Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF54 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9382,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3924,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.041,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071422/Gau-39350.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071422/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF5 #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/ CONF54 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 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 16 11 11 6 9 18 7 8 10 15 12 13 14 15 19 17 18 20 20 21 0.973 0.981 1.7338 1.9066 1.789 0.962 0.9803 0.9624 1.7357 1.7783 0.9881 0.9622 1.9146 0.9844 1.7555 0.9809 0.9724 1.7824 0.9624 0.9863 1.7667 0.98 0.9619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 6 6 9 6 6 6 8 8 10 3 3 4 12 12 14 2 2 2 17 17 18 14 14 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 16 9 18 18 8 10 15 10 15 15 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 104.2025 95.2517 97.4243 163.2313 104.4239 95.3268 103.7057 99.7748 120.4193 107.9999 105.9401 93.9327 122.3453 102.672 94.6269 104.2678 96.5478 97.1511 104.2415 123.9441 98.7701 105.3787 105.9809 117.1574 101.7369 100.9092 105.8918 104.4269 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 11 13 7 5 16 1 5 1 11 13 7 5 16 3 6 8 12 14 15 18 20 3 6 8 12 14 15 18 20 11 7 7 13 19 13 16 19 11 7 7 13 19 13 16 19 15 16 12 1 1 3 8 4 15 16 12 1 1 3 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.3229 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 166.5293 174.3039 172.3318 174.7548 167.9315 170.7569 177.8978 181.2771 178.6686 170.0906 182.3953 182.2208 175.2346 184.3714 185.9086 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 1 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 3 3 4 4 12 12 15 15 2 2 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 2 2 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 16 16 6 10 15 6 10 15 4 12 4 12 17 18 20 8 10 15 8 10 15 2 17 20 2 17 20 12 14 12 14 12 14 14 15 14 15 20 21 20 21 14 21 14 21 14 21 -83.5921 15.4474 27.1922 154.0747 -80.8268 131.6963 -101.4212 23.6773 -35.061 70.0013 -130.9569 -25.8947 -161.5974 -45.5164 59.3105 -136.8043 108.9524 -41.0135 -33.5018 -147.7451 62.2889 29.6914 159.1945 -76.5768 135.0044 -95.4925 28.7362 -119.6218 -22.9008 -19.4307 77.2904 90.0512 -173.2278 -77.4441 27.3891 25.5499 130.3832 66.9065 175.4293 -31.2156 77.3073 -32.8554 -141.3676 -175.902 75.5858 68.9864 -39.5258 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 393.1722619894 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.19D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 22 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00176 0.00233 0.00281 0.00408 0.00575 0.00628 0.00728 0.00842 0.00964 0.01104 0.01412 0.01573 0.02494 0.02919 0.03627 0.04016 0.04289 0.04494 0.04693 0.04815 0.05136 0.05225 0.05337 0.05433 0.05840 0.06023 0.06341 0.06435 0.06579 0.06660 0.06782 0.07022 0.07054 0.07176 0.07624 0.07717 0.08173 0.08677 0.09987 0.10246 0.10907 0.13513 0.44257 0.47201 0.47630 0.48121 0.48596 0.49064 0.49687 0.51729 0.53302 0.54970 0.54989 0.55022 0.55078 0.65170 -2.32998514e-07 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 1.84819 1.85281 3.36183 3.50669 3.46926 1.82355 1.85679 1.82397 3.34934 3.38664 1.86618 1.82374 3.54138 1.86231 3.38148 1.85574 1.84644 3.41224 1.82391 1.86342 3.38233 1.85643 1.82360 1.83331 1.65958 1.71815 2.91856 1.83662 1.67493 1.91187 1.75890 2.11054 1.84707 1.85734 1.64214 2.14467 1.93705 1.63014 1.83460 1.70168 1.71499 1.82595 2.13876 1.75007 1.79173 1.85595 2.08475 1.78393 1.77632 1.94125 1.83520 2.96341 2.91937 3.01889 2.97591 3.04977 2.94350 2.94762 3.04333 3.08185 3.17554 2.91455 3.12482 3.21038 3.07827 3.22159 3.25145 -1.64469 0.10359 0.46043 2.70454 -1.38422 2.29748 -1.74160 0.45283 -0.76806 1.09288 -2.43805 -0.57710 -2.63474 -0.59184 1.24305 -2.49547 1.77745 -0.82045 -0.57698 -2.58725 1.09803 0.50288 2.74709 -1.30450 2.36899 -1.66999 0.56161 -2.14697 -0.43577 -0.37998 1.33123 1.54703 -3.02495 -1.26251 0.57790 0.67853 2.51894 1.27570 -3.05585 -0.45951 1.49213 -0.63423 -2.63841 -3.06715 1.21186 1.15893 -0.84525 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00009 -0.00011 -0.00089 -0.00173 0.00080 -0.00003 -0.00003 -0.00002 -0.00082 -0.00004 0.00003 -0.00003 -0.00127 -0.00008 0.00028 -0.00001 0.00003 -0.00047 -0.00002 0.00004 -0.00052 0.00000 -0.00003 0.00003 0.00011 0.00052 -0.00037 -0.00007 0.00001 -0.00031 -0.00010 -0.00007 0.00036 -0.00001 -0.00003 -0.00018 -0.00014 0.00027 -0.00020 0.00010 0.00028 0.00000 -0.00005 0.00055 -0.00091 -0.00007 0.00034 0.00033 -0.00049 -0.00051 -0.00011 -0.00082 -0.00053 0.00008 -0.00061 -0.00029 0.00006 0.00016 0.00088 0.00006 -0.00043 0.00036 0.00027 -0.00015 0.00019 0.00017 -0.00049 -0.00509 -0.00450 0.00075 0.00066 0.00039 0.00084 0.00074 0.00047 0.00050 0.00028 0.00039 0.00016 0.00418 0.00451 0.00480 0.00083 0.00093 0.00077 0.00037 0.00046 0.00030 -0.00059 -0.00028 0.00019 -0.00071 -0.00040 0.00008 -0.00060 -0.00043 -0.00070 -0.00052 -0.00081 -0.00063 0.00005 0.00006 -0.00016 -0.00015 0.00046 -0.00017 0.00017 -0.00046 -0.00076 -0.00006 -0.00006 0.00064 -0.00025 0.00045 0.00002 0.00004 0.00001 0.00010 -0.00032 0.00002 0.00003 0.00001 0.00005 -0.00014 -0.00000 0.00001 0.00028 0.00004 -0.00004 -0.00002 -0.00000 0.00026 0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00006 0.00005 -0.00001 -0.00004 0.00008 0.00014 -0.00001 0.00001 0.00004 0.00002 -0.00005 -0.00003 -0.00010 -0.00030 -0.00007 -0.00003 -0.00012 -0.00009 0.00004 0.00008 -0.00000 0.00003 -0.00018 0.00010 0.00010 -0.00007 -0.00008 0.00022 0.00013 -0.00013 0.00041 0.00014 0.00005 -0.00024 0.00009 0.00063 0.00053 0.00003 0.00015 0.00070 -0.00059 -0.00004 0.00048 -0.00028 -0.00022 -0.00017 -0.00014 -0.00021 -0.00017 -0.00014 -0.00021 0.00082 0.00057 0.00069 0.00043 0.00015 0.00026 0.00040 -0.00030 -0.00020 -0.00034 -0.00007 0.00003 -0.00010 0.00031 0.00037 0.00031 0.00030 0.00036 0.00030 0.00041 0.00035 0.00037 0.00032 0.00042 0.00036 -0.00014 -0.00024 -0.00029 -0.00038 -0.00037 -0.00031 -0.00019 -0.00013 -0.00009 0.00008 -0.00005 0.00012 -0.00002 0.00015 0.00010 -0.00007 -0.00088 -0.00163 0.00048 -0.00000 -0.00000 -0.00001 -0.00077 -0.00018 0.00003 -0.00002 -0.00098 -0.00004 0.00024 -0.00003 0.00002 -0.00021 -0.00001 0.00005 -0.00054 0.00002 -0.00001 0.00002 0.00017 0.00057 -0.00038 -0.00011 0.00010 -0.00016 -0.00012 -0.00005 0.00040 0.00000 -0.00008 -0.00021 -0.00024 -0.00003 -0.00027 0.00007 0.00016 -0.00009 -0.00002 0.00063 -0.00092 -0.00004 0.00016 0.00044 -0.00039 -0.00059 -0.00019 -0.00060 -0.00040 -0.00005 -0.00020 -0.00015 0.00011 -0.00008 0.00097 0.00069 0.00010 0.00039 0.00042 0.00055 -0.00041 0.00013 -0.00001 -0.00537 -0.00472 0.00058 0.00052 0.00018 0.00066 0.00060 0.00027 0.00133 0.00084 0.00108 0.00059 0.00433 0.00478 0.00519 0.00053 0.00073 0.00043 0.00030 0.00050 0.00020 -0.00029 0.00008 0.00050 -0.00041 -0.00004 0.00038 -0.00020 -0.00008 -0.00032 -0.00020 -0.00039 -0.00027 -0.00010 -0.00018 -0.00045 -0.00053 0.00009 -0.00048 -0.00002 -0.00058 -0.00084 0.00002 -0.00011 0.00076 -0.00027 0.00060 1.84829 1.85273 3.36095 3.50507 3.46974 1.82355 1.85678 1.82396 3.34857 3.38646 1.86621 1.82372 3.54040 1.86228 3.38172 1.85571 1.84646 3.41203 1.82390 1.86347 3.38179 1.85645 1.82359 1.83333 1.65975 1.71872 2.91818 1.83651 1.67503 1.91171 1.75879 2.11049 1.84747 1.85735 1.64206 2.14446 1.93680 1.63011 1.83433 1.70175 1.71515 1.82586 2.13874 1.75070 1.79082 1.85591 2.08491 1.78437 1.77593 1.94066 1.83502 2.96281 2.91897 3.01884 2.97572 3.04962 2.94361 2.94754 3.04430 3.08254 3.17564 2.91495 3.12524 3.21093 3.07786 3.22172 3.25144 -1.65006 0.09887 0.46101 2.70506 -1.38403 2.29815 -1.74099 0.45310 -0.76674 1.09372 -2.43697 -0.57651 -2.63041 -0.58706 1.24824 -2.49493 1.77818 -0.82002 -0.57668 -2.58675 1.09824 0.50259 2.74717 -1.30400 2.36857 -1.67003 0.56199 -2.14717 -0.43585 -0.38030 1.33103 1.54664 -3.02522 -1.26261 0.57773 0.67808 2.51841 1.27579 -3.05633 -0.45952 1.49154 -0.63507 -2.63838 -3.06725 1.21263 1.15866 -0.84464 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.001734 0.000521 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.114466e-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 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 16 11 11 6 9 18 7 8 10 15 12 13 14 15 19 17 18 20 20 21 0.978 0.9805 1.779 1.8557 1.8359 0.965 0.9826 0.9652 1.7724 1.7921 0.9875 0.9651 1.874 0.9855 1.7894 0.982 0.9771 1.8057 0.9652 0.9861 1.7899 0.9824 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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 6 6 9 6 6 6 8 8 10 3 3 4 12 12 14 2 2 2 17 17 18 14 14 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 16 9 18 18 8 10 15 10 15 15 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 105.0412 95.0869 98.443 167.2212 105.2306 95.9665 109.5422 100.7778 120.9249 105.8291 106.4178 94.0876 122.8806 110.9848 93.4002 105.1147 97.4992 98.2615 104.6191 122.5416 100.2713 102.6588 106.338 119.4474 102.2119 101.7757 111.2252 105.1494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 11 13 7 5 16 1 5 1 11 13 7 5 3 6 8 12 14 15 18 20 3 6 8 12 14 15 18 11 7 7 13 19 13 16 19 11 7 7 13 19 13 16 15 16 12 1 1 3 8 4 15 16 12 1 1 3 8 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 169.7906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 167.2678 172.9697 170.5073 174.7389 168.6501 168.886 174.37 176.5771 181.9451 166.9915 179.0387 183.941 176.3721 184.5836 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 1 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 3 3 4 4 12 12 15 15 2 2 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 2 2 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 16 16 6 10 15 6 10 15 4 12 4 12 17 18 20 8 10 15 8 10 15 2 17 20 2 17 20 12 14 12 14 12 14 14 15 14 15 20 21 20 21 14 21 14 21 14 -94.2338 5.9354 26.3809 154.9585 -79.3098 131.6361 -99.7862 25.9455 -44.0068 62.6173 -139.6897 -33.0657 -150.9592 -33.9097 71.2215 -142.9797 101.8405 -47.0083 -33.0587 -148.2385 62.9127 28.8128 157.3964 -74.7425 135.7331 -95.6833 32.1778 -123.0125 -24.9676 -21.7711 76.2738 88.6385 -173.3166 -72.3364 33.1115 38.8769 144.3249 73.0921 -175.0875 -26.3278 85.4926 -36.3387 -151.1695 -175.7345 69.4346 66.4018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0187228263 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:-1.083,1.6911,-.7154;-.8457,1.5679,.2201;-.2194,1.7474,-1.1774;1.97,2.0013,-1.3296;-1.9381,-1.3766,1.592;-1.8544,-1.3421,.6159;-1.4292,-.9732,-1.071;-1.3925,.0131,-1.0228;-1.3748,-2.1112,1.8551;-2.0411,-1.1803,-1.7841;1.3792,1.5837,-1.9637;1.4622,.6211,-1.7752;1.433,-1.0609,-1.2734;1.6724,-.902,-.3355;.4664,-1.1662,-1.2591;-.3433,.7965,1.8897;-.4667,1.2293,2.7404;-.9544,.0224,1.8877;2.039,-.4513,1.3495;1.2178,.0227,1.5975;2.0052,-1.2694,1.8542; 0.000000 0.972961 0.000000 0.981012 1.541884 0.000000 3.129615 3.243074 2.209372 0.000000 3.932733 3.427281 4.514816 5.934647 0.000000 3.401146 3.105270 3.928683 5.439643 0.980293 0.000000 2.710067 2.909384 2.979356 4.524259 2.741016 1.778322 0.000000 1.733780 2.064329 2.099509 3.918340 3.011053 2.176096 0.988089 0.000000 4.598959 4.060751 5.041875 6.184101 0.962412 1.535325 3.140067 3.577087 0.000000 3.210142 3.605387 3.501181 5.139842 3.383395 2.412703 0.962237 1.557064 3.815037 0.000000 2.762648 3.117571 1.789045 0.962038 5.693106 5.066660 3.901489 3.321775 5.985013 4.401162 0.000000 2.957358 3.194346 2.110397 1.536643 5.185690 4.535585 3.376061 3.014094 5.356620 3.939288 0.984364 0.000000 3.770273 3.785984 3.259817 3.109404 4.435657 3.802073 2.870678 3.033038 4.332980 3.513406 2.733708 1.755492 0.000000 3.802728 3.570730 3.362644 3.083146 4.120297 3.679330 3.188396 3.271566 3.942923 3.995708 2.985900 2.106353 0.980935 0.000000 3.295445 3.374117 2.994338 3.506937 3.735585 2.988731 1.914629 2.213961 3.739133 2.561848 2.981859 2.110075 0.972440 1.541820 0.000000 2.852058 1.906622 3.213565 4.143322 2.711994 2.912044 3.616177 3.193375 3.085510 4.504184 4.293674 4.089290 4.075649 3.449632 3.797720 0.000000 3.540630 2.571092 3.959695 4.806123 3.205454 3.612691 4.505983 4.061825 3.573170 5.362511 5.065747 4.947856 4.996474 4.310408 4.754434 0.962375 0.000000 3.094697 2.276268 3.593164 4.776973 1.735656 2.071085 3.157562 2.943318 2.174925 4.013678 4.766207 4.428917 4.106845 3.563381 3.651509 0.986283 1.556139 0.000000 4.312820 3.697853 4.039813 3.632831 4.090552 4.060817 4.261348 4.197412 3.829477 5.195925 3.943822 3.353567 2.760175 1.782358 3.128678 2.743025 3.322250 3.078090 0.000000 3.664294 2.922870 3.569414 3.612293 3.452313 3.502154 3.888356 3.698647 3.367764 4.848010 3.891665 3.434100 3.076184 2.190536 3.184051 1.766728 2.366350 2.191573 0.980041 0.000000 4.990458 4.341488 4.820919 4.564584 3.953533 4.054080 4.521030 4.633189 3.483274 5.442237 4.807150 4.128163 3.186428 2.245186 3.474386 3.128068 3.624759 3.229470 0.961866 1.534727 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:-.4807,-1.5471,1.3746;.0809,-.785,1.5991;-1.3486,-1.1487,1.1501;-2.8725,.4494,1.0783;2.8057,-.3734,-.4387;2.0547,-.8924,-.7958;.472,-1.6161,-1.1615;.1157,-1.7123,-.2449;2.925,.3421,-1.0712;.4163,-2.4903,-1.5598;-2.8066,-.3284,.516;-2.3648,-.0009,-.3003;-1.366,.5363,-1.6404;-.9092,1.2576,-1.1573;-.733,-.2016,-1.623;1.2416,.7234,1.4863;1.7538,1.0638,2.2265;1.898,.3605,.8459;-.1117,2.4774,-.1312;.3819,1.9027,.4905;.5695,2.8781,-.6795; 1.3300029 0.9931512 0.8808177 -19.12882 -19.12761 -19.12594 -19.12301 -19.12095 -19.11459 -19.11338 -1.03070 -1.01996 -1.01838 -1.01090 -1.00818 -0.99830 -0.99228 -0.54668 -0.53823 -0.53206 -0.52942 -0.52836 -0.52256 -0.52101 -0.43461 -0.42212 -0.41189 -0.40281 -0.39584 -0.39422 -0.37645 -0.32871 -0.32773 -0.32559 -0.32259 -0.32061 -0.31785 -0.31396 0.00640 0.04569 0.05145 0.06170 0.08154 0.09698 0.10535 0.11284 0.11499 0.13900 0.14676 0.14845 0.15232 0.16356 0.16599 0.17337 0.17444 0.18440 0.19964 0.20648 0.21899 0.22075 0.23152 0.23676 0.24361 0.24451 0.25298 0.26191 0.27281 0.27383 0.27977 0.28241 0.28734 0.29409 0.32807 0.33993 0.36574 0.41880 0.44912 0.45039 0.47016 0.49168 0.50454 0.52644 0.52806 0.55476 0.55944 0.56073 0.57670 0.58498 0.60591 0.60874 0.63505 0.64866 0.66567 0.66858 0.92033 0.93907 0.95230 0.95890 0.97241 0.98474 1.01038 1.01703 1.03107 1.04109 1.04490 1.04704 1.06455 1.07539 1.08140 1.08375 1.09858 1.10817 1.11685 1.13181 1.14864 1.21853 1.23097 1.25389 1.26866 1.28048 1.29440 1.30915 1.32581 1.33810 1.34152 1.37045 1.37680 1.38780 1.41287 1.42405 1.43966 1.46183 1.47026 1.48584 1.51745 1.55444 1.55984 1.59000 1.60770 1.63490 1.64885 1.67672 1.69295 1.70987 1.73477 1.74629 1.76111 1.79392 1.80361 1.83555 2.00857 2.03764 2.04522 2.04922 2.06129 2.24651 2.26056 2.29532 2.31522 2.33513 2.36379 2.39607 2.43605 2.47835 2.56481 2.57360 2.62374 2.63923 2.65312 2.69764 2.71096 2.72621 2.72838 2.75747 2.76944 2.79514 2.81375 2.83521 3.06487 3.07291 3.08337 3.08816 3.10896 3.11223 3.12207 3.13860 3.14125 3.15488 3.17409 3.18413 3.19529 3.21629 3.29626 3.31036 3.31755 3.32899 3.33687 3.36618 3.37573 3.68539 3.69662 3.71076 3.71680 3.73548 3.75424 3.76708 3.90443 3.90960 3.91874 3.93375 3.93912 3.94715 3.95672 4.99854 5.01915 5.02376 5.03227 5.04415 5.06012 5.07739 5.35463 5.39244 5.40084 5.42108 5.45054 5.48730 5.49969 5.64762 5.66130 5.67350 5.68309 5.70384 5.73379 5.74691 49.87800 49.89319 49.90416 49.91562 49.93799 49.93852 49.98030 1-A. 5.9312 2.7631 -0.0359 6.5433 -57.2727 -45.9880 -46.5865 6.0505 -4.7585 9.5768 -7.3236 3.9610 