Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF22 water EM64L-G16RevC.01 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 21 21 35 35 238 (5D, 7F) 6-311+G(d,p) 57 57 C1[X(H14O7)] C1[X(H14O7)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 111.99579999999999 0 1 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.5201,-.1512,2.2372;.0139,.6427,1.9726;-.767,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6379,2.1941,2.0093; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071454/Gau-2699.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071454/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF2 #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 7H2O-solo/ CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 5 5 5 6 7 7 7 8 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 19 8 10 18 13 11 12 13 14 15 17 18 20 20 21 0.9627 0.9793 1.7321 1.7742 0.9619 0.978 0.9784 1.7775 1.8262 0.9726 0.984 1.698 1.9212 1.8157 0.9795 1.773 0.9621 0.9859 0.9622 0.9909 1.7979 0.9777 0.9618 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 2 2 3 6 6 9 8 8 10 7 4 4 9 8 8 8 12 12 14 3 3 3 17 17 18 6 6 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 13 9 12 12 12 14 15 14 15 15 17 18 20 18 20 20 20 21 21 103.9898 103.2878 97.8985 104.2219 96.9224 96.6286 103.0708 97.764 97.0249 160.2934 102.0693 104.3665 97.4482 94.9262 126.9515 99.2422 119.1724 108.0476 106.0142 125.2758 102.135 95.3523 106.5965 123.1519 100.2269 96.3578 104.4507 104.5814 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 5 5 11 1 7 16 1 5 5 5 11 1 7 16 3 6 9 10 12 15 18 20 3 6 9 10 12 15 18 20 16 19 11 7 13 13 16 19 16 19 11 7 13 13 16 19 8 4 1 1 6 4 4 2 8 4 1 1 6 4 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.8377 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 179.6655 173.3293 169.4088 172.2836 178.3397 169.2844 176.7259 171.3165 172.5831 183.3162 178.655 181.7021 172.1966 179.7279 190.6865 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 2 2 2 3 3 3 2 2 2 15 15 15 6 6 9 9 6 6 10 10 9 9 10 10 10 18 8 8 8 10 10 10 7 7 7 4 4 4 9 9 9 3 3 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 19 19 19 19 8 8 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 8 12 14 8 12 14 17 18 20 17 18 20 8 18 8 18 4 12 4 12 20 21 20 21 13 13 3 17 20 3 17 20 12 14 15 8 14 15 8 14 15 6 21 6 21 6 21 107.5802 10.9696 -119.9802 1.8665 -94.744 134.3061 129.9744 -109.7466 -8.936 -126.2614 -5.9824 94.8282 97.8598 -0.4286 -6.8105 -105.0989 24.7779 -81.1046 122.4105 16.528 95.4374 -158.2415 -1.9792 104.3418 -46.6764 52.4358 -5.169 128.6558 -101.3742 98.4438 -127.7313 2.2387 56.1687 -171.218 -53.0437 -121.7067 101.0849 -21.2547 -18.5265 -155.735 81.9255 -96.608 158.1306 122.6587 17.3973 6.1954 -99.066 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 245 A 238 A 364 245 392.0271378272 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.01D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 41 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00076 0.00126 0.00245 0.00362 0.00494 0.00568 0.00657 0.00884 0.00955 0.01053 0.01432 0.01604 0.01727 0.02079 0.02425 0.02781 0.03397 0.03771 0.04272 0.04433 0.04517 0.04615 0.04815 0.05052 0.05371 0.05659 0.05859 0.06043 0.06257 0.06317 0.06608 0.06641 0.07001 0.07040 0.07354 0.07859 0.08202 0.08266 0.09553 0.09822 0.10341 0.11121 0.44490 0.45174 0.47783 0.48587 0.50009 0.50388 0.50723 0.51374 0.52732 0.55033 0.55151 0.55195 0.55793 0.58437 -2.90147222e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 1.82405 1.85640 3.33332 3.38996 1.82349 1.85127 1.85290 3.47489 3.48260 1.84769 1.85624 3.32373 3.51827 3.45266 1.85570 3.38169 1.82346 1.86387 1.82388 1.86912 3.41495 1.85409 1.82359 1.83505 1.92294 1.72822 1.83194 1.68680 1.62662 1.80761 1.70774 1.69740 2.88479 1.95484 1.83472 1.76037 1.57634 2.19129 1.75541 2.10332 1.94320 1.85955 2.10898 1.75447 1.81171 1.85847 2.11392 1.74965 1.71261 1.92961 1.83678 2.96155 3.14401 3.05972 2.94296 3.02995 3.11201 2.92765 3.03049 3.11718 3.00384 3.27765 3.12120 3.20847 2.95147 3.14810 3.35098 2.04425 0.44008 -1.94540 0.15123 -1.45294 2.44477 2.12948 -2.14814 -0.36133 -2.19900 -0.19344 1.59337 1.73080 0.01421 -0.10290 -1.81949 0.58447 -1.34749 2.26338 0.33141 1.59430 -2.78998 -0.04273 1.85618 -0.97505 0.76086 -0.00701 2.22140 -1.83108 1.80972 -2.24505 -0.01435 1.12158 -2.91183 -0.82951 -2.37698 1.60898 -0.62334 -0.35823 -2.65545 1.39541 -1.61263 2.70120 2.19605 0.22669 0.17286 -1.79650 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00018 0.00000 0.00000 -0.00001 0.00000 -0.00018 0.00003 -0.00003 0.00001 0.00018 0.00057 -0.00010 -0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00019 -0.00001 -0.00001 0.00002 0.00023 0.00013 0.00008 0.00034 -0.00001 0.00004 0.00003 -0.00020 -0.00003 -0.00050 -0.00000 0.00002 -0.00011 0.00046 -0.00046 0.00003 0.00005 -0.00004 -0.00037 -0.00024 0.00051 -0.00002 -0.00005 0.00018 -0.00027 -0.00014 0.00002 0.00005 0.00039 0.00007 -0.00000 0.00009 0.00024 0.00003 -0.00025 0.00002 0.00004 0.00017 0.00019 -0.00005 0.00029 -0.00004 0.00006 0.00059 0.00079 0.00081 0.00039 0.00060 0.00062 -0.00038 -0.00074 -0.00053 -0.00005 -0.00042 -0.00020 -0.00008 -0.00008 -0.00017 -0.00017 -0.00022 -0.00008 0.00011 0.00025 0.00011 -0.00005 0.00001 -0.00015 0.00103 0.00084 0.00016 -0.00044 -0.00037 0.00018 -0.00042 -0.00034 -0.00092 -0.00071 -0.00091 0.00031 -0.00024 -0.00021 -0.00022 -0.00076 -0.00074 0.00044 0.00072 0.00047 0.00074 0.00032 0.00059 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00018 0.00000 0.00000 -0.00001 0.00000 -0.00018 0.00003 -0.00002 0.00001 0.00018 0.00057 -0.00010 -0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00019 -0.00001 -0.00001 0.00002 0.00024 0.00014 0.00008 0.00034 -0.00001 0.00004 0.00003 -0.00020 -0.00003 -0.00050 -0.00000 0.00002 -0.00011 0.00046 -0.00046 0.00003 0.00005 -0.00004 -0.00037 -0.00024 0.00051 -0.00002 -0.00005 0.00018 -0.00027 -0.00015 0.00002 0.00005 0.00039 0.00007 -0.00000 0.00009 0.00024 0.00003 -0.00025 0.00002 0.00004 0.00017 0.00019 -0.00005 0.00030 -0.00004 0.00006 0.00059 0.00079 0.00081 0.00039 0.00060 0.00062 -0.00038 -0.00074 -0.00053 -0.00005 -0.00042 -0.00020 -0.00008 -0.00008 -0.00017 -0.00017 -0.00022 -0.00008 0.00011 0.00025 0.00011 -0.00005 0.00001 -0.00015 0.00103 0.00084 0.00016 -0.00044 -0.00037 0.00018 -0.00042 -0.00034 -0.00092 -0.00072 -0.00091 0.00031 -0.00024 -0.00021 -0.00022 -0.00076 -0.00074 0.00044 0.00072 0.00047 0.00074 0.00032 0.00059 1.82405 1.85640 3.33314 3.38996 1.82349 1.85126 1.85290 3.47471 3.48263 1.84767 1.85625 3.32392 3.51885 3.45256 1.85570 3.38166 1.82346 1.86388 1.82388 1.86911 3.41514 1.85407 1.82358 1.83507 1.92317 1.72835 1.83202 1.68713 1.62661 1.80765 1.70777 1.69720 2.88477 1.95434 1.83471 1.76039 1.57623 2.19175 1.75496 2.10335 1.94325 1.85951 2.10861 1.75423 1.81222 1.85845 2.11387 1.74982 1.71234 1.92947 1.83681 2.96160 3.14439 3.05979 2.94296 3.03004 3.11225 2.92768 3.03024 3.11720 3.00388 3.27782 3.12139 3.20842 2.95177 3.14806 3.35104 2.04484 0.44087 -1.94459 0.15162 -1.45234 2.44539 2.12911 -2.14888 -0.36186 -2.19905 -0.19386 1.59317 1.73072 0.01414 -0.10307 -1.81966 0.58425 -1.34758 2.26349 0.33165 1.59441 -2.79003 -0.04272 1.85603 -0.97402 0.76170 -0.00686 2.22096 -1.83145 1.80990 -2.24547 -0.01469 1.12065 -2.91255 -0.83042 -2.37667 1.60875 -0.62355 -0.35845 -2.65621 1.39467 -1.61218 2.70191 2.19652 0.22743 0.17318 -1.79591 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.001363 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.991457e-07 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 1 1 1 3 4 5 5 5 6 7 7 7 8 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 19 8 