Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF142 gas 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 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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.2899;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7113,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071373/Gau-17860.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071373/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF142 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization 7H2O-solo/ CONF142 gas 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 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.958 1.0009 1.7751 1.6136 0.9801 0.9879 0.9579 1.6953 1.672 0.9889 0.9579 1.6814 0.959 1.7234 0.9724 0.9666 1.9001 0.958 0.9848 0.965 0.9871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 6 6 9 6 6 8 4 4 12 8 8 14 13 14 14 17 3 3 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 4 4 11 9 21 21 8 10 10 12 18 18 14 15 15 16 17 18 18 20 21 21 107.5033 124.8158 100.5182 160.4395 105.6983 106.445 114.3681 106.8048 115.1858 105.863 105.0903 97.3027 110.8872 110.9572 107.9714 103.4586 163.8654 119.7117 100.7976 106.7967 103.625 112.648 105.1586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 11 5 1 5 7 11 5 3 6 8 18 21 3 6 8 18 21 19 7 13 16 19 19 7 13 16 19 7 1 19 3 13 7 1 19 3 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 179.329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 173.3624 174.928 166.4249 173.6379 190.5306 179.8519 181.5578 181.3957 178.8658 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 2 2 4 4 2 3 1 1 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 15 13 13 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 14 19 19 19 19 4 4 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 14 14 16 16 20 21 20 21 11 11 12 18 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 16 16 17 18 171.4303 -76.8902 39.6178 151.2973 -147.1625 -27.0488 91.3069 -22.6994 -121.8349 121.4015 -1.4519 -118.2154 -46.8948 63.106 68.6373 178.6381 -51.8508 59.8273 70.2179 -178.1039 -37.4481 -164.1154 -144.6979 88.6348 104.3744 -11.1812 162.2259 45.6393 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 385.5025420666 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= 2.90D-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 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00122 0.00241 0.00384 0.00540 0.00551 0.01004 0.01117 0.01414 0.01498 0.01583 0.02145 0.02505 0.02741 0.03123 0.03505 0.03784 0.03997 0.04138 0.04683 0.04897 0.04899 0.06128 0.06353 0.06808 0.07184 0.07770 0.08239 0.08716 0.08934 0.09691 0.09851 0.10667 0.10997 0.13094 0.13386 0.14661 0.15652 0.16530 0.18255 0.20252 0.27159 0.32010 0.46313 0.49112 0.49928 0.50053 0.51136 0.51960 0.53283 0.54647 0.54840 0.55737 0.55938 0.55997 0.56021 0.63060 -8.87095395e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81645 1.89241 3.40445 3.11638 1.85383 1.86118 1.81581 3.34265 3.27879 1.86872 1.81570 3.24486 1.81697 3.32197 1.83888 1.83727 3.67614 1.81667 1.86209 1.83558 1.85657 1.88151 2.22261 1.78428 2.78503 1.85834 1.88083 2.13609 1.87306 2.18170 1.85914 1.85278 1.75130 2.11805 1.96750 1.90566 1.80550 2.80333 2.16481 1.76344 1.87340 1.80476 1.99838 1.84458 3.10888 2.95925 3.02352 2.81906 3.00478 3.39519 3.19138 3.12805 3.23925 3.12642 3.07893 -1.24799 0.69059 2.64686 -2.86525 -0.70134 2.13929 -0.07946 -2.46325 1.65732 -0.17638 -2.33899 -0.73361 1.19088 1.40709 -2.95161 -0.82482 1.14450 1.54094 -2.77292 -0.77379 -3.06956 -2.73370 1.25372 1.84922 -0.20693 2.98993 0.89769 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00003 0.00038 -0.00003 -0.00004 0.00003 0.00001 -0.00006 -0.00002 0.00003 0.00001 -0.00013 0.00001 -0.00023 0.00002 0.00003 -0.00011 0.00001 0.00003 0.00003 0.00003 0.00009 -0.00003 0.00007 0.00016 0.00007 -0.00014 0.00001 -0.00010 -0.00007 0.00011 0.00005 0.00024 -0.00003 0.00002 -0.00017 0.00001 0.00014 -0.00001 0.00024 0.00015 -0.00019 0.00011 -0.00004 0.00004 0.00008 0.00008 -0.00050 0.00016 0.00006 0.00009 -0.00029 0.00033 0.00001 -0.00048 -0.00062 -0.00052 -0.00065 0.00063 0.00082 -0.00060 -0.00070 -0.00063 -0.00063 -0.00061 -0.00062 0.00052 0.00037 0.00054 0.00039 0.00021 0.00015 0.00025 0.00019 0.00019 0.00004 0.00006 -0.00009 -0.00009 0.00009 0.00072 0.00032 -0.00000 -0.00002 -0.00014 -0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 0.00003 -0.00000 -0.00002 -0.00022 -0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00010 -0.00002 -0.00004 0.00000 -0.00001 -0.00029 0.00020 -0.00033 -0.00001 -0.00000 -0.00015 0.00018 0.00018 0.00002 -0.00003 0.00008 -0.00005 0.00007 -0.00008 0.00007 0.00012 -0.00001 0.00014 0.00003 -0.00027 0.00020 -0.00018 