2.3454517716 0 -1.7904656578 1.6297059295 0.3287916315 0 -1.7715608804 0.7649331217 -0.1353481974 0 1.4899089629 -0.3899977861 1.9149266002 0 1.3780722649 0.3811590935 1.3080703856 0 -2.1199893878 1.433438177 1.2143850897 0 2.417733524 -0.6433958201 1.8359701039 0 -0.2294122166 -2.2659248241 0.8837930615 0 0.2911847919 -2.982927625 0.5012925961 0 1.0213070044 1.7076065408 0.2082341439 0 0.0536822093 1.7958749041 0.3359383941 0 0.8611579076 0.3370061056 -2.2454954076 0 0.0517792472 -0.1146827888 -1.9227521383 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 293.8363894844 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141735363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.988827 1.564025 0.000000 3.224903 4.136178 3.388117 0.000000 3.070757 3.759331 2.196641 3.550260 0.000000 3.208638 3.801422 3.359827 2.383150 3.971183 0.000000 2.774264 3.415355 3.171287 3.070249 4.056892 4.697013 0.000000 1.805107 2.445500 2.271860 2.956437 3.542936 4.119331 0.981639 0.000000 4.149109 5.021023 3.530088 3.097768 1.762130 4.260535 4.166039 4.021775 0.000000 3.807849 4.747617 3.405905 2.186793 2.228489 3.731405 3.543655 3.485818 0.987656 0.000000 3.224040 3.811006 3.401467 3.725908 3.990999 5.396873 0.965082 1.545989 4.104515 3.654108 0.000000 4.779997 5.640158 4.145529 3.420784 2.294798 4.286610 5.014730 4.839388 0.965040 1.552188 5.028970 0.000000 2.719107 3.196899 1.735874 4.084315 0.986437 4.133991 4.233303 3.550066 2.745615 3.125871 4.167596 3.247556 0.000000 3.199806 3.568658 2.256887 4.486270 1.551246 4.057104 5.063538 4.325123 3.187254 3.626196 5.081983 3.431761 0.965101 0.000000 3.664462 4.611465 3.730650 0.979935 3.553099 3.325663 2.815434 2.967624 2.744509 1.759655 3.309872 3.182254 4.220146 4.756056 0.000000 3.235680 4.143323 3.410140 1.535317 3.572815 3.741120 1.851633 2.148596 3.055158 2.168057 2.372315 3.713338 4.108346 4.787557 0.979999 0.000000 2.773382 3.422989 3.148443 1.849433 4.042693 0.964945 3.915244 3.401037 4.270009 3.591237 4.696826 4.476882 4.213910 4.346455 2.815134 3.073128 0.000000 1.803749 2.451150 2.257259 2.141175 3.545102 1.544435 3.392080 2.700575 4.107529 3.527482 4.117631 4.472725 3.547338 3.762996 2.966787 2.958364 0.981468 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7703,1.7224,-.114;-1.0349,2.648,-.1823;.2182,1.7131,-.1371;-.8266,-1.3396,.8966;2.0414,.4881,-.1224;-.726,.202,2.7113;-1.53,-.2665,-1.8927;-1.2787,.5179,-1.3586;2.1006,-1.2731,-.1148;1.1633,-1.5555,.0158;-.9485,-.2442,-2.6625;2.5757,-1.6029,.6578;1.9357,1.4666,-.188;2.3447,1.8208,.6112;-.551,-1.9252,.1608;-.9042,-1.4689,-.6313;-1.3652,.0377,2.0073;-1.1827,.7263,1.3322; 1.5090421 1.3280943 1.1784064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.17D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.877878373350 -458.877878373 1 4.572901041400e+02 -1.672733939017e+03 4.627357845967e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 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 7.8331 158.28 0.0150 0.000 30 31 0.68969 -458.590016218 2 Singlet-A 7.9711 155.54 0.0513 0.000 26 31 0.14194 28 31 0.16614 29 31 0.64258 3 Singlet-A 8.0072 154.84 0.0687 0.000 28 31 0.65123 29 31 -0.17749 4 Singlet-A 8.0713 153.61 0.0237 0.000 26 31 -0.33364 27 31 0.59665 5 Singlet-A 8.0968 153.13 0.1536 0.000 26 31 0.57748 27 31 0.32775 29 31 -0.12618 6 Singlet-A 8.1849 151.48 0.1303 0.000 25 31 0.67987 7 Singlet-A 9.0489 137.02 0.0180 0.000 28 32 0.18607 29 31 0.12832 29 32 -0.13050 29 33 -0.16752 30 32 0.56341 30 33 -0.13990 8 Singlet-A 9.0885 136.42 0.0125 0.000 26 32 0.13343 27 33 -0.15588 28 31 -0.13978 28 33 0.12875 29 32 -0.40971 30 33 0.44795 9 Singlet-A 9.1601 135.35 0.0190 0.000 27 31 0.12446 27 34 -0.13101 28 33 0.38454 28 34 -0.25394 29 32 -0.21380 30 33 -0.28721 30 34 0.27359 10 Singlet-A 9.2105 134.61 0.0419 0.000 27 32 0.16203 28 32 -0.18499 29 32 0.36425 30 32 0.25024 30 33 0.25999 30 34 0.33228 11 Singlet-A 9.2513 134.02 0.0073 0.000 26 32 -0.21999 27 32 0.22261 27 33 -0.22332 28 32 -0.22629 29 33 0.26265 29 34 0.16484 30 32 0.26571 30 33 -0.17493 30 34 -0.20193 12 Singlet-A 9.2848 133.53 0.0405 0.000 24 31 -0.15920 25 32 -0.11298 26 32 0.38872 26 34 -0.11393 27 32 0.14528 27 33 -0.23072 28 34 0.13835 29 33 -0.10906 29 34 -0.21175 29 35 0.10838 30 33 -0.21182 30 34 -0.16365 13 Singlet-A 9.3328 132.85 0.0098 0.000 24 31 0.11155 26 32 -0.10627 27 33 -0.29124 27 34 0.16513 28 33 -0.19808 28 34 0.21297 29 32 -0.10393 30 33 -0.15907 30 34 0.44407 14 Singlet-A 9.3619 132.44 0.0212 0.000 25 32 0.26556 25 33 0.14364 25 34 0.17075 25 35 0.16307 26 32 0.31913 26 33 0.22084 26 34 0.23223 29 33 0.15444 29 34 0.24169 15 Singlet-A 9.4486 131.22 0.0029 0.000 24 31 -0.20909 25 33 -0.10117 26 32 -0.13031 27 32 0.47364 28 32 0.36878 29 33 -0.10721 16 Singlet-A 9.4791 130.80 0.0065 0.000 24 31 0.12691 25 32 -0.28256 25 34 -0.13071 26 32 0.12142 27 33 -0.16444 28 32 0.38670 28 33 0.11754 29 32 0.13533 29 33 0.29735 29 34 0.17320 17 Singlet-A 9.4960 130.56 0.0214 0.000 24 31 -0.10707 25 32 -0.27227 25 33 -0.24074 25 34 -0.17497 26 32 0.18557 26 34 0.14570 27 33 0.14009 27 34 0.11515 28 32 -0.22205 28 33 -0.10303 29 33 -0.14825 29 34 0.33879 18 Singlet-A 9.5169 130.28 0.0038 0.000 25 32 -0.10547 27 33 0.28687 28 33 -0.27472 29 32 -0.15563 29 33 0.44379 29 34 -0.24682 19 Singlet-A 9.5409 129.95 0.0238 0.000 24 31 -0.16644 25 33 -0.17950 25 34 -0.10278 26 33 0.18366 26 34 0.26765 27 32 -0.24758 28 33 0.25981 28 34 0.34952 29 32 0.11778 29 34 -0.12941 20 Singlet-A 9.5516 129.80 0.0356 0.000 25 32 -0.20741 25 33 0.23459 25 34 