10 18 13 11 12 13 14 15 17 18 20 20 21 0.9652 0.9824 1.7639 1.7939 0.9649 0.9796 0.9805 1.8388 1.8429 0.9778 0.9823 1.7588 1.8618 1.8271 0.982 1.7895 0.9649 0.9863 0.9652 0.9891 1.8071 0.9811 0.965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 6 6 9 8 8 10 7 4 4 9 8 8 8 12 12 14 3 3 3 17 17 18 6 6 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 13 9 12 12 12 14 15 14 15 15 17 18 20 18 20 20 20 21 21 105.1405 110.1761 99.0197 104.9627 96.6464 93.1987 103.5684 97.8461 97.2536 165.2865 112.0039 105.1216 100.862 90.3174 125.5516 100.5778 120.5112 111.3374 106.5444 120.8356 100.5236 103.8033 106.4826 121.1187 100.2474 98.1254 110.5586 105.2399 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 1 5 5 5 11 1 7 16 1 5 5 5 11 1 7 3 6 9 10 12 15 18 20 3 6 9 10 12 15 18 16 19 11 7 13 13 16 19 16 19 11 7 13 13 16 8 4 1 1 6 4 4 2 8 4 1 1 6 4 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.6844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1385 175.309 168.6191 173.6031 178.3052 167.742 173.6342 178.6014 172.1076 187.7956 178.8318 183.8315 169.1069 180.3726 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 2 2 2 3 3 3 2 2 2 15 15 15 6 6 9 9 6 6 10 10 9 9 10 10 10 18 8 8 8 10 10 10 7 7 7 4 4 4 9 9 9 3 3 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 19 19 19 19 8 8 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 8 12 14 8 12 14 17 18 20 17 18 20 8 18 8 18 4 12 4 12 20 21 20 21 13 13 3 17 20 3 17 20 12 14 15 8 14 15 8 14 15 6 21 6 21 6 117.1269 25.2147 -111.4631 8.6648 -83.2474 140.0748 122.0103 -123.0793 -20.7029 -125.9935 -11.0831 91.2933 99.1675 0.8144 -5.8959 -104.249 33.4879 -77.2058 129.682 18.9883 91.3466 -159.8541 -2.4481 106.3511 -55.8664 43.5944 -0.4017 127.2769 -104.9134 103.6895 -128.6319 -0.8222 64.2615 -166.8358 -47.5275 -136.191 92.1879 -35.7148 -20.525 -152.1462 79.9511 -92.3969 154.7672 125.8245 12.9886 9.9043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0185375524 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.3564,.8435,-2.4093;.0507,1.6293,-2.0302;-1.1109,.657,-1.8135;2.7842,.8677,.3177;.52,-.1512,2.2372;.0139,.6427,1.9726;-.7669,-1.8319,.481;-.1047,-1.8226,-.2312;1.3393,-.1025,1.7045;-.335,-1.3083,1.1934;2.7253,-.0681,.5321;2.2557,-.4632,-.2313;1.2055,-1.1674,-1.4742;1.6028,-1.6515,-2.2045;.6845,-.4372,-1.8833;-2.1859,.2315,-.4677;-3.1265,.0441,-.5457;-1.7617,-.5914,-.1145;-1.0122,1.9981,1.3056;-1.5173,1.4501,.6727;-1.6378,2.1941,2.0093; 0.000000 0.962721 0.000000 0.979326 1.530281 0.000000 4.159298 3.682985 4.445013 0.000000 4.831901 4.647726 4.440890 3.138335 0.000000 4.402041 4.122766 3.949657 3.234818 0.977986 0.000000 3.959817 4.353700 3.402599 4.463748 2.750504 2.992961 0.000000 3.451862 3.895637 3.108761 3.985532 3.045784 3.308780 0.972581 0.000000 4.548992 4.313672 4.353942 2.225391 0.978433 1.544009 2.987279 2.964884 0.000000 4.196394 4.378324 3.675002 3.902725 1.777523 2.129573 0.983953 1.531968 2.125662 0.000000 4.356517 4.074304 4.554578 0.961878 2.788835 3.151540 3.912717 3.416080 1.815707 3.367636 0.000000 3.643398 3.532285 3.884941 1.533646 3.033716 3.332569 3.393689 2.723850 2.171911 3.075016 0.979458 0.000000 2.712508 3.076398 2.968072 3.137578 3.908547 4.071400 2.855682 1.921168 3.354939 3.083640 2.746464 1.772984 0.000000 3.178903 3.633600 3.584177 3.755501 4.811699 5.023572 3.586136 2.615114 4.213000 3.926665 3.355040 2.394180 0.962115 0.000000 1.732118 2.166474 2.103692 3.309944 4.133666 4.059974 3.105099 2.295949 3.662362 3.356172 3.183575 2.280055 0.985934 1.555992 0.000000 2.737018 3.065554 1.774175 5.071803 3.845154 3.311054 2.677882 2.933674 4.154164 2.925043 5.020876 4.501839 3.804131 4.573426 3.269525 0.000000 3.432986 3.848519 2.458732 6.029874 4.591259 4.069590 3.184469 3.565738 5.002785 3.556046 5.951250 5.415192 4.593029 5.290815 4.067425 0.962221 0.000000 3.049582 3.447655 2.206495 4.793828 3.306142 3.005213 1.697954 2.067643 3.628206 2.063945 4.563457 4.021180 3.314361 4.100250 3.022607 0.990868 1.565997 0.000000 3.944985 3.520391 3.396574 4.082420 2.799118 1.826155 3.925363 4.216908 3.178241 3.376841 4.340087 4.370277 4.760789 5.698975 4.356343 2.764562 3.422721 3.046862 0.000000 3.348740 3.129936 2.641066 4.355246 3.027005 2.164773 3.372111 3.677326 3.411100 3.045911 4.508288 4.325965 4.344414 5.256745 3.865559 1.797902 2.459763 2.201559 0.977732 0.000000 4.794714 4.414450 4.153747 4.916810 3.195131 2.266373 4.393452 4.848052 3.772370 3.824872 5.131932 5.219324 5.614113 6.560966 5.241027 3.207410 3.655945 3.504895 0.961779 1.534425 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:.6405,2.2453,-1.1071;.5533,1.703,-1.8978;1.2739,1.7495,-.5486;-2.2633,-.6647,-1.7391;-.532,-2.1996,.3811;.2312,-2.045,-.2106;.0394,-.0815,2.0401;-.574,.5671,1.654;-1.2763,-1.7458,-.063;-.1671,-.9057,1.544;-2.554,-.7033,-.823;-2.2652,.1508,-.4403;-1.552,1.5732,.3417;-2.1015,2.3474,.498;-.7988,1.8822,-.2145;2.1184,.5841,.489;2.923,.7631,.9854;1.4209,.3537,1.154;1.6841,-1.5579,-1.2039;1.9497,-.8018,-.6437;2.3393,-2.2375,-1.02; 1.1910356 1.1086808 0.8552651 -19.12838 -19.12757 -19.12616 -19.12337 -19.12209 -19.11505 -19.10993 -1.03092 -1.02103 -1.01725 -1.01027 -1.00638 -1.00261 -0.98909 -0.54656 -0.53971 -0.53227 -0.53075 -0.52723 -0.52181 -0.51971 -0.43835 -0.41835 -0.41497 -0.40610 -0.39357 -0.39204 -0.37426 -0.32942 -0.32778 -0.32602 -0.32245 -0.32042 -0.31876 -0.31121 0.00609 0.04559 0.05473 0.06104 0.07943 0.09151 0.11145 0.11262 0.11393 0.12884 0.14558 0.15452 0.15608 0.16343 0.16642 0.17193 0.17405 0.18554 0.19727 0.20685 0.21649 0.22092 0.23185 0.24135 0.24272 0.25044 0.25650 0.26813 0.27204 0.27756 0.28035 0.28522 0.28922 0.29576 0.29959 0.34946 0.37487 0.41196 0.43307 0.45109 0.46261 0.48808 0.50698 0.52308 0.52872 0.53801 0.55923 0.56310 0.57628 0.59063 0.60409 0.61934 0.62812 0.64196 0.65688 0.67747 0.92501 0.94588 0.95207 0.96585 0.97149 0.98478 0.99076 0.99995 1.00926 1.02869 1.04715 1.05054 1.05975 1.06318 1.07311 1.08144 1.09980 1.10578 1.11623 1.12167 1.15943 1.19610 1.23200 1.25342 1.27453 1.27825 1.29028 1.30068 1.31246 1.34414 1.34750 1.36662 1.38926 1.40821 1.42410 1.43713 1.44624 1.45188 1.48500 1.50474 1.51633 1.56106 1.57048 1.58394 1.59989 1.62387 1.62767 1.65761 1.68376 1.71035 1.73293 1.75856 1.77402 1.79225 1.81751 1.83177 2.01807 2.03441 2.04195 2.05616 2.06135 2.22933 2.25108 2.28559 2.30320 2.34987 2.37906 2.39803 2.41330 2.48171 2.54759 2.56586 2.61307 2.63123 2.64812 2.68881 2.70322 2.72250 2.74532 2.77867 2.79064 2.79449 2.82491 2.84097 3.07150 3.07977 3.08968 3.09966 3.10898 3.11241 3.12411 3.13313 3.14250 3.14599 3.16587 3.18981 3.20227 3.21383 3.28305 3.31115 3.32344 3.33529 3.34603 3.36284 3.39377 3.68101 3.68234 3.70289 3.72317 3.73374 3.75473 3.78116 3.89864 3.90442 3.91111 3.92758 3.94312 3.94700 3.96712 5.00563 5.01526 5.01789 5.02444 5.03301 5.04334 5.06527 5.36403 5.39123 5.39864 5.42815 5.46694 5.47532 5.49681 5.63843 5.66138 5.67023 5.68003 5.69618 5.71997 5.76131 49.88450 49.89796 49.91019 49.92415 49.92779 49.94029 49.98281 1-A. 3.6696 3.7696 -2.6600 5.8950 -39.8440 -54.7220 -51.8813 -13.3726 5.7300 5.2666 8.9717 -5.9062 -3.0655 -13.3726 5.7300 5.2666 66.4762 11.3133 -34.1306 3.2408 15.1603 14.5716 -7.4223 9.4174 4.3623 1.1424 -707.7806 -771.2463 -422.0730 -81.6348 14.2548 -126.9673 71.3481 34.2459 -5.2648 -179.2207 -165.3014 -185.7993 25.9692 -0.3770 7.5283 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; 0.000000 0.965247 0.000000 0.982367 1.546634 0.000000 4.459783 4.179437 4.649575 0.000000 5.051043 5.098386 4.568059 3.315672 0.000000 4.666147 4.622509 4.102301 3.513504 0.979647 0.000000 3.960366 4.533303 3.417230 4.502014 2.808376 3.042795 0.000000 3.429405 4.024093 3.110271 