3.3626 6.0505 -4.7585 9.5768 23.3033 -10.6139 17.1193 22.6500 36.5072 12.5596 26.4473 9.4491 -28.4639 -8.8150 -1038.2195 -521.6773 -404.2785 18.6822 -26.2843 33.4692 35.4016 -8.0321 59.8429 -229.5130 -176.8301 -142.7457 20.8984 -2.7782 16.5883 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; 0.000000 0.978020 0.000000 0.980464 1.554200 0.000000 3.313278 3.521842 2.360173 0.000000 3.950287 3.427539 4.550764 6.237345 0.000000 3.433993 3.114991 3.969639 5.687663 0.982569 0.000000 2.746714 2.927977 3.026636 4.683534 2.758716 1.792134 0.000000 1.779005 2.104739 2.153688 4.101902 3.036159 2.202019 0.987540 0.000000 4.679072 4.122268 5.155281 6.581808 0.965204 1.547692 3.209114 3.661468 0.000000 3.280938 3.653310 3.573228 5.260541 3.399439 2.433272 0.965081 1.563765 3.858676 0.000000 2.805095 3.207694 1.835854 0.964982 5.789012 5.130972 3.925228 3.359363 6.176495 4.408858 0.000000 2.975859 3.228549 2.134518 1.548653 5.257640 4.580925 3.409155 3.055354 5.526216 3.965940 0.985493 0.000000 3.729516 3.720819 3.247047 3.200944 4.402981 3.739752 2.837298 3.007099 4.399336 3.485776 2.766098 1.789404 0.000000 3.738365 3.480097 3.325176 3.247189 4.099169 3.627010 3.172068 3.256302 4.033972 3.984538 3.044686 2.150580 0.982014 0.000000 3.265384 3.318140 2.997367 3.632422 3.699854 2.925043 1.874019 2.179683 3.796974 2.531214 3.016091 2.158505 0.977095 1.550296 0.000000 2.817773 1.855661 3.221362 4.540650 2.744618 2.943481 3.665887 3.246127 3.206609 4.557528 4.457043 4.206957 4.099426 3.467545 3.819095 0.000000 3.477984 2.510352 3.941627 5.212235 3.257303 3.655819 4.549465 4.098667 3.711707 5.405650 5.226137 5.064333 5.034852 4.351835 4.783106 0.965170 0.000000 3.090594 2.251308 3.622602 5.147856 1.772394 2.113970 3.219265 3.007241 2.284180 4.077786 4.914818 4.541718 4.121009 3.572625 3.667249 0.986081 1.561846 0.000000 4.230474 3.589694 3.973306 3.857006 4.150909 4.088902 4.309574 4.230417 4.019149 5.246774 4.016438 3.396011 2.783523 1.805679 3.171132 2.765466 3.381729 3.114116 0.000000 3.619963 2.846535 3.555148 3.954464 3.501321 3.534566 3.955697 3.761732 3.532515 4.918632 4.038364 3.541490 3.118093 2.224765 3.237414 1.789850 2.415303 2.218690 0.982382 0.000000 5.002237 4.313320 4.835721 4.792712 4.147428 4.224635 4.713750 4.793490 3.805222 5.640593 4.918904 4.223495 3.289777 2.335252 3.631291 3.199317 3.715890 3.350441 0.965007 1.546548 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:-.4899,-1.3194,1.535;.0984,-.5445,1.6349;-1.3614,-.9465,1.2846;-3.1869,.5047,.9212;2.8197,-.4706,-.4476;2.0396,-.9783,-.7623;.4379,-1.7414,-1.0156;.0882,-1.7476,-.092;3.0419,.1276,-1.1717;.366,-2.6473,-1.3405;-2.8899,-.3077,.4934;-2.4163,-.0122,-.3187;-1.3208,.3846,-1.6767;-.8615,1.1425,-1.2536;-.7008,-.3644,-1.5805;1.3122,.8443,1.4315;1.8264,1.1966,2.1685;1.9593,.4238,.8177;-.1025,2.4735,-.2982;.4405,1.9716,.3485;.5325,2.9678,-.8309; 1.3253159 0.9651343 0.8631614 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= 2.19D-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 2.33349502e+00 1.08710230e+00 -1.41111898e-02 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 -0.002046188 0.000923149 -0.001154439 0.000469115 -0.000722700 0.003539997 0.001216308 0.000594762 -0.001035858 0.002489304 0.002235256 0.001496360 -0.001588415 0.000919357 0.001608333 0.000236693 0.000259310 -0.002971995 0.001860049 -0.001117086 0.001171240 -0.000209424 0.001155467 -0.000150432 0.001116023 -0.002927155 0.001543885 -0.001785954 -0.001174671 -0.002155244 -0.001282453 0.001298329 -0.002528697 0.000434595 -0.002050006 0.000127042 0.001781483 -0.000769053 -0.002135877 0.000860876 0.000211771 0.001921028 -0.003939447 -0.000799818 -0.000152633 0.000769480 0.001315464 -0.002322652 -0.000110431 0.001625826 0.002404403 -0.000987161 -0.000567738 -0.000003298 0.002533569 0.000545733 -0.001917122 -0.002638379 0.001996064 0.000765558 0.000820357 -0.002952260 0.001950403 0.003939447 0.001668917 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361176320254 -535.361176791699 -0.000000471445 -535.361176787340 0.000000004359 -535.361176800011 -0.000000012670 -535.361176800067 -0.000000000056 -535.361176800063 0.000000000004 -535.361176800 6 5.335117502860e+02 -2.045887249165e+03 5.869250311321e+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) PT5023.600S Mon Apr 24 15:29:09 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 -0.759751 0.358696 0.416287 0.308223 -0.675683 0.385353 -0.742525 0.390337 0.301827 0.338797 -0.729711 0.404154 -0.785279 0.412121 0.378979 -0.751487 0.343197 0.409161 -0.728989 0.415047 0.311247 -0.00000 -19.13115 -19.13023 -19.12583 -19.12369 -19.12123 -19.11402 -19.11263 -1.02906 -1.01935 -1.01547 -1.00967 -1.00681 -0.99683 -0.99123 -0.54801 -0.53957 -0.53222 -0.53030 -0.52862 -0.52130 -0.51992 -0.43344 -0.42203 -0.41045 -0.39914 -0.39412 -0.39072 -0.37436 -0.33025 -0.32873 -0.32548 -0.32309 -0.32075 -0.31709 -0.31365 0.00668 0.04514 0.05038 0.06201 0.07856 0.09662 0.10738 0.11273 0.11498 0.13655 0.14480 0.14895 0.15162 0.16303 0.16449 0.16927 0.17604 0.18176 0.19699 0.20449 0.21312 0.22096 0.23183 0.23549 0.24103 0.24422 0.25408 0.26607 0.27088 0.27317 0.27377 0.28007 0.28324 0.28768 0.32335 0.33116 0.36907 0.39888 0.43212 0.44985 0.46733 0.49523 0.49985 0.51964 0.52699 0.54819 0.55827 0.56292 0.57418 0.58413 0.60116 0.60604 0.62477 0.64976 0.66203 0.66642 0.92129 0.93932 0.95583 0.96252 0.98225 0.99002 1.01366 1.02329 1.03184 1.03828 1.03979 1.05122 1.05898 1.07145 1.07951 1.08458 1.09582 1.10360 1.11989 1.12390 1.14997 1.21311 1.23417 1.25497 1.26319 1.26641 1.28703 1.29132 1.32419 1.32664 1.33728 1.36534 1.37652 1.38205 1.41312 1.42766 1.43096 1.44323 1.46139 1.47084 1.51224 1.54831 1.55366 1.60078 1.61706 1.62452 1.65385 1.67357 1.68392 1.70586 1.72195 1.74907 1.76091 1.80032 1.80321 1.83804 2.00956 2.03336 2.03985 2.04396 2.05362 2.24512 2.25411 2.28485 2.30388 2.31413 2.35119 2.36981 2.40645 2.44719 2.55752 2.56483 2.58659 2.60468 2.61154 2.67714 2.69958 2.70798 2.71710 2.74311 2.75520 2.77651 2.80675 2.82306 3.06302 3.07405 3.07835 3.08431 3.09746 3.11006 3.11684 3.13828 3.14194 3.15531 3.16940 3.18456 3.18937 3.20908 3.29182 3.29704 3.31417 3.31608 3.32684 3.36023 3.36424 3.68696 3.69637 3.70753 3.71353 3.72748 3.74891 3.76158 3.89989 3.90358 3.91567 3.92670 3.93074 3.93920 3.94681 4.99646 5.01418 5.01546 5.02907 5.03840 5.05522 5.07436 5.33141 5.37778 5.39287 5.41737 5.44599 5.47366 5.48987 5.63786 5.64867 5.66379 5.67075 5.69181 5.73166 5.73854 49.87126 49.88145 49.90003 49.90625 49.92901 49.93328 49.96759 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 -0.762928 0.373121 0.405830 0.312749 -0.697201 0.390899 -0.723513 0.375452 0.309358 0.339560 -0.729324 0.394237 -0.777028 0.402230 0.379990 -0.740065 0.345441 0.407862 -0.729050 0.404440 0.317941 -0.00000 2.26137291e+00 1.15980434e+00 -1.50513998e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7478 2.9479 -0.3826 6.4710 -53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450 -4.9667 5.5545 -0.5878 4.9288 -5.3841 9.2450 17.0308 -11.7678 13.1337 20.5223 41.9522 10.7161 30.1961 14.0928 -26.2097 -7.0648 -986.6785 -467.1990 -428.7343 1.0808 -47.1998 37.9655 28.4677 -8.7450 56.4969 -237.1389 -176.6660 -140.0631 24.4037 -1.0390 16.1040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3611768 5.534E-9 2.556E-5 -5.0255623,1.1949638,3.8305986,5.0626093,6.6503785,1.2647487 C01 [X(H14O7)] -0.4090991 -1.0778947 2.2698874 -0.000070788 -0.000037839 -0.000030487 0.000089686 0.000000855 0.000026342 0.000023586 0.000006319 -0.000007778 0.000007159 -0.000014181 0.000020725 0.000034992 0.000035060 0.000029188 0.000000009 -0.000017236 -0.000024661 -0.000009057 0.000001584 0.000025521 0.000000420 -0.000011716 0.000007636 -0.000001744 -0.000019071 -0.000005488 0.000006173 -0.000012660 