Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF13 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5636,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071421/Gau-16965.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071421/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/water/CONF1 #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/ CONF13 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 1 1 1 16 1 16 1 1 1 16 1 16 1 1 16 1 1 16 1 1 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 0 1 1 1 0 1 0 1 1 1 0 1 0 1 1 0 1 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 5 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 20 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9621 0.9793 1.8154 1.7858 0.9626 0.9873 0.9622 1.8993 1.7149 0.962 0.9918 1.7741 1.8114 1.6882 0.9794 0.9772 0.9618 1.8501 0.9788 0.9791 1.8513 0.9726 0.9767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 3 6 6 9 8 8 8 10 10 12 4 4 6 14 14 15 10 10 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 18 18 6 9 20 9 20 20 10 12 14 12 14 14 6 12 12 15 21 21 17 18 18 20 21 21 104.2157 102.1273 92.968 100.701 118.37 100.9378 105.8583 101.7123 125.5296 106.7367 126.2098 121.6545 110.5508 100.3166 88.0478 103.3131 104.0564 100.8953 104.4493 93.9138 103.4533 95.769 101.1603 103.5774 92.3719 95.7443 104.0526 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 5 7 7 7 16 1 5 13 1 5 7 7 7 16 1 5 13 3 6 10 12 14 17 18 20 21 3 6 10 12 14 17 18 20 21 5 11 16 11 13 19 16 19 19 5 11 16 11 13 19 16 19 19 7 2 5 1 4 3 4 7 6 7 2 5 1 4 3 4 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 169.7886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2968 172.5414 178.0577 175.2733 171.8785 170.7232 167.3177 175.8389 184.5378 184.7519 186.1902 169.3841 168.4765 190.1617 176.1717 186.0043 172.7444 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 18 18 18 2 2 3 3 3 3 9 9 20 20 3 3 6 6 9 9 8 8 10 10 14 14 8 8 10 10 12 12 8 8 12 12 14 14 14 14 15 15 10 10 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 9 20 6 9 20 10 17 10 17 4 12 4 12 4 12 17 21 17 21 17 21 4 6 4 6 4 6 15 21 15 21 15 21 17 18 17 18 17 18 17 20 17 20 20 21 20 21 -22.2624 93.0455 -125.5249 79.2564 -165.4357 -24.0061 34.9184 131.9724 -69.5341 27.5198 -161.4509 -54.4639 74.4161 -178.5969 -58.8305 48.1565 21.0071 115.6529 -81.1919 13.4539 158.7567 -106.5975 -105.0872 150.1156 121.977 17.1798 22.7628 -82.0344 -41.7532 -144.7353 75.0715 -27.9106 -174.6838 82.3341 149.6616 -106.0085 -67.6283 36.7016 22.0003 126.3302 24.1676 -68.407 -81.0129 -173.5875 79.407 -24.6139 -21.7568 -125.7776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 245 A 238 A 364 245 395.0715418315 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= 2.59D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 26 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00102 0.00141 0.00214 0.00329 0.00391 0.00483 0.00507 0.00542 0.00831 0.00934 0.01067 0.01261 0.01454 0.01752 0.02760 0.03235 0.03681 0.03848 0.04014 0.04310 0.04443 0.04596 0.04724 0.04903 0.04996 0.05465 0.05545 0.05655 0.05868 0.05895 0.06176 0.06418 0.06570 0.06728 0.06868 0.06972 0.07319 0.07473 0.07815 0.08130 0.09633 0.10055 0.10947 0.45062 0.45213 0.47437 0.47727 0.49811 0.49953 0.50244 0.50902 0.53163 0.54976 0.55052 0.55100 0.55263 0.64269 -8.28221869e-08 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82379 1.85572 3.48355 3.40014 1.82436 1.86614 1.82364 3.52083 3.31021 1.82297 1.86931 3.36971 3.43369 3.30615 1.85634 1.85209 1.82407 3.49770 1.85418 1.85228 3.51526 1.84722 1.85100 1.83230 1.92502 1.63029 1.81158 2.10541 1.74467 1.85337 1.74339 2.14919 1.86726 2.16314 2.20201 1.91585 1.79013 1.47546 1.89179 1.82897 1.79430 1.83346 1.65575 1.89759 1.66005 1.79764 1.80637 1.61337 1.69183 1.82519 2.99218 3.05121 2.97949 3.07616 3.02527 2.99145 3.00175 2.95123 3.07878 3.25768 3.26699 3.28049 3.04596 2.91862 3.31341 3.02001 3.23065 3.00844 -0.60975 1.48870 -2.38566 1.31321 -2.87153 -0.46270 0.69869 2.38594 -1.15265 0.53460 -2.90387 -0.98880 1.12940 3.04447 -1.13422 0.78085 0.38092 2.05772 -1.45244 0.22436 2.78452 -1.82186 -1.77728 2.55450 2.26806 0.31665 0.50335 -1.44806 -0.72318 -2.62080 1.41748 -0.48014 -2.96667 1.41889 2.71645 -1.75030 -1.13465 0.68178 0.36627 2.18270 0.38999 -1.23176 -1.47253 -3.09427 1.41950 -0.40504 -0.37786 -2.20241 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -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 0.00002 0.00005 -0.00026 -0.00040 0.00002 -0.00001 0.00001 -0.00027 0.00025 0.00001 0.00003 0.00008 0.00021 -0.00015 0.00003 -0.00000 0.00002 0.00048 0.00003 0.00003 -0.00020 0.00002 -0.00003 -0.00003 -0.00043 -0.00002 -0.00016 0.00016 0.00044 -0.00000 -0.00012 -0.00037 -0.00004 -0.00060 0.00053 0.00008 0.00018 -0.00002 0.00025 -0.00006 -0.00001 -0.00012 -0.00008 -0.00022 -0.00002 -0.00002 0.00003 -0.00002 0.00015 0.00004 -0.00017 0.00007 -0.00012 -0.00005 0.00035 0.00009 -0.00020 0.00011 0.00004 -0.00005 0.00018 0.00017 -0.00006 -0.00001 -0.00014 0.00041 0.00036 -0.00031 0.00109 0.00104 0.00114 0.00060 0.00055 0.00065 -0.00072 -0.00074 -0.00062 -0.00063 0.00002 -0.00000 -0.00014 -0.00017 0.00041 0.00038 -0.00030 -0.00020 -0.00019 -0.00009 0.00001 0.00011 -0.00052 -0.00076 0.00006 -0.00018 -0.00012 -0.00036 -0.00107 -0.00076 -0.00063 -0.00032 -0.00055 -0.00025 0.00093 0.00094 0.00016 0.00017 0.00016 0.00016 0.00039 0.00042 0.00062 0.00064 -0.00008 -0.00013 -0.00008 -0.00012 -0.00000 -0.00001 -0.00000 0.00012 -0.00001 -0.00000 -0.00000 -0.00012 0.00005 -0.00000 -0.00001 0.00028 0.00032 0.00003 -0.00003 -0.00003 -0.00000 0.00018 0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 0.00007 0.00007 0.00003 0.00013 0.00011 -0.00002 -0.00023 -0.00008 0.00003 -0.00018 0.00014 0.00007 0.00001 -0.00005 0.00013 0.00001 0.00000 0.00003 -0.00003 0.00008 -0.00011 0.00014 -0.00000 0.00005 -0.00007 0.00003 0.00015 -0.00013 -0.00010 0.00005 -0.00020 0.00004 -0.00002 0.00009 -0.00003 0.00032 -0.00005 -0.00031 -0.00004 -0.00026 0.00004 -0.00005 0.00013 0.00032 -0.00021 -0.00003 -0.00000 -0.00012 0.00006 0.00009 0.00035 0.00025 0.00029 0.00019 0.00002 0.00008 -0.00011 -0.00004 0.00009 0.00016 -0.00020 -0.00027 -0.00021 -0.00028 0.00001 -0.00006 -0.00011 -0.00025 -0.00008 -0.00022 -0.00007 -0.00021 -0.00017 -0.00019 0.00002 0.00000 0.00008 0.00007 0.00039 0.00038 0.00009 0.00008 0.00008 0.00007 -0.00017 -0.00025 -0.00025 -0.00033 0.00010 0.00006 -0.00003 -0.00006 0.00001 0.00003 -0.00026 -0.00027 0.00001 -0.00001 0.00001 -0.00038 0.00030 0.00001 0.00002 0.00036 0.00052 -0.00011 -0.00001 -0.00003 0.00002 0.00066 0.00003 0.00003 -0.00016 0.00003 -0.00004 -0.00000 -0.00037 0.00005 -0.00014 0.00029 0.00055 -0.00002 -0.00035 -0.00045 -0.00001 -0.00078 0.00067 0.00015 0.00019 -0.00008 0.00038 -0.00005 -0.00001 -0.00009 -0.00011 -0.00015 -0.00013 0.00013 0.00002 0.00003 0.00008 0.00007 -0.00002 -0.00006 -0.00022 0.00000 0.00015 0.00013 -0.00022 0.00019 0.00001 0.00027 0.00013 -0.00013 -0.00010 -0.00027 -0.00011 0.00036 0.00050 0.00000 0.00088 0.00101 0.00114 0.00048 0.00061 0.00074 -0.00037 -0.00049 -0.00033 -0.00044 0.00004 0.00008 -0.00025 -0.00021 0.00050 0.00054 -0.00050 -0.00047 -0.00040 -0.00037 0.00002 0.00005 -0.00063 -0.00101 -0.00002 -0.00040 -0.00019 -0.00057 -0.00124 -0.00095 -0.00061 -0.00032 -0.00047 -0.00018 0.00132 0.00132 0.00025 0.00024 0.00024 0.00023 0.00022 0.00016 0.00037 0.00032 0.00001 -0.00006 -0.00011 -0.00018 1.82381 1.85575 3.48328 3.39987 1.82438 1.86613 1.82365 3.52044 3.31051 1.82298 1.86933 3.37008 3.43421 3.30604 1.85633 1.85206 1.82408 3.49836 1.85421 1.85232 3.51510 1.84725 1.85096 1.83230 1.92465 1.63035 1.81145 2.10570 1.74523 1.85335 1.74304 2.14873 1.86725 2.16236 2.20268 1.91600 1.79032 1.47538 1.89218 1.82893 1.79429 1.83338 