0.00006 0.00001 0.00002 -0.00005 0.00012 -0.00002 0.00007 0.00017 0.00026 0.00007 -0.00007 0.00010 -0.00003 0.00013 0.00020 -0.00024 -0.00018 0.00020 0.00029 -0.00009 -0.00001 0.00042 0.00043 0.00010 0.00010 0.00013 0.00018 0.00014 0.00020 -0.00012 -0.00021 -0.00027 -0.00021 0.00000 0.00002 0.00024 -0.00004 -0.00003 0.00002 0.00000 -0.00016 -0.00003 0.00001 0.00000 -0.00014 0.00000 -0.00020 0.00001 0.00001 -0.00033 0.00001 0.00002 0.00001 0.00003 0.00006 -0.00013 0.00005 0.00013 0.00007 -0.00015 -0.00029 0.00010 -0.00040 0.00010 0.00004 0.00009 0.00015 0.00020 -0.00015 -0.00002 0.00022 -0.00006 0.00031 0.00007 -0.00013 0.00024 -0.00004 0.00018 0.00010 -0.00019 -0.00030 -0.00002 0.00011 0.00010 -0.00027 0.00028 0.00013 -0.00051 -0.00055 -0.00034 -0.00039 0.00071 0.00075 -0.00050 -0.00073 -0.00049 -0.00043 -0.00085 -0.00080 0.00072 0.00066 0.00044 0.00037 0.00064 0.00058 0.00035 0.00029 0.00032 0.00022 0.00020 0.00010 -0.00021 -0.00012 0.00044 0.00011 1.81646 1.89242 3.40469 3.11634 1.85381 1.86119 1.81582 3.34249 3.27877 1.86873 1.81570 3.24473 1.81698 3.32176 1.83889 1.83727 3.67581 1.81668 1.86211 1.83559 1.85660 1.88157 2.22248 1.78434 2.78516 1.85841 1.88068 2.13581 1.87316 2.18130 1.85925 1.85282 1.75139 2.11820 1.96769 1.90551 1.80548 2.80355 2.16475 1.76376 1.87347 1.80464 1.99862 1.84454 3.10907 2.95936 3.02333 2.81875 3.00475 3.39530 3.19149 3.12778 3.23953 3.12654 3.07842 -1.24854 0.69025 2.64647 -2.86454 -0.70059 2.13880 -0.08019 -2.46374 1.65689 -0.17723 -2.33979 -0.73289 1.19154 1.40753 -2.95123 -0.82419 1.14508 1.54129 -2.77262 -0.77347 -3.06934 -2.73350 1.25382 1.84901 -0.20705 2.99037 0.89780 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.001282 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.981397e-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 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9612 1.0014 1.8016 1.6491 0.981 0.9849 0.9609 1.7689 1.7351 0.9889 0.9608 1.7171 0.9615 1.7579 0.9731 0.9722 1.9453 0.9613 0.9854 0.9713 0.9825 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 6 6 9 6 6 8 4 4 12 8 8 14 13 14 14 17 3 3 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 4 4 11 9 21 21 8 10 10 12 18 18 14 15 15 16 17 18 18 20 21 21 107.8023 127.3464 102.2319 159.5707 106.4748 107.7637 122.389 107.3183 125.0021 106.5211 106.1563 100.3419 121.3555 112.7292 109.1861 103.4476 160.6189 124.0346 101.0378 107.3379 103.4053 114.4987 105.6866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A24 A25 A26 A27 A28 A29 A30 A31 A32 1 5 7 11 5 1 5 7 11 3 6 8 18 21 3 6 8 18 19 7 13 16 19 19 7 13 16 7 1 19 3 13 7 1 19 3 -1 -1 -1 -1 -1 -2 -2 -2 -2 178.1259 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 169.5527 173.2348 161.5201 172.161 194.5299 182.8529 179.2242 185.5953 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 2 2 4 4 2 3 1 1 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 15 13 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 19 19 19 19 4 4 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 14 14 16 20 21 20 21 11 11 12 18 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 16 16 17 176.4097 -71.5043 39.568 151.654 -164.1665 -40.1839 122.5725 -4.5525 -141.1336 94.9575 -10.1056 -134.0145 -42.0327 68.2325 80.6201 -169.1147 -47.2587 65.5752 88.2896 -158.8764 -44.3347 -175.8726 -156.6295 71.8327 105.9523 -11.8562 171.3101 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0177607020 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:.963,-.1103,1.8321;.8417,.0864,2.7618;.5373,.6297,1.3097;2.5357,-.2199,1.0161;-2.6536,1.4609,-.0778;-2.7915,.4894,-.1919;-2.8577,-1.1785,-.29;-1.927,-1.506,-.2232;-3.1898,1.7121,.6753;-3.1987,-1.5251,-1.1153;3.2191,-.1603,.3161;3.6068,.7108,.4191;-.2989,-1.917,-.137;.2199,-1.4229,-.7945;.0452,-1.5969,.7077;1.379,-.1817,-1.6467;1.7143,-.3703,-2.524;2.1516,-.2017,-1.0363;-.0062,1.7114,.2427;.3411,1.3939,-.5998;-.988,1.6867,.143; 0.000000 0.958017 0.000000 1.000859 1.579961 0.000000 1.775143 2.451700 2.191234 0.000000 4.381365 4.708449 3.577456 5.563344 0.000000 4.307218 4.699613 3.654501 5.508266 0.987919 0.000000 4.499095 4.959708 4.165905 5.631485 2.655766 1.672015 0.000000 3.811097 4.371723 3.603354 4.806870 3.058041 2.174756 0.988880 0.000000 4.680267 4.821704 3.932592 6.052246 0.957939 1.551048 3.065500 3.571808 0.000000 5.292332 5.827006 4.947938 6.255424 3.207788 2.253115 0.957949 1.553517 3.699412 0.000000 2.718586 3.419714 2.967048 0.980130 6.105117 6.066882 6.191261 5.346443 6.686448 6.715672 0.000000 3.108075 3.677436 3.197067 1.539397 6.324728 6.431161 6.772123 5.995800 6.874683 7.325882 0.958998 0.000000 2.955269 3.703718 3.045966 3.499244 4.118090 3.465037 2.667663 1.681438 4.710336 3.085429 3.958223 4.740109 0.000000 