3.965859 3.105606 3.367262 0.977757 0.000000 4.727773 4.716179 4.427629 2.364405 0.980513 1.554712 2.986325 2.965269 0.000000 4.280644 4.670396 3.730837 3.990612 1.838830 2.181284 0.982281 1.539978 2.131645 0.000000 4.498018 4.417677 4.586571 0.964949 2.799999 3.217133 3.791648 3.272445 1.827069 3.282009 0.000000 3.741773 3.803250 3.898774 1.545904 3.095140 3.429563 3.288721 2.589503 2.231298 3.018555 0.981992 0.000000 2.740332 3.211857 2.997485 3.202442 4.053885 4.241226 2.818447 1.861791 3.477638 3.111655 2.766267 1.789512 0.000000 3.231105 3.753172 3.650123 3.797421 4.937511 5.185987 3.522028 2.546856 4.325575 3.924953 3.383358 2.426279 0.964935 0.000000 1.763918 2.284206 2.149365 3.477125 4.331394 4.294291 3.099669 2.261256 3.825919 3.428325 3.260746 2.336584 0.986319 1.563955 0.000000 2.765802 3.191387 1.793889 5.252870 3.907975 3.363610 2.733455 2.985269 4.163525 2.976299 4.998557 4.483653 3.849694 4.637581 3.339586 0.000000 3.391547 3.890062 2.434028 6.212251 4.670836 4.132933 3.252352 3.622918 5.025595 3.619527 5.927806 5.389254 4.609538 5.317746 4.093178 0.965155 0.000000 3.047982 3.589101 2.201016 4.948108 3.384773 3.067355 1.758843 2.125809 3.652104 2.120067 4.527238 3.991228 3.343351 4.131538 3.068216 0.989096 1.565739 0.000000 4.282230 4.077904 3.592135 4.485250 2.817179 1.842910 3.958482 4.274424 3.212038 3.412580 4.481509 4.519397 4.963942 5.920409 4.637303 2.772893 3.422070 3.055697 0.000000 3.645667 3.612707 2.833830 4.713483 3.071458 2.206827 3.417233 3.748279 3.450485 3.093185 4.616310 4.446239 4.530239 5.460027 4.122445 1.807111 2.449483 2.209053 0.981141 0.000000 5.117186 4.941507 4.353133 5.350639 3.295933 2.361477 4.501493 4.967257 3.875494 3.942401 5.314032 5.402464 5.840904 6.797940 5.531999 3.260502 3.699062 3.572081 0.965000 1.546486 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2123,2.5079,-1.0027;-.1082,2.2224,-1.9188;.5661,2.1404,-.5293;-2.0849,-1.4584,-1.8098;.2984,-2.3401,.32;1.0091,-1.9256,-.2118;-.0601,-.0993,1.9746;-.8425,.2829,1.5297;-.5308,-2.1334,-.1607;.08,-.9499,1.5037;-2.1228,-1.5614,-.8511;-2.1603,-.6465,-.4964;-2.0616,.956,.294;-2.8642,1.447,.508;-1.4827,1.5718,-.2144;1.7702,1.2766,.4817;2.4211,1.7644,1.0011;1.173,.8278,1.13;2.3111,-.951,-1.0785;2.2562,-.1343,-.5376;3.1854,-1.317,-.8972; 1.1352154 1.1133227 0.7939153 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 1.44373339e+00 1.48306178e+00 -1.04653643e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 0.000813454 -0.000687779 -0.002313235 0.001418389 0.003125174 0.000052077 -0.002356554 -0.000464899 0.001977734 0.001295308 0.003483366 -0.000483047 -0.000547837 -0.001217131 0.002679759 -0.001088851 0.001896716 -0.000267868 -0.001471273 -0.002031145 0.000994527 0.002503388 0.000076791 -0.002573358 0.002187030 -0.000360427 -0.000848323 0.000597465 0.000149500 0.001341905 0.001189040 -0.001227168 0.002631715 -0.001696801 -0.001793753 -0.002279533 -0.000307529 -0.001251447 0.002572455 0.001369956 -0.001699071 -0.002040085 -0.000807000 0.000645091 -0.000872466 0.000801241 0.001592677 -0.000527608 -0.002724132 0.000039262 -0.000408463 -0.000365176 -0.001036429 0.000158768 0.002981868 0.001060300 -0.000240044 -0.001773399 -0.001775575 -0.002262949 -0.002018588 0.001475948 0.002708040 0.003483366 0.001649079 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361095709171 -535.361139486184 -0.000043777013 -535.361139574762 -0.000000088578 -535.361139971372 -0.000000396610 -535.361139985697 -0.000000014325 -535.361139985798 -0.000000000102 -535.361139985972 -0.000000000174 -535.361139986 7 5.335114106776e+02 -2.038615741924e+03 5.833485016989e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8795.700S Mon Apr 24 17:28:25 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.681079 0.298367 0.395954 0.304880 -0.822674 0.413465 -0.743798 0.359657 0.406932 0.392726 -0.716669 0.418805 -0.787842 0.345699 0.434366 -0.783745 0.347880 0.420399 -0.741822 0.421016 0.317484 -0.00000 -19.13124 -19.13004 -19.12601 -19.12343 -19.12265 -19.11449 -19.10984 -1.02904 -1.02048 -1.01448 -1.00783 -1.00594 -1.00126 -0.98840 -0.54647 -0.54108 -0.53292 -0.53096 -0.52695 -0.52040 -0.51995 -0.43617 -0.41668 -0.41457 -0.40414 -0.39102 -0.38876 -0.37329 -0.33040 -0.32914 -0.32594 -0.32239 -0.32089 -0.31856 -0.31080 0.00645 0.04383 0.05206 0.06453 0.07806 0.08933 0.11174 0.11333 0.11515 0.12315 0.14469 0.15057 0.15576 0.15853 0.16451 0.16804 0.17566 0.18784 0.19769 0.20582 0.21424 0.21980 0.22678 0.23951 0.24341 0.24574 0.25097 0.26328 0.26967 0.27514 0.27671 0.27862 0.28617 0.29356 0.29656 0.33869 0.36393 0.38336 0.41583 0.44850 0.46409 0.48816 0.49797 0.51247 0.52544 0.53938 0.55335 0.56389 0.58090 0.59124 0.60037 0.61397 0.62250 0.62546 0.64770 0.67312 0.93319 0.94591 0.95992 0.96698 0.98017 0.98414 0.99351 0.99904 1.00855 1.03568 1.03798 1.04922 1.05814 1.06317 1.06932 1.08024 1.09681 1.10291 1.11703 1.12600 1.14056 1.20755 1.23654 1.25235 1.25905 1.28047 1.28954 1.29077 1.30801 1.33625 1.34314 1.36705 1.37148 1.38992 1.41272 1.41564 1.43104 1.43912 1.46335 1.49147 1.50450 1.54818 1.56209 1.58277 1.59162 1.62087 1.62809 1.64432 1.67498 1.70842 1.73006 1.75889 1.76830 1.79614 1.80665 1.82050 2.01555 2.02972 2.03360 2.04341 2.05317 2.22082 2.25516 2.28199 2.29365 2.33850 2.35084 2.36889 2.37965 2.45004 2.54280 2.56687 2.57359 2.58591 2.60123 2.67996 2.69735 2.71289 2.71478 2.75061 2.76873 2.77660 2.79768 2.81852 3.07021 3.07592 3.08747 3.09247 3.10273 3.11077 3.11499 3.13260 3.14004 3.14736 3.16250 3.18907 3.19531 3.20633 3.28221 3.30379 3.31015 3.32218 3.33073 3.35179 3.38421 3.68171 3.68629 3.70684 3.71347 3.72319 3.73834 3.78173 3.89738 3.90024 3.90247 3.91678 3.92785 3.94093 3.94922 4.99646 5.00063 5.01374 5.01577 5.03462 5.04727 5.06387 5.33856 5.37742 5.38826 5.41418 5.44787 5.46449 5.48738 5.63930 5.64759 5.65354 5.66896 5.68567 5.72834 5.74169 49.87469 49.88975 49.89759 49.91523 49.91845 49.92537 49.96579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.713346 0.310863 0.405584 0.313187 -0.822010 0.413819 -0.763972 0.379092 0.411335 0.387768 -0.728793 0.415327 -0.777993 0.347979 0.431485 -0.747954 0.339615 0.407933 -0.740698 0.410076 0.320703 -0.00000 6.40777836e-01 2.16098645e+00 -1.22957494e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6287 5.4927 -3.1253 6.5261 -29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428 17.0473 -14.6145 -2.4328 -4.1892 5.6343 5.1428 36.7655 23.9126 -38.3421 13.5074 25.8711 10.4087 -11.7098 11.3582 -0.4823 1.5604 -550.7760 -970.6966 -374.7746 -105.4001 -3.5707 -1.9084 52.4001 44.7227 -2.9122 -209.7902 -167.7648 -163.2602 34.3585 0.8560 21.