1.65564 1.89744 1.65991 1.79776 1.80640 1.61340 1.69191 1.82526 2.99217 3.05115 2.97927 3.07616 3.02542 2.99158 3.00152 2.95142 3.07879 3.25795 3.26712 3.28036 3.04586 2.91835 3.31330 3.02037 3.23115 3.00845 -0.60887 1.48970 -2.38452 1.31369 -2.87092 -0.46196 0.69832 2.38546 -1.15298 0.53415 -2.90383 -0.98872 1.12915 3.04426 -1.13372 0.78139 0.38042 2.05725 -1.45284 0.22399 2.78454 -1.82181 -1.77791 2.55349 2.26803 0.31625 0.50316 -1.44862 -0.72442 -2.62175 1.41687 -0.48046 -2.96714 1.41871 2.71777 -1.74899 -1.13440 0.68203 0.36650 2.18293 0.39021 -1.23159 -1.47216 -3.09396 1.41952 -0.40511 -0.37797 -2.20259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.001575 0.000420 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.082502e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 5 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 20 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9651 0.982 1.8434 1.7993 0.9654 0.9875 0.965 1.8631 1.7517 0.9647 0.9892 1.7832 1.817 1.7495 0.9823 0.9801 0.9653 1.8509 0.9812 0.9802 1.8602 0.9775 0.9795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 3 6 6 9 8 8 8 10 10 12 4 4 6 14 14 15 10 10 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 18 18 6 9 20 9 20 20 10 12 14 12 14 14 6 12 12 15 21 21 17 18 18 20 21 21 104.9833 110.2954 93.409 103.7959 120.631 99.9625 106.1904 99.889 123.1393 106.9863 123.9388 126.1657 109.7701 102.5669 84.5377 108.3918 104.7924 102.8057 105.0498 94.8674 108.7239 95.1136 102.997 103.4975 92.4394 96.9346 104.5755 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 1 5 7 7 7 16 1 5 13 1 5 7 7 7 16 1 5 3 6 10 12 14 17 18 20 21 3 6 10 12 14 17 18 20 5 11 16 11 13 19 16 19 19 5 11 16 11 13 19 16 19 7 2 5 1 4 3 4 7 6 7 2 5 1 4 3 4 7 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 171.4394 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 174.8214 170.7124 176.2507 173.3352 171.3973 171.9875 169.0932 176.401 186.6514 187.185 187.9583 174.5206 167.2246 189.8442 173.0341 185.1026 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2 2 2 18 18 18 2 2 3 3 3 3 9 9 20 20 3 3 6 6 9 9 8 8 10 10 14 14 8 8 10 10 12 12 8 8 12 12 14 14 14 14 15 15 10 10 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 5 5 5 5 5 5 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 6 9 20 6 9 20 10 17 10 17 4 12 4 12 4 12 17 21 17 21 17 21 4 6 4 6 4 6 15 21 15 21 15 21 17 18 17 18 17 18 17 20 17 20 20 21 20 -34.9361 85.296 -136.6884 75.2414 -164.5264 -26.5108 40.0321 136.7044 -66.042 30.6303 -166.3795 -56.6541 64.7097 174.435 -64.9861 44.7392 21.825 117.8987 -83.2188 12.8549 159.5415 -104.3849 -101.8305 146.3623 129.95 18.1428 28.8397 -82.9675 -41.4352 -150.1608 81.2156 -27.51 -169.9778 81.2966 155.6411 -100.2849 -65.0108 39.0632 20.9855 125.0595 22.3447 -70.5744 -84.3697 -177.2889 81.3315 -23.2073 -21.65 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0190192740 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:-2.5981,1.1893,.5011;-2.77,1.2779,-.4414;-1.7089,1.5816,.6213;1.7271,1.2888,-1.7032;.0263,1.9765,.7699;.3297,1.8212,-.1568;-.0371,-1.2208,-1.5913;-.3682,-1.8093,-2.2766;.2727,2.8829,.9788;-.6442,-1.3186,-.8132;.7719,1.3942,-1.7577;.4335,.4764,-1.8047;2.3543,-1.5158,-.2168;1.5637,-1.4995,-.7908;2.4716,-2.4446,.0039;-1.4737,-1.3536,.6568;-.6975,-1.1389,1.213;-1.9678,-.5092,.6158;.87,-.4815,1.9465;.6747,.425,1.653;1.4586,-.8342,1.2515; 0.000000 0.962137 0.000000 0.979259 1.532124 0.000000 4.855549 4.670829 4.158748 0.000000 2.753089 3.126471 1.785812 3.079240 0.000000 3.066617 3.159837 2.195167 2.151194 0.987338 0.000000 4.092115 3.877444 3.942543 3.069712 3.975158 3.383222 0.000000 4.656136 4.320579 4.657558 3.783738 4.875279 4.261535 0.962010 0.000000 3.367157 3.721693 2.397492 3.442312 0.962216 1.555605 4.851957 5.746657 0.000000 3.440109 3.376207 3.406164 3.635053 3.716596 3.352231 0.991751 1.567970 4.658745 0.000000 4.062137 3.780384 3.442225 0.962603 2.698804 1.714874 2.742398 3.439661 3.154931 3.202624 0.000000 3.874990 3.572620 3.420027 1.530904 3.007388 2.129509 1.774149 2.467705 3.683015 2.316567 0.979351 0.000000 5.688575 5.840765 5.177490 3.235521 4.311561 3.903650 2.774047 3.426474 5.011122 3.063666 3.653386 3.190606 0.000000 5.120455 5.159172 4.711353 2.938373 4.108749 3.598871 1.811361 2.456716 4.899335 2.215407 3.152148 2.491924 0.977174 0.000000 6.257358 6.444388 5.836794 4.172156 5.110029 4.776063 3.214981 3.697105 5.845330 3.412347 4.552970 3.994666 0.961846 1.532666 0.000000 2.784770 3.132291 2.944828 4.774670 3.654145 3.740840 2.671219 3.167754 4.593662 1.688249 4.292267 3.611866 3.929863 3.367869 4.145153 0.000000 3.088629 3.587922 2.962117 4.502932 3.228933 3.419582 2.882112 3.568573 4.143775 2.034790 4.171434 3.604800 3.391170 3.042651 3.634529 0.978772 0.000000 1.815367 2.226016 2.106799 4.718376 3.190481 3.362494 3.017464 3.551735 4.081422 2.109224 4.094228 3.549165 4.515230 3.928132 4.881418 0.979147 1.538405 0.000000 4.111953 4.695423 3.558527 4.145960 2.852694 3.165127 3.726322 4.596790 3.551358 3.257216 4.153238 3.896096 2.820158 3.001727 3.192630 2.813719 1.851281 3.134380 0.000000 3.552744 4.120649 2.843168 3.621824 1.899301 2.311607 3.706827 4.639046 2.580167 3.295671 3.547067 3.466434 3.175564 3.235117 3.766043 2.961697 2.126569 2.988500 0.972636 0.000000 4.595074 5.020793 4.033180 3.648206 3.191157 3.210738 3.235457 4.090869 3.911203 2.986563 3.806978 3.479777 1.850101 2.150474 2.275091 3.036828 2.177887 3.500001 0.976726 1.536671 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:-2.8282,-.4038,-.4948;-2.8013,.1478,-1.2826;-2.3948,.1401,.1946;.9717,2.5753,.0168;-1.3119,.9855,1.3356;-.7759,1.53,.7103;1.05,.0458,-1.7206;1.2931,-.0996,-2.64;-1.7001,1.607,1.9592;.4601,-.7072,-1.4587;.1797,2.3262,-.4703;.4666,1.5672,-1.0187;2.7717,-.078,.4509;2.2772,-.0255,-.3902;3.3588,-.8314,.3376;-.4955,-1.9036,-.7476;-.1439,-1.785,.1581;-1.3663,-1.457,-.7164;.5225,-1.1562,1.7668;-.0957,-.4053,1.7757;1.344,-.7827,1.3931; 1.3540833 0.9851492 0.9167950 -19.12755 -19.12688 -19.12649 -19.12357 -19.12280 -19.11411 -19.11279 -1.03054 -1.02076 -1.01707 -1.01262 -1.00495 -1.00181 -0.99123 -0.54520 -0.54030 -0.53176 -0.53001 -0.52829 -0.52252 -0.52139 -0.43252 -0.42632 -0.41163 -0.40284 -0.39776 -0.39118 -0.37498 -0.32893 -0.32762 -0.32454 -0.32301 -0.32277 -0.31811 -0.31224 0.00679 0.04458 0.05495 0.06042 0.08077 0.09087 0.10818 0.11191 0.11773 0.13933 0.14806 0.15199 0.15418 0.16099 0.16383 0.17362 0.18077 0.18916 0.20353 0.21237 0.21509 0.21759 0.22720 0.23154 0.24148 0.24661 0.26126 0.26805 0.26977 0.27662 0.27839 0.28153 0.28957 0.29256 0.30277 0.35614 0.38609 0.39480 0.43297 0.45967 0.46566 0.47954 0.51797 0.52355 0.53164 0.54451 0.54819 0.56053 0.57232 0.59057 0.60399 0.61907 0.63886 0.64167 0.64946 0.68739 0.89589 0.93199 0.94113 0.96942 0.97591 0.98442 1.01012 1.01949 1.02816 1.03442 1.05223 1.06173 1.06780 1.07440 1.08131 1.09015 1.09344 1.09896 1.10585 1.11767 1.14038 1.21667 1.23259 1.25513 1.26493 1.27195 1.28604 1.31773 1.32170 1.34537 1.35547 1.37742 1.39888 1.39940 1.42434 1.44821 1.45303 1.46121 1.47675 1.51181 1.53947 1.54810 1.57367 1.58175 1.59946 1.62139 1.63493 1.65214 1.68355 1.69739 1.74493 1.74851 1.76740 1.79140 1.81681 1.82894 2.02062 2.03521 2.03992 2.05987 2.06319 2.23131 2.25690 2.28533 2.31092 2.34137 2.36220 2.38559 2.42692 2.48281 2.55562 2.57281 2.60558 2.62885 2.64747 2.67465 2.70125 2.71638 2.73714 2.74818 2.76036 2.79381 2.83155 2.85933 3.06523 3.06927 3.08536 3.09958 3.10664 3.11681 3.12651 3.14201 3.14965 3.16158 3.18105 3.18566 3.19291 3.21988 3.29994 3.31682 3.32749 3.33178 3.34870 3.35834 3.37039 3.68315 3.68874 3.71419 3.72389 3.74103 3.75595 3.79790 3.90004 3.90504 3.91270 3.92449 3.93945 3.94529 3.96344 5.00526 5.00696 5.02033 5.03411 5.04026 5.04082 5.06254 