3.028871 3.913057 2.956648 3.176274 4.133657 3.617731 3.128232 2.223158 4.859436 3.435143 3.438462 4.182897 0.972411 0.000000 2.077619 2.772595 2.358476 2.862512 4.153408 3.634317 3.097934 2.182781 4.627670 3.721770 3.505855 4.253659 0.966617 1.522322 0.000000 3.504241 4.449149 3.179131 2.903419 4.628333 4.467582 4.558939 3.835323 5.463637 4.800276 2.690510 3.166534 2.847063 1.900100 3.053685 0.000000 4.428036 5.376773 4.133127 3.637285 5.330691 5.145850 5.152439 4.454523 6.214648 5.239851 3.220966 3.662257 3.484713 2.516457 3.838573 0.958001 0.000000 3.106240 4.027955 2.966645 2.088148 5.174290 5.062059 5.157934 4.358599 5.926417 5.512130 1.723448 2.251329 3.123436 2.298115 3.070041 0.984805 1.559767 0.000000 2.604594 3.115269 1.613641 3.284688 2.678455 3.072409 4.094599 3.775943 3.212795 4.744559 3.729774 3.753136 3.659874 3.309149 3.341153 3.011991 3.866298 3.154668 0.000000 2.926354 3.641484 2.066108 3.167327 3.040574 3.285904 4.116425 3.700680 3.767478 4.616924 3.396693 3.488528 3.403747 2.826075 3.277470 2.157647 2.949662 2.452435 0.965040 0.000000 3.144622 3.573029 2.192041 4.100473 1.695275 2.190478 3.448526 3.347978 2.265324 4.097087 4.597953 4.705392 3.679647 3.465176 3.488304 3.506617 4.318182 3.848896 0.987146 1.550475 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:-1.1149,-.5834,1.6239;-1.0519,-1.1004,2.428;-.6352,-1.0868,.904;-2.6308,-.1893,.7885;2.6637,-1.364,-.452;2.7831,-.4161,-.2009;2.8115,1.1761,.3089;1.8701,1.4575,.4202;3.1539,-1.8682,.1985;3.1985,1.7957,-.3107;-3.2632,.0057,.0656;-3.6337,-.8446,-.1782;.2295,1.8096,.5286;-.23,1.5838,-.2981;-.1626,1.2078,1.1755;-1.2951,.7301,-1.6199;-1.5749,1.2205,-2.3938;-2.1077,.5296,-1.1009;.0082,-1.7139,-.4364;-.2893,-1.1156,-1.1327;.9935,-1.6547,-.4487; 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0.000000 0.961226 0.000000 1.001420 1.585998 0.000000 1.801557 2.504113 2.238956 0.000000 4.493294 4.823350 3.686589 5.683843 0.000000 4.404497 4.761370 3.755699 5.642974 0.984892 0.000000 4.466637 4.852973 4.164256 5.661853 2.708748 1.735063 0.000000 3.787496 4.285061 3.603212 4.830511 3.092988 2.238265 0.988882 0.000000 4.997008 5.162653 4.214063 6.343647 0.960887 1.558874 3.179593 3.720439 0.000000 5.308427 5.736683 5.042447 6.376725 3.385174 2.417878 0.960825 1.562515 3.840920 0.000000 2.742323 3.481508 3.027491 0.981006 6.212998 6.193118 6.214779 5.349603 6.946134 6.853777 0.000000 3.240129 3.836860 3.449345 1.552993 6.712531 6.808612 6.996088 6.174719 7.400506 7.678259 0.961502 0.000000 2.876167 3.591683 2.977747 3.436629 4.123227 3.526732 2.701565 1.717108 4.873178 3.165226 3.855756 4.756172 0.000000 3.005542 3.870710 2.936185 3.166688 4.118317 3.677095 3.189988 2.277403 4.973573 3.617347 3.385620 4.269944 0.973091 0.000000 1.971152 2.645312 2.262694 2.765941 4.205114 3.730203 3.136432 2.234053 4.870402 3.783063 3.376720 4.223865 0.972239 1.527150 0.000000 3.511829 4.461417 3.173832 2.934748 4.587136 4.536289 4.683502 3.941987 5.499269 5.140851 2.707621 3.346867 2.881430 1.945329 3.053348 0.000000 4.460912 5.412821 4.123859 3.714869 5.192258 5.150532 5.281677 4.576987 6.131200 5.611520 3.290995 3.847765 3.580033 2.608041 3.896454 0.961341 0.000000 3.182333 4.118909 3.039020 2.161435 5.225716 5.194804 5.290837 4.474877 6.085376 5.816483 1.757910 2.402863 3.156668 2.342919 3.084228 0.985376 1.568354 0.000000 2.631079 3.181197 1.649118 3.325166 2.745325 3.147674 4.120065 3.772014 3.382455 4.938083 3.782140 4.098673 3.555818 3.210062 3.237367 2.871935 3.664971 3.115594 0.000000 2.928723 3.679714 2.099011 3.177625 3.109516 3.388590 4.174742 3.709533 3.909323 4.875847 3.414493 3.811630 3.278259 2.695632 3.149012 1.977788 2.711181 2.371125 0.971345 0.000000 3.194749 3.647769 2.242430 4.154716 1.768853 2.271975 3.503180 3.371460 2.423438 4.314844 4.651003 5.042656 3.616799 3.392286 3.443271 3.385335 4.116386 3.826819 0.982452 1.557165 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:-1.1117,-.2123,1.7233;-.996,-.4787,2.6396;-.6246,-.8722,1.1488;-2.6641,-.0041,.8333;2.735,-1.39,-.2783;2.8809,-.4282,-.124;2.8148,1.2751,.1997;1.8635,1.5436,.1708;3.3773,-1.8537,.2655;3.3032,1.9472,-.2829;-3.2864,.0983,.0819;-3.9191,-.6216,.1584;.1679,1.8109,.129;-.2558,1.4164,-.6533;-.248,1.3417,.8721;-1.3031,.2055,-1.7583;-1.5186,.3693,-2.6807;-2.1519,.1804,-1.2584;.017,-1.7342,-.1022;-.3117,-1.2684,-.8886;.997,-1.6976,-.1619; 1.6942697 0.7745211 0.7097759 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 245 245 245 245 245 MxSgAt= 21 MxSgA2= 21. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -3.35233215e-01 -3.74949786e-01 -1.21561951e-01 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 0.000496821 -0.003773522 -0.002400864 -0.000376233 0.000262254 0.003331562 -0.000885110 0.001472954 0.000771358 -0.000737346 -0.000066774 0.002421676 0.001804320 0.001579508 -0.001262188 -0.001155261 -0.001151859 0.000478334 -0.000880785 0.001629018 0.001531201 0.001150643 -0.001561283 -0.000483276 -0.003143605 0.001558262 0.002205589 -0.002082562 -0.002361333 -0.002622865 -0.000670958 -0.002022221 -0.002261592 0.002673875 0.002700479 0.001017842 -0.001728880 -0.001531064 -0.000333435 0.001950908 0.001452571 -0.001969251 0.002333681 0.001213021 0.003785797 -0.004481181 0.000929531 0.002688841 0.000980380 -0.000197078 -0.003460444 0.002796046 -0.000354170 0.000133319 0.001001342 0.000639467 0.001346749 0.001531689 -0.001162900 -0.004046223 -0.000577785 0.000745137 -0.000872128 0.004481181 0.001915549 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.322986974407 -535.322987446559 -0.000000472151 -535.322987440069 0.000000006490 -535.322987457421 -0.000000017352 -535.322987457554 -0.000000000133 -535.322987457568 -0.000000000014 -535.322987458 6 5.336088924866e+02 -2.033973035895e+03 5.813575926550e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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) PT4262.900S Mon Apr 24 11:15:24 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 -0.757682 0.303508 0.391587 0.376369 -0.693116 0.418548 -0.702269 0.426595 0.261716 0.267342 -0.622000 0.259564 -0.621212 0.348544 0.308743 -0.730350 0.307211 0.392065 -0.663072 0.288248 0.439661 -0.00000 -19.14169 -19.13749 -19.13684 -19.11808 -19.11791 -19.11370 -19.11062 -1.03824 -1.02639 -1.02057 -1.01463 -1.00740 -0.99566 -0.99256 -0.56701 -0.55337 -0.54343 -0.53937 -0.52793 -0.52429 -0.51973 -0.44348 -0.42370 -0.41452 -0.41097 -0.38319 -0.38132 -0.35968 -0.33983 -0.33747 -0.32917 -0.31860 -0.31768 -0.30980 -0.30695 -0.00240 0.02699 0.03114 0.04951 0.05498 0.09268 0.09356 0.10785 0.12198 0.12748 0.12942 0.13838 0.13861 0.15467 0.16643 0.17088 0.18612 0.19284 0.19694 0.20126 0.20812 0.21389 0.21903 0.22368 0.22761 0.24138 0.25444 0.25841 0.26316 0.26906 0.27479 0.28383 0.29935 0.30180 0.32327 0.33020 0.33395 0.35165 0.36470 0.41618 0.44408 0.48939 0.49860 0.50030 0.51044 0.52438 0.54445 0.55233 0.57078 0.57312 0.58496 0.59244 0.61069 0.61440 0.62123 0.67242 0.91729 0.92411 0.95318 0.95746 0.97064 0.97789 0.99230 0.99378 1.00575 1.01928 1.03158 1.03828 1.04970 1.05451 1.06719 1.07429 1.08128 1.08935 1.09904 1.12199 1.13112 1.20985 1.22747 1.26148 1.26456 1.27727 1.28770 1.30172 1.30578 1.33300 1.34113 1.35620 1.37038 1.38168 1.39213 1.41526 1.43070 1.45073 1.46852 1.48653 1.53095 1.54957 1.56428 1.57733 1.59530 1.63000 1.64493 1.65773 1.68490 1.68719 1.72849 1.75952 1.78857 1.79607 1.84506 1.85805 2.00682 2.02123 2.02589 2.03232 2.04446 2.14764 2.19993 2.25497 2.28952 2.30737 2.31474 2.32481 2.36726 2.39309 2.46678 2.47625 2.48815 2.49813 2.50494 2.60742 2.63425 2.66307 2.69350 2.70432 2.74764 2.76563 2.78778 2.82955 3.06094 3.07059 3.10077 3.10348 3.11279 3.12787 3.13470 3.14317 3.15133 3.15742 3.16676 3.17368 3.19557 3.21535 3.29073 3.30953 3.31219 3.31787 3.32087 3.33941 3.40141 3.67229 3.67684 3.69239 3.70180 3.71559 3.75566 3.76534 3.88915 3.89254 3.89995 3.91608 3.92055 3.94512 3.94684 4.96419 4.97262 4.98170 4.99076 5.00311 5.02111 5.05358 5.35487 5.38652 5.39208 5.39621 5.41063 5.43849 5.47667 5.62762 5.64595 5.65803 5.66898 5.67431 5.69212 5.71699 49.85703 49.87986 49.88199 49.89821 49.92156 49.93830 49.96314 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 -0.740235 0.309642 0.381673 0.364785 -0.691344 0.410838 -0.701912 0.413431 0.267139 0.273615 -0.629294 0.268169 -0.621435 0.339420 0.316955 -0.715376 0.311592 0.375798 -0.657047 0.304915 0.418669 -0.00000 -3.69083038e-01 -3.51973685e-01 1.81175160e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9381 -0.8946 0.0461 1.2971 -37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404 4.8274 -10.6482 5.8208 5.4900 1.7678 -7.0404 4.8802 1.9389 -0.8905 16.8013 -21.3614 -2.2796 -21.2243 -0.3718 0.6215 -9.5520 -1017.8256 -491.4109 -184.7604 90.3152 6.4584 11.4674 -19.4661 19.9567 -29.2086 -215.4744 -249.9921 -124.3502 -54.3030 0.4208 -0.4349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3229875 8.222E-9 1.17E-5 3.9437364,-9.529669,5.5859326,3.5782846,-0.6564804,3.3026868 C01 [X(H14O7)] 0.3748428 0.3317475 0.0993602 -0.000004602 0.000002244 -0.000007641 0.000005975 0.000000494 0.000004377 0.000004124 0.000004105 -0.000006964 -0.000007396 -0.000005583 0.000001779 0.000000025 -0.000007857 0.000000888 -0.000006046 -0.000002270 -0.000006909 0.000031325 0.000002467 0.000007390 -0.000006685 -0.000021259 0.000008614 0.000004708 0.000007711 0.000001014 -0.000008462 0.000012075 -0.000001684 0.000005394 0.000022370 -0.000014048 0.000005644 -0.000010781 