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -535.36114 4.907E-9 3.293E-5 8.7629564,-2.2064385,-6.5565178,-0.9989845,-9.465939,5.4705314 C01 [X(H14O7)] -0.8921923 1.3494101 -1.9938402 0.000013862 -0.000005180 0.000023647 -0.000028622 0.000005487 -0.000011224 -0.000007387 -0.000013750 -0.000032727 -0.000025346 0.000005337 0.000005381 0.000012790 0.000010030 -0.000060601 0.000017033 0.000000537 0.000018584 0.000127570 0.000019290 0.000056355 -0.000095505 0.000008287 -0.000038726 -0.000016486 0.000042475 0.000025967 -0.000055347 -0.000044637 -0.000027679 0.000023628 -0.000023690 -0.000022158 -0.000004303 0.000034885 0.000036790 0.000075194 -0.000047053 -0.000000239 0.000000422 0.000032431 -0.000025293 -0.000031040 -0.000013684 -0.000006238 0.000007652 -0.000016564 0.000032707 0.000006341 -0.000010586 -0.000006669 -0.000019149 0.000016464 0.000003102 -0.000014324 0.000005678 -0.000018273 0.000000339 0.000004105 0.000053196 0.000012678 -0.000009862 -0.000005900 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; Gaussian 16 GINC-FRESNEDILLAS LAMSABHI Optimization 7H2O-solo/ CONF22 water EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; Optimization 7H2O-solo/ CONF22 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF22/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 1 1 1 3 4 5 5 5 6 7 7 7 8 9 11 12 13 13 16 16 16 19 19 2 3 15 16 11 6 9 10 19 8 10 18 13 11 12 13 14 15 17 18 20 20 21 0.9652 0.9824 1.7639 1.7939 0.9649 0.9796 0.9805 1.8388 1.8429 0.9778 0.9823 1.7588 1.8618 1.8271 0.982 1.7895 0.9649 0.9863 0.9652 0.9891 1.8071 0.9811 0.965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 6 6 9 8 8 10 7 4 4 9 8 8 8 12 12 14 3 3 3 17 17 18 6 6 20 1 1 1 5 5 5 7 7 7 8 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 3 15 15 9 10 10 10 18 18 13 9 12 12 12 14 15 14 15 15 17 18 20 18 20 20 20 21 21 105.1405 110.1761 99.0197 104.9627 96.6464 93.1987 103.5684 97.8461 97.2536 165.2865 112.0039 105.1216 100.862 90.3174 125.5516 100.5778 120.5112 111.3374 106.5444 120.8356 100.5236 103.8033 106.4826 121.1187 100.2474 98.1254 110.5586 105.2399 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 5 5 11 1 7 16 1 5 5 5 11 1 7 16 3 6 9 10 12 15 18 20 3 6 9 10 12 15 18 20 16 19 11 7 13 13 16 19 16 19 11 7 13 13 16 19 8 4 1 1 6 4 4 2 8 4 1 1 6 4 4 2 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.6844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1385 175.309 168.6191 173.6031 178.3052 167.742 173.6342 178.6014 172.1076 187.7956 178.8318 183.8315 169.1069 180.3726 191.9968 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 2 2 2 3 3 3 2 2 2 15 15 15 6 6 9 9 6 6 10 10 9 9 10 10 10 18 8 8 8 10 10 10 7 7 7 4 4 4 9 9 9 3 3 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 11 11 11 11 11 11 16 16 16 16 16 16 13 13 13 13 13 13 16 16 16 16 16 16 7 7 7 7 11 11 11 11 19 19 19 19 8 8 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 8 12 14 8 12 14 17 18 20 17 18 20 8 18 8 18 4 12 4 12 20 21 20 21 13 13 3 17 20 3 17 20 12 14 15 8 14 15 8 14 15 6 21 6 21 6 21 117.1269 25.2147 -111.4631 8.6648 -83.2474 140.0748 122.0103 -123.0793 -20.7029 -125.9935 -11.0831 91.2933 99.1675 0.8144 -5.8959 -104.249 33.4879 -77.2058 129.682 18.9883 91.3466 -159.8541 -2.4481 106.3511 -55.8664 43.5944 -0.4017 127.2769 -104.9134 103.6895 -128.6319 -0.8222 64.2615 -166.8358 -47.5275 -136.191 92.1879 -35.7148 -20.525 -152.1462 79.9511 -92.3969 154.7672 125.8245 12.9886 9.9043 -102.9316 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00010 0.00026 0.00062 0.00082 0.00122 0.00170 0.00187 0.00275 0.00322 0.00389 0.00431 0.00473 0.00528 0.00566 0.00681 0.00708 0.00816 0.00864 0.00967 0.01013 0.01045 0.01079 0.01183 0.01227 0.01244 0.01358 0.01422 0.01429 0.01468 0.01558 0.01643 0.01694 0.01713 0.01837 0.01941 0.02056 0.03911 0.04268 0.05102 0.05248 0.05432 0.06198 0.06296 0.39251 0.40863 0.41589 0.43707 0.44283 0.45058 0.45973 0.46826 0.47307 0.52656 0.52681 0.52700 0.52735 0.52795 Angle between quadratic step and forces= 75.92 degrees. 1 2 3 0.01832130 0.00019990 0.00000001 0.00014475 0.00003853 0.00003853 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 1.82405 1.85640 3.33332 3.38996 1.82349 1.85127 1.85290 3.47489 3.48260 1.84769 1.85624 3.32373 3.51827 3.45266 1.85570 3.38169 1.82346 1.86387 1.82388 1.86912 3.41495 1.85409 1.82359 1.83505 1.92294 1.72822 1.83194 1.68680 1.62662 1.80761 1.70774 1.69740 2.88479 1.95484 1.83472 1.76037 1.57634 2.19129 1.75541 2.10332 1.94320 1.85955 2.10898 1.75447 1.81171 1.85847 2.11392 1.74965 1.71261 1.92961 1.83678 2.96155 3.14401 3.05972 2.94296 3.02995 3.11201 2.92765 3.03049 3.11718 3.00384 3.27765 3.12120 3.20847 2.95147 3.14810 3.35098 2.04425 0.44008 -1.94540 0.15123 -1.45294 2.44477 2.12948 -2.14814 -0.36133 -2.19900 -0.19344 1.59337 1.73080 0.01421 -0.10290 -1.81949 0.58447 -1.34749 2.26338 0.33141 1.59430 -2.78998 -0.04273 1.85618 -0.97505 0.76086 -0.00701 2.22140 -1.83108 1.80972 -2.24505 -0.01435 1.12158 -2.91183 -0.82951 -2.37698 1.60898 -0.62334 -0.35823 -2.65545 1.39541 -1.61263 2.70120 2.19605 0.22669 0.17286 -1.79650 -0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 -0.00004 0.00002 -0.00000 -0.00002 -0.00005 0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00227 0.00392 -0.00002 -0.00001 -0.00003 -0.00017 -0.00084 -0.00027 -0.00016 0.00096 0.00395 -0.00058 -0.00006 0.00077 0.00002 0.00014 0.00008 0.00001 0.00155 -0.00006 -0.00006 0.00001 0.00475 0.00278 0.00005 0.00089 -0.00029 0.00106 0.00256 -0.00119 0.00088 -0.00301 -0.00006 0.00196 -0.00128 0.00512 -0.00722 -0.00240 0.00651 -0.00060 -0.01367 -0.00927 0.03508 -0.00105 -0.00881 -0.00429 -0.00055 0.00113 0.00026 0.00229 -0.00159 -0.00160 0.00225 0.00425 0.00388 0.00143 -0.00406 -0.00440 -0.00211 0.00073 0.00235 0.00164 0.00038 -0.00200 0.00007 0.02393 0.02703 0.02432 0.02096 0.02406 0.02136 -0.01793 -0.03134 -0.03219 -0.01160 -0.02501 -0.02586 0.01025 0.00761 0.01013 0.00749 -0.00966 -0.00956 -0.00904 -0.00894 -0.00425 -0.00413 -0.00382 -0.00370 0.00402 0.00365 0.02278 0.00095 -0.01165 0.02406 0.00224 -0.01037 -0.01626 -0.01772 -0.02206 0.01230 0.00814 0.00463 0.01090 0.00675 0.00324 0.01211 0.01020 -0.00047 -0.00238 0.00747 0.00556 0.00000 -0.00008 -0.00226 0.00394 -0.00002 0.00001 -0.00002 -0.00016 -0.00082 -0.00031 -0.00015 0.00093 0.00391 -0.00057 -0.00006 0.00077 0.00002 0.00015 0.00008 -0.00001 0.00153 -0.00007 -0.00006 0.00001 0.00475 0.00271 0.00001 0.00091 -0.00030 0.00107 0.00250 -0.00123 0.00081 -0.00301 -0.00004 0.00194 -0.00127 0.00513 -0.00725 -0.00240 0.00650 -0.00057 -0.01372 -0.00930 0.03503 -0.00118 -0.00882 -0.00424 -0.00058 0.00116 0.00027 0.00220 -0.00166 -0.00167 0.00222 0.00422 0.00382 0.00139 -0.00409 -0.00443 -0.00209 0.00068 0.00234 0.00166 0.00027 -0.00202 0.00014 0.02388 0.02708 0.02432 0.02091 0.02410 0.02134 -0.01797 -0.03125 -0.03224 -0.01169 -0.02498 -0.02597 0.01021 0.00764 0.01012 0.00755 -0.00968 -0.00956 -0.00904 -0.00893 -0.00426 -0.00414 -0.00383 -0.00370 0.00404 0.00362 0.02273 0.00094 -0.01164 0.02401 0.00222 -0.01036 -0.01626 -0.01771 -0.02206 0.01231 0.00814 0.00460 0.01091 0.00673 0.00319 0.01218 0.01026 -0.00048 -0.00241 0.00747 0.00555 1.82406 1.85632 3.33106 3.39389 1.82347 1.85128 1.85288 3.47473 3.48178 1.84739 1.85610 3.32466 3.52219 3.45209 1.85564 3.38246 1.82348 1.86402 1.82396 1.86911 3.41647 1.85402 1.82352 1.83506 1.92769 1.73093 1.83196 1.68771 1.62632 1.80868 1.71024 1.69617 2.88560 1.95182 1.83467 1.76232 1.57507 2.19642 1.74817 2.10091 1.94971 1.85898 2.09526 1.74516 1.84674 1.85729 2.10510 1.74541 1.71203 1.93077 1.83705 2.96375 3.14235 3.05805 2.94517 3.03416 3.11584 2.92904 3.02640 3.11275 3.00175 3.27833 3.12355 3.21012 2.95174 3.14608 3.35111 2.06813 0.46716 -1.92108 0.17214 -1.42884 2.46611 2.11151 -2.17939 -0.39358 -2.21069 -0.21841 1.56740 1.74101 0.02185 -0.09278 -1.81193 0.57480 -1.35706 2.25434 0.32248 1.59004 -2.79412 -0.04655 1.85247 -0.97101 0.76449 0.01572 2.22234 -1.84273 1.83374 -2.24283 -0.02471 1.10532 -2.92954 -0.85157 -2.36467 1.61712 -0.61874 -0.34732 -2.64872 1.39860 -1.60045 2.71145 2.19557 0.22429 0.18033 -1.79095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.100086 0.018271 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.901238e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.4038817524 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0178002521 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965247 0.000000 0.982367 1.546634 0.000000 4.459783 4.179437 4.649575 0.000000 5.051043 5.098386 4.568059 3.315672 0.000000 4.666147 4.622509 4.102301 3.513504 0.979647 0.000000 3.960366 4.533303 3.417230 4.502014 2.808376 3.042795 0.000000 3.429405 4.024093 3.110271 3.965859 3.105606 3.367262 0.977757 0.000000 4.727773 4.716179 