5.35066 5.37538 5.41021 5.41708 5.47877 5.48459 5.49729 5.63819 5.66419 5.67556 5.68581 5.68753 5.73980 5.75934 49.88114 49.89006 49.89926 49.91904 49.93338 49.93873 49.98924 1-A. 2.4020 4.5777 -2.9122 5.9335 -47.4295 -56.4297 -42.9610 -10.0732 -7.2021 7.4019 1.5106 -7.4896 5.9791 -10.0732 -7.2021 7.4019 41.2257 25.2690 -36.6821 13.0466 2.6367 -10.9616 -8.7872 19.0715 17.9146 -1.6464 -893.9068 -595.2117 -365.9970 -128.8559 -19.4100 -2.7372 37.4066 -56.4037 50.2201 -195.9571 -166.0457 -172.5344 -1.8063 -20.5569 -17.5427 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; 0.000000 0.965110 0.000000 0.982004 1.544611 0.000000 5.026699 4.979770 4.299433 0.000000 2.770022 3.199190 1.799276 3.192507 0.000000 3.143039 3.334836 2.249445 2.251124 0.987518 0.000000 4.264731 4.251943 4.077564 3.149744 4.074800 3.489998 0.000000 4.810472 4.665774 4.764730 3.818486 4.949238 4.337044 0.964674 0.000000 3.407982 3.791527 2.436809 3.551916 0.965028 1.561381 4.957090 5.827107 0.000000 3.588769 3.703894 3.528371 3.723416 3.815676 3.451609 0.989198 1.570562 4.761992 0.000000 4.184767 4.057897 3.524747 0.965411 2.731954 1.751689 2.761269 3.421261 3.216791 3.207645 0.000000 4.041656 3.936026 3.537421 1.543133 3.055192 2.190019 1.783176 2.455829 3.750273 2.313333 0.982332 0.000000 5.763099 6.099395 5.230667 3.254313 4.336950 3.909958 2.777450 3.488471 5.006051 3.098474 3.579287 3.079292 0.000000 5.245709 5.476427 4.813668 3.002268 4.187283 3.667384 1.817028 2.510173 4.960321 2.249946 3.125986 2.421663 0.980086 0.000000 6.408001 6.779505 5.958640 4.184583 5.182108 4.821045 3.257585 3.812838 5.874995 3.513723 4.497838 3.914255 0.965255 1.543883 0.000000 2.812631 3.295708 2.975329 4.879122 3.691376 3.788469 2.724670 3.246877 4.632770 1.749541 4.295809 3.622684 3.987657 3.435170 4.300110 0.000000 3.091363 3.723464 2.975198 4.590363 3.251591 3.440172 2.910011 3.628564 4.158600 2.080778 4.144261 3.571347 3.428214 3.088934 3.767321 0.981189 0.000000 1.843413 2.358772 2.139577 4.834343 3.230328 3.418730 3.097088 3.631433 4.132781 2.189295 4.121751 3.597694 4.570287 4.004664 5.026571 0.980186 1.540275 0.000000 4.078174 4.783740 3.533026 4.192625 2.826518 3.117847 3.732566 4.637629 3.496269 3.292372 4.073862 3.799692 2.823664 3.021089 3.272508 2.824783 1.860198 3.136992 0.000000 3.508870 4.180213 2.805104 3.681923 1.863141 2.253541 3.733578 4.677233 2.523569 3.343376 3.479591 3.391693 3.193218 3.278120 3.848052 2.971846 2.137907 2.988359 0.977508 0.000000 4.604302 5.177270 4.038460 3.682908 3.181877 3.175801 3.240000 4.139412 3.868765 3.024767 3.719176 3.367116 1.850906 2.166626 2.346186 3.071150 2.204484 3.526378 0.979506 1.548180 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:-2.9031,-.3821,-.4661;-3.0412,.0763,-1.3042;-2.4376,.2674,.1047;1.1628,2.5716,-.3568;-1.3264,1.2392,1.1334;-.7221,1.6722,.4834;1.1773,-.2765,-1.7017;1.3999,-.4995,-2.6134;-1.6681,1.9456,1.6951;.5177,-.946,-1.3932;.3768,2.1984,-.7751;.6803,1.3506,-1.1677;2.7584,-.107,.5756;2.3366,-.1911,-.3051;3.3966,-.8299,.6179;-.5887,-1.9795,-.5164;-.2524,-1.7339,.372;-1.4392,-1.4966,-.5806;.3843,-.8777,1.8958;-.2062,-.1103,1.7621;1.2444,-.595,1.5219; 1.3591238 0.9552277 0.8957957 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= 2.82D-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 9.45020003e-01 1.80102088e+00 -1.14575728e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 1 1 1 8 1 8 1 1 1 8 1 8 1 1 8 1 1 8 1 1 -0.002203560 -0.001174479 0.001888183 -0.001821189 0.000630191 -0.003091755 0.003086201 0.001224104 0.000875239 0.003477839 0.000424008 -0.000559825 -0.001016457 -0.002316080 0.002033001 0.000473304 0.000438293 -0.001196188 0.001732084 0.001164910 -0.000159215 -0.000813736 -0.001478198 -0.002244963 0.000663821 0.002600011 0.001126589 -0.000592536 -0.000438025 0.000180068 -0.001324075 0.002059404 -0.000717338 -0.000887947 -0.003182798 0.000042249 0.001525153 0.002245075 0.001207975 -0.002709397 0.000712807 -0.002272510 0.001451378 -0.003305829 0.000835695 -0.001371678 -0.002406433 0.000332918 0.001777966 0.000168598 0.001550178 -0.001298668 0.001474293 0.000225403 -0.000628853 -0.001517074 0.002441647 -0.001391452 0.003702245 -0.000905849 0.001871800 -0.001025024 -0.001591503 0.003702245 0.001707317 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.361317217469 -535.361317878042 -0.000000660573 -535.361317882162 -0.000000004120 -535.361317884327 -0.000000002165 -535.361317884650 -0.000000000323 -535.361317884657 -0.000000000007 -535.361317885 6 5.335108288741e+02 -2.049726234059e+03 5.888490714250e+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) PT6515.700S Mon Apr 24 15:28:12 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 -0.716705 0.309654 0.406573 0.303462 -0.771433 0.430845 -0.778453 0.346251 0.342901 0.420179 -0.684828 0.393531 -0.729990 0.409933 0.317170 -0.760207 0.351391 0.399047 -0.754649 0.370771 0.394556 -0.00000 -19.13032 -19.12928 -19.12600 -19.12418 -19.12296 -19.11397 -19.11179 -1.02856 -1.02023 -1.01409 -1.01113 -1.00368 -1.00111 -0.98983 -0.54626 -0.54156 -0.53123 -0.53057 -0.52842 -0.52111 -0.51903 -0.42964 -0.42660 -0.41161 -0.40029 -0.39455 -0.39014 -0.37382 -0.33053 -0.32829 -0.32420 -0.32305 -0.32296 -0.31767 -0.31116 0.00671 0.04334 0.05459 0.06037 0.07956 0.08972 0.10868 0.11214 0.11804 0.13730 0.14869 0.14921 0.15340 0.15919 0.16378 0.17087 0.17912 0.18875 0.20189 0.20831 0.21239 0.21692 0.22460 0.23239 0.23935 0.24522 0.25975 0.26758 0.26868 0.27521 0.27670 0.27985 0.28553 0.28756 0.30160 0.34034 0.37252 0.38328 0.42658 0.45408 0.46540 0.47862 0.50895 0.51589 0.53358 0.54172 0.54408 0.55583 0.57423 0.59270 0.59950 0.61853 0.62851 0.63473 0.64418 0.68101 0.90381 0.93647 0.94796 0.97170 0.97589 0.99021 1.00978 1.01464 1.02944 1.03507 1.05657 1.05694 1.06564 1.06927 1.07719 1.08408 1.09200 1.09456 1.09708 1.11223 1.13333 1.22618 1.23026 1.25840 1.26588 1.27440 1.28182 1.30580 1.31592 1.34199 1.34634 1.37060 1.38425 1.39726 1.42166 1.43405 1.44554 1.45143 1.47631 1.51408 1.53241 1.54693 1.57497 1.58606 1.59950 1.61937 1.62427 1.66657 1.67412 1.69799 1.73068 1.75032 1.75990 1.78800 1.81129 1.83180 2.01991 2.03008 2.03797 2.05180 2.05545 2.21346 2.25915 2.26477 2.30540 2.32464 2.35056 2.37056 2.40801 2.45557 2.53985 2.55951 2.57920 2.58781 2.61630 2.67329 2.69129 2.70460 2.72597 2.73561 2.75764 2.78028 2.81063 2.83939 3.06761 3.06993 3.08110 3.09454 3.10810 3.11118 3.12657 3.13598 3.14640 3.14807 3.17132 3.18274 3.18862 3.21351 3.29228 3.30537 3.31661 3.32727 3.33638 3.35519 3.36558 3.68622 3.69702 3.70598 3.71444 3.73016 3.74327 3.78485 3.89364 3.90085 3.90885 3.92259 3.92944 3.93939 3.95315 5.00164 5.00443 5.01220 5.01833 5.03557 5.04044 5.05842 5.34020 5.36587 5.40040 5.40893 5.46823 5.47708 5.48541 5.63031 5.65248 5.66400 5.66849 5.68553 5.73140 5.74997 49.87409 49.88184 49.89415 49.91277 49.92892 49.93333 49.97411 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 -0.722604 0.313691 0.402114 0.306281 -0.757773 0.423091 -0.760664 0.350811 0.343970 0.403652 -0.697830 0.398480 -0.728116 0.399622 0.322606 -0.750374 0.347226 0.395749 -0.759767 0.376836 0.392999 0.00000 1.06077958e+00 1.80846471e+00 -1.39997068e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6962 4.5967 -3.5584 6.4079 -44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687 3.1262 -5.4336 2.3074 -11.6454 -4.3742 8.5687 41.4618 37.1568 -43.2772 13.3574 3.9905 -14.2123 -6.2164 8.7447 18.4615 -4.8467 -879.2691 -553.7102 -394.7561 -129.4914 21.6134 -17.1300 40.3068 -45.6715 63.3240 -193.6250 -162.6450 -164.9716 -5.9948 -22.1487 -24.