0.000010293 -0.000018629 0.000005792 -0.000014275 0.000020512 0.000017780 0.000010843 0.000000748 -0.000000341 -0.000007194 -0.000025550 -0.000034305 0.000013688 0.000008202 0.000003715 -0.000001085 0.000002215 0.000008522 -0.000001367 0.000005179 -0.000022715 0.000015548 0.000002602 0.000003827 0.000001644 -0.000019283 0.000014011 -0.000014912 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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0924;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; Gaussian 16 GINC-FUENTE LAMSABHI Optimization 7H2O-solo/ CONF142 gas 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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0923;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; Optimization 7H2O-solo/ CONF142 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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/gas/CONF142/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 1 1 1 3 4 5 5 5 6 7 7 8 11 11 13 13 14 16 16 19 19 2 3 4 19 11 6 9 21 7 8 10 13 12 18 14 15 16 17 18 20 21 0.9612 1.0014 1.8016 1.6491 0.981 0.9849 0.9609 1.7689 1.7351 0.9889 0.9608 1.7171 0.9615 1.7579 0.9731 0.9722 1.9453 0.9613 0.9854 0.9713 0.9825 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 6 6 9 6 6 8 4 4 12 8 8 14 13 14 14 17 3 3 20 1 1 1 4 5 5 5 7 7 7 11 11 11 13 13 13 14 16 16 16 19 19 19 3 4 4 11 9 21 21 8 10 10 12 18 18 14 15 15 16 17 18 18 20 21 21 107.8023 127.3464 102.2319 159.5707 106.4748 107.7637 122.389 107.3183 125.0021 106.5211 106.1563 100.3419 121.3555 112.7292 109.1861 103.4476 160.6189 124.0346 101.0378 107.3379 103.4053 114.4987 105.6866 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 1 5 7 11 5 1 5 7 11 5 3 6 8 18 21 3 6 8 18 21 19 7 13 16 19 19 7 13 16 19 7 1 19 3 13 7 1 19 3 13 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 178.1259 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 169.5527 173.2348 161.5201 172.161 194.5299 182.8529 179.2242 185.5953 179.1306 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 2 2 4 4 2 3 1 1 9 9 21 21 6 6 9 9 6 6 10 10 4 4 12 12 8 15 13 13 1 1 1 1 1 1 4 4 5 5 5 5 5 5 5 5 7 7 7 7 11 11 11 11 13 13 14 14 19 19 19 19 4 4 11 11 7 7 7 7 19 19 19 19 13 13 13 13 16 16 16 16 14 14 16 16 20 21 20 21 11 11 12 18 8 10 8 10 3 20 3 20 14 15 14 15 14 17 14 17 16 16 17 18 176.4097 -71.5043 39.568 151.654 -164.1665 -40.1839 122.5725 -4.5525 -141.1336 94.9575 -10.1056 -134.0145 -42.0327 68.2325 80.6201 -169.1147 -47.2587 65.5752 88.2896 -158.8764 -44.3347 -175.8726 -156.6295 71.8327 105.9523 -11.8562 171.3101 51.4338 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00043 0.00050 0.00072 0.00138 0.00229 0.00265 0.00340 0.00459 0.00571 0.00694 0.00749 0.00942 0.00989 0.01174 0.01280 0.01343 0.01414 0.01613 0.01742 0.01778 0.01927 0.01942 0.02018 0.02143 0.02271 0.02343 0.02387 0.02529 0.02817 0.03032 0.03397 0.04154 0.04738 0.06063 0.06838 0.07092 0.07313 0.08087 0.08866 0.09465 0.11902 0.21624 0.25633 0.41323 0.44227 0.45206 0.46443 0.46483 0.48077 0.48945 0.49388 0.50066 0.54172 0.54298 0.54322 0.54371 0.54409 Angle between quadratic step and forces= 50.57 degrees. 1 2 3 0.00112676 0.00000142 0.00000000 0.00000096 0.00000033 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 1.81645 1.89241 3.40445 3.11638 1.85383 1.86118 1.81581 3.34265 3.27879 1.86872 1.81570 3.24486 1.81697 3.32197 1.83888 1.83727 3.67614 1.81667 1.86209 1.83558 1.85657 1.88151 2.22261 1.78428 2.78503 1.85834 1.88083 2.13609 1.87306 2.18170 1.85914 1.85278 1.75130 2.11805 1.96750 1.90566 1.80550 2.80333 2.16481 1.76344 1.87340 1.80476 1.99838 1.84458 3.10888 2.95925 3.02352 2.81906 3.00478 3.39519 3.19138 3.12805 3.23925 3.12642 3.07893 -1.24799 0.69059 2.64686 -2.86525 -0.70134 2.13929 -0.07946 -2.46325 1.65732 -0.17638 -2.33899 -0.73361 1.19088 1.40709 -2.95161 -0.82482 1.14450 1.54094 -2.77292 -0.77379 -3.06956 -2.73370 1.25372 1.84922 -0.20693 2.98993 0.89769 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00001 -0.00038 -0.00026 0.00004 0.00005 0.00000 -0.00059 -0.00040 0.00003 0.00000 -0.00051 -0.00002 -0.00020 0.00007 -0.00004 -0.00255 0.00001 -0.00000 -0.00002 0.00007 -0.00000 -0.00076 -0.00001 0.00018 0.00012 -0.00093 -0.00076 0.00098 -0.00164 0.00010 0.00016 -0.00019 0.00249 0.00087 -0.00065 -0.00015 0.00108 0.00048 0.00127 -0.00011 -0.00006 0.00120 0.00000 0.00043 0.00015 -0.00055 -0.00009 -0.00033 0.00010 0.00040 -0.00041 0.00090 0.00029 -0.00106 -0.00063 0.00003 0.00046 0.00069 0.00010 0.00260 -0.00019 -0.00082 -0.00068 -0.00221 -0.00207 0.00165 0.00200 0.00023 0.00057 0.00259 0.00236 0.00141 0.00118 0.00085 -0.00030 -0.00013 -0.00128 -0.00094 -0.00051 0.00035 -0.00093 0.00000 0.00001 -0.00038 -0.00026 0.00004 0.00005 0.00000 -0.00059 -0.00040 0.00003 0.00000 -0.00051 -0.00002 -0.00020 0.00007 -0.00004 -0.00255 0.00001 -0.00000 -0.00002 0.00007 -0.00000 -0.00076 -0.00001 0.00018 0.00012 -0.00093 -0.00076 0.00098 -0.00164 0.00010 0.00016 -0.00019 0.00249 0.00087 -0.00065 -0.00014 0.00108 0.00048 0.00127 -0.00011 -0.00006 0.00120 0.00000 0.00043 0.00015 -0.00055 -0.00009 -0.00033 0.00010 0.00040 -0.00041 0.00090 0.00029 -0.00106 -0.00063 0.00003 0.00046 0.00069 0.00010 0.00260 -0.00019 -0.00082 -0.00068 -0.00221 -0.00207 0.00165 0.00200 0.00023 0.00057 0.00259 0.00236 0.00141 0.00118 0.00085 -0.00030 -0.00013 -0.00128 -0.00094 -0.00051 0.00035 -0.00093 1.81646 1.89242 3.40407 3.11612 1.85387 1.86123 1.81582 3.34206 3.27839 1.86874 1.81570 3.24435 1.81695 3.32177 1.83894 1.83723 3.67359 1.81668 1.86209 1.83555 1.85664 1.88150 2.22186 1.78428 2.78521 1.85845 1.87990 2.13534 1.87404 2.18006 1.85924 1.85294 1.75110 2.12054 1.96836 1.90501 1.80536 2.80441 2.16529 1.76472 1.87329 1.80470 1.99958 1.84458 3.10931 2.95940 3.02297 2.81897 3.00445 3.39528 3.19178 3.12765 3.24014 3.12671 3.07787 -1.24862 0.69062 2.64732 -2.86455 -0.70125 2.14190 -0.07965 -2.46407 1.65664 -0.17859 -2.34106 -0.73196 1.19288 1.40731 -2.95104 -0.82223 1.14686 1.54235 -2.77174 -0.77294 -3.06985 -2.73383 1.25244 1.84827 -0.20744 2.99028 0.89676 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000007 0.003600 0.001127 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.829824e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 383.7010664922 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) -0.0175031967 0.000000 0.961226 0.000000 1.001420 1.585998 0.000000 1.801557 2.504113 2.238956 0.000000 4.493294 4.823350 3.686589 5.683843 0.000000 4.404497 4.761370 3.755699 5.642974 0.984892 0.000000 4.466637 4.852973 4.164256 5.661853 2.708748 1.735063 0.000000 3.787496 4.285061 3.603212 4.830511 3.092988 2.238265 0.988882 0.000000 4.997008 5.162653 4.214063 6.343647 0.960887 1.558874 3.179593 3.720439 0.000000 5.308427 5.736683 5.042447 6.376725 3.385174 2.417878 0.960825 1.562515 3.840920 0.000000 2.742323 3.481508 3.027491 0.981006 6.212998 6.193118 6.214779 5.349603 6.946134 6.853777 0.000000 3.240129 3.836860 3.449345 1.552993 6.712531 6.808612 6.996088 6.174719 7.400506 7.678259 0.961502 0.000000 2.876167 3.591683 2.977747 3.436629 4.123227 3.526732 2.701565 1.717108 4.873178 3.165226 3.855756 4.756172 0.000000 3.005542 3.870710 2.936185 3.166688 4.118317 3.677095 3.189988 2.277403 4.973573 3.617347 3.385620 4.269944 0.973091 0.000000 1.971152 2.645312 2.262694 2.765941 4.205114 3.730203 3.136432 2.234053 4.870402 3.783063 3.376720 4.223865 0.972239 1.527150 0.000000 3.511829 4.461417 3.173832 2.934748 4.587136 4.536289 4.683502 3.941987 5.499269 5.140851 2.707621 3.346867 2.881430 1.945329 3.053348 0.000000 4.460912 5.412821 4.123859 3.714869 5.192258 5.150532 5.281677 4.576987 6.131200 5.611520 3.290995 3.847765 3.580033 2.608041 3.896454 0.961341 0.000000 3.182333 4.118909 3.039020 2.161435 5.225716 5.194804 5.290837 4.474877 6.085376 5.816483 1.757910 2.402863 3.156668 2.342919 3.084228 0.985376 1.568354 0.000000 2.631079 3.181197 1.649118 3.325166 2.745325 3.147674 4.120065 3.772014 3.382455 4.938083 3.782140 4.098673 3.555818 3.210062 3.237367 2.871935 3.664971 3.115594 0.000000 2.928723 3.679714 2.099011 3.177625 3.109516 3.388590 4.174742 3.709533 3.909323 4.875847 3.414493 3.811630 3.278259 2.695632 3.149012 1.977788 2.711181 2.371125 0.971345 0.000000 3.194749 3.647769 2.242430 4.154716 1.768853 2.271975 3.503180 3.371460 2.423438 4.314844 4.651003 5.042656 3.616799 3.392286 3.443271 3.385335 4.116386 3.826819 0.982452 1.557165 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:-1.1117,-.2123,1.7233;-.996,-.4787,2.6396;-.6246,-.8722,1.1488;-2.6641,-.0041,.8333;2.735,-1.39,-.2783;2.8809,-.4282,-.124;2.8148,1.2751,.1997;1.8635,1.5436,.1708;3.3773,-1.8537,.2655;3.3032,1.9472,-.2829;-3.2864,.0983,.0819;-3.9191,-.6216,.1584;.1679,1.8109,.129;-.2558,1.4164,-.6533;-.248,1.3417,.8721;-1.3031,.2055,-1.7583;-1.5186,.3693,-2.6807;-2.1519,.1804,-1.2584;.017,-1.7342,-.1022;-.3117,-1.2684,-.8886;.997,-1.6976,-.1619; 1.6942697 0.7745211 0.7097759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987457579 -535.322987458 1 5.336088871575e+02 -2.033973021017e+03 5.813575831069e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6406 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068021. 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= 3.10D+01 1.27D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.08D-14 1.52D-09 XBig12= 1.69D+00 1.67D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.55D-02 1.51D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.07D-05 9.43D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 5.24D-08 2.01D-05. 