4.427629 2.364405 0.980513 1.554712 2.986325 2.965269 0.000000 4.280644 4.670396 3.730837 3.990612 1.838830 2.181284 0.982281 1.539978 2.131645 0.000000 4.498018 4.417677 4.586571 0.964949 2.799999 3.217133 3.791648 3.272445 1.827069 3.282009 0.000000 3.741773 3.803250 3.898774 1.545904 3.095140 3.429563 3.288721 2.589503 2.231298 3.018555 0.981992 0.000000 2.740332 3.211857 2.997485 3.202442 4.053885 4.241226 2.818447 1.861791 3.477638 3.111655 2.766267 1.789512 0.000000 3.231105 3.753172 3.650123 3.797421 4.937511 5.185987 3.522028 2.546856 4.325575 3.924953 3.383358 2.426279 0.964935 0.000000 1.763918 2.284206 2.149365 3.477125 4.331394 4.294291 3.099669 2.261256 3.825919 3.428325 3.260746 2.336584 0.986319 1.563955 0.000000 2.765802 3.191387 1.793889 5.252870 3.907975 3.363610 2.733455 2.985269 4.163525 2.976299 4.998557 4.483653 3.849694 4.637581 3.339586 0.000000 3.391547 3.890062 2.434028 6.212251 4.670836 4.132933 3.252352 3.622918 5.025595 3.619527 5.927806 5.389254 4.609538 5.317746 4.093178 0.965155 0.000000 3.047982 3.589101 2.201016 4.948108 3.384773 3.067355 1.758843 2.125809 3.652104 2.120067 4.527238 3.991228 3.343351 4.131538 3.068216 0.989096 1.565739 0.000000 4.282230 4.077904 3.592135 4.485250 2.817179 1.842910 3.958482 4.274424 3.212038 3.412580 4.481509 4.519397 4.963942 5.920409 4.637303 2.772893 3.422070 3.055697 0.000000 3.645667 3.612707 2.833830 4.713483 3.071458 2.206827 3.417233 3.748279 3.450485 3.093185 4.616310 4.446239 4.530239 5.460027 4.122445 1.807111 2.449483 2.209053 0.981141 0.000000 5.117186 4.941507 4.353133 5.350639 3.295933 2.361477 4.501493 4.967257 3.875494 3.942401 5.314032 5.402464 5.840904 6.797940 5.531999 3.260502 3.699062 3.572081 0.965000 1.546486 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2123,2.5079,-1.0027;-.1082,2.2224,-1.9188;.5661,2.1404,-.5293;-2.0849,-1.4584,-1.8098;.2984,-2.3401,.32;1.0091,-1.9256,-.2118;-.0601,-.0993,1.9746;-.8425,.2829,1.5297;-.5308,-2.1334,-.1607;.08,-.9499,1.5037;-2.1228,-1.5614,-.8511;-2.1603,-.6465,-.4964;-2.0616,.956,.294;-2.8642,1.447,.508;-1.4827,1.5718,-.2144;1.7702,1.2766,.4817;2.4211,1.7644,1.0011;1.173,.8278,1.13;2.3111,-.951,-1.0785;2.2562,-.1343,-.5376;3.1854,-1.317,-.8972; 1.1352154 1.1133227 0.7939153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361139985959 -535.361139986 1 5.335113939817e+02 -2.038615735385e+03 5.833485118560e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068063. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 2.97D+01 1.15D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D+00 1.66D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.15D-02 1.13D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.66D-05 5.54D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 4.77D-08 2.08D-05. 33 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 4.77D-11 7.30D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 3.53D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 351 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.767 -0.009 75.744 -0.668 0.532 73.543 72.322 -0.577 69.814 -0.344 0.833 68.841 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1862.700S Mon Apr 24 17:32:20 2023 -19.13124 -19.13004 -19.12601 -19.12343 -19.12265 -19.11449 -19.10984 -1.02904 -1.02048 -1.01448 -1.00783 -1.00594 -1.00126 -0.98840 -0.54647 -0.54108 -0.53292 -0.53096 -0.52695 -0.52040 -0.51995 -0.43617 -0.41668 -0.41457 -0.40414 -0.39102 -0.38876 -0.37329 -0.33040 -0.32914 -0.32594 -0.32239 -0.32089 -0.31856 -0.31080 0.00645 0.04383 0.05206 0.06453 0.07806 0.08933 0.11174 0.11333 0.11515 0.12315 0.14469 0.15057 0.15576 0.15853 0.16451 0.16804 0.17566 0.18784 0.19769 0.20582 0.21424 0.21980 0.22678 0.23951 0.24341 0.24574 0.25097 0.26328 0.26967 0.27514 0.27671 0.27862 0.28617 0.29356 0.29656 0.33869 0.36393 0.38336 0.41583 0.44850 0.46409 0.48816 0.49797 0.51247 0.52544 0.53938 0.55335 0.56389 0.58090 0.59124 0.60037 0.61397 0.62250 0.62546 0.64770 0.67312 0.93319 0.94591 0.95992 0.96698 0.98017 0.98414 0.99351 0.99904 1.00855 1.03568 1.03798 1.04922 1.05814 1.06317 1.06932 1.08024 1.09681 1.10291 1.11703 1.12600 1.14056 1.20755 1.23654 1.25235 1.25905 1.28047 1.28954 1.29077 1.30801 1.33625 1.34314 1.36705 1.37148 1.38992 1.41272 1.41564 1.43104 1.43912 1.46335 1.49147 1.50450 1.54818 1.56209 1.58277 1.59162 1.62087 1.62809 1.64432 1.67498 1.70842 1.73006 1.75889 1.76830 1.79614 1.80665 1.82050 2.01555 2.02972 2.03360 2.04341 2.05317 2.22082 2.25516 2.28199 2.29365 2.33850 2.35084 2.36889 2.37965 2.45004 2.54280 2.56687 2.57359 2.58591 2.60123 2.67997 2.69735 2.71289 2.71478 2.75061 2.76873 2.77660 2.79768 2.81852 3.07021 3.07592 3.08747 3.09247 3.10273 3.11077 3.11499 3.13260 3.14004 3.14736 3.16250 3.18907 3.19531 3.20633 3.28221 3.30379 3.31015 3.32218 3.33073 3.35179 3.38421 3.68171 3.68629 3.70684 3.71347 3.72319 3.73834 3.78173 3.89738 3.90024 3.90247 3.91678 3.92785 3.94093 3.94922 4.99646 5.00063 5.01374 5.01577 5.03462 5.04727 5.06387 5.33856 5.37742 5.38826 5.41418 5.44787 5.46449 5.48738 5.63930 5.64759 5.65354 5.66896 5.68567 5.72834 5.74169 49.87469 49.88975 49.89759 49.91523 49.91845 49.92537 49.96579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.713345 0.310863 0.405584 0.313187 -0.822010 0.413819 -0.763971 0.379092 0.411335 0.387768 -0.728793 0.415327 -0.777993 0.347979 0.431485 -0.747954 0.339615 0.407934 -0.740698 0.410075 0.320703 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O 0.003102 0.003143 0.002888 -0.000278 0.001471 -0.000406 -0.009920 0.00000 6.40777464e-01 2.16098682e+00 -1.22957419e+00 7.77665306e+01 -8.79920556e-03 7.57435800e+01 -6.68039555e-01 5.31638211e-01 7.35429154e+01 -15.5321 -6.4044 -0.0008 0.0005 0.0006 11.1828 14.4002 34.2599 57.1025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.3527 34.1976 57.0554 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF22 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.4038817524 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0178002521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965247 0.000000 0.982367 1.546634 0.000000 4.459783 4.179437 4.649575 0.000000 5.051043 5.098386 4.568059 3.315672 0.000000 4.666147 4.622509 4.102301 3.513504 0.979647 0.000000 3.960366 4.533303 3.417230 4.502014 2.808376 3.042795 0.000000 3.429405 4.024093 3.110271 3.965859 3.105606 3.367262 0.977757 0.000000 4.727773 4.716179 4.427629 2.364405 0.980513 1.554712 2.986325 2.965269 0.000000 4.280644 4.670396 3.730837 3.990612 1.838830 2.181284 0.982281 1.539978 2.131645 0.000000 4.498018 4.417677 4.586571 0.964949 2.799999 3.217133 3.791648 3.272445 1.827069 3.282009 0.000000 3.741773 3.803250 3.898774 1.545904 3.095140 3.429563 3.288721 2.589503 2.231298 3.018555 0.981992 0.000000 2.740332 3.211857 2.997485 3.202442 4.053885 4.241226 2.818447 1.861791 3.477638 3.111655 2.766267 1.789512 0.000000 3.231105 3.753172 3.650123 3.797421 4.937511 5.185987 3.522028 2.546856 4.325575 3.924953 3.383358 2.426279 0.964935 0.000000 1.763918 2.284206 2.149365 3.477125 4.331394 4.294291 3.099669 2.261256 3.825919 3.428325 3.260746 2.336584 0.986319 1.563955 0.000000 2.765802 3.191387 1.793889 5.252870 3.907975 3.363610 2.733455 2.985269 4.163525 2.976299 4.998557 4.483653 3.849694 4.637581 3.339586 0.000000 3.391547 3.890062 2.434028 6.212251 4.670836 4.132933 3.252352 3.622918 5.025595 3.619527 5.927806 5.389254 4.609538 5.317746 4.093178 0.965155 0.000000 3.047982 3.589101 2.201016 4.948108 3.384773 3.067355 1.758843 2.125809 3.652104 2.120067 4.527238 3.991228 3.343351 4.131538 3.068216 0.989096 1.565739 0.000000 4.282230 4.077904 3.592135 4.485250 2.817179 1.842910 3.958482 4.274424 3.212038 3.412580 4.481509 