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3613179 3.679E-9 1.288E-5 -4.3422431,9.3867694,-5.0445263,-2.2035045,4.1074954,7.1078389 C01 [X(H14O7)] 0.9059424 0.4860316 -2.301903 0.000014101 0.000015747 0.000006563 -0.000000554 -0.000004061 0.000005050 -0.000002538 0.000004077 0.000001319 -0.000004500 0.000005308 -0.000001407 -0.000010043 0.000012927 0.000015675 0.000004715 -0.000018003 0.000014112 -0.000038866 -0.000007853 -0.000003014 0.000001691 0.000021188 -0.000010095 0.000010370 -0.000010344 0.000013277 0.000006128 -0.000007541 0.000001686 0.000017362 -0.000024097 0.000005962 0.000010937 0.000043998 -0.000002498 -0.000004079 -0.000020970 -0.000027010 0.000016412 0.000000341 0.000014798 -0.000003138 0.000000662 -0.000004988 -0.000005126 -0.000001263 -0.000010119 -0.000000059 -0.000002474 -0.000013761 -0.000010216 0.000008194 -0.000002785 0.000005605 -0.000007072 -0.000005323 0.000014080 0.000000568 -0.000004715 -0.000022283 -0.000009331 0.000007274 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; Gaussian 16 GINC-GARGANTA LAMSABHI Optimization 7H2O-solo/ CONF13 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; Optimization 7H2O-solo/ CONF13 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/CONF13/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 3 4 5 5 5 6 7 7 7 7 10 11 13 13 13 16 16 17 19 19 2 3 18 5 11 6 9 20 11 8 10 12 14 16 12 14 15 21 17 18 19 20 21 0.9651 0.982 1.8434 1.7993 0.9654 0.9875 0.965 1.8631 1.7517 0.9647 0.9892 1.7832 1.817 1.7495 0.9823 0.9801 0.9653 1.8509 0.9812 0.9802 1.8602 0.9775 0.9795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 3 6 6 9 8 8 8 10 10 12 4 4 6 14 14 15 10 10 17 17 17 20 1 1 1 5 5 5 5 5 5 7 7 7 7 7 7 11 11 11 13 13 13 16 16 16 19 19 19 3 18 18 6 9 20 9 20 20 10 12 14 12 14 14 6 12 12 15 21 21 17 18 18 20 21 21 104.9833 110.2954 93.409 103.7959 120.631 99.9625 106.1904 99.889 123.1393 106.9863 123.9388 126.1657 109.7701 102.5669 84.5377 108.3918 104.7924 102.8057 105.0498 94.8674 108.7239 95.1136 102.997 103.4975 92.4394 96.9346 104.5755 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 1 5 7 7 7 16 1 5 13 1 5 7 7 7 16 1 5 13 3 6 10 12 14 17 18 20 21 3 6 10 12 14 17 18 20 21 5 11 16 11 13 19 16 19 19 5 11 16 11 13 19 16 19 19 7 2 5 1 4 3 4 7 6 7 2 5 1 4 3 4 7 6 -1 -1 -1 -1 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 -2 -2 -2 -2 171.4394 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.8214 170.7124 176.2507 173.3352 171.3973 171.9875 169.0932 176.401 186.6514 187.185 187.9583 174.5206 167.2246 189.8442 173.0341 185.1026 172.3711 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2 2 2 18 18 18 2 2 3 3 3 3 9 9 20 20 3 3 6 6 9 9 8 8 10 10 14 14 8 8 10 10 12 12 8 8 12 12 14 14 14 14 15 15 10 10 18 18 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 13 13 13 13 16 16 16 16 5 5 5 5 5 5 16 16 16 16 11 11 11 11 11 11 19 19 19 19 19 19 11 11 11 11 11 11 13 13 13 13 13 13 16 16 16 16 16 16 19 19 19 19 19 19 19 19 6 9 20 6 9 20 10 17 10 17 4 12 4 12 4 12 17 21 17 21 17 21 4 6 4 6 4 6 15 21 15 21 15 21 17 18 17 18 17 18 17 20 17 20 20 21 20 21 -34.9361 85.296 -136.6884 75.2414 -164.5264 -26.5108 40.0321 136.7044 -66.042 30.6303 -166.3795 -56.6541 64.7097 174.435 -64.9861 44.7392 21.825 117.8987 -83.2188 12.8549 159.5415 -104.3849 -101.8305 146.3623 129.95 18.1428 28.8397 -82.9675 -41.4352 -150.1608 81.2156 -27.51 -169.9778 81.2966 155.6411 -100.2849 -65.0108 39.0632 20.9855 125.0595 22.3447 -70.5744 -84.3697 -177.2889 81.3315 -23.2073 -21.65 -126.1888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00048 0.00085 0.00092 0.00105 0.00137 0.00187 0.00266 0.00313 0.00378 0.00398 0.00408 0.00502 0.00540 0.00603 0.00695 0.00728 0.00817 0.00857 0.00942 0.00984 0.01044 0.01095 0.01181 0.01205 0.01252 0.01304 0.01366 0.01426 0.01504 0.01541 0.01630 0.01673 0.01772 0.01856 0.01970 0.02060 0.04308 0.04414 0.04605 0.05159 0.05567 0.06242 0.06330 0.39726 0.40800 0.42103 0.43307 0.44478 0.45107 0.45618 0.45942 0.47308 0.52576 0.52681 0.52700 0.52706 0.52858 Angle between quadratic step and forces= 65.24 degrees. 1 2 3 0.00159804 0.00000191 0.00000000 0.00000152 0.00000075 0.00000075 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 1.82379 1.85572 3.48355 3.40014 1.82436 1.86614 1.82364 3.52083 3.31021 1.82297 1.86931 3.36971 3.43369 3.30615 1.85634 1.85209 1.82407 3.49770 1.85418 1.85228 3.51526 1.84722 1.85100 1.83230 1.92502 1.63029 1.81158 2.10541 1.74467 1.85337 1.74339 2.14919 1.86726 2.16314 2.20201 1.91585 1.79013 1.47546 1.89179 1.82897 1.79430 1.83346 1.65575 1.89759 1.66005 1.79764 1.80637 1.61337 1.69183 1.82519 2.99218 3.05121 2.97949 3.07616 3.02527 2.99145 3.00175 2.95123 3.07878 3.25768 3.26699 3.28049 3.04596 2.91862 3.31341 3.02001 3.23065 3.00844 -0.60975 1.48870 -2.38566 1.31321 -2.87153 -0.46270 0.69869 2.38594 -1.15265 0.53460 -2.90387 -0.98880 1.12940 3.04447 -1.13422 0.78085 0.38092 2.05772 -1.45244 0.22436 2.78452 -1.82186 -1.77728 2.55450 2.26806 0.31665 0.50335 -1.44806 -0.72318 -2.62080 1.41748 -0.48014 -2.96667 1.41889 2.71645 -1.75030 -1.13465 0.68178 0.36627 2.18270 0.38999 -1.23176 -1.47253 -3.09427 1.41950 -0.40504 -0.37786 -2.20241 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -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 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00001 0.00021 -0.00002 -0.00002 -0.00001 0.00008 0.00027 -0.00002 -0.00004 0.00105 0.00142 0.00006 -0.00011 -0.00012 -0.00001 0.00100 -0.00001 0.00002 0.00024 0.00001 -0.00008 0.00011 -0.00154 0.00029 0.00064 0.00138 0.00133 -0.00003 -0.00258 -0.00125 0.00014 -0.00089 0.00145 0.00048 0.00045 -0.00157 0.00087 0.00004 -0.00003 0.00011 -0.00057 -0.00027 -0.00047 0.00015 0.00004 0.00020 0.00006 0.00015 0.00004 0.00003 -0.00053 0.00010 -0.00106 0.00043 -0.00024 0.00019 0.00047 0.00106 -0.00035 -0.00012 0.00022 -0.00022 -0.00029 0.00067 0.00114 0.00040 0.00090 0.00261 0.00319 -0.00072 0.00099 0.00158 -0.00034 -0.00077 -0.00040 -0.00083 0.00154 0.00186 -0.00048 -0.00016 0.00254 0.00286 -0.00138 -0.00142 -0.00183 -0.00188 0.00086 0.00081 -0.00210 -0.00308 -0.00192 -0.00291 -0.00192 -0.00291 -0.00323 -0.00265 -0.00112 -0.00054 -0.00092 -0.00034 0.00323 0.00313 0.00228 0.00218 0.00076 0.00066 -0.00069 -0.00100 -0.00063 -0.00094 0.00042 0.00023 0.00030 0.00012 -0.00000 -0.00004 0.00001 0.00021 -0.00002 -0.00002 -0.00001 0.00008 0.00028 -0.00002 -0.00004 0.00105 0.00142 0.00006 -0.00011 -0.00012 -0.00001 0.00100 -0.00001 0.00003 0.00024 0.00001 -0.00008 0.00011 -0.00154 0.00029 0.00065 0.00138 0.00133 -0.00004 -0.00258 -0.00125 0.00014 -0.00089 0.00144 0.00048 0.00045 -0.00157 0.00087 0.00004 -0.00003 0.00011 -0.00057 -0.00026 -0.00047 0.00015 0.00004 0.00020 0.00006 0.00015 0.00004 0.00003 -0.00053 0.00010 -0.00106 0.00043 -0.00024 0.00019 0.00047 0.00106 -0.00036 -0.00012 0.00022 -0.00021 -0.00029 0.00067 0.00114 0.00040 0.00090 0.00261 0.00319 -0.00072 0.00099 0.00158 -0.00034 -0.00077 -0.00040 -0.00083 0.00154 0.00186 -0.00048 -0.00016 0.00254 0.00286 -0.00138 -0.00142 -0.00183 -0.00188 0.00086 0.00081 -0.00210 -0.00308 -0.00192 -0.00291 -0.00192 -0.00291 -0.00323 -0.00265 -0.00112 -0.00054 -0.00092 -0.00034 0.00323 0.00313 0.00228 0.00218 0.00076 0.00066 -0.00069 -0.00100 -0.00063 -0.00094 0.00042 0.00023 0.00030 0.00012 1.82379 1.85568 3.48355 3.40035 1.82434 1.86612 1.82363 3.52091 3.31049 1.82295 1.86927 3.37077 3.43510 3.30621 1.85623 1.85198 1.82405 3.49871 1.85417 1.85231 3.51551 1.84723 1.85092 1.83241 1.92348 1.63058 1.81223 2.10679 1.74600 1.85333 1.74081 2.14793 1.86740 2.16225 2.20345 1.91633 1.79058 1.47389 1.89266 1.82901 1.79426 1.83358 1.65518 1.89733 1.65958 1.79779 1.80641 1.61357 1.69189 1.82534 2.99222 3.05124 2.97896 3.07626 3.02421 2.99188 3.00151 2.95142 3.07924 3.25875 3.26664 3.28037 3.04617 2.91841 3.31312 3.02068 3.23179 3.00884 -0.60885 1.49131 -2.38247 1.31249 -2.87054 -0.46112 0.69836 2.38517 -1.15305 0.53376 -2.90233 -0.98694 1.12892 3.04430 -1.13168 0.78370 0.37954 