36 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.39D-11 5.87D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 1.95D-14 2.71D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 354 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 68.028 0.322 58.318 -0.436 -0.455 58.906 74.155 0.665 68.268 0.136 -1.622 72.003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1523.100S Mon Apr 24 11:18:36 2023 -19.14169 -19.13749 -19.13684 -19.11808 -19.11791 -19.11370 -19.11062 -1.03824 -1.02639 -1.02057 -1.01463 -1.00740 -0.99566 -0.99256 -0.56701 -0.55337 -0.54343 -0.53937 -0.52793 -0.52429 -0.51973 -0.44348 -0.42370 -0.41452 -0.41097 -0.38319 -0.38132 -0.35968 -0.33983 -0.33747 -0.32917 -0.31860 -0.31768 -0.30980 -0.30695 -0.00240 0.02699 0.03114 0.04951 0.05498 0.09268 0.09356 0.10785 0.12198 0.12748 0.12942 0.13838 0.13861 0.15467 0.16643 0.17088 0.18612 0.19284 0.19694 0.20126 0.20812 0.21389 0.21903 0.22368 0.22761 0.24138 0.25444 0.25841 0.26316 0.26906 0.27479 0.28383 0.29935 0.30180 0.32327 0.33020 0.33395 0.35165 0.36470 0.41618 0.44408 0.48939 0.49860 0.50030 0.51044 0.52438 0.54445 0.55233 0.57078 0.57312 0.58496 0.59244 0.61069 0.61440 0.62123 0.67242 0.91729 0.92411 0.95318 0.95746 0.97064 0.97789 0.99230 0.99378 1.00575 1.01928 1.03158 1.03828 1.04970 1.05451 1.06719 1.07429 1.08128 1.08935 1.09904 1.12199 1.13112 1.20985 1.22747 1.26148 1.26456 1.27727 1.28770 1.30172 1.30578 1.33300 1.34113 1.35620 1.37038 1.38168 1.39213 1.41526 1.43070 1.45073 1.46852 1.48653 1.53095 1.54957 1.56428 1.57733 1.59530 1.63000 1.64493 1.65773 1.68490 1.68719 1.72849 1.75952 1.78857 1.79607 1.84506 1.85805 2.00682 2.02123 2.02589 2.03232 2.04446 2.14764 2.19993 2.25497 2.28952 2.30737 2.31474 2.32481 2.36726 2.39309 2.46678 2.47625 2.48815 2.49813 2.50494 2.60742 2.63425 2.66307 2.69350 2.70432 2.74764 2.76563 2.78778 2.82955 3.06094 3.07059 3.10077 3.10348 3.11279 3.12787 3.13470 3.14317 3.15133 3.15742 3.16676 3.17368 3.19557 3.21535 3.29073 3.30953 3.31219 3.31787 3.32087 3.33941 3.40141 3.67229 3.67684 3.69239 3.70180 3.71559 3.75566 3.76534 3.88915 3.89254 3.89995 3.91608 3.92055 3.94512 3.94684 4.96419 4.97262 4.98170 4.99076 5.00311 5.02111 5.05358 5.35487 5.38652 5.39208 5.39621 5.41063 5.43850 5.47667 5.62762 5.64595 5.65803 5.66898 5.67431 5.69212 5.71699 49.85703 49.87986 49.88199 49.89821 49.92156 49.93830 49.96314 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 -0.740235 0.309642 0.381673 0.364784 -0.691344 0.410838 -0.701912 0.413431 0.267139 0.273615 -0.629293 0.268169 -0.621435 0.339420 0.316955 -0.715376 0.311592 0.375798 -0.657047 0.304915 0.418669 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 7 11 13 16 19 O O O O O O O -0.048920 -0.013367 -0.014866 0.003660 0.034941 -0.027985 0.066538 0.00000 -3.69082678e-01 -3.51973564e-01 1.81174643e-02 6.80280699e+01 3.21806609e-01 5.83180317e+01 -4.35723182e-01 -4.55043690e-01 5.89060256e+01 -2.5963 -0.0005 0.0011 0.0012 2.1052 4.5665 43.6986 46.4101 53.6252 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 43.6975 46.4098 53.6251 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0.1929484 -535.130039 -535.1290949 -535.1902345 3.9437363,-9.529669,5.5859327,3.5782851,-0.6564806,3.3026868 C01 [X(H14O7)] 0.3748425 0.3317474 0.0993601 -0.8724966 0.0244556 -0.1364077 0.0379819 -0.7794338 0.202359 -0.1179722 0.1480014 -0.7844378 0.2880559 0.0316743 0.0595312 0.0351553 0.2765245 -0.0738536 0.0226493 -0.0171082 0.2360034 0.4062982 -0.1727918 0.2244544 -0.2127437 0.5869553 -0.3528827 0.263331 -0.3504961 0.5883319 0.6890238 -0.0353218 -0.2123838 -0.0376816 0.2627936 -0.0445522 -0.2397059 -0.0281211 0.3879911 -0.7901409 -0.0018561 -0.1503529 0.0360727 -0.9034467 -0.0339217 -0.1721172 -0.0032374 -0.5481842 0.2663683 -0.0018105 0.0353871 -0.0047945 0.9056814 0.0521345 0.0484551 0.0503834 0.262324 -0.9983605 -0.010078 -0.0149649 0.0591972 -0.7808723 0.0988341 0.0252869 0.1219104 -0.5259353 1.0188797 -0.0680586 0.0446261 -0.0977862 0.2553927 -0.0373946 0.0430682 -0.0527079 0.2608809 0.2159472 0.0067764 0.0747481 -0.0469239 0.2997243 -0.0010283 0.0840293 -0.0319981 0.2707264 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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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0924;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; 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 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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0923;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 7H2O-solo/ CONF142 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.7010664922 