0.25170 26 34 -0.16753 27 33 0.25244 27 34 0.25405 28 33 0.21047 28 34 0.24834 29 34 0.18799 PT1439.200S Fri Sep 30 02:44:19 2022 -19.13029 -19.12444 -19.12307 -19.12290 -19.12239 -19.11335 -1.02717 -1.01535 -1.01316 -1.01004 -1.00026 -0.99288 -0.54369 -0.53484 -0.53092 -0.52950 -0.52731 -0.51799 -0.42862 -0.42180 -0.40407 -0.39682 -0.39372 -0.37832 -0.32951 -0.32544 -0.32330 -0.32197 -0.32064 -0.31331 0.00793 0.05187 0.05550 0.05843 0.08735 0.10433 0.11572 0.12241 0.12316 0.14649 0.14914 0.15666 0.16102 0.17198 0.17713 0.17944 0.18509 0.20573 0.21423 0.22069 0.23092 0.24437 0.24692 0.24717 0.25740 0.26986 0.27888 0.28048 0.28515 0.28962 0.29881 0.37768 0.38565 0.40844 0.44262 0.46568 0.49032 0.51120 0.51435 0.52702 0.54983 0.56527 0.58081 0.60505 0.61876 0.62969 0.63212 0.64579 0.91386 0.94305 0.95377 0.97254 0.99386 1.01002 1.01228 1.01902 1.02864 1.03375 1.03772 1.06395 1.06753 1.08117 1.08751 1.09109 1.09690 1.11894 1.22091 1.22776 1.24605 1.26412 1.26952 1.28389 1.30953 1.32109 1.34368 1.36832 1.38106 1.38321 1.41044 1.41547 1.44166 1.46444 1.49791 1.53607 1.56449 1.58143 1.61040 1.63276 1.63683 1.65623 1.67710 1.71980 1.74975 1.76918 1.80015 1.82661 2.01647 2.03051 2.03314 2.03751 2.05593 2.24638 2.27972 2.30370 2.31202 2.31524 2.37625 2.43867 2.55356 2.56511 2.57891 2.59029 2.59806 2.66998 2.70440 2.71137 2.74978 2.75589 2.77703 2.81935 3.06545 3.07429 3.07624 3.09669 3.11393 3.12230 3.12535 3.14037 3.14396 3.16675 3.18376 3.18981 3.29383 3.30110 3.31579 3.31781 3.33557 3.36659 3.67683 3.69992 3.70431 3.71484 3.72686 3.75285 3.88237 3.89668 3.91047 3.91639 3.92501 3.93417 4.98620 5.00133 5.00623 5.02106 5.03075 5.03539 5.35131 5.37053 5.39077 5.40446 5.44294 5.48640 5.64051 5.65269 5.66451 5.67625 5.68240 5.72203 49.87270 49.88044 49.88361 49.91320 49.93064 49.95704 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.759951 0.343086 0.430955 0.380823 0.426479 0.311618 -0.719265 0.401846 -0.757825 0.428588 0.313996 0.320508 -0.738941 0.317456 -0.763088 0.376369 -0.711485 0.398832 -0.00000 3.9441 5.7097 3.0243 7.5699 -49.1220 -39.7815 -33.9223 -5.9514 10.4882 1.3039 -8.1800 1.1604 7.0196 -5.9514 10.4882 1.3039 32.2585 51.5105 0.6472 1.1886 7.4744 23.9773 16.9791 2.2299 8.6179 1.4420 -597.1122 -446.5728 -262.7738 -17.2340 60.0851 -45.2888 4.1076 20.4092 10.3267 -158.9923 -202.1613 -136.6369 -4.5539 33.6977 -4.9567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-036 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8778784 RMSD=6.045e-09 PG=C01 [X(H12O6)] 0 -1.3933326617 -0.746223959 -1.0473571307 0 -2.0874320029 -1.2361018037 -1.505221504 0 -1.0146493346 -1.3637620495 -0.3742858392 0 1.0917075145 1.2737673815 -0.667608605 0 0.4310983294 -1.6354718446 1.2570384864 0 1.5160740525 -0.3645724553 -2.3454517716 0 -1.7904656578 1.6297059295 0.3287916315 0 -1.7715608804 0.7649331217 -0.1353481974 0 1.4899089629 -0.3899977861 1.9149266002 0 1.3780722649 0.3811590935 1.3080703856 0 -2.1199893878 1.433438177 1.2143850897 0 2.417733524 -0.6433958201 1.8359701039 0 -0.2294122166 -2.2659248241 0.8837930615 0 0.2911847919 -2.982927625 0.5012925961 0 1.0213070044 1.7076065408 0.2082341439 0 0.0536822093 1.7958749041 0.3359383941 0 0.8611579076 0.3370061056 -2.2454954076 0 0.0517792472 -0.1146827888 -1.9227521383 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.3933,-.7462,-1.0474;-2.0874,-1.2361,-1.5052;-1.0146,-1.3638,-.3743;1.0917,1.2738,-.6676;.4311,-1.6355,1.257;1.5161,-.3646,-2.3455;-1.7905,1.6297,.3288;-1.7716,.7649,-.1353;1.4899,-.39,1.9149;1.3781,.3812,1.3081;-2.12,1.4334,1.2144;2.4177,-.6434,1.836;-.2294,-2.2659,.8838;.2912,-2.9829,.5013;1.0213,1.7076,.2082;.0537,1.7959,.3359;.8612,.337,-2.2455;.0518,-.1147,-1.9228; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 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=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF36 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 293.8363894844 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0141735363 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965088 0.000000 0.988827 1.564025 0.000000 3.224903 4.136178 3.388117 0.000000 3.070757 3.759331 2.196641 3.550260 0.000000 3.208638 3.801422 3.359827 2.383150 3.971183 0.000000 2.774264 3.415355 3.171287 3.070249 4.056892 4.697013 0.000000 1.805107 2.445500 2.271860 2.956437 3.542936 4.119331 0.981639 0.000000 4.149109 5.021023 3.530088 3.097768 1.762130 4.260535 4.166039 4.021775 0.000000 3.807849 4.747617 3.405905 2.186793 2.228489 3.731405 3.543655 3.485818 0.987656 0.000000 3.224040 3.811006 3.401467 3.725908 3.990999 5.396873 0.965082 1.545989 4.104515 3.654108 0.000000 4.779997 5.640158 4.145529 3.420784 2.294798 4.286610 5.014730 4.839388 0.965040 1.552188 5.028970 0.000000 2.719107 3.196899 1.735874 4.084315 0.986437 4.133991 4.233303 3.550066 2.745615 3.125871 4.167596 3.247556 0.000000 3.199806 3.568658 2.256887 4.486270 1.551246 4.057104 5.063538 4.325123 3.187254 3.626196 5.081983 3.431761 0.965101 0.000000 3.664462 4.611465 3.730650 0.979935 3.553099 3.325663 2.815434 2.967624 2.744509 1.759655 3.309872 3.182254 4.220146 4.756056 0.000000 3.235680 4.143323 3.410140 1.535317 3.572815 3.741120 1.851633 2.148596 3.055158 2.168057 2.372315 3.713338 4.108346 4.787557 0.979999 0.000000 2.773382 3.422989 3.148443 1.849433 4.042693 0.964945 3.915244 3.401037 4.270009 3.591237 4.696826 4.476882 4.213910 4.346455 2.815134 3.073128 0.000000 1.803749 2.451150 2.257259 2.141175 3.545102 1.544435 3.392080 2.700575 4.107529 3.527482 4.117631 4.472725 