2.05630 -1.45427 0.22248 2.78538 -1.82105 -1.77938 2.55142 2.26613 0.31375 0.50142 -1.45096 -0.72641 -2.62345 1.41636 -0.48068 -2.96759 1.41855 2.71968 -1.74717 -1.13237 0.68396 0.36703 2.18337 0.38930 -1.23275 -1.47316 -3.09521 1.41992 -0.40481 -0.37756 -2.20229 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000005 0.005521 0.001598 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.612505e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 392.0151140985 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) -0.0185637325 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 0.965110 0.000000 0.982004 1.544611 0.000000 5.026699 4.979770 4.299433 0.000000 2.770022 3.199190 1.799276 3.192507 0.000000 3.143039 3.334836 2.249445 2.251124 0.987518 0.000000 4.264731 4.251943 4.077564 3.149744 4.074800 3.489998 0.000000 4.810472 4.665774 4.764730 3.818486 4.949238 4.337044 0.964674 0.000000 3.407982 3.791527 2.436809 3.551916 0.965028 1.561381 4.957090 5.827107 0.000000 3.588769 3.703894 3.528371 3.723416 3.815676 3.451609 0.989198 1.570562 4.761992 0.000000 4.184767 4.057897 3.524747 0.965411 2.731954 1.751689 2.761269 3.421261 3.216791 3.207645 0.000000 4.041656 3.936026 3.537421 1.543133 3.055192 2.190019 1.783176 2.455829 3.750273 2.313333 0.982332 0.000000 5.763099 6.099395 5.230667 3.254313 4.336950 3.909958 2.777450 3.488471 5.006051 3.098474 3.579287 3.079292 0.000000 5.245709 5.476427 4.813668 3.002268 4.187283 3.667384 1.817028 2.510173 4.960321 2.249946 3.125986 2.421663 0.980086 0.000000 6.408001 6.779505 5.958640 4.184583 5.182108 4.821045 3.257585 3.812838 5.874995 3.513723 4.497838 3.914255 0.965255 1.543883 0.000000 2.812631 3.295708 2.975329 4.879122 3.691376 3.788469 2.724670 3.246877 4.632770 1.749541 4.295809 3.622684 3.987657 3.435170 4.300110 0.000000 3.091363 3.723464 2.975198 4.590363 3.251591 3.440172 2.910011 3.628564 4.158600 2.080778 4.144261 3.571347 3.428214 3.088934 3.767321 0.981189 0.000000 1.843413 2.358772 2.139577 4.834343 3.230328 3.418730 3.097088 3.631433 4.132781 2.189295 4.121751 3.597694 4.570287 4.004664 5.026571 0.980186 1.540275 0.000000 4.078174 4.783740 3.533026 4.192625 2.826518 3.117847 3.732566 4.637629 3.496269 3.292372 4.073862 3.799692 2.823664 3.021089 3.272508 2.824783 1.860198 3.136992 0.000000 3.508870 4.180213 2.805104 3.681923 1.863141 2.253541 3.733578 4.677233 2.523569 3.343376 3.479591 3.391693 3.193218 3.278120 3.848052 2.971846 2.137907 2.988359 0.977508 0.000000 4.604302 5.177270 4.038460 3.682908 3.181877 3.175801 3.240000 4.139412 3.868765 3.024767 3.719176 3.367116 1.850906 2.166626 2.346186 3.071150 2.204484 3.526378 0.979506 1.548180 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:-2.9031,-.3821,-.4661;-3.0412,.0763,-1.3042;-2.4376,.2674,.1047;1.1628,2.5716,-.3568;-1.3264,1.2392,1.1334;-.7221,1.6722,.4834;1.1773,-.2765,-1.7017;1.3999,-.4995,-2.6134;-1.6681,1.9456,1.6951;.5177,-.946,-1.3932;.3768,2.1984,-.7751;.6803,1.3506,-1.1677;2.7584,-.107,.5756;2.3366,-.1911,-.3051;3.3966,-.8299,.6179;-.5887,-1.9795,-.5164;-.2524,-1.7339,.372;-1.4392,-1.4966,-.5806;.3843,-.8777,1.8958;-.2062,-.1103,1.7621;1.2444,-.595,1.5219; 1.3591238 0.9552277 0.8957957 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= 2.82D-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 -535.361317884654 -535.361317885 1 5.335108279072e+02 -2.049726219577e+03 5.888490579104e+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. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.01D+01 1.25D+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= 1.35D+00 1.92D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.21D-02 1.11D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 3.18D-05 5.63D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.37D-08 2.20D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 6.73D-11 6.78D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 4.59D-14 2.27D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 76.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 78.401 0.122 73.849 0.168 1.030 75.972 72.386 -0.296 68.696 0.402 1.425 71.113 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1849.100S Mon Apr 24 15:32:04 2023 -19.13032 -19.12928 -19.12600 -19.12418 -19.12296 -19.11397 -19.11179 -1.02856 -1.02023 -1.01409 -1.01113 -1.00368 -1.00111 -0.98983 -0.54626 -0.54156 -0.53123 -0.53057 -0.52842 -0.52111 -0.51903 -0.42964 -0.42660 -0.41161 -0.40029 -0.39455 -0.39014 -0.37382 -0.33053 -0.32829 -0.32420 -0.32305 -0.32296 -0.31767 -0.31116 0.00671 0.04334 0.05459 0.06037 0.07956 0.08972 0.10868 0.11214 0.11804 0.13730 0.14869 0.14921 0.15340 0.15919 0.16378 0.17087 0.17912 0.18875 0.20189 0.20831 0.21239 0.21692 0.22460 0.23239 0.23935 0.24522 0.25975 0.26758 0.26868 0.27521 0.27670 0.27985 0.28553 0.28756 0.30160 0.34034 0.37252 0.38328 0.42658 0.45408 0.46540 0.47862 0.50895 0.51589 0.53358 0.54172 0.54408 0.55583 0.57423 0.59270 0.59950 0.61853 0.62851 0.63473 0.64418 0.68101 0.90381 0.93647 0.94796 0.97170 0.97589 0.99021 1.00978 1.01464 1.02944 1.03507 1.05657 1.05694 1.06564 1.06927 1.07719 1.08408 1.09200 1.09456 1.09708 1.11223 1.13333 1.22618 1.23026 1.25840 1.26588 1.27440 1.28182 1.30580 1.31592 1.34199 1.34634 1.37060 1.38425 1.39726 1.42166 1.43405 1.44554 1.45143 1.47631 1.51408 1.53241 1.54693 1.57497 1.58606 1.59950 1.61937 1.62427 1.66657 1.67412 1.69799 1.73068 1.75032 1.75990 1.78800 1.81129 1.83180 2.01991 2.03008 2.03797 2.05180 2.05545 2.21346 2.25915 2.26477 2.30540 2.32464 2.35056 2.37056 2.40801 2.45557 2.53985 2.55951 2.57920 2.58781 2.61630 2.67329 2.69129 2.70460 2.72597 2.73561 2.75764 2.78028 2.81063 2.83939 3.06761 3.06993 3.08110 3.09454 3.10810 3.11118 3.12657 3.13598 3.14640 3.14807 3.17132 3.18274 3.18862 3.21351 3.29228 3.30537 3.31661 3.32727 3.33638 3.35519 3.36558 3.68622 3.69702 3.70598 3.71444 3.73016 3.74327 3.78485 3.89364 3.90085 3.90885 3.92259 3.92944 3.93939 3.95315 5.00164 5.00443 5.01220 5.01833 5.03557 5.04044 5.05842 5.34020 5.36587 5.40040 5.40893 5.46823 5.47708 5.48541 5.63031 5.65248 5.66400 5.66849 5.68553 5.73140 5.74997 49.87409 49.88184 49.89415 49.91277 49.92892 49.93333 49.97411 1-A. 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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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; 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/ CONF13 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 35 392.0151140985 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) -0.0185637325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965110 0.000000 0.982004 1.544611 0.000000 5.026699 4.979770 4.299433 0.000000 2.770022 3.199190 1.799276 3.192507 0.000000 3.143039 3.334836 2.249445 2.251124 0.987518 0.000000 4.264731 4.251943 4.077564 3.149744 4.074800 3.489998 0.000000 4.810472 4.665774 4.764730 3.818486 4.949238 4.337044 0.964674 0.000000 3.407982 3.791527 2.436809 3.551916 0.965028 1.561381 4.957090 5.827107 0.000000 3.588769 3.703894 3.528371 3.723416 3.815676 3.451609 0.989198 1.570562 4.761992 0.000000 4.184767 4.057897 3.524747 0.965411 2.731954 1.751689 2.761269 3.421261 3.216791 3.207645 0.000000 4.041656 3.936026 3.537421 1.543133 3.055192 2.190019 1.783176 2.455829 3.750273 2.313333 0.982332 0.000000 5.763099 6.099395 5.230667 3.254313 4.336950 3.909958 2.777450 3.488471 5.006051 3.098474 3.579287 3.079292 0.000000 5.245709 5.476427 4.813668 3.002268 4.187283 3.667384 1.817028 2.510173 4.960321 2.249946 3.125986 2.421663 0.980086 0.000000 6.408001 6.779505 5.958640 4.184583 5.182108 4.821045 3.257585 3.812838 5.874995 3.513723 4.497838 3.914255 0.965255 1.543883 0.000000 2.812631 3.295708 2.975329 4.879122 3.691376 3.788469 2.724670 3.246877 4.632770 1.749541 4.295809 3.622684 3.987657 