0.000003744 -0.000045242 0.000038136 -0.000054542 -0.000005512 -0.000009204 0.000024332 0.000016512 0.000001723 0.000016173 -0.000011271 -0.000019223 -0.000026236 0.000008780 0.000011331 -0.000000508 -0.000032727 -0.000009217 -0.000048304 0.000012187 -0.000007152 0.000011404 -0.000029143 0.000006082 0.000025728 0.000030645 0.000024648 -0.000017818 -0.000011531 0.000030517 0.000018424 -0.000013136 0.000001246 0.000006606 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; Gaussian 16 GINC-FUENLABRADA LAMSABHI Optimization 7H2O-solo/ CONF54 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; Optimization 7H2O-solo/ CONF54 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/CONF54/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 2 3 4 5 5 5 6 7 7 7 11 12 13 13 14 16 16 16 19 19 2 3 8 16 11 11 6 9 18 7 8 10 15 12 13 14 15 19 17 18 20 20 21 0.978 0.9805 1.779 1.8557 1.8359 0.965 0.9826 0.9652 1.7724 1.7921 0.9875 0.9651 1.874 0.9855 1.7894 0.982 0.9771 1.8057 0.9652 0.9861 1.7899 0.9824 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 1 6 6 9 6 6 6 8 8 10 3 3 4 12 12 14 2 2 2 17 17 18 14 14 20 1 1 1 2 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 16 16 16 19 19 19 3 8 8 16 9 18 18 8 10 15 10 15 15 4 12 12 14 15 15 17 18 20 18 20 20 20 21 21 105.0412 95.0869 98.443 167.2212 105.2306 95.9665 109.5422 100.7778 120.9249 105.8291 106.4178 94.0876 122.8806 110.9848 93.4002 105.1147 97.4992 98.2615 104.6191 122.5416 100.2713 102.6588 106.338 119.4474 102.2119 101.7757 111.2252 105.1494 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 11 13 7 5 16 1 5 1 11 13 7 5 16 3 6 8 12 14 15 18 20 3 6 8 12 14 15 18 20 11 7 7 13 19 13 16 19 11 7 7 13 19 13 16 19 15 16 12 1 1 3 8 4 15 16 12 1 1 3 8 4 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 169.7906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 167.2678 172.9697 170.5073 174.7389 168.6501 168.886 174.37 176.5771 181.9451 166.9915 179.0387 183.941 176.3721 184.5836 186.2942 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 3 8 2 2 2 3 3 3 2 2 8 8 1 1 1 9 9 9 18 18 18 6 6 6 9 9 9 6 6 8 8 10 10 3 3 4 4 12 12 15 15 2 2 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 11 13 13 13 13 16 16 16 16 16 16 2 2 7 7 7 7 7 7 11 11 11 11 16 16 16 7 7 7 7 7 7 16 16 16 16 16 16 13 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 19 16 16 6 10 15 6 10 15 4 12 4 12 17 18 20 8 10 15 8 10 15 2 17 20 2 17 20 12 14 12 14 12 14 14 15 14 15 20 21 20 21 14 21 14 21 14 21 -94.2338 5.9354 26.3809 154.9585 -79.3098 131.6361 -99.7862 25.9455 -44.0068 62.6173 -139.6897 -33.0657 -150.9592 -33.9097 71.2215 -142.9797 101.8405 -47.0083 -33.0587 -148.2385 62.9127 28.8128 157.3964 -74.7425 135.7331 -95.6833 32.1778 -123.0125 -24.9676 -21.7711 76.2738 88.6385 -173.3166 -72.3364 33.1115 38.8769 144.3249 73.0921 -175.0875 -26.3278 85.4926 -36.3387 -151.1695 -175.7345 69.4346 66.4018 -48.4291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00013 0.00064 0.00094 0.00107 0.00124 0.00201 0.00213 0.00243 0.00342 0.00356 0.00465 0.00522 0.00569 0.00638 0.00710 0.00759 0.00858 0.00900 0.00905 0.01000 0.01074 0.01166 0.01194 0.01221 0.01302 0.01341 0.01425 0.01477 0.01550 0.01613 0.01647 0.01701 0.01707 0.01860 0.02035 0.02122 0.03743 0.04190 0.05016 0.05208 0.05495 0.06152 0.06398 0.38592 0.42095 0.43173 0.43728 0.43779 0.44218 0.44855 0.46717 0.47090 0.52629 0.52676 0.52714 0.52726 0.52737 Angle between quadratic step and forces= 76.15 degrees. 1 2 3 0.00335820 0.00001646 0.00000001 0.00006248 0.00001078 0.00001078 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 1.84819 1.85281 3.36183 3.50669 3.46926 1.82355 1.85679 1.82397 3.34934 3.38664 1.86618 1.82374 3.54138 1.86231 3.38148 1.85574 1.84644 3.41224 1.82391 1.86342 3.38233 1.85643 1.82360 1.83331 1.65958 1.71815 2.91856 1.83662 1.67493 1.91187 1.75890 2.11054 1.84707 1.85734 1.64214 2.14467 1.93705 1.63014 1.83460 1.70168 1.71499 1.82595 2.13876 1.75007 1.79173 1.85595 2.08475 1.78393 1.77632 1.94125 1.83520 2.96341 2.91937 3.01889 2.97591 3.04977 2.94350 2.94762 3.04333 3.08185 3.17554 2.91455 3.12482 3.21038 3.07827 3.22159 3.25145 -1.64469 0.10359 0.46043 2.70454 -1.38422 2.29748 -1.74160 0.45283 -0.76806 1.09288 -2.43805 -0.57710 -2.63474 -0.59184 1.24305 -2.49547 1.77745 -0.82045 -0.57698 -2.58725 1.09803 0.50288 2.74709 -1.30450 2.36899 -1.66999 0.56161 -2.14697 -0.43577 -0.37998 1.33123 1.54703 -3.02495 -1.26251 0.57790 0.67853 2.51894 1.27570 -3.05585 -0.45951 1.49213 -0.63423 -2.63841 -3.06715 1.21186 1.15893 -0.84525 0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00013 0.00003 -0.00210 -0.00227 -0.00014 0.00006 0.00010 0.00001 -0.00109 -0.00088 0.00014 0.00000 0.00067 0.00008 0.00009 -0.00006 0.00000 0.00086 0.00000 0.00004 -0.00114 0.00014 0.00003 0.00018 0.00117 0.00225 -0.00201 -0.00005 0.00050 0.00323 -0.00063 -0.00048 0.00530 -0.00007 -0.00279 -0.00244 -0.00339 -0.00256 -0.00056 0.00012 0.00063 -0.00044 0.00414 0.00309 -0.00621 0.00019 -0.00261 0.00282 0.00092 -0.00235 -0.00033 -0.00055 -0.00076 0.00078 0.00094 -0.00052 0.00045 -0.00131 0.00133 0.00139 -0.00035 0.00079 0.00075 -0.00085 -0.00224 -0.00011 -0.00075 -0.03412 -0.03141 0.00489 0.00403 -0.00022 0.00538 0.00452 0.00027 0.00493 0.00248 0.00311 0.00066 0.02623 0.03118 0.03348 -0.00328 -0.00242 -0.00570 0.00019 0.00105 -0.00223 -0.00182 0.00487 0.00384 -0.00136 0.00533 0.00430 0.00053 0.00082 -0.00062 -0.00032 -0.00324 -0.00295 0.00112 0.00082 -0.00325 -0.00355 0.00109 0.00015 0.00046 -0.00049 -0.00211 0.00004 0.00121 0.00336 0.00037 0.00252 0.00011 0.00003 -0.00210 -0.00228 -0.00014 0.00006 0.00010 0.00001 -0.00110 -0.00088 0.00014 0.00000 0.00067 0.00008 0.00009 -0.00004 0.00000 0.00087 0.00000 0.00003 -0.00114 0.00014 0.00003 0.00016 0.00115 0.00226 -0.00207 -0.00005 0.00049 0.00323 -0.00062 -0.00049 0.00529 -0.00007 -0.00280 -0.00244 -0.00340 -0.00257 -0.00058 0.00012 0.00064 -0.00044 0.00414 0.00310 -0.00624 0.00019 -0.00260 0.00282 0.00092 -0.00235 -0.00034 -0.00055 -0.00076 0.00078 0.00094 -0.00051 0.00045 -0.00131 0.00132 0.00140 -0.00033 0.00078 0.00077 -0.00085 -0.00225 -0.00011 -0.00074 -0.03412 -0.03141 0.00492 0.00405 -0.00019 0.00539 0.00452 0.00028 0.00491 0.00246 0.00312 0.00067 0.02621 0.03119 0.03347 -0.00328 -0.00242 -0.00571 0.00020 0.00106 -0.00223 -0.00184 0.00486 0.00385 -0.00137 0.00533 0.00432 0.00053 0.00082 -0.00062 -0.00032 -0.00323 -0.00294 0.00112 0.00082 -0.00325 -0.00355 0.00110 0.00015 0.00046 -0.00048 -0.00210 0.00005 0.00121 0.00336 0.00037 0.00252 1.84830 1.85284 3.35973 3.50441 3.46912 1.82361 1.85688 1.82398 3.34824 3.38576 1.86632 1.82374 3.54206 1.86239 3.38158 1.85569 1.84644 3.41311 1.82391 1.86346 3.38119 1.85658 1.82363 1.83347 1.66073 1.72041 2.91649 1.83657 1.67543 1.91510 1.75829 2.11005 1.85236 1.85727 1.63934 2.14223 1.93365 1.62757 1.83402 1.70180 1.71562 1.82551 2.14290 1.75316 1.78550 1.85614 2.08215 1.78676 1.77724 1.93890 1.83487 2.96286 2.91861 3.01967 2.97686 3.04926 2.94395 2.94631 3.04465 3.08325 3.17521 2.91533 3.12558 3.20953 3.07603 3.22148 3.25070 -1.67881 0.07218 0.46535 2.70858 -1.38441 2.30287 -1.73708 0.45311 -0.76315 1.09534 -2.43493 -0.57644 -2.60853 -0.56065 1.27652 -2.49875 1.77503 -0.82616 -0.57679 -2.58619 1.09580 0.50104 2.75195 -1.30065 2.36762 -1.66466 0.56593 -2.14644 -0.43494 -0.38059 1.33090 1.54380 -3.02789 -1.26139 0.57873 0.67528 2.51540 1.27679 -3.05570 -0.45905 1.49164 -0.63633 -2.63835 -3.06594 1.21522 1.15930 -0.84273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000009 0.015821 0.003363 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.833099e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 390.0989557177 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) -0.0182673128 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.978020 