4.519397 4.963942 5.920409 4.637303 2.772893 3.422070 3.055697 0.000000 3.645667 3.612707 2.833830 4.713483 3.071458 2.206827 3.417233 3.748279 3.450485 3.093185 4.616310 4.446239 4.530239 5.460027 4.122445 1.807111 2.449483 2.209053 0.981141 0.000000 5.117186 4.941507 4.353133 5.350639 3.295933 2.361477 4.501493 4.967257 3.875494 3.942401 5.314032 5.402464 5.840904 6.797940 5.531999 3.260502 3.699062 3.572081 0.965000 1.546486 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2123,2.5079,-1.0027;-.1082,2.2224,-1.9188;.5661,2.1404,-.5293;-2.0849,-1.4584,-1.8098;.2984,-2.3401,.32;1.0091,-1.9256,-.2118;-.0601,-.0993,1.9746;-.8425,.2829,1.5297;-.5308,-2.1334,-.1607;.08,-.9499,1.5037;-2.1228,-1.5614,-.8511;-2.1603,-.6465,-.4964;-2.0616,.956,.294;-2.8642,1.447,.508;-1.4827,1.5718,-.2144;1.7702,1.2766,.4817;2.4211,1.7644,1.0011;1.173,.8278,1.13;2.3111,-.951,-1.0785;2.2562,-.1343,-.5376;3.1854,-1.317,-.8972; 1.1352154 1.1133227 0.7939153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361139985949 -535.361139986 1 5.335114190214e+02 -2.038615743737e+03 5.833484951680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT44S Mon Apr 24 17:32:26 2023 -19.13124 -19.13004 -19.12601 -19.12343 -19.12265 -19.11449 -19.10984 -1.02904 -1.02048 -1.01448 -1.00783 -1.00594 -1.00126 -0.98840 -0.54647 -0.54108 -0.53292 -0.53096 -0.52695 -0.52040 -0.51995 -0.43617 -0.41668 -0.41457 -0.40414 -0.39102 -0.38876 -0.37329 -0.33040 -0.32914 -0.32594 -0.32239 -0.32089 -0.31856 -0.31080 0.00645 0.04383 0.05206 0.06453 0.07806 0.08933 0.11174 0.11333 0.11515 0.12315 0.14469 0.15057 0.15576 0.15853 0.16451 0.16804 0.17566 0.18784 0.19769 0.20582 0.21424 0.21980 0.22678 0.23951 0.24341 0.24574 0.25097 0.26328 0.26967 0.27514 0.27671 0.27862 0.28617 0.29356 0.29656 0.33869 0.36393 0.38336 0.41583 0.44850 0.46409 0.48816 0.49797 0.51247 0.52544 0.53938 0.55335 0.56389 0.58090 0.59124 0.60037 0.61397 0.62250 0.62546 0.64770 0.67312 0.93319 0.94591 0.95992 0.96698 0.98017 0.98414 0.99351 0.99904 1.00855 1.03568 1.03798 1.04922 1.05814 1.06317 1.06932 1.08024 1.09681 1.10291 1.11703 1.12600 1.14056 1.20755 1.23654 1.25235 1.25905 1.28047 1.28954 1.29077 1.30801 1.33625 1.34314 1.36705 1.37148 1.38992 1.41272 1.41564 1.43104 1.43912 1.46335 1.49147 1.50450 1.54818 1.56209 1.58277 1.59162 1.62087 1.62809 1.64432 1.67498 1.70842 1.73006 1.75889 1.76830 1.79614 1.80665 1.82050 2.01555 2.02972 2.03360 2.04341 2.05317 2.22082 2.25516 2.28199 2.29365 2.33850 2.35084 2.36889 2.37965 2.45004 2.54280 2.56687 2.57359 2.58591 2.60123 2.67996 2.69735 2.71289 2.71478 2.75061 2.76873 2.77660 2.79768 2.81852 3.07021 3.07592 3.08747 3.09247 3.10273 3.11077 3.11499 3.13260 3.14004 3.14736 3.16250 3.18907 3.19531 3.20633 3.28221 3.30379 3.31015 3.32218 3.33073 3.35179 3.38421 3.68171 3.68629 3.70684 3.71347 3.72319 3.73834 3.78173 3.89738 3.90024 3.90247 3.91678 3.92785 3.94093 3.94922 4.99646 5.00063 5.01374 5.01577 5.03462 5.04727 5.06387 5.33856 5.37742 5.38826 5.41418 5.44787 5.46449 5.48738 5.63930 5.64759 5.65354 5.66896 5.68567 5.72834 5.74169 49.87469 49.88975 49.89759 49.91523 49.91845 49.92537 49.96579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.713346 0.310864 0.405584 0.313187 -0.822010 0.413818 -0.763973 0.379093 0.411335 0.387768 -0.728793 0.415327 -0.777993 0.347979 0.431485 -0.747953 0.339615 0.407933 -0.740699 0.410076 0.320703 -0.00000 1.6287 5.4927 -3.1253 6.5261 -29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428 17.0473 -14.6145 -2.4328 -4.1892 5.6343 5.1428 36.7655 23.9126 -38.3421 13.5074 25.8711 10.4087 -11.7098 11.3582 -0.4823 1.5604 -550.7759 -970.6965 -374.7745 -105.4001 -3.5707 -1.9084 52.4001 44.7227 -2.9122 -209.7902 -167.7648 -163.2601 34.3585 0.8560 21.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36114 RMSD=7.455e-09 Dipole=-0.8921923,1.3494106,-1.9938399 Quadrupole=8.7629574,-2.2064394,-6.5565181,-0.9989873,-9.4659397,5.4705308 PG=C01 [X(H14O7)] 0 -0.4097080803 0.7643403123 -2.547864813 0 -0.0255009542 1.639979213 -2.416169545 0 -1.1010834127 0.680654745 -1.8550147863 0 3.0115863611 0.7478891746 0.312927691 0 0.532548638 -0.1256889839 2.3340445966 0 -0.0120394967 0.6542836111 2.1000027582 0 -0.6909099905 -1.8096883959 0.4487665498 0 -0.0131440388 -1.7536978876 -0.2537339289 0 1.3317828541 -0.05472332 1.7704891882 0 -0.2916337317 -1.3103881273 1.1945240574 0 2.7066809202 -0.1308918674 0.5696419763 0 2.2424171084 -0.4821193731 -0.2211851526 0 1.22588537 -1.1786732648 -1.5188100011 0 1.6194397189 -1.727107346 -2.2083275478 0 0.7035175821 -0.4802532646 -1.9794260508 0 -2.1651201393 0.3049622672 -0.4604835918 0 -3.1014000033 0.1103064723 -0.5909219512 0 -1.747579015 -0.5303444829 -0.134550527 0 -1.1358235277 1.9826582409 1.4926732912 0 -1.6204520191 1.457637746 0.8202692097 0 -1.792993948 2.2037022532 2.1638601489 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF22 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 386.4038817524 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0178002521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965247 0.000000 0.982367 1.546634 0.000000 4.459783 4.179437 4.649575 0.000000 5.051043 5.098386 4.568059 3.315672 0.000000 4.666147 4.622509 4.102301 3.513504 0.979647 0.000000 3.960366 4.533303 3.417230 4.502014 2.808376 3.042795 0.000000 3.429405 4.024093 3.110271 3.965859 3.105606 3.367262 0.977757 0.000000 4.727773 4.716179 4.427629 2.364405 0.980513 1.554712 2.986325 2.965269 0.000000 4.280644 4.670396 3.730837 3.990612 1.838830 2.181284 0.982281 1.539978 2.131645 0.000000 4.498018 4.417677 4.586571 0.964949 2.799999 3.217133 3.791648 3.272445 1.827069 3.282009 0.000000 3.741773 3.803250 3.898774 1.545904 3.095140 3.429563 3.288721 2.589503 2.231298 3.018555 0.981992 0.000000 2.740332 3.211857 2.997485 3.202442 4.053885 4.241226 2.818447 1.861791 3.477638 3.111655 2.766267 1.789512 0.000000 3.231105 3.753172 3.650123 3.797421 4.937511 5.185987 3.522028 2.546856 4.325575 3.924953 3.383358 2.426279 0.964935 0.000000 1.763918 2.284206 2.149365 3.477125 4.331394 4.294291 3.099669 2.261256 3.825919 3.428325 3.260746 2.336584 0.986319 1.563955 0.000000 2.765802 3.191387 1.793889 5.252870 3.907975 3.363610 2.733455 2.985269 4.163525 2.976299 4.998557 4.483653 3.849694 4.637581 3.339586 0.000000 3.391547 3.890062 2.434028 6.212251 4.670836 4.132933 3.252352 3.622918 5.025595 3.619527 5.927806 5.389254 4.609538 5.317746 4.093178 0.965155 0.000000 3.047982 3.589101 2.201016 4.948108 3.384773 3.067355 1.758843 2.125809 3.652104 2.120067 4.527238 3.991228 3.343351 4.131538 3.068216 0.989096 1.565739 0.000000 4.282230 4.077904 3.592135 4.485250 2.817179 1.842910 3.958482 4.274424 3.212038 3.412580 4.481509 4.519397 4.963942 5.920409 4.637303 2.772893 3.422070 3.055697 0.000000 3.645667 3.612707 2.833830 4.713483 3.071458 2.206827 3.417233 3.748279 3.450485 3.093185 4.616310 4.446239 4.530239 5.460027 4.122445 1.807111 2.449483 2.209053 0.981141 0.000000 5.117186 4.941507 4.353133 5.350639 3.295933 2.361477 4.501493 4.967257 3.875494 3.942401 5.314032 5.402464 5.840904 6.797940 5.531999 3.260502 3.699062 3.572081 0.965000 1.546486 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2123,2.5079,-1.0027;-.1082,2.2224,-1.9188;.5661,2.1404,-.5293;-2.0849,-1.4584,-1.8098;.2984,-2.3401,.32;1.0091,-1.9256,-.2118;-.0601,-.0993,1.9746;-.8425,.2829,1.5297;-.5308,-2.1334,-.1607;.08,-.9499,1.5037;-2.1228,-1.5614,-.8511;-2.1603,-.6465,-.4964;-2.0616,.956,.294;-2.8642,1.447,.508;-1.4827,1.5718,-.2144;1.7702,1.2766,.4817;2.4211,1.7644,1.0011;1.173,.8278,1.13;2.3111,-.951,-1.0785;2.2562,-.1343,-.5376;3.1854,-1.317,-.8972; 1.1352154 1.1133227 