3.435170 4.300110 0.000000 3.091363 3.723464 2.975198 4.590363 3.251591 3.440172 2.910011 3.628564 4.158600 2.080778 4.144261 3.571347 3.428214 3.088934 3.767321 0.981189 0.000000 1.843413 2.358772 2.139577 4.834343 3.230328 3.418730 3.097088 3.631433 4.132781 2.189295 4.121751 3.597694 4.570287 4.004664 5.026571 0.980186 1.540275 0.000000 4.078174 4.783740 3.533026 4.192625 2.826518 3.117847 3.732566 4.637629 3.496269 3.292372 4.073862 3.799692 2.823664 3.021089 3.272508 2.824783 1.860198 3.136992 0.000000 3.508870 4.180213 2.805104 3.681923 1.863141 2.253541 3.733578 4.677233 2.523569 3.343376 3.479591 3.391693 3.193218 3.278120 3.848052 2.971846 2.137907 2.988359 0.977508 0.000000 4.604302 5.177270 4.038460 3.682908 3.181877 3.175801 3.240000 4.139412 3.868765 3.024767 3.719176 3.367116 1.850906 2.166626 2.346186 3.071150 2.204484 3.526378 0.979506 1.548180 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:-2.9031,-.3821,-.4661;-3.0412,.0763,-1.3042;-2.4376,.2674,.1047;1.1628,2.5716,-.3568;-1.3264,1.2392,1.1334;-.7221,1.6722,.4834;1.1773,-.2765,-1.7017;1.3999,-.4995,-2.6134;-1.6681,1.9456,1.6951;.5177,-.946,-1.3932;.3768,2.1984,-.7751;.6803,1.3506,-1.1677;2.7584,-.107,.5756;2.3366,-.1911,-.3051;3.3966,-.8299,.6179;-.5887,-1.9795,-.5164;-.2524,-1.7339,.372;-1.4392,-1.4966,-.5806;.3843,-.8777,1.8958;-.2062,-.1103,1.7621;1.2444,-.595,1.5219; 1.3591238 0.9552277 0.8957957 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= 2.82D-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 -535.361317884647 -535.361317885 1 5.335108293912e+02 -2.049726220050e+03 5.888490568996e+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. PT41.900S Mon Apr 24 15:32:09 2023 -19.13032 -19.12928 -19.12600 -19.12418 -19.12296 -19.11397 -19.11179 -1.02856 -1.02023 -1.01409 -1.01113 -1.00368 -1.00111 -0.98983 -0.54626 -0.54156 -0.53123 -0.53057 -0.52842 -0.52111 -0.51903 -0.42964 -0.42660 -0.41161 -0.40029 -0.39455 -0.39014 -0.37382 -0.33053 -0.32829 -0.32420 -0.32305 -0.32296 -0.31767 -0.31116 0.00671 0.04334 0.05459 0.06037 0.07956 0.08972 0.10868 0.11214 0.11804 0.13730 0.14869 0.14921 0.15340 0.15919 0.16378 0.17087 0.17912 0.18875 0.20189 0.20831 0.21239 0.21692 0.22460 0.23239 0.23935 0.24522 0.25975 0.26758 0.26868 0.27521 0.27670 0.27985 0.28553 0.28756 0.30160 0.34034 0.37252 0.38328 0.42658 0.45408 0.46540 0.47862 0.50895 0.51589 0.53358 0.54172 0.54408 0.55583 0.57423 0.59270 0.59950 0.61853 0.62851 0.63473 0.64418 0.68101 0.90381 0.93647 0.94796 0.97170 0.97589 0.99021 1.00978 1.01464 1.02944 1.03507 1.05657 1.05694 1.06564 1.06927 1.07719 1.08408 1.09200 1.09456 1.09708 1.11223 1.13333 1.22618 1.23026 1.25840 1.26588 1.27440 1.28182 1.30580 1.31592 1.34199 1.34634 1.37060 1.38425 1.39726 1.42166 1.43405 1.44554 1.45143 1.47631 1.51408 1.53241 1.54693 1.57497 1.58606 1.59950 1.61937 1.62427 1.66657 1.67412 1.69799 1.73068 1.75032 1.75990 1.78800 1.81129 1.83180 2.01991 2.03008 2.03797 2.05180 2.05545 2.21346 2.25915 2.26477 2.30540 2.32464 2.35056 2.37056 2.40801 2.45557 2.53985 2.55951 2.57920 2.58781 2.61630 2.67329 2.69129 2.70460 2.72597 2.73561 2.75764 2.78028 2.81063 2.83939 3.06761 3.06993 3.08110 3.09454 3.10810 3.11118 3.12657 3.13598 3.14640 3.14807 3.17132 3.18274 3.18862 3.21351 3.29228 3.30537 3.31661 3.32727 3.33638 3.35519 3.36558 3.68622 3.69702 3.70598 3.71444 3.73016 3.74327 3.78485 3.89364 3.90085 3.90885 3.92259 3.92944 3.93939 3.95315 5.00164 5.00443 5.01220 5.01833 5.03557 5.04044 5.05842 5.34020 5.36587 5.40040 5.40893 5.46823 5.47708 5.48541 5.63031 5.65248 5.66400 5.66849 5.68553 5.73140 5.74997 49.87409 49.88184 49.89415 49.91277 49.92892 49.93333 49.97411 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 -0.722604 0.313691 0.402114 0.306281 -0.757773 0.423091 -0.760664 0.350811 0.343970 0.403652 -0.697830 0.398480 -0.728116 0.399622 0.322606 -0.750374 0.347226 0.395749 -0.759767 0.376836 0.392999 0.00000 2.6962 4.5967 -3.5584 6.4079 -44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687 3.1262 -5.4336 2.3074 -11.6454 -4.3742 8.5687 41.4618 37.1568 -43.2772 13.3574 3.9905 -14.2123 -6.2164 8.7447 18.4615 -4.8467 -879.2691 -553.7102 -394.7561 -129.4914 21.6134 -17.1300 40.3068 -45.6715 63.3240 -193.6250 -162.6450 -164.9716 -5.9948 -22.1487 -24.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613179 RMSD=7.984e-10 Dipole=0.9059425,0.4860316,-2.3019029 Quadrupole=-4.3422432,9.3867694,-5.0445262,-2.2035049,4.107495,7.1078392 PG=C01[X(H14O7)] 0 -2.6432826361 1.2128852344 0.5882893042 0 -2.9597432875 1.4463564402 -0.293063114 0 -1.7442986492 1.6036662705 0.6470283687 0 1.7900170884 1.2822348236 -1.7799893459 0 0.0069430903 1.9980325874 0.7695952234 0 0.348413715 1.8398396011 -0.143402451 0 -0.000217343 -1.304194639 -1.6177126547 0 -0.3489730334 -1.8295474199 -2.3477611262 0 0.2950362264 2.8858829452 1.014550925 0 -0.6431016181 -1.3853915258 -0.8703038887 0 0.8261591976 1.3272523789 -1.7488392477 0 0.5303539518 0.390893973 -1.7754674449 0 2.3796493017 -1.5006286779 -0.1993057337 0 1.5996990909 -1.5460899972 -0.7910661103 0 2.6018420201 -2.4199456292 -0.0064247935 0 -1.514855677 -1.3628024409 0.6464124657 0 -0.7318041204 -1.1399510752 1.1940427695 0 -2.0112506547 -0.5187311259 0.6028155336 0 0.8359400409 -0.4480972538 1.9178194444 0 0.6260174722 0.4570485914 1.6142306219 0 1.4460245554 -0.8009614949 1.2375875269 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; 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/ CONF13 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 35 392.0151140985 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) -0.0185637325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965110 0.000000 0.982004 1.544611 0.000000 5.026699 4.979770 4.299433 0.000000 2.770022 3.199190 1.799276 3.192507 0.000000 3.143039 3.334836 2.249445 2.251124 0.987518 0.000000 4.264731 4.251943 4.077564 3.149744 4.074800 3.489998 0.000000 4.810472 4.665774 4.764730 3.818486 4.949238 4.337044 0.964674 0.000000 3.407982 3.791527 2.436809 3.551916 0.965028 1.561381 4.957090 5.827107 0.000000 3.588769 3.703894 3.528371 3.723416 3.815676 3.451609 0.989198 1.570562 4.761992 0.000000 4.184767 4.057897 3.524747 0.965411 2.731954 1.751689 2.761269 3.421261 3.216791 3.207645 0.000000 4.041656 3.936026 3.537421 1.543133 3.055192 2.190019 1.783176 2.455829 3.750273 2.313333 0.982332 0.000000 5.763099 6.099395 5.230667 3.254313 4.336950 3.909958 2.777450 3.488471 5.006051 3.098474 3.579287 3.079292 0.000000 5.245709 5.476427 4.813668 3.002268 4.187283 3.667384 1.817028 2.510173 4.960321 2.249946 3.125986 2.421663 0.980086 0.000000 6.408001 6.779505 5.958640 4.184583 5.182108 4.821045 3.257585 3.812838 5.874995 3.513723 4.497838 3.914255 0.965255 1.543883 0.000000 2.812631 3.295708 2.975329 4.879122 3.691376 3.788469 2.724670 3.246877 4.632770 1.749541 4.295809 3.622684 3.987657 3.435170 4.300110 0.000000 3.091363 3.723464 2.975198 4.590363 3.251591 3.440172 2.910011 3.628564 4.158600 2.080778 4.144261 3.571347 3.428214 3.088934 3.767321 0.981189 0.000000 1.843413 2.358772 2.139577 4.834343 3.230328 3.418730 3.097088 3.631433 4.132781 2.189295 4.121751 3.597694 4.570287 4.004664 5.026571 0.980186 1.540275 0.000000 4.078174 4.783740 3.533026 4.192625 2.826518 3.117847 3.732566 4.637629 3.496269 3.292372 4.073862 3.799692 2.823664 3.021089 3.272508 2.824783 1.860198 3.136992 0.000000 3.508870 4.180213 2.805104 3.681923 1.863141 2.253541 3.733578 4.677233 2.523569 3.343376 3.479591 3.391693 3.193218 3.278120 3.848052 2.971846 2.137907 2.988359 0.977508 0.000000 4.604302 5.177270 4.038460 3.682908 3.181877 3.175801 3.240000 4.139412 3.868765 3.024767 3.719176 3.367116 1.850906 2.166626 2.346186 3.071150 2.204484 3.526378 0.979506 1.548180 