0.000000 0.980464 1.554200 0.000000 3.313278 3.521842 2.360173 0.000000 3.950287 3.427539 4.550764 6.237345 0.000000 3.433993 3.114991 3.969639 5.687663 0.982569 0.000000 2.746714 2.927977 3.026636 4.683534 2.758716 1.792134 0.000000 1.779005 2.104739 2.153688 4.101902 3.036159 2.202019 0.987540 0.000000 4.679072 4.122268 5.155281 6.581808 0.965204 1.547692 3.209114 3.661468 0.000000 3.280938 3.653310 3.573228 5.260541 3.399439 2.433272 0.965081 1.563765 3.858676 0.000000 2.805095 3.207694 1.835854 0.964982 5.789012 5.130972 3.925228 3.359363 6.176495 4.408858 0.000000 2.975859 3.228549 2.134518 1.548653 5.257640 4.580925 3.409155 3.055354 5.526216 3.965940 0.985493 0.000000 3.729516 3.720819 3.247047 3.200944 4.402981 3.739752 2.837298 3.007099 4.399336 3.485776 2.766098 1.789404 0.000000 3.738365 3.480097 3.325176 3.247189 4.099169 3.627010 3.172068 3.256302 4.033972 3.984538 3.044686 2.150580 0.982014 0.000000 3.265384 3.318140 2.997367 3.632422 3.699854 2.925043 1.874019 2.179683 3.796974 2.531214 3.016091 2.158505 0.977095 1.550296 0.000000 2.817773 1.855661 3.221362 4.540650 2.744618 2.943481 3.665887 3.246127 3.206609 4.557528 4.457043 4.206957 4.099426 3.467545 3.819095 0.000000 3.477984 2.510352 3.941627 5.212235 3.257303 3.655819 4.549465 4.098667 3.711707 5.405650 5.226137 5.064333 5.034852 4.351835 4.783106 0.965170 0.000000 3.090594 2.251308 3.622602 5.147856 1.772394 2.113970 3.219265 3.007241 2.284180 4.077786 4.914818 4.541718 4.121009 3.572625 3.667249 0.986081 1.561846 0.000000 4.230474 3.589694 3.973306 3.857006 4.150909 4.088902 4.309574 4.230417 4.019149 5.246774 4.016438 3.396011 2.783523 1.805679 3.171132 2.765466 3.381729 3.114116 0.000000 3.619963 2.846535 3.555148 3.954464 3.501321 3.534566 3.955697 3.761732 3.532515 4.918632 4.038364 3.541490 3.118093 2.224765 3.237414 1.789850 2.415303 2.218690 0.982382 0.000000 5.002237 4.313320 4.835721 4.792712 4.147428 4.224635 4.713750 4.793490 3.805222 5.640593 4.918904 4.223495 3.289777 2.335252 3.631291 3.199317 3.715890 3.350441 0.965007 1.546548 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:-.4899,-1.3194,1.535;.0984,-.5445,1.6349;-1.3614,-.9465,1.2846;-3.1869,.5047,.9212;2.8197,-.4706,-.4476;2.0396,-.9783,-.7623;.4379,-1.7414,-1.0156;.0882,-1.7476,-.092;3.0419,.1276,-1.1717;.366,-2.6473,-1.3405;-2.8899,-.3077,.4934;-2.4163,-.0122,-.3187;-1.3208,.3846,-1.6767;-.8615,1.1425,-1.2536;-.7008,-.3644,-1.5805;1.3122,.8443,1.4315;1.8264,1.1966,2.1685;1.9593,.4238,.8177;-.1025,2.4735,-.2982;.4405,1.9716,.3485;.5325,2.9678,-.8309; 1.3253159 0.9651343 0.8631614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.19D-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 -535.361176800075 -535.361176800 1 5.335117541771e+02 -2.045887262439e+03 5.869250405141e+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. 6385 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068042. 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= 2.94D+01 1.27D+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= 1.06D+00 1.43D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.14D-02 1.76D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.55D-05 8.64D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.08D-08 2.10D-05. 35 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.27D-11 7.12D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.08D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 353 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 76.585 0.383 75.244 -1.172 1.314 75.773 70.618 0.769 70.545 -1.127 1.280 70.391 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1975.800S Mon Apr 24 15:33:18 2023 -19.13115 -19.13023 -19.12583 -19.12369 -19.12123 -19.11402 -19.11264 -1.02906 -1.01935 -1.01547 -1.00967 -1.00681 -0.99683 -0.99123 -0.54801 -0.53957 -0.53222 -0.53030 -0.52862 -0.52130 -0.51992 -0.43344 -0.42203 -0.41045 -0.39914 -0.39412 -0.39072 -0.37436 -0.33025 -0.32873 -0.32548 -0.32309 -0.32075 -0.31709 -0.31365 0.00668 0.04514 0.05038 0.06201 0.07856 0.09662 0.10738 0.11273 0.11498 0.13655 0.14480 0.14895 0.15162 0.16303 0.16449 0.16927 0.17604 0.18176 0.19699 0.20449 0.21312 0.22096 0.23183 0.23549 0.24103 0.24422 0.25408 0.26607 0.27088 0.27317 0.27377 0.28007 0.28324 0.28768 0.32335 0.33116 0.36907 0.39888 0.43212 0.44985 0.46733 0.49523 0.49985 0.51964 0.52699 0.54819 0.55827 0.56292 0.57418 0.58413 0.60116 0.60604 0.62477 0.64976 0.66203 0.66642 0.92129 0.93932 0.95583 0.96252 0.98225 0.99002 1.01366 1.02329 1.03184 1.03828 1.03979 1.05122 1.05898 1.07145 1.07951 1.08458 1.09582 1.10360 1.11989 1.12390 1.14997 1.21311 1.23417 1.25497 1.26319 1.26641 1.28703 1.29132 1.32419 1.32664 1.33728 1.36534 1.37652 1.38205 1.41312 1.42766 1.43096 1.44323 1.46139 1.47084 1.51224 1.54831 1.55366 1.60078 1.61706 1.62452 1.65385 1.67357 1.68392 1.70586 1.72195 1.74907 1.76091 1.80032 1.80321 1.83804 2.00956 2.03336 2.03985 2.04396 2.05362 2.24512 2.25411 2.28485 2.30388 2.31413 2.35119 2.36981 2.40645 2.44719 2.55752 2.56483 2.58659 2.60468 2.61154 2.67714 2.69958 2.70798 2.71710 2.74311 2.75520 2.77651 2.80675 2.82306 3.06302 3.07405 3.07835 3.08431 3.09746 3.11006 3.11684 3.13828 3.14194 3.15531 3.16940 3.18456 3.18937 3.20908 3.29182 3.29704 3.31417 3.31608 3.32684 3.36023 3.36424 3.68696 3.69637 3.70753 3.71353 3.72748 3.74891 3.76158 3.89989 3.90358 3.91567 3.92670 3.93074 3.93920 3.94681 4.99646 5.01418 5.01546 5.02907 5.03840 5.05522 5.07436 5.33141 5.37778 5.39287 5.41737 5.44599 5.47366 5.48987 5.63786 5.64867 5.66379 5.67075 5.69181 5.73166 5.73854 49.87126 49.88145 49.90003 49.90625 49.92901 49.93328 49.96759 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 -0.762928 0.373121 0.405830 0.312749 -0.697201 0.390899 -0.723513 0.375453 0.309358 0.339561 -0.729324 0.394237 -0.777028 0.402230 0.379990 -0.740065 0.345441 0.407862 -0.729050 0.404440 0.317941 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 0.016022 0.003056 -0.008500 -0.022338 0.005192 0.013238 -0.006669 0.00000 2.26137299e+00 1.15980433e+00 -1.50513841e-01 7.65852120e+01 3.82556251e-01 7.52438667e+01 -1.17198662e+00 1.31397279e+00 7.57731807e+01 -14.9890 -7.8120 -0.0006 0.0004 0.0011 13.9580 40.4313 42.4147 48.8324 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 38.0952 42.2242 48.6702 61.1407 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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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; 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/ CONF54 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 35 390.0989557177 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) -0.0182673128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978020 0.000000 0.980464 1.554200 0.000000 3.313278 3.521842 2.360173 0.000000 3.950287 3.427539 4.550764 6.237345 0.000000 3.433993 3.114991 3.969639 5.687663 0.982569 0.000000 2.746714 2.927977 3.026636 4.683534 2.758716 1.792134 0.000000 1.779005 2.104739 2.153688 4.101902 3.036159 2.202019 0.987540 0.000000 4.679072 4.122268 5.155281 6.581808 0.965204 1.547692 3.209114 3.661468 0.000000 3.280938 3.653310 3.573228 5.260541 3.399439 2.433272 0.965081 1.563765 3.858676 0.000000 2.805095 3.207694 1.835854 0.964982 5.789012 5.130972 3.925228 3.359363 6.176495 4.408858 0.000000 2.975859 3.228549 2.134518 1.548653 5.257640 4.580925 3.409155 3.055354 5.526216 3.965940 0.985493 0.000000 3.729516 3.720819 3.247047 3.200944 4.402981 3.739752 2.837298 3.007099 4.399336 3.485776 2.766098 1.789404 0.000000 3.738365 3.480097 3.325176 3.247189 4.099169 3.627010 3.172068 3.256302 4.033972 3.984538 3.044686 2.150580 0.982014 0.000000 3.265384 3.318140 2.997367 3.632422 3.699854 2.925043 1.874019 2.179683 3.796974 2.531214 3.016091 2.158505 0.977095 1.550296 0.000000 2.817773 1.855661 