3.547338 3.762996 2.966787 2.958364 0.981468 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-.7703,1.7224,-.114;-1.0349,2.648,-.1823;.2182,1.7131,-.1371;-.8266,-1.3396,.8966;2.0414,.4881,-.1224;-.726,.202,2.7113;-1.53,-.2665,-1.8927;-1.2787,.5179,-1.3586;2.1006,-1.2731,-.1148;1.1633,-1.5555,.0158;-.9485,-.2442,-2.6625;2.5757,-1.6029,.6578;1.9357,1.4666,-.188;2.3447,1.8208,.6112;-.551,-1.9252,.1608;-.9042,-1.4689,-.6313;-1.3652,.0377,2.0073;-1.1827,.7263,1.3322; 1.5090421 1.3280943 1.1784064 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 1.92D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.882605603226 -458.894240011919 -0.011634408693 -458.894294633332 -0.000054621413 -458.894305456190 -0.000010822858 -458.894311493958 -0.000006037769 -458.894311533178 -0.000000039220 -458.894311545005 -0.000000011827 -458.894311545191 -0.000000000186 -458.894311545 8 4.572496666485e+02 -1.672850275254e+03 4.628761251531e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 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. PT538S Fri Sep 30 02:45:37 2022 -19.12996 -19.12417 -19.12293 -19.12276 -19.12213 -19.11315 -1.02621 -1.01429 -1.01208 -1.00892 -0.99917 -0.99173 -0.54262 -0.53369 -0.52986 -0.52834 -0.52613 -0.51686 -0.42868 -0.42187 -0.40444 -0.39696 -0.39397 -0.37864 -0.32969 -0.32559 -0.32354 -0.32229 -0.32089 -0.31356 0.00684 0.05005 0.05381 0.05732 0.08548 0.10260 0.11475 0.12117 0.12229 0.14513 0.14829 0.15526 0.15961 0.17006 0.17507 0.17754 0.18318 0.20220 0.21188 0.21700 0.22655 0.23934 0.24206 0.24328 0.25358 0.26429 0.27509 0.27852 0.28280 0.28794 0.29199 0.35899 0.36660 0.39009 0.43244 0.44476 0.47379 0.48920 0.49425 0.50463 0.51949 0.52387 0.53926 0.55452 0.55714 0.58050 0.59522 0.59845 0.60781 0.61322 0.61525 0.64865 0.65951 0.68242 0.69337 0.71248 0.72802 0.75100 0.76187 0.78652 0.78880 0.82479 0.83000 0.84023 0.85247 0.86892 0.88181 0.88340 0.90352 0.90692 0.92338 0.92636 0.93414 0.93815 0.95143 0.96017 0.96676 0.97378 1.00469 1.01746 1.02036 1.03286 1.03509 1.05216 1.05666 1.07880 1.08519 1.10170 1.10520 1.10661 1.12170 1.13135 1.14836 1.16472 1.18690 1.19946 1.21957 1.24785 1.25299 1.26458 1.30714 1.31851 1.32138 1.33052 1.35233 1.37130 1.38645 1.40998 1.41624 1.43048 1.44398 1.49058 1.52600 1.53413 1.54301 1.56519 1.57292 1.58396 1.60312 1.61479 1.63438 1.64254 1.66138 1.73068 1.76529 1.81880 1.82322 1.86784 1.89697 2.02133 2.03530 2.15442 2.17458 2.18574 2.21659 2.23962 2.28376 2.34334 2.67700 2.71154 2.72269 2.73461 2.74092 2.75051 2.76529 2.79347 2.83946 2.86399 2.88092 2.94105 3.08016 3.08952 3.10709 3.14199 3.15341 3.18505 3.20173 3.22238 3.25049 3.27673 3.29251 3.30776 3.32399 3.32859 3.33515 3.37120 3.37525 3.40170 3.42384 3.44852 3.46828 3.47634 3.47713 3.49434 3.50432 3.54136 