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:-2.9031,-.3821,-.4661;-3.0412,.0763,-1.3042;-2.4376,.2674,.1047;1.1628,2.5716,-.3568;-1.3264,1.2392,1.1334;-.7221,1.6722,.4834;1.1773,-.2765,-1.7017;1.3999,-.4995,-2.6134;-1.6681,1.9456,1.6951;.5177,-.946,-1.3932;.3768,2.1984,-.7751;.6803,1.3506,-1.1677;2.7584,-.107,.5756;2.3366,-.1911,-.3051;3.3966,-.8299,.6179;-.5887,-1.9795,-.5164;-.2524,-1.7339,.372;-1.4392,-1.4966,-.5806;.3843,-.8777,1.8958;-.2062,-.1103,1.7621;1.2444,-.595,1.5219; 1.3591238 0.9552277 0.8957957 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= 2.82D-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 -535.361317884647 -535.361317885 1 5.335108293912e+02 -2.049726220050e+03 5.888490568996e+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 7.7810 159.34 0.0404 0.000 35 36 0.69156 -535.075370916 2 Singlet-A 7.9264 156.42 0.0327 0.000 34 36 0.67025 3 Singlet-A 8.0145 154.70 0.0019 0.000 31 36 0.48798 32 36 0.24069 33 36 0.38927 34 36 0.12219 4 Singlet-A 8.0463 154.09 0.0739 0.000 31 36 -0.40046 33 36 0.53932 33 37 -0.14677 5 Singlet-A 8.0658 153.72 0.1430 0.000 30 36 -0.12691 31 36 -0.22562 32 36 0.61226 32 37 0.12448 34 37 -0.10263 6 Singlet-A 8.1364 152.38 0.0332 0.000 29 36 -0.15524 30 36 0.64708 31 36 -0.11101 7 Singlet-A 8.2158 150.91 0.1568 0.000 29 36 0.66295 30 36 0.15856 8 Singlet-A 8.8568 139.99 0.0003 0.000 35 37 0.68053 9 Singlet-A 8.9748 138.15 0.0171 0.000 32 36 0.16678 32 37 -0.17911 32 38 0.10139 33 37 0.13810 34 37 0.58694 34 38 -0.11247 10 Singlet-A 9.0504 136.99 0.0181 0.000 31 37 -0.13918 32 37 0.22557 33 36 0.16456 33 37 0.53242 33 39 0.16738 33 40 -0.11494 33 41 -0.10030 35 37 0.13169 35 39 -0.10008 11 Singlet-A 9.1143 136.03 0.0121 0.000 28 36 0.11848 31 37 -0.17697 32 37 0.49018 32 38 -0.11063 32 40 0.10754 33 37 -0.24220 34 37 0.29279 34 38 0.10796 12 Singlet-A 9.1600 135.35 0.0156 0.000 28 36 -0.11092 30 36 0.10430 30 37 -0.12344 31 37 0.55961 32 37 0.20364 35 39 -0.19369 13 Singlet-A 9.1690 135.22 0.0257 0.000 34 37 0.11303 34 38 0.18573 35 38 0.64356 14 Singlet-A 9.2142 134.56 0.0500 0.000 31 37 0.14638 32 37 0.13516 33 37 0.10208 35 39 0.62193 35 41 0.11148 15 Singlet-A 9.2378 134.21 0.0074 0.000 30 37 0.51655 30 39 -0.10898 31 36 0.11703 31 37 0.16277 31 38 -0.29931 33 38 -0.10340 16 Singlet-A 9.2875 133.50 0.0094 0.000 29 36 0.13816 29 37 0.41556 29 38 0.17331 29 39 -0.11833 30 37 -0.12897 30 38 -0.12960 31 38 -0.16563 33 39 -0.13219 34 38 0.32771 35 38 -0.13871 17 Singlet-A 9.3490 132.62 0.0147 0.000 29 37 -0.33461 29 38 -0.16153 30 37 -0.12186 34 38 0.49099 35 38 -0.14920 18 Singlet-A 9.3716 132.30 0.0284 0.000 28 36 0.13753 30 37 0.27358 30 38 0.20192 31 37 0.13468 31 38 0.41395 31 39 0.16649 32 38 0.10835 33 38 0.14686 34 38 0.22936 19 Singlet-A 9.4085 131.78 0.0150 0.000 28 36 0.50252 29 38 -0.11482 30 38 -0.20407 32 38 0.24735 33 38 -0.19160 34 39 -0.13688 20 Singlet-A 9.4516 131.18 0.0206 0.000 29 37 0.21774 29 38 -0.16190 30 38 0.25293 32 37 0.13531 32 38 0.34981 33 38 -0.26212 34 39 0.29293 PT1723.300S Mon Apr 24 15:35:45 2023 -19.13032 -19.12928 -19.12600 -19.12418 -19.12296 -19.11397 -19.11179 -1.02856 -1.02023 -1.01409 -1.01113 -1.00368 -1.00111 -0.98983 -0.54626 -0.54156 -0.53123 -0.53057 -0.52842 -0.52111 -0.51903 -0.42964 -0.42660 -0.41161 -0.40029 -0.39455 -0.39014 -0.37382 -0.33053 -0.32829 -0.32420 -0.32305 -0.32296 -0.31767 -0.31116 0.00671 0.04334 0.05459 0.06037 0.07956 0.08972 0.10868 0.11214 0.11804 0.13730 0.14869 0.14921 0.15340 0.15919 0.16378 0.17087 0.17912 0.18875 0.20189 0.20831 0.21239 0.21692 0.22460 0.23239 0.23935 0.24522 0.25975 0.26758 0.26868 0.27521 0.27670 0.27985 0.28553 0.28756 0.30160 0.34034 0.37252 0.38328 0.42658 0.45408 0.46540 0.47862 0.50895 0.51589 0.53358 0.54172 0.54408 0.55583 0.57423 0.59270 0.59950 0.61853 0.62851 0.63473 0.64418 0.68101 0.90381 0.93647 0.94796 0.97170 0.97589 0.99021 1.00978 1.01464 1.02944 1.03507 1.05657 1.05694 1.06564 1.06927 1.07719 1.08408 1.09200 1.09456 1.09708 1.11223 1.13333 1.22618 1.23026 1.25840 1.26588 1.27440 1.28182 1.30580 1.31592 1.34199 1.34634 1.37060 1.38425 1.39726 1.42166 1.43405 1.44554 1.45143 1.47631 1.51408 1.53241 1.54693 1.57497 1.58606 1.59950 1.61937 1.62427 1.66657 1.67412 1.69799 1.73068 1.75032 1.75990 1.78800 1.81129 1.83180 2.01991 2.03008 2.03797 2.05180 2.05545 2.21346 2.25915 2.26477 2.30540 2.32464 2.35056 2.37056 2.40801 2.45557 2.53985 2.55951 2.57920 2.58781 2.61630 2.67329 2.69129 2.70460 2.72597 2.73561 2.75764 2.78028 2.81063 2.83939 3.06761 3.06993 3.08110 3.09454 3.10810 3.11118 3.12657 3.13598 3.14640 3.14807 3.17132 3.18274 3.18862 3.21351 3.29228 3.30537 3.31661 3.32727 3.33638 3.35519 3.36558 3.68622 3.69702 3.70598 3.71444 3.73016 3.74327 3.78485 3.89364 3.90085 3.90885 3.92259 3.92944 3.93939 3.95315 5.00164 5.00443 5.01220 5.01833 5.03557 5.04044 5.05842 5.34020 5.36587 5.40040 5.40893 5.46823 5.47708 5.48541 5.63031 5.65248 5.66400 5.66849 5.68553 5.73140 5.74997 49.87409 49.88184 49.89415 49.91277 49.92892 49.93333 49.97411 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 -0.722604 0.313691 0.402114 0.306281 -0.757773 0.423091 -0.760664 0.350811 0.343970 0.403652 -0.697830 0.398480 -0.728116 0.399622 0.322606 -0.750374 0.347226 0.395749 -0.759767 0.376836 0.392999 0.00000 2.6962 4.5967 -3.5584 6.4079 -44.1483 -52.7081 -44.9671 -11.6454 -4.3742 8.5687 3.1262 -5.4336 2.3074 -11.6454 -4.3742 8.5687 41.4618 37.1568 -43.2772 13.3574 3.9905 -14.2123 -6.2164 8.7447 18.4615 -4.8467 -879.2691 -553.7102 -394.7561 -129.4914 21.6134 -17.1300 40.3068 -45.6715 63.3240 -193.6250 -162.6450 -164.9716 -5.9948 -22.1487 -24.6147 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3613179 RMSD=7.984e-10 PG=C01 [X(H14O7)] 0 -2.6432826361 1.2128852344 0.5882893042 0 -2.9597432875 1.4463564402 -0.293063114 0 -1.7442986492 1.6036662705 0.6470283687 0 1.7900170884 1.2822348236 -1.7799893459 0 0.0069430903 1.9980325874 0.7695952234 0 0.348413715 1.8398396011 -0.143402451 0 -0.000217343 -1.304194639 -1.6177126547 0 -0.3489730334 -1.8295474199 -2.3477611262 0 0.2950362264 2.8858829452 1.014550925 0 -0.6431016181 -1.3853915258 -0.8703038887 0 0.8261591976 1.3272523789 -1.7488392477 0 0.5303539518 0.390893973 -1.7754674449 0 2.3796493017 -1.5006286779 -0.1993057337 0 1.5996990909 -1.5460899972 -0.7910661103 0 2.6018420201 -2.4199456292 -0.0064247935 0 -1.514855677 -1.3628024409 0.6464124657 0 -0.7318041204 -1.1399510752 1.1940427695 0 -2.0112506547 -0.5187311259 0.6028155336 0 0.8359400409 -0.4480972538 1.9178194444 0 0.6260174722 0.4570485914 1.6142306219 0 1.4460245554 -0.8009614949 1.2375875269 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:-2.6433,1.2129,.5883;-2.9597,1.4464,-.2931;-1.7443,1.6037,.647;1.79,1.2822,-1.78;.0069,1.998,.7696;.3484,1.8398,-.1434;-.0002,-1.3042,-1.6177;-.349,-1.8295,-2.3478;.295,2.8859,1.0146;-.6431,-1.3854,-.8703;.8262,1.3273,-1.7488;.5304,.3909,-1.7755;2.3796,-1.5006,-.1993;1.5997,-1.5461,-.7911;2.6018,-2.4199,-.0064;-1.5149,-1.3628,.6464;-.7318,-1.14,1.194;-2.0113,-.5187,.6028;.8359,-.4481,1.9178;.626,.457,1.6142;1.446,-.801,1.2376; 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/ CONF13 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 35 392.0151140985 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) -0.0185637325 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 0.965110 0.000000 0.982004 1.544611 0.000000 5.026699 4.979770 4.299433 0.000000 2.770022 3.199190 1.799276 3.192507 0.000000 3.143039 3.334836 2.249445 2.251124 0.987518 0.000000 4.264731 4.251943 4.077564 3.149744 4.074800 3.489998 0.000000 4.810472 4.665774 4.764730 3.818486 4.949238 4.337044 0.964674 0.000000 3.407982 3.791527 2.436809 3.551916 0.965028 1.561381 4.957090 5.827107 0.000000 3.588769 3.703894 3.528371 3.723416 3.815676 3.451609 