3.221362 4.540650 2.744618 2.943481 3.665887 3.246127 3.206609 4.557528 4.457043 4.206957 4.099426 3.467545 3.819095 0.000000 3.477984 2.510352 3.941627 5.212235 3.257303 3.655819 4.549465 4.098667 3.711707 5.405650 5.226137 5.064333 5.034852 4.351835 4.783106 0.965170 0.000000 3.090594 2.251308 3.622602 5.147856 1.772394 2.113970 3.219265 3.007241 2.284180 4.077786 4.914818 4.541718 4.121009 3.572625 3.667249 0.986081 1.561846 0.000000 4.230474 3.589694 3.973306 3.857006 4.150909 4.088902 4.309574 4.230417 4.019149 5.246774 4.016438 3.396011 2.783523 1.805679 3.171132 2.765466 3.381729 3.114116 0.000000 3.619963 2.846535 3.555148 3.954464 3.501321 3.534566 3.955697 3.761732 3.532515 4.918632 4.038364 3.541490 3.118093 2.224765 3.237414 1.789850 2.415303 2.218690 0.982382 0.000000 5.002237 4.313320 4.835721 4.792712 4.147428 4.224635 4.713750 4.793490 3.805222 5.640593 4.918904 4.223495 3.289777 2.335252 3.631291 3.199317 3.715890 3.350441 0.965007 1.546548 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:-.4899,-1.3194,1.535;.0984,-.5445,1.6349;-1.3614,-.9465,1.2846;-3.1869,.5047,.9212;2.8197,-.4706,-.4476;2.0396,-.9783,-.7623;.4379,-1.7414,-1.0156;.0882,-1.7476,-.092;3.0419,.1276,-1.1717;.366,-2.6473,-1.3405;-2.8899,-.3077,.4934;-2.4163,-.0122,-.3187;-1.3208,.3846,-1.6767;-.8615,1.1425,-1.2536;-.7008,-.3644,-1.5805;1.3122,.8443,1.4315;1.8264,1.1966,2.1685;1.9593,.4238,.8177;-.1025,2.4735,-.2982;.4405,1.9716,.3485;.5325,2.9678,-.8309; 1.3253159 0.9651343 0.8631614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.19D-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 -535.361176800082 -535.361176800 1 5.335117484708e+02 -2.045887260658e+03 5.869250444398e+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. PT46.400S Mon Apr 24 15:33:24 2023 -19.13115 -19.13023 -19.12583 -19.12369 -19.12123 -19.11402 -19.11263 -1.02906 -1.01935 -1.01547 -1.00967 -1.00681 -0.99683 -0.99123 -0.54801 -0.53957 -0.53222 -0.53030 -0.52862 -0.52130 -0.51992 -0.43344 -0.42203 -0.41045 -0.39914 -0.39412 -0.39072 -0.37436 -0.33025 -0.32873 -0.32548 -0.32309 -0.32075 -0.31709 -0.31365 0.00668 0.04514 0.05038 0.06201 0.07856 0.09662 0.10738 0.11273 0.11498 0.13655 0.14480 0.14895 0.15162 0.16303 0.16449 0.16927 0.17604 0.18176 0.19699 0.20449 0.21312 0.22096 0.23183 0.23549 0.24103 0.24422 0.25408 0.26607 0.27088 0.27317 0.27377 0.28007 0.28324 0.28768 0.32335 0.33116 0.36907 0.39888 0.43212 0.44985 0.46733 0.49523 0.49985 0.51964 0.52699 0.54819 0.55827 0.56292 0.57418 0.58413 0.60116 0.60604 0.62477 0.64976 0.66203 0.66642 0.92129 0.93932 0.95583 0.96252 0.98225 0.99002 1.01366 1.02329 1.03184 1.03828 1.03979 1.05122 1.05898 1.07145 1.07951 1.08458 1.09582 1.10360 1.11989 1.12390 1.14997 1.21311 1.23417 1.25497 1.26319 1.26641 1.28703 1.29132 1.32419 1.32664 1.33728 1.36534 1.37652 1.38205 1.41312 1.42766 1.43096 1.44323 1.46139 1.47084 1.51224 1.54831 1.55366 1.60078 1.61706 1.62452 1.65385 1.67357 1.68392 1.70586 1.72195 1.74907 1.76091 1.80032 1.80321 1.83804 2.00956 2.03336 2.03985 2.04396 2.05362 2.24512 2.25411 2.28485 2.30388 2.31413 2.35119 2.36981 2.40645 2.44719 2.55752 2.56483 2.58659 2.60468 2.61154 2.67714 2.69958 2.70798 2.71710 2.74311 2.75520 2.77651 2.80675 2.82306 3.06302 3.07405 3.07835 3.08431 3.09746 3.11006 3.11684 3.13828 3.14194 3.15531 3.16940 3.18456 3.18937 3.20908 3.29182 3.29704 3.31417 3.31608 3.32684 3.36023 3.36424 3.68696 3.69637 3.70753 3.71353 3.72748 3.74891 3.76158 3.89989 3.90358 3.91567 3.92670 3.93074 3.93920 3.94681 4.99646 5.01418 5.01546 5.02907 5.03840 5.05522 5.07436 5.33141 5.37778 5.39287 5.41737 5.44599 5.47366 5.48987 5.63786 5.64867 5.66379 5.67075 5.69181 5.73166 5.73854 49.87126 49.88145 49.90003 49.90625 49.92901 49.93328 49.96759 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 -0.762928 0.373121 0.405830 0.312749 -0.697200 0.390899 -0.723513 0.375452 0.309357 0.339560 -0.729324 0.394237 -0.777028 0.402230 0.379990 -0.740065 0.345441 0.407862 -0.729050 0.404440 0.317941 -0.00000 5.7478 2.9479 -0.3826 6.4710 -53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450 -4.9667 5.5545 -0.5878 4.9288 -5.3841 9.2450 17.0308 -11.7678 13.1337 20.5223 41.9522 10.7161 30.1961 14.0928 -26.2097 -7.0648 -986.6786 -467.1990 -428.7343 1.0808 -47.1998 37.9655 28.4677 -8.7450 56.4969 -237.1389 -176.6660 -140.0631 24.4037 -1.0390 16.1040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611768 RMSD=1.200e-09 Dipole=-0.4090991,-1.0778947,2.2698875 Quadrupole=-5.0255617,1.1949634,3.8305983,5.0626093,6.6503782,1.2647488 PG=C01 [X(H14O7)] 0 -1.0261282156 1.7115748869 -0.6324445314 0 -0.7873212649 1.5251665477 0.2974731005 0 -0.1703173664 1.7828565835 -1.1055373854 0 2.117821767 2.0320671463 -1.6277720169 0 -1.9688625443 -1.4309182431 1.5677271397 0 -1.8452317172 -1.3896513036 0.5938405762 0 -1.4443319007 -0.962572064 -1.0998618114 0 -1.4091921032 0.0224376503 -1.0385698806 0 -1.5007077376 -2.226648985 1.8492641722 0 -2.0518213313 -1.1695217169 -1.8206318991 0 1.3828399735 1.5840104041 -2.063933293 0 1.4803300183 0.6339706988 -1.8207945161 0 1.3867412173 -1.0623739965 -1.2589918544 0 1.6301266936 -0.900510382 -0.3214866861 0 0.4139570808 -1.1535085359 -1.2490326602 0 -0.3844973165 0.7778081277 1.9475234927 0 -0.5485272317 1.2380381493 2.7798913186 0 -0.9869328353 -0.0028005484 1.9387713382 0 2.047351588 -0.4022155169 1.363180333 0 1.2137200707 0.0258883352 1.6578991118 0 2.1537114068 -1.1697648403 1.9383280822 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; 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/ CONF54 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 35 390.0989557177 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) -0.0182673128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978020 0.000000 0.980464 1.554200 0.000000 3.313278 3.521842 2.360173 0.000000 3.950287 3.427539 4.550764 6.237345 0.000000 3.433993 3.114991 3.969639 5.687663 0.982569 0.000000 2.746714 2.927977 3.026636 4.683534 2.758716 1.792134 0.000000 1.779005 2.104739 2.153688 4.101902 3.036159 2.202019 0.987540 0.000000 4.679072 4.122268 5.155281 6.581808 0.965204 1.547692 3.209114 3.661468 0.000000 3.280938 3.653310 3.573228 5.260541 3.399439 2.433272 0.965081 1.563765 3.858676 0.000000 2.805095 3.207694 1.835854 0.964982 5.789012 5.130972 3.925228 3.359363 6.176495 4.408858 0.000000 2.975859 3.228549 2.134518 1.548653 5.257640 4.580925 3.409155 3.055354 5.526216 3.965940 0.985493 0.000000 3.729516 3.720819 3.247047 3.200944 4.402981 3.739752 2.837298 3.007099 4.399336 3.485776 2.766098 1.789404 0.000000 3.738365 3.480097 3.325176 3.247189 4.099169 3.627010 3.172068 3.256302 4.033972 3.984538 3.044686 2.150580 0.982014 0.000000 3.265384 3.318140 2.997367 3.632422 3.699854 2.925043 1.874019 2.179683 3.796974 2.531214 3.016091 2.158505 0.977095 1.550296 0.000000 2.817773 1.855661 3.221362 4.540650 2.744618 2.943481 3.665887 3.246127 3.206609 4.557528 4.457043 4.206957 4.099426 3.467545 3.819095 0.000000 3.477984 2.510352 3.941627 5.212235 3.257303 3.655819 4.549465 4.098667 3.711707 5.405650 5.226137 5.064333 5.034852 4.351835 4.783106 0.965170 0.000000 3.090594 2.251308 3.622602 5.147856 1.772394 2.113970 3.219265 3.007241 2.284180 4.077786 4.914818 4.541718 4.121009 3.572625 3.667249 0.986081 1.561846 0.000000 4.230474 3.589694 3.973306 3.857006 4.150909 4.088902 4.309574 4.230417 4.019149 5.246774 4.016438 3.396011 2.783523 1.805679 3.171132 2.765466 3.381729 3.114116 0.000000 3.619963 2.846535 3.555148 3.954464 3.501321 3.534566 3.955697 3.761732 3.532515 4.918632 4.038364 3.541490 3.118093 2.224765 3.237414 1.789850 2.415303 2.218690 0.982382 0.000000 5.002237 4.313320 4.835721 4.792712 4.147428 4.224635 4.713750 4.793490 3.805222 5.640593 4.918904 4.223495 3.289777 2.335252 3.631291 