3.55090 3.56709 3.57736 3.61496 3.77040 3.80304 3.85079 3.85920 3.87490 3.95049 4.00520 4.02017 4.03411 4.04030 4.08201 4.11775 4.13182 4.14390 4.17420 4.17943 4.20651 4.24516 4.27366 4.32990 4.33697 4.35812 4.37120 4.38923 4.63691 4.64493 4.64931 4.65203 4.65483 4.76750 4.82487 4.83568 4.85187 4.86341 4.88505 4.89442 5.01141 5.01591 5.02805 5.05108 5.06698 5.14075 5.14288 5.15489 5.16960 5.19504 5.21986 5.24989 5.26756 5.27096 5.28857 5.29174 5.30862 5.31559 5.33696 5.36876 5.37208 5.38223 5.39193 5.41984 5.42230 5.42802 5.44813 5.45726 5.47655 5.55980 5.57159 5.58319 5.58899 5.59793 5.59978 5.60296 5.60570 5.67892 5.68972 5.69955 5.72710 5.74270 5.77514 5.78900 5.81393 5.88267 5.88870 5.94191 6.92599 6.93829 6.94940 6.97750 6.98538 6.99247 7.00481 7.01344 7.05289 7.06098 7.08309 7.14260 14.35133 14.36264 14.38035 14.38107 14.38617 14.38903 14.39243 14.39686 14.40614 14.40905 14.41509 14.44202 14.44856 14.45616 14.46070 14.46332 14.48059 14.49964 14.66372 14.66785 14.67266 14.67832 14.68254 14.68999 15.05606 15.06002 15.06303 15.06923 15.07450 15.08690 50.00124 50.00947 50.01132 50.01663 50.05692 50.07188 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.762549 0.302513 0.490245 0.423071 0.492160 0.285639 -0.763923 0.465948 -0.809646 0.504566 0.287328 0.296770 -0.787706 0.292714 -0.836933 0.415886 -0.759476 0.463393 -0.00000 3.7467 5.4753 2.8646 7.2265 -48.2431 -39.2935 -33.7546 -5.6551 10.0291 1.2266 -7.8127 1.1369 6.6758 -5.6551 10.0291 1.2266 30.7693 49.9288 0.7582 1.0994 7.0819 23.0329 16.3651 1.5197 8.1809 1.3576 -591.0742 -441.7201 -262.3497 -16.9424 57.9330 -43.3015 3.4143 19.2528 10.1493 -157.5379 -198.3458 -136.3139 -4.3076 32.7461 -3.6140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-036 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF36 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8943115 RMSD=8.007e-09 Dipole=0.120137,-2.7904616,-0.531316 Quadrupole=7.2307509,-2.8328259,-4.397925,-3.8448853,0.2317468,6.9992209 PG=C01 [X(H12O6)] 0 -1.3933326617 -0.746223959 -1.0473571307 0 -2.0874320029 -1.2361018037 -1.505221504 0 -1.0146493346 -1.3637620495 -0.3742858392 0 1.0917075145 1.2737673815 -0.667608605 0 0.4310983294 -1.6354718446 1.2570384864 0 1.5160740525 -0.3645724553 -2.3454517716 0 -1.7904656578 1.6297059295 0.3287916315 0 -1.7715608804 0.7649331217 -0.1353481974 0 1.4899089629 -0.3899977861 1.9149266002 0 1.3780722649 0.3811590935 1.3080703856 0 -2.1199893878 1.433438177 1.2143850897 0 2.417733524 -0.6433958201 1.8359701039 0 -0.2294122166 -2.2659248241 0.8837930615 0 0.2911847919 -2.982927625 0.5012925961 0 1.0213070044 1.7076065408 0.2082341439 0 0.0536822093 1.7958749041 0.3359383941 0 0.8611579076 0.3370061056 -2.2454954076 0 0.0517792472 -0.1146827888 -1.9227521383