0.989198 1.570562 4.761992 0.000000 4.184767 4.057897 3.524747 0.965411 2.731954 1.751689 2.761269 3.421261 3.216791 3.207645 0.000000 4.041656 3.936026 3.537421 1.543133 3.055192 2.190019 1.783176 2.455829 3.750273 2.313333 0.982332 0.000000 5.763099 6.099395 5.230667 3.254313 4.336950 3.909958 2.777450 3.488471 5.006051 3.098474 3.579287 3.079292 0.000000 5.245709 5.476427 4.813668 3.002268 4.187283 3.667384 1.817028 2.510173 4.960321 2.249946 3.125986 2.421663 0.980086 0.000000 6.408001 6.779505 5.958640 4.184583 5.182108 4.821045 3.257585 3.812838 5.874995 3.513723 4.497838 3.914255 0.965255 1.543883 0.000000 2.812631 3.295708 2.975329 4.879122 3.691376 3.788469 2.724670 3.246877 4.632770 1.749541 4.295809 3.622684 3.987657 3.435170 4.300110 0.000000 3.091363 3.723464 2.975198 4.590363 3.251591 3.440172 2.910011 3.628564 4.158600 2.080778 4.144261 3.571347 3.428214 3.088934 3.767321 0.981189 0.000000 1.843413 2.358772 2.139577 4.834343 3.230328 3.418730 3.097088 3.631433 4.132781 2.189295 4.121751 3.597694 4.570287 4.004664 5.026571 0.980186 1.540275 0.000000 4.078174 4.783740 3.533026 4.192625 2.826518 3.117847 3.732566 4.637629 3.496269 3.292372 4.073862 3.799692 2.823664 3.021089 3.272508 2.824783 1.860198 3.136992 0.000000 3.508870 4.180213 2.805104 3.681923 1.863141 2.253541 3.733578 4.677233 2.523569 3.343376 3.479591 3.391693 3.193218 3.278120 3.848052 2.971846 2.137907 2.988359 0.977508 0.000000 4.604302 5.177270 4.038460 3.682908 3.181877 3.175801 3.240000 4.139412 3.868765 3.024767 3.719176 3.367116 1.850906 2.166626 2.346186 3.071150 2.204484 3.526378 0.979506 1.548180 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:-2.9031,-.3821,-.4661;-3.0412,.0763,-1.3042;-2.4376,.2674,.1047;1.1628,2.5716,-.3568;-1.3264,1.2392,1.1334;-.7221,1.6722,.4834;1.1773,-.2765,-1.7017;1.3999,-.4995,-2.6134;-1.6681,1.9456,1.6951;.5177,-.946,-1.3932;.3768,2.1984,-.7751;.6803,1.3506,-1.1677;2.7584,-.107,.5756;2.3366,-.1911,-.3051;3.3966,-.8299,.6179;-.5887,-1.9795,-.5164;-.2524,-1.7339,.372;-1.4392,-1.4966,-.5806;.3843,-.8777,1.8958;-.2062,-.1103,1.7621;1.2444,-.595,1.5219; 1.3591238 0.9552277 0.8957957 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= 1.74D-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 -535.366818675481 -535.380396659450 -0.013577983970 -535.380459953303 -0.000063293853 -535.380472055726 -0.000012102422 -535.380478713711 -0.000006657985 -535.380478760760 -0.000000047049 -535.380478775215 -0.000000014455 -535.380478775418 -0.000000000203 -535.380478775 8 5.334623744648e+02 -2.049873573783e+03 5.890257046680e+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. PT511S Mon Apr 24 15:36:50 2023 -19.12997 -19.12895 -19.12582 -19.12395 -19.12280 -19.11367 -19.11165 -1.02757 -1.01928 -1.01297 -1.01000 -1.00257 -0.99997 -0.98861 -0.54516 -0.54046 -0.53015 -0.52943 -0.52727 -0.51993 -0.51779 -0.42954 -0.42669 -0.41187 -0.40045 -0.39490 -0.39020 -0.37402 -0.33075 -0.32848 -0.32441 -0.32325 -0.32323 -0.31788 -0.31135 0.00566 0.04170 0.05279 0.05889 0.07785 0.08796 0.10761 0.11118 0.11730 0.13593 0.14758 0.14796 0.15206 0.15763 0.16166 0.16906 0.17617 0.18686 0.19817 0.20580 0.20946 0.21413 0.21985 0.22973 0.23302 0.24191 0.25592 0.26334 0.26494 0.27160 0.27406 0.27670 0.28280 0.28361 0.29268 0.32845 0.35231 0.36151 0.41697 0.43594 0.44636 0.46000 0.48547 0.49642 0.49912 0.50747 0.52351 0.52819 0.53476 0.54284 0.54374 0.55696 0.56862 0.57932 0.59360 0.60593 0.61685 0.63406 0.64108 0.65405 0.66103 0.68262 0.70362 0.71376 0.72384 0.72961 0.73956 0.75471 0.76834 0.80143 0.80778 0.81409 0.82922 0.84485 0.85695 0.86842 0.87727 0.88908 0.90038 0.90557 0.91342 0.91919 0.92718 0.93599 0.94280 0.95372 0.95968 0.97650 0.99485 0.99843 1.01025 1.01796 1.01899 1.02594 1.05005 1.05353 1.05810 1.06970 1.07884 1.08101 1.08681 1.09997 1.11386 1.11867 1.12578 1.13015 1.15644 1.18068 1.19056 1.19840 1.20847 1.21973 1.23771 1.25085 1.26748 1.27302 1.28944 1.31368 1.32409 1.34298 1.35313 1.36778 1.37572 1.40224 1.41034 1.42195 1.43983 1.45505 1.46951 1.51278 1.52113 1.52623 1.54157 1.55243 1.57635 1.58003 1.59607 1.60832 1.61891 1.63008 1.64689 1.70530 1.73100 1.76351 1.78794 1.82185 1.85669 1.87312 1.92311 1.95283 2.03039 2.07491 2.08175 2.17421 2.17504 2.18812 2.22303 2.25075 2.30220 2.30565 2.34706 2.69208 2.70876 2.72236 2.73370 2.73798 2.74636 2.76707 2.79659 2.80919 2.84106 2.86262 2.91009 2.96136 2.98424 3.08153 3.10526 3.12245 3.15191 3.16232 3.18509 3.20149 3.21983 3.24190 3.25287 3.28019 3.31325 3.31735 3.33074 3.33232 3.35543 3.36856 3.38273 3.39910 3.41118 3.42068 3.43841 3.45423 3.46981 3.47607 3.48422 3.48913 3.50868 3.52159 3.53696 3.54951 3.55559 3.58002 3.58826 3.62086 3.78839 3.80328 3.81487 3.85322 3.87504 3.93038 3.96064 4.01548 4.01976 4.04429 4.05491 4.06662 4.11205 4.13427 4.14415 4.16365 4.19145 4.20828 4.22222 4.22401 4.25839 4.29894 4.31375 4.34081 4.36249 4.38189 4.40146 4.42168 4.63080 4.64065 4.65039 4.65433 4.65855 4.75997 4.77230 4.81446 4.84334 4.85936 4.87875 4.88585 4.90234 4.91109 5.01126 5.01425 5.03555 5.04259 5.05333 5.14120 5.14921 5.15164 5.18147 5.18963 5.21321 5.21477 5.23516 5.25462 5.26268 5.28157 5.28838 5.30321 5.30909 5.31859 5.32572 5.35132 5.35833 5.36984 5.38914 5.39518 5.40227 5.40513 5.42371 5.43650 5.45781 5.46044 5.48034 5.54832 5.56589 5.57719 5.58739 5.58914 5.60075 5.60266 5.60361 5.62037 5.62555 5.65430 5.67740 5.71895 5.73493 5.73908 5.77062 5.78829 5.80508 5.80906 5.86906 5.88012 5.90300 5.94009 6.92902 6.93866 6.95322 6.97043 6.99120 6.99729 7.00592 7.01077 7.03438 7.04291 7.07120 7.08455 7.10542 7.15663 14.35384 14.35974 14.37223 14.37676 14.38024 14.38193 14.38468 14.38832 14.39697 14.40178 14.40891 14.41220 14.43447 14.44991 14.45347 14.45923 14.46801 14.47803 14.48906 14.49533 14.50576 14.66886 14.67120 14.68097 14.68239 14.68647 14.69899 14.72085 15.05709 15.06156 15.07019 15.07329 15.07554 15.08334 15.08667 50.00023 50.00994 50.02133 50.03947 50.05828 50.07102 50.07781 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 -0.768517 0.287518 0.464504 0.289087 -0.758192 0.482380 -0.754084 0.310160 0.304458 0.458162 -0.749005 0.448802 -0.759938 0.450886 0.293145 -0.833243 0.398641 0.429048 -0.825244 0.405090 0.426343 -0.00000 2.5582 4.4101 -3.4325 6.1462 -43.7801 -51.8871 -44.4386 -11.1308 -4.2122 8.2911 2.9218 -5.1852 2.2633 -11.1308 -4.2122 8.2911 39.6367 35.8728 -42.0414 12.7858 3.4037 -13.2592 -6.1001 8.0809 17.8979 -4.8389 -872.2782 -545.4812 -390.8198 -122.9025 23.0412 -16.5322 39.3109 -45.3383 60.7141 -192.8115 -161.7091 -162.6038 -5.0951 -20.9228 -24.7029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTA LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF13 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3804788 RMSD=7.984e-09 Dipole=0.8569435,0.4708523,-2.2115872 Quadrupole=-4.1577729,8.9983976,-4.8406247,-2.0402279,3.9499212,6.8472213 PG=C01 [X(H14O7)] 0 -2.6432826361 1.2128852344 0.5882893042 0 -2.9597432875 1.4463564402 -0.293063114 0 -1.7442986492 1.6036662705 0.6470283687 0 1.7900170884 1.2822348236 -1.7799893459 0 0.0069430903 1.9980325874 0.7695952234 0 0.348413715 1.8398396011 -0.143402451 0 -0.000217343 -1.304194639 -1.6177126547 0 -0.3489730334 -1.8295474199 -2.3477611262 0 0.2950362264 2.8858829452 1.014550925 0 -0.6431016181 -1.3853915258 -0.8703038887 0 0.8261591976 1.3272523789 -1.7488392477 0 0.5303539518 0.390893973 -1.7754674449 0 2.3796493017 -1.5006286779 -0.1993057337 0 1.5996990909 -1.5460899972 -0.7910661103 0 2.6018420201 -2.4199456292 -0.0064247935 0 -1.514855677 -1.3628024409 0.6464124657 0 -0.7318041204 -1.1399510752 1.1940427695 0 -2.0112506547 -0.5187311259 0.6028155336 0 0.8359400409 -0.4480972538 1.9178194444 0 0.6260174722 0.4570485914 1.6142306219 0 1.4460245554 -0.8009614949 1.2375875269