3.199317 3.715890 3.350441 0.965007 1.546548 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:-.4899,-1.3194,1.535;.0984,-.5445,1.6349;-1.3614,-.9465,1.2846;-3.1869,.5047,.9212;2.8197,-.4706,-.4476;2.0396,-.9783,-.7623;.4379,-1.7414,-1.0156;.0882,-1.7476,-.092;3.0419,.1276,-1.1717;.366,-2.6473,-1.3405;-2.8899,-.3077,.4934;-2.4163,-.0122,-.3187;-1.3208,.3846,-1.6767;-.8615,1.1425,-1.2536;-.7008,-.3644,-1.5805;1.3122,.8443,1.4315;1.8264,1.1966,2.1685;1.9593,.4238,.8177;-.1025,2.4735,-.2982;.4405,1.9716,.3485;.5325,2.9678,-.8309; 1.3253159 0.9651343 0.8631614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 2.19D-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 -535.361176800082 -535.361176800 1 5.335117484708e+02 -2.045887260658e+03 5.869250444398e+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 7.8342 158.26 0.0427 0.000 35 36 0.68626 35 37 0.10002 -535.073276094 2 Singlet-A 7.9256 156.44 0.0523 0.000 32 36 -0.14369 33 36 0.10001 34 36 0.66736 3 Singlet-A 7.9722 155.52 0.0804 0.000 32 36 -0.24009 33 36 0.61435 34 36 -0.16072 4 Singlet-A 8.0605 153.82 0.0510 0.000 31 36 -0.29149 32 36 0.55496 33 36 0.22442 33 37 0.11417 5 Singlet-A 8.0715 153.61 0.0457 0.000 31 36 0.60718 31 37 -0.14343 32 36 0.26338 33 36 0.11417 6 Singlet-A 8.1478 152.17 0.0643 0.000 29 36 -0.15878 29 38 -0.10193 30 36 0.66492 7 Singlet-A 8.2283 150.68 0.1788 0.000 29 36 0.65709 30 36 0.15455 30 38 -0.11264 8 Singlet-A 8.8727 139.74 0.0291 0.000 32 36 0.11494 32 37 -0.15849 33 36 0.10916 33 37 -0.22647 34 37 -0.16143 35 36 -0.12137 35 37 0.55918 9 Singlet-A 9.0244 137.39 0.0424 0.000 32 37 0.13968 33 37 0.20062 34 37 0.54595 35 37 0.32773 10 Singlet-A 9.0779 136.58 0.0039 0.000 32 37 0.17708 33 37 0.39387 34 37 -0.35255 34 38 0.10611 35 37 0.18685 35 38 -0.32716 11 Singlet-A 9.0967 136.30 0.0012 0.000 32 37 0.14993 33 37 0.23968 33 38 0.10862 34 37 -0.15173 34 38 0.11001 35 38 0.57234 12 Singlet-A 9.1532 135.45 0.0130 0.000 32 37 0.41277 32 38 -0.24996 32 39 0.15735 33 37 -0.27631 33 38 0.28855 33 39 -0.13661 13 Singlet-A 9.1938 134.86 0.0246 0.000 28 36 -0.12959 33 37 -0.13481 33 38 -0.15254 34 38 0.62471 14 Singlet-A 9.2176 134.51 0.0021 0.000 31 36 0.17668 31 37 0.53024 31 40 -0.17738 32 37 0.20423 32 38 0.12516 33 38 -0.12090 34 38 -0.16060 15 Singlet-A 9.2485 134.06 0.0254 0.000 31 37 -0.29653 32 37 0.36863 32 38 0.22987 32 39 -0.15604 33 37 -0.21139 33 38 -0.27922 33 39 0.15150 16 Singlet-A 9.2797 133.61 0.0325 0.000 28 36 -0.10865 29 36 0.10581 29 38 0.36836 29 40 0.10002 30 37 -0.14566 30 38 0.44090 30 40 0.10580 32 38 -0.13328 35 38 -0.14913 17 Singlet-A 9.3027 133.28 0.0200 0.000 29 37 -0.32775 29 38 0.18095 29 39 0.14688 30 36 0.11252 30 37 0.41412 30 38 -0.10835 30 39 -0.16786 31 38 0.20954 31 39 0.11964 18 Singlet-A 9.3784 132.20 0.0110 0.000 28 36 0.38337 29 38 0.20569 30 37 0.21006 31 37 0.12145 31 38 -0.29343 32 38 0.16203 32 39 -0.12971 33 38 0.17856 34 38 0.15606 34 39 -0.11304 19 Singlet-A 9.4142 131.70 0.0214 0.000 28 36 -0.17310 31 38 0.22584 32 38 0.43743 33 38 0.40499 20 Singlet-A 9.4295 131.49 0.0108 0.000 28 36 -0.15178 30 37 0.17554 31 38 -0.26398 35 39 0.55928 PT1849S Mon Apr 24 15:37:16 2023 -19.13115 -19.13023 -19.12583 -19.12369 -19.12123 -19.11402 -19.11263 -1.02906 -1.01935 -1.01547 -1.00967 -1.00681 -0.99683 -0.99123 -0.54801 -0.53957 -0.53222 -0.53030 -0.52862 -0.52130 -0.51992 -0.43344 -0.42203 -0.41045 -0.39914 -0.39412 -0.39072 -0.37436 -0.33025 -0.32873 -0.32548 -0.32309 -0.32075 -0.31709 -0.31365 0.00668 0.04514 0.05038 0.06201 0.07856 0.09662 0.10738 0.11273 0.11498 0.13655 0.14480 0.14895 0.15162 0.16303 0.16449 0.16927 0.17604 0.18176 0.19699 0.20449 0.21312 0.22096 0.23183 0.23549 0.24103 0.24422 0.25408 0.26607 0.27088 0.27317 0.27377 0.28007 0.28324 0.28768 0.32335 0.33116 0.36907 0.39888 0.43212 0.44985 0.46733 0.49523 0.49985 0.51964 0.52699 0.54819 0.55827 0.56292 0.57418 0.58413 0.60116 0.60604 0.62477 0.64976 0.66203 0.66642 0.92129 0.93932 0.95583 0.96252 0.98225 0.99002 1.01366 1.02329 1.03184 1.03828 1.03979 1.05122 1.05898 1.07145 1.07951 1.08458 1.09582 1.10360 1.11989 1.12390 1.14997 1.21311 1.23417 1.25497 1.26319 1.26641 1.28703 1.29132 1.32419 1.32664 1.33728 1.36534 1.37652 1.38205 1.41312 1.42766 1.43096 1.44323 1.46139 1.47084 1.51224 1.54831 1.55366 1.60078 1.61706 1.62452 1.65385 1.67357 1.68392 1.70586 1.72195 1.74907 1.76091 1.80032 1.80321 1.83804 2.00956 2.03336 2.03985 2.04396 2.05362 2.24512 2.25411 2.28485 2.30388 2.31413 2.35119 2.36981 2.40645 2.44719 2.55752 2.56483 2.58659 2.60468 2.61154 2.67714 2.69958 2.70798 2.71710 2.74311 2.75520 2.77651 2.80675 2.82306 3.06302 3.07405 3.07835 3.08431 3.09746 3.11006 3.11684 3.13828 3.14194 3.15531 3.16940 3.18456 3.18937 3.20908 3.29182 3.29704 3.31417 3.31608 3.32684 3.36023 3.36424 3.68696 3.69637 3.70753 3.71353 3.72748 3.74891 3.76158 3.89989 3.90358 3.91567 3.92670 3.93074 3.93920 3.94681 4.99646 5.01418 5.01546 5.02907 5.03840 5.05522 5.07436 5.33141 5.37778 5.39287 5.41737 5.44599 5.47366 5.48987 5.63786 5.64867 5.66379 5.67075 5.69181 5.73166 5.73854 49.87126 49.88145 49.90003 49.90625 49.92901 49.93328 49.96759 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 -0.762928 0.373121 0.405830 0.312749 -0.697200 0.390899 -0.723513 0.375452 0.309357 0.339560 -0.729324 0.394237 -0.777028 0.402230 0.379990 -0.740065 0.345441 0.407862 -0.729050 0.404440 0.317941 -0.00000 5.7478 2.9479 -0.3826 6.4710 -53.0043 -42.4832 -48.6255 4.9288 -5.3841 9.2450 -4.9667 5.5545 -0.5878 4.9288 -5.3841 9.2450 17.0308 -11.7678 13.1337 20.5223 41.9522 10.7161 30.1961 14.0928 -26.2097 -7.0648 -986.6786 -467.1990 -428.7343 1.0808 -47.1998 37.9655 28.4677 -8.7450 56.4969 -237.1389 -176.6660 -140.0631 24.4037 -1.0390 16.1040 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3611768 RMSD=1.200e-09 PG=C01 [X(H14O7)] 0 -1.0261282156 1.7115748869 -0.6324445314 0 -0.7873212649 1.5251665477 0.2974731005 0 -0.1703173664 1.7828565835 -1.1055373854 0 2.117821767 2.0320671463 -1.6277720169 0 -1.9688625443 -1.4309182431 1.5677271397 0 -1.8452317172 -1.3896513036 0.5938405762 0 -1.4443319007 -0.962572064 -1.0998618114 0 -1.4091921032 0.0224376503 -1.0385698806 0 -1.5007077376 -2.226648985 1.8492641722 0 -2.0518213313 -1.1695217169 -1.8206318991 0 1.3828399735 1.5840104041 -2.063933293 0 1.4803300183 0.6339706988 -1.8207945161 0 1.3867412173 -1.0623739965 -1.2589918544 0 1.6301266936 -0.900510382 -0.3214866861 0 0.4139570808 -1.1535085359 -1.2490326602 0 -0.3844973165 0.7778081277 1.9475234927 0 -0.5485272317 1.2380381493 2.7798913186 0 -0.9869328353 -0.0028005484 1.9387713382 0 2.047351588 -0.4022155169 1.363180333 0 1.2137200707 0.0258883352 1.6578991118 0 2.1537114068 -1.1697648403 1.9383280822 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:-1.0261,1.7116,-.6324;-.7873,1.5252,.2975;-.1703,1.7829,-1.1055;2.1178,2.0321,-1.6278;-1.9689,-1.4309,1.5677;-1.8452,-1.3897,.5938;-1.4443,-.9626,-1.0999;-1.4092,.0224,-1.0386;-1.5007,-2.2266,1.8493;-2.0518,-1.1695,-1.8206;1.3828,1.584,-2.0639;1.4803,.634,-1.8208;1.3867,-1.0624,-1.259;1.6301,-.9005,-.3215;.414,-1.1535,-1.249;-.3845,.7778,1.9475;-.5485,1.238,2.7799;-.9869,-.0028,1.9388;2.0474,-.4022,1.3632;1.2137,.0259,1.6579;2.1537,-1.1698,1.9383; 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/ CONF54 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 35 390.0989557177 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) -0.0182673128 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.978020 0.000000 0.980464 1.554200 0.000000 3.313278 3.521842 2.360173 0.000000 3.950287 3.427539 4.550764 6.237345 0.000000 3.433993 3.114991 3.969639 5.687663 0.982569 0.000000 2.746714 2.927977 3.026636 4.683534 2.758716 1.792134 0.000000 1.779005 2.104739 2.153688 4.101902 3.036159 2.202019 0.987540 0.000000 