0.7939153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.27D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.361139985949 -535.361139986 1 5.335114190214e+02 -2.038615743737e+03 5.833484951680e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.7806 159.35 0.0425 0.000 35 36 0.69250 35 38 0.10896 -535.075206551 2 Singlet-A 7.9500 155.96 0.0249 0.000 34 36 0.68563 3 Singlet-A 7.9751 155.46 0.0653 0.000 33 36 0.66657 33 37 0.12835 4 Singlet-A 8.0303 154.40 0.0667 0.000 32 36 0.66234 32 37 -0.13309 5 Singlet-A 8.0724 153.59 0.0711 0.000 29 36 -0.10007 31 36 0.67205 31 38 -0.14488 6 Singlet-A 8.1716 151.73 0.1052 0.000 29 36 -0.12466 30 36 0.66185 30 37 0.12747 7 Singlet-A 8.2073 151.07 0.1228 0.000 29 36 0.66187 29 37 -0.12506 30 36 0.12826 8 Singlet-A 8.8720 139.75 0.0019 0.000 32 37 -0.10099 35 37 0.67924 9 Singlet-A 8.9935 137.86 0.0142 0.000 32 36 0.16209 32 37 0.37251 32 38 -0.16029 32 40 0.10949 33 37 -0.33799 35 37 0.11215 35 38 0.35630 10 Singlet-A 9.0414 137.13 0.0329 0.000 32 37 -0.38671 33 38 -0.14044 34 37 0.19898 35 38 0.45923 11 Singlet-A 9.0700 136.70 0.0283 0.000 32 37 0.21399 33 36 -0.16478 33 37 0.43975 33 38 0.25585 34 37 0.18254 35 38 0.28633 12 Singlet-A 9.0858 136.46 0.0121 0.000 33 37 -0.15977 34 37 0.62422 35 38 -0.19399 13 Singlet-A 9.2433 134.13 0.0248 0.000 28 36 0.11500 29 36 -0.12821 29 37 -0.30507 30 37 0.44239 30 40 -0.12699 31 37 -0.18703 32 37 -0.11286 32 38 -0.12607 33 38 0.15839 14 Singlet-A 9.2591 133.91 0.0283 0.000 29 36 0.10347 29 37 0.44021 30 36 -0.12688 30 37 0.35205 32 38 0.21199 15 Singlet-A 9.2847 133.54 0.0273 0.000 28 36 0.28498 31 37 0.52890 34 38 -0.26131 16 Singlet-A 9.3189 133.05 0.0219 0.000 28 36 -0.13003 30 37 0.15113 31 37 0.32618 31 38 -0.25079 31 39 0.14316 34 38 0.48313 17 Singlet-A 9.3349 132.82 0.0212 0.000 28 36 -0.20216 31 37 0.13846 31 38 -0.21698 31 39 0.11624 32 38 0.10147 33 37 -0.17401 33 38 0.36110 34 38 -0.31643 35 39 -0.23666 18 Singlet-A 9.3480 132.63 0.0047 0.000 28 36 0.11350 30 37 -0.12578 31 36 0.10804 31 37 0.11401 31 38 0.34290 31 39 -0.20098 32 37 -0.10879 33 37 -0.21387 33 38 0.37003 34 38 0.22959 19 Singlet-A 9.3851 132.11 0.0398 0.000 29 37 0.21607 31 38 -0.15937 32 37 -0.13421 32 38 -0.22666 33 38 0.19814 34 38 -0.10657 34 39 0.20028 35 39 0.46255 35 41 -0.10251 20 Singlet-A 9.4085 131.78 0.0054 0.000 28 36 0.19710 29 37 -0.19173 31 38 -0.20726 32 37 0.13286 32 38 0.47952 33 37 -0.12095 34 39 0.10821 35 39 0.21383 PT1648.300S Mon Apr 24 17:35:53 2023 -19.13124 -19.13004 -19.12601 -19.12343 -19.12265 -19.11449 -19.10984 -1.02904 -1.02048 -1.01448 -1.00783 -1.00594 -1.00126 -0.98840 -0.54647 -0.54108 -0.53292 -0.53096 -0.52695 -0.52040 -0.51995 -0.43617 -0.41668 -0.41457 -0.40414 -0.39102 -0.38876 -0.37329 -0.33040 -0.32914 -0.32594 -0.32239 -0.32089 -0.31856 -0.31080 0.00645 0.04383 0.05206 0.06453 0.07806 0.08933 0.11174 0.11333 0.11515 0.12315 0.14469 0.15057 0.15576 0.15853 0.16451 0.16804 0.17566 0.18784 0.19769 0.20582 0.21424 0.21980 0.22678 0.23951 0.24341 0.24574 0.25097 0.26328 0.26967 0.27514 0.27671 0.27862 0.28617 0.29356 0.29656 0.33869 0.36393 0.38336 0.41583 0.44850 0.46409 0.48816 0.49797 0.51247 0.52544 0.53938 0.55335 0.56389 0.58090 0.59124 0.60037 0.61397 0.62250 0.62546 0.64770 0.67312 0.93319 0.94591 0.95992 0.96698 0.98017 0.98414 0.99351 0.99904 1.00855 1.03568 1.03798 1.04922 1.05814 1.06317 1.06932 1.08024 1.09681 1.10291 1.11703 1.12600 1.14056 1.20755 1.23654 1.25235 1.25905 1.28047 1.28954 1.29077 1.30801 1.33625 1.34314 1.36705 1.37148 1.38992 1.41272 1.41564 1.43104 1.43912 1.46335 1.49147 1.50450 1.54818 1.56209 1.58277 1.59162 1.62087 1.62809 1.64432 1.67498 1.70842 1.73006 1.75889 1.76830 1.79614 1.80665 1.82050 2.01555 2.02972 2.03360 2.04341 2.05317 2.22082 2.25516 2.28199 2.29365 2.33850 2.35084 2.36889 2.37965 2.45004 2.54280 2.56687 2.57359 2.58591 2.60123 2.67996 2.69735 2.71289 2.71478 2.75061 2.76873 2.77660 2.79768 2.81852 3.07021 3.07592 3.08747 3.09247 3.10273 3.11077 3.11499 3.13260 3.14004 3.14736 3.16250 3.18907 3.19531 3.20633 3.28221 3.30379 3.31015 3.32218 3.33073 3.35179 3.38421 3.68171 3.68629 3.70684 3.71347 3.72319 3.73834 3.78173 3.89738 3.90024 3.90247 3.91678 3.92785 3.94093 3.94922 4.99646 5.00063 5.01374 5.01577 5.03462 5.04727 5.06387 5.33856 5.37742 5.38826 5.41418 5.44787 5.46449 5.48738 5.63930 5.64759 5.65354 5.66896 5.68567 5.72834 5.74169 49.87469 49.88975 49.89759 49.91523 49.91845 49.92537 49.96579 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.713346 0.310864 0.405584 0.313187 -0.822010 0.413818 -0.763973 0.379093 0.411335 0.387768 -0.728793 0.415327 -0.777993 0.347979 0.431485 -0.747953 0.339615 0.407933 -0.740699 0.410076 0.320703 -0.00000 1.6287 5.4927 -3.1253 6.5261 -29.9939 -61.6558 -49.4741 -4.1892 5.6343 5.1428 17.0473 -14.6145 -2.4328 -4.1892 5.6343 5.1428 36.7655 23.9126 -38.3421 13.5074 25.8711 10.4087 -11.7098 11.3582 -0.4823 1.5604 -550.7759 -970.6965 -374.7745 -105.4001 -3.5707 -1.9084 52.4001 44.7227 -2.9122 -209.7902 -167.7648 -163.2601 34.3585 0.8560 21.7167 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.36114 RMSD=7.455e-09 PG=C01 [X(H14O7)] 0 -0.4097080803 0.7643403123 -2.547864813 0 -0.0255009542 1.639979213 -2.416169545 0 -1.1010834127 0.680654745 -1.8550147863 0 3.0115863611 0.7478891746 0.312927691 0 0.532548638 -0.1256889839 2.3340445966 0 -0.0120394967 0.6542836111 2.1000027582 0 -0.6909099905 -1.8096883959 0.4487665498 0 -0.0131440388 -1.7536978876 -0.2537339289 0 1.3317828541 -0.05472332 1.7704891882 0 -0.2916337317 -1.3103881273 1.1945240574 0 2.7066809202 -0.1308918674 0.5696419763 0 2.2424171084 -0.4821193731 -0.2211851526 0 1.22588537 -1.1786732648 -1.5188100011 0 1.6194397189 -1.727107346 -2.2083275478 0 0.7035175821 -0.4802532646 -1.9794260508 0 -2.1651201393 0.3049622672 -0.4604835918 0 -3.1014000033 0.1103064723 -0.5909219512 0 -1.747579015 -0.5303444829 -0.134550527 0 -1.1358235277 1.9826582409 1.4926732912 0 -1.6204520191 1.457637746 0.8202692097 0 -1.792993948 2.2037022532 2.1638601489 Gaussian 16 24-Apr-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 57 C1[X(H14O7)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj 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 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.4097,.7643,-2.5479;-.0255,1.64,-2.4162;-1.1011,.6807,-1.855;3.0116,.7479,.3129;.5325,-.1257,2.334;-.012,.6543,2.1;-.6909,-1.8097,.4488;-.0131,-1.7537,-.2537;1.3318,-.0547,1.7705;-.2916,-1.3104,1.1945;2.7067,-.1309,.5696;2.2424,-.4821,-.2212;1.2259,-1.1787,-1.5188;1.6194,-1.7271,-2.2083;.7035,-.4803,-1.9794;-2.1651,.305,-.4605;-3.1014,.1103,-.5909;-1.7476,-.5303,-.1346;-1.1358,1.9827,1.4927;-1.6205,1.4576,.8203;-1.793,2.2037,2.1639; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CO #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 7H2O-solo/ CONF22 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 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 5.6000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 441 A 399 A 399 560 441 35 35 386.4038817524 21 21 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0178002521 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965247 0.000000 0.982367 1.546634 0.000000 4.459783 4.179437 4.649575 0.000000 5.051043 5.098386 4.568059 3.315672 0.000000 4.666147 4.622509 4.102301 3.513504 0.979647 0.000000 3.960366 4.533303 3.417230 4.502014 2.808376 3.042795 0.000000 3.429405 4.024093 3.110271 3.965859 3.105606 3.367262 0.977757 0.000000 4.727773 4.716179 4.427629 2.364405 0.980513 1.554712 2.986325 2.965269 0.000000 4.280644 4.670396 3.730837 3.990612 1.838830 2.181284 0.982281 1.539978 2.131645 0.000000 4.498018 4.417677 4.586571 0.964949 2.799999 3.217133 