4.679072 4.122268 5.155281 6.581808 0.965204 1.547692 3.209114 3.661468 0.000000 3.280938 3.653310 3.573228 5.260541 3.399439 2.433272 0.965081 1.563765 3.858676 0.000000 2.805095 3.207694 1.835854 0.964982 5.789012 5.130972 3.925228 3.359363 6.176495 4.408858 0.000000 2.975859 3.228549 2.134518 1.548653 5.257640 4.580925 3.409155 3.055354 5.526216 3.965940 0.985493 0.000000 3.729516 3.720819 3.247047 3.200944 4.402981 3.739752 2.837298 3.007099 4.399336 3.485776 2.766098 1.789404 0.000000 3.738365 3.480097 3.325176 3.247189 4.099169 3.627010 3.172068 3.256302 4.033972 3.984538 3.044686 2.150580 0.982014 0.000000 3.265384 3.318140 2.997367 3.632422 3.699854 2.925043 1.874019 2.179683 3.796974 2.531214 3.016091 2.158505 0.977095 1.550296 0.000000 2.817773 1.855661 3.221362 4.540650 2.744618 2.943481 3.665887 3.246127 3.206609 4.557528 4.457043 4.206957 4.099426 3.467545 3.819095 0.000000 3.477984 2.510352 3.941627 5.212235 3.257303 3.655819 4.549465 4.098667 3.711707 5.405650 5.226137 5.064333 5.034852 4.351835 4.783106 0.965170 0.000000 3.090594 2.251308 3.622602 5.147856 1.772394 2.113970 3.219265 3.007241 2.284180 4.077786 4.914818 4.541718 4.121009 3.572625 3.667249 0.986081 1.561846 0.000000 4.230474 3.589694 3.973306 3.857006 4.150909 4.088902 4.309574 4.230417 4.019149 5.246774 4.016438 3.396011 2.783523 1.805679 3.171132 2.765466 3.381729 3.114116 0.000000 3.619963 2.846535 3.555148 3.954464 3.501321 3.534566 3.955697 3.761732 3.532515 4.918632 4.038364 3.541490 3.118093 2.224765 3.237414 1.789850 2.415303 2.218690 0.982382 0.000000 5.002237 4.313320 4.835721 4.792712 4.147428 4.224635 4.713750 4.793490 3.805222 5.640593 4.918904 4.223495 3.289777 2.335252 3.631291 3.199317 3.715890 3.350441 0.965007 1.546548 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:-.4899,-1.3194,1.535;.0984,-.5445,1.6349;-1.3614,-.9465,1.2846;-3.1869,.5047,.9212;2.8197,-.4706,-.4476;2.0396,-.9783,-.7623;.4379,-1.7414,-1.0156;.0882,-1.7476,-.092;3.0419,.1276,-1.1717;.366,-2.6473,-1.3405;-2.8899,-.3077,.4934;-2.4163,-.0122,-.3187;-1.3208,.3846,-1.6767;-.8615,1.1425,-1.2536;-.7008,-.3644,-1.5805;1.3122,.8443,1.4315;1.8264,1.1966,2.1685;1.9593,.4238,.8177;-.1025,2.4735,-.2982;.4405,1.9716,.3485;.5325,2.9678,-.8309; 1.3253159 0.9651343 0.8631614 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 1.49D-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 -535.366669943961 -535.380432529433 -0.013762585472 -535.380498008042 -0.000065478609 -535.380510610331 -0.000012602289 -535.380517403800 -0.000006793469 -535.380517452950 -0.000000049150 -535.380517462904 -0.000000009955 -535.380517463211 -0.000000000307 -535.380517463 8 5.334637685139e+02 -2.046039958010e+03 5.871063810857e+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. PT546.500S Mon Apr 24 15:38:25 2023 -19.13078 -19.12980 -19.12564 -19.12348 -19.12093 -19.11387 -19.11249 -1.02803 -1.01835 -1.01433 -1.00853 -1.00568 -0.99567 -0.99003 -0.54688 -0.53841 -0.53107 -0.52907 -0.52748 -0.52013 -0.51874 -0.43349 -0.42213 -0.41064 -0.39940 -0.39428 -0.39092 -0.37464 -0.33040 -0.32886 -0.32571 -0.32335 -0.32092 -0.31730 -0.31384 0.00568 0.04396 0.04851 0.06011 0.07682 0.09519 0.10554 0.11191 0.11423 0.13559 0.14356 0.14759 0.14990 0.16136 0.16297 0.16707 0.17316 0.18005 0.19445 0.20135 0.20940 0.21694 0.22709 0.23145 0.23719 0.24124 0.24979 0.26230 0.26747 0.27013 0.27211 0.27765 0.28029 0.28599 0.31085 0.32372 0.35168 0.37443 0.41964 0.43617 0.45690 0.47456 0.47917 0.49302 0.49473 0.50204 0.51371 0.52701 0.53274 0.53878 0.55376 0.55766 0.57135 0.58045 0.58843 0.60045 0.62040 0.63071 0.64118 0.65732 0.67322 0.68136 0.69798 0.70236 0.72579 0.72810 0.74606 0.75562 0.76277 0.78330 0.80106 0.81339 0.83523 0.84717 0.85684 0.87138 0.87827 0.89276 0.89994 0.90715 0.91195 0.92182 0.92612 0.93059 0.94265 0.95662 0.95988 0.96890 0.98449 0.98998 1.00749 1.01648 1.01852 1.02642 1.03976 1.04666 1.05889 1.06136 1.07344 1.08175 1.08712 1.09806 1.11271 1.12167 1.12662 1.13242 1.14373 1.18062 1.18205 1.19280 1.20168 1.23974 1.24372 1.26946 1.27591 1.28754 1.30394 1.31027 1.31652 1.33188 1.35525 1.36622 1.38208 1.38606 1.41376 1.42229 1.45253 1.46980 1.49052 1.51002 1.52148 1.53256 1.54772 1.55373 1.56267 1.56782 1.58483 1.60825 1.63759 1.64523 1.64941 1.68216 1.72219 1.76814 1.78042 1.81218 1.84731 1.84960 1.90983 1.93116 2.00842 2.05882 2.16660 2.17190 2.18682 2.19414 2.22585 2.23772 2.25730 2.32615 2.35764 2.70678 2.70905 2.72698 2.73458 2.74118 2.74929 2.77287 2.79203 2.81016 2.83904 2.85620 2.86914 2.95466 2.97844 3.08420 3.10007 3.11624 3.14087 3.14482 3.16299 3.20392 3.22059 3.24051 3.24856 3.28061 3.28796 3.30381 3.31290 3.32414 3.35048 3.37562 3.40050 3.40639 3.42162 3.43613 3.44242 3.45780 3.46316 3.48270 3.48394 3.50094 3.50753 3.53340 3.54002 3.55542 3.55721 3.57171 3.60148 3.63645 3.77444 3.78499 3.82019 3.84031 3.85008 3.91333 3.93265 4.01393 4.02012 4.03568 4.04351 4.06588 4.11631 4.15436 4.16910 4.18503 4.19410 4.20111 4.22145 4.24960 4.25975 4.30163 4.31656 4.34388 4.35538 4.37017 4.38514 4.40951 4.62780 4.64147 4.64897 4.65448 4.65769 4.74644 4.76277 4.83884 4.84572 4.86169 4.86794 4.88136 4.89421 4.91396 5.02074 5.02606 5.03916 5.04600 5.05638 5.12736 5.14137 5.15192 5.18299 5.19097 5.21379 5.21823 5.23909 5.24443 5.27078 5.28229 5.29080 5.30158 5.30953 5.31220 5.31975 5.35543 5.36328 5.36918 5.37629 5.39080 5.39736 5.40336 5.42429 5.43049 5.44076 5.45320 5.45452 5.55887 5.56879 5.58159 5.58965 5.59462 5.59717 5.60682 5.60987 5.62408 5.65147 5.67328 5.69494 5.70566 5.72917 5.74382 5.75321 5.78331 5.79320 5.84825 5.86767 5.89207 5.90984 5.92456 6.93004 6.94210 6.95344 6.96230 6.98306 6.98853 7.00152 7.00803 7.02657 7.03978 7.07527 7.08693 7.10912 7.16360 14.35342 14.36219 14.36649 14.37523 14.37841 14.38303 14.38835 14.39283 14.40011 14.40118 14.40590 14.40882 14.43573 14.44168 14.45507 14.45783 14.47174 14.48005 14.49035 14.50245 14.51827 14.66667 14.67022 14.67760 14.68087 14.69052 14.71393 14.72289 15.05195 15.05731 15.06535 15.06729 15.07339 15.07864 15.08377 50.00883 50.01121 50.01457 50.03404 50.03897 50.06911 50.08146 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 -0.850779 0.413984 0.439894 0.285879 -0.764275 0.466437 -0.731843 0.441246 0.285810 0.297903 -0.768911 0.467652 -0.843702 0.448623 0.399426 -0.741336 0.303122 0.464168 -0.770012 0.465275 0.291438 -0.00000 5.5401 2.7667 -0.3391 6.2018 -52.1316 -42.0199 -48.0621 4.7750 -5.0662 8.9058 -4.7270 5.3846 -0.6576 4.7750 -5.0662 8.9058 16.8114 -11.8699 12.6979 19.3273 40.1942 10.7699 29.0404 13.5175 -25.4458 -6.7222 -972.1611 -464.2964 -424.5099 2.2768 -45.8758 36.0126 26.5385 -6.4516 54.9159 -235.0965 -175.4750 -138.0349 22.8780 -1.4099 16.1251 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3805175 RMSD=8.610e-09 Dipole=-0.4194636,-1.0260376,2.1736517 Quadrupole=-4.8122444,1.0382056,3.7740389,4.8483414,6.3789521,1.225867 PG=C01 [X(H14O7)] 0 -1.0261282156 1.7115748869 -0.6324445314 0 -0.7873212649 1.5251665477 0.2974731005 0 -0.1703173664 1.7828565835 -1.1055373854 0 2.117821767 2.0320671463 -1.6277720169 0 -1.9688625443 -1.4309182431 1.5677271397 0 -1.8452317172 -1.3896513036 0.5938405762 0 -1.4443319007 -0.962572064 -1.0998618114 0 -1.4091921032 0.0224376503 -1.0385698806 0 -1.5007077376 -2.226648985 1.8492641722 0 -2.0518213313 -1.1695217169 -1.8206318991 0 1.3828399735 1.5840104041 -2.063933293 0 1.4803300183 0.6339706988 -1.8207945161 0 1.3867412173 -1.0623739965 -1.2589918544 0 1.6301266936 -0.900510382 -0.3214866861 0 0.4139570808 -1.1535085359 -1.2490326602 0 -0.3844973165 0.7778081277 1.9475234927 0 -0.5485272317 1.2380381493 2.7798913186 0 -0.9869328353 -0.0028005484 1.9387713382 0 2.047351588 -0.4022155169 1.363180333 0 1.2137200707 0.0258883352 1.6578991118 0 2.1537114068 -1.1697648403 1.9383280822