3.791648 3.272445 1.827069 3.282009 0.000000 3.741773 3.803250 3.898774 1.545904 3.095140 3.429563 3.288721 2.589503 2.231298 3.018555 0.981992 0.000000 2.740332 3.211857 2.997485 3.202442 4.053885 4.241226 2.818447 1.861791 3.477638 3.111655 2.766267 1.789512 0.000000 3.231105 3.753172 3.650123 3.797421 4.937511 5.185987 3.522028 2.546856 4.325575 3.924953 3.383358 2.426279 0.964935 0.000000 1.763918 2.284206 2.149365 3.477125 4.331394 4.294291 3.099669 2.261256 3.825919 3.428325 3.260746 2.336584 0.986319 1.563955 0.000000 2.765802 3.191387 1.793889 5.252870 3.907975 3.363610 2.733455 2.985269 4.163525 2.976299 4.998557 4.483653 3.849694 4.637581 3.339586 0.000000 3.391547 3.890062 2.434028 6.212251 4.670836 4.132933 3.252352 3.622918 5.025595 3.619527 5.927806 5.389254 4.609538 5.317746 4.093178 0.965155 0.000000 3.047982 3.589101 2.201016 4.948108 3.384773 3.067355 1.758843 2.125809 3.652104 2.120067 4.527238 3.991228 3.343351 4.131538 3.068216 0.989096 1.565739 0.000000 4.282230 4.077904 3.592135 4.485250 2.817179 1.842910 3.958482 4.274424 3.212038 3.412580 4.481509 4.519397 4.963942 5.920409 4.637303 2.772893 3.422070 3.055697 0.000000 3.645667 3.612707 2.833830 4.713483 3.071458 2.206827 3.417233 3.748279 3.450485 3.093185 4.616310 4.446239 4.530239 5.460027 4.122445 1.807111 2.449483 2.209053 0.981141 0.000000 5.117186 4.941507 4.353133 5.350639 3.295933 2.361477 4.501493 4.967257 3.875494 3.942401 5.314032 5.402464 5.840904 6.797940 5.531999 3.260502 3.699062 3.572081 0.965000 1.546486 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-.2123,2.5079,-1.0027;-.1082,2.2224,-1.9188;.5661,2.1404,-.5293;-2.0849,-1.4584,-1.8098;.2984,-2.3401,.32;1.0091,-1.9256,-.2118;-.0601,-.0993,1.9746;-.8425,.2829,1.5297;-.5308,-2.1334,-.1607;.08,-.9499,1.5037;-2.1228,-1.5614,-.8511;-2.1603,-.6465,-.4964;-2.0616,.956,.294;-2.8642,1.447,.508;-1.4827,1.5718,-.2144;1.7702,1.2766,.4817;2.4211,1.7644,1.0011;1.173,.8278,1.13;2.3111,-.951,-1.0785;2.2562,-.1343,-.5376;3.1854,-1.317,-.8972; 1.1352154 1.1133227 0.7939153 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.24D-04 NBF= 399 NBsUse= 399 1.00D-06 EigRej= -1.00D+00 NBFU= 399 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 441 441 441 441 441 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 1 1 -535.366609491599 -535.380229218476 -0.013619726877 -535.380292184079 -0.000062965604 -535.380304419352 -0.000012235273 -535.380311090425 -0.000006671073 -535.380311136623 -0.000000046198 -535.380311150078 -0.000000013456 -535.380311150343 -0.000000000264 -535.380311150 8 5.334633816935e+02 -2.038759885571e+03 5.835215031654e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT496.300S Mon Apr 24 17:36:56 2023 -19.13084 -19.12973 -19.12586 -19.12322 -19.12252 -19.11430 -19.10966 -1.02806 -1.01955 -1.01339 -1.00672 -1.00490 -1.00011 -0.98719 -0.54535 -0.54001 -0.53184 -0.52987 -0.52580 -0.51920 -0.51877 -0.43618 -0.41675 -0.41475 -0.40439 -0.39116 -0.38903 -0.37354 -0.33051 -0.32937 -0.32621 -0.32266 -0.32116 -0.31874 -0.31100 0.00537 0.04199 0.05084 0.06269 0.07594 0.08754 0.11068 0.11266 0.11437 0.12166 0.14342 0.14962 0.15396 0.15717 0.16304 0.16621 0.17441 0.18552 0.19582 0.20347 0.21101 0.21664 0.22371 0.23525 0.23804 0.24134 0.24907 0.25997 0.26710 0.27216 0.27460 0.27630 0.27879 0.29093 0.29405 0.32300 0.35160 0.36179 0.39697 0.42776 0.45095 0.46850 0.47771 0.48359 0.49676 0.50239 0.51015 0.52081 0.52532 0.53827 0.54431 0.55776 0.55973 0.57351 0.57994 0.59158 0.60210 0.63459 0.64896 0.66965 0.67816 0.69073 0.69662 0.70835 0.73490 0.74264 0.74580 0.75286 0.77515 0.79131 0.80607 0.81155 0.83543 0.84402 0.84866 0.85622 0.87683 0.88496 0.89471 0.89861 0.90661 0.91228 0.91996 0.93226 0.93981 0.94927 0.95387 0.96251 0.99301 0.99566 0.99837 1.01735 1.02014 1.02812 1.03585 1.05031 1.05913 1.06174 1.06848 1.08140 1.09081 1.09766 1.11198 1.11982 1.12443 1.13241 1.14795 1.16546 1.18802 1.19819 1.20666 1.21582 1.23092 1.23640 1.24871 1.27818 1.28839 1.29381 1.30532 1.33772 1.35622 1.36556 1.39089 1.39857 1.41185 1.42542 1.44394 1.45127 1.48238 1.50670 1.51770 1.53007 1.54196 1.55045 1.56801 1.57358 1.58185 1.60788 1.62418 1.63880 1.66280 1.70149 1.72113 1.75299 1.77554 1.78409 1.83226 1.84007 1.93576 1.97725 1.98787 2.07273 2.11132 2.15943 2.17014 2.19710 2.22428 2.23832 2.29045 2.31655 2.34021 2.69552 2.70868 2.73056 2.73709 2.74542 2.75247 2.75900 2.77465 2.82467 2.84219 2.86378 2.88076 2.92545 2.97176 3.06397 3.08548 3.12165 3.13826 3.15910 3.19072 3.20765 3.22992 3.23778 3.24131 3.26883 3.29116 3.29396 3.31607 3.33088 3.34078 3.37450 3.40019 3.40739 3.41259 3.42040 3.43366 3.45410 3.46228 3.47983 3.49288 3.49847 3.50629 3.51648 3.53138 3.53553 3.55307 3.56788 3.58931 3.62583 3.74416 3.80014 3.81073 3.81974 3.84811 3.88639 3.96354 4.00736 4.02171 4.03291 4.04043 4.06226 4.13293 4.15914 4.17595 4.18318 4.19387 4.19687 4.21568 4.21802 4.24978 4.30453 4.31449 4.33430 4.34703 4.37358 4.38517 4.39531 4.63368 4.63766 4.64248 4.65058 4.65806 4.73942 4.76914 4.82893 4.83643 4.84770 4.86923 4.88607 4.89327 4.90466 5.02112 5.03743 5.04158 5.05000 5.05245 5.13762 5.14131 5.14834 5.18273 5.19022 5.20586 5.22110 5.25555 5.26358 5.26660 5.27321 5.28428 5.29150 5.31483 5.33261 5.33993 5.34834 5.36235 5.36802 5.38115 5.39030 5.40026 5.40702 5.41940 5.44103 5.44728 5.46185 5.46674 5.53903 5.56885 5.58388 5.58624 5.59110 5.59699 5.60605 5.61038 5.62433 5.62975 5.66218 5.69317 5.69833 5.73787 5.74119 5.76740 5.77728 5.78418 5.83008 5.85613 5.89912 5.91034 5.92256 6.93280 6.94530 6.95944 6.96536 6.99144 6.99351 7.00175 7.00498 7.02147 7.04326 7.05876 7.09195 7.10486 7.16372 14.36020 14.36688 14.36888 14.37724 14.38408 14.38652 14.38796 14.39318 14.39434 14.39599 14.40277 14.40578 14.43525 14.43911 14.44883 14.45814 14.46683 14.47386 14.48158 14.49584 14.50529 14.66674 14.66908 14.67659 14.68046 14.68195 14.70697 14.72138 15.04946 15.05887 15.06738 15.06944 15.07099 15.08263 15.08496 49.99868 50.00701 50.00936 50.04673 50.05320 50.06208 50.08097 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.771314 0.285994 0.473670 0.288767 -0.890136 0.445351 -0.838631 0.401948 0.461348 0.421070 -0.776985 0.479671 -0.767261 0.307208 0.482300 -0.767017 0.301055 0.478019 -0.775601 0.465629 0.294913 -0.00000 1.5401 5.3402 -2.9665 6.2999 -30.0919 -60.3848 -48.8542 -4.0585 5.4150 4.9480 16.3517 -13.9412 -2.4106 -4.0585 5.4150 4.9480 35.2391 23.0405 -36.8486 12.6797 25.0141 10.4809 -11.1246 10.8713 -0.2536 1.6470 -552.5476 -953.3820 -368.1461 -102.4302 -4.4918 -2.0632 48.9224 43.8004 -2.6095 -207.0479 -167.6299 -162.3358 34.7779 1.6921 20.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3803112 RMSD=9.544e-09 Dipole=-0.8643228,1.2790088,-1.9391963 Quadrupole=8.3943994,-2.1682764,-6.226123,-0.964925,-9.0730071,5.2771191 PG=C01 [X(H14O7)] 0 -0.4097080803 0.7643403123 -2.547864813 0 -0.0255009542 1.639979213 -2.416169545 0 -1.1010834127 0.680654745 -1.8550147863 0 3.0115863611 0.7478891746 0.312927691 0 0.532548638 -0.1256889839 2.3340445966 0 -0.0120394967 0.6542836111 2.1000027582 0 -0.6909099905 -1.8096883959 0.4487665498 0 -0.0131440388 -1.7536978876 -0.2537339289 0 1.3317828541 -0.05472332 1.7704891882 0 -0.2916337317 -1.3103881273 1.1945240574 0 2.7066809202 -0.1308918674 0.5696419763 0 2.2424171084 -0.4821193731 -0.2211851526 0 1.22588537 -1.1786732648 -1.5188100011 0 1.6194397189 -1.727107346 -2.2083275478 0 0.7035175821 -0.4802532646 -1.9794260508 0 -2.1651201393 0.3049622672 -0.4604835918 0 -3.1014000033 0.1103064723 -0.5909219512 0 -1.747579015 -0.5303444829 -0.134550527 0 -1.1358235277 1.9826582409 1.4926732912 0 -1.6204520191 1.457637746 0.8202692097 0 -1.792993948 2.2037022532 2.1638601489