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) -0.0175031967 0.000000 0.961226 0.000000 1.001420 1.585998 0.000000 1.801557 2.504113 2.238956 0.000000 4.493294 4.823350 3.686589 5.683843 0.000000 4.404497 4.761370 3.755699 5.642974 0.984892 0.000000 4.466637 4.852973 4.164256 5.661853 2.708748 1.735063 0.000000 3.787496 4.285061 3.603212 4.830511 3.092988 2.238265 0.988882 0.000000 4.997008 5.162653 4.214063 6.343647 0.960887 1.558874 3.179593 3.720439 0.000000 5.308427 5.736683 5.042447 6.376725 3.385174 2.417878 0.960825 1.562515 3.840920 0.000000 2.742323 3.481508 3.027491 0.981006 6.212998 6.193118 6.214779 5.349603 6.946134 6.853777 0.000000 3.240129 3.836860 3.449345 1.552993 6.712531 6.808612 6.996088 6.174719 7.400506 7.678259 0.961502 0.000000 2.876167 3.591683 2.977747 3.436629 4.123227 3.526732 2.701565 1.717108 4.873178 3.165226 3.855756 4.756172 0.000000 3.005542 3.870710 2.936185 3.166688 4.118317 3.677095 3.189988 2.277403 4.973573 3.617347 3.385620 4.269944 0.973091 0.000000 1.971152 2.645312 2.262694 2.765941 4.205114 3.730203 3.136432 2.234053 4.870402 3.783063 3.376720 4.223865 0.972239 1.527150 0.000000 3.511829 4.461417 3.173832 2.934748 4.587136 4.536289 4.683502 3.941987 5.499269 5.140851 2.707621 3.346867 2.881430 1.945329 3.053348 0.000000 4.460912 5.412821 4.123859 3.714869 5.192258 5.150532 5.281677 4.576987 6.131200 5.611520 3.290995 3.847765 3.580033 2.608041 3.896454 0.961341 0.000000 3.182333 4.118909 3.039020 2.161435 5.225716 5.194804 5.290837 4.474877 6.085376 5.816483 1.757910 2.402863 3.156668 2.342919 3.084228 0.985376 1.568354 0.000000 2.631079 3.181197 1.649118 3.325166 2.745325 3.147674 4.120065 3.772014 3.382455 4.938083 3.782140 4.098673 3.555818 3.210062 3.237367 2.871935 3.664971 3.115594 0.000000 2.928723 3.679714 2.099011 3.177625 3.109516 3.388590 4.174742 3.709533 3.909323 4.875847 3.414493 3.811630 3.278259 2.695632 3.149012 1.977788 2.711181 2.371125 0.971345 0.000000 3.194749 3.647769 2.242430 4.154716 1.768853 2.271975 3.503180 3.371460 2.423438 4.314844 4.651003 5.042656 3.616799 3.392286 3.443271 3.385335 4.116386 3.826819 0.982452 1.557165 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:-1.1117,-.2123,1.7233;-.996,-.4787,2.6396;-.6246,-.8722,1.1488;-2.6641,-.0041,.8333;2.735,-1.39,-.2783;2.8809,-.4282,-.124;2.8148,1.2751,.1997;1.8635,1.5436,.1708;3.3773,-1.8537,.2655;3.3032,1.9472,-.2829;-3.2864,.0983,.0819;-3.9191,-.6216,.1584;.1679,1.8109,.129;-.2558,1.4164,-.6533;-.248,1.3417,.8721;-1.3031,.2055,-1.7583;-1.5186,.3693,-2.6807;-2.1519,.1804,-1.2584;.017,-1.7342,-.1022;-.3117,-1.2684,-.8886;.997,-1.6976,-.1619; 1.6942697 0.7745211 0.7097759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987457575 -535.322987458 1 5.336088947850e+02 -2.033973024009e+03 5.813575784711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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. PT25.200S Mon Apr 24 11:18:40 2023 -19.14169 -19.13749 -19.13684 -19.11808 -19.11791 -19.11370 -19.11062 -1.03824 -1.02639 -1.02057 -1.01463 -1.00740 -0.99566 -0.99256 -0.56701 -0.55337 -0.54343 -0.53937 -0.52793 -0.52429 -0.51973 -0.44348 -0.42370 -0.41452 -0.41097 -0.38319 -0.38132 -0.35968 -0.33983 -0.33747 -0.32917 -0.31860 -0.31768 -0.30980 -0.30695 -0.00240 0.02699 0.03114 0.04951 0.05498 0.09268 0.09356 0.10785 0.12198 0.12748 0.12942 0.13838 0.13861 0.15467 0.16643 0.17088 0.18612 0.19284 0.19694 0.20126 0.20812 0.21389 0.21903 0.22368 0.22761 0.24138 0.25444 0.25841 0.26316 0.26906 0.27479 0.28383 0.29935 0.30180 0.32327 0.33020 0.33395 0.35165 0.36470 0.41618 0.44408 0.48939 0.49860 0.50030 0.51044 0.52438 0.54445 0.55233 0.57078 0.57312 0.58496 0.59244 0.61069 0.61440 0.62123 0.67242 0.91729 0.92411 0.95318 0.95746 0.97064 0.97789 0.99230 0.99378 1.00575 1.01928 1.03158 1.03828 1.04970 1.05451 1.06719 1.07429 1.08128 1.08935 1.09904 1.12199 1.13112 1.20985 1.22747 1.26148 1.26456 1.27727 1.28770 1.30172 1.30578 1.33300 1.34113 1.35620 1.37038 1.38168 1.39213 1.41526 1.43070 1.45073 1.46852 1.48653 1.53095 1.54957 1.56428 1.57733 1.59530 1.63000 1.64493 1.65773 1.68490 1.68719 1.72849 1.75952 1.78857 1.79607 1.84506 1.85805 2.00682 2.02123 2.02589 2.03232 2.04446 2.14764 2.19993 2.25497 2.28952 2.30737 2.31474 2.32481 2.36726 2.39309 2.46678 2.47625 2.48815 2.49813 2.50494 2.60742 2.63425 2.66307 2.69350 2.70432 2.74764 2.76563 2.78778 2.82955 3.06094 3.07059 3.10077 3.10348 3.11279 3.12787 3.13470 3.14317 3.15133 3.15742 3.16676 3.17368 3.19557 3.21535 3.29073 3.30953 3.31219 3.31787 3.32087 3.33941 3.40141 3.67229 3.67684 3.69239 3.70180 3.71559 3.75566 3.76534 3.88915 3.89254 3.89995 3.91608 3.92055 3.94512 3.94684 4.96419 4.97262 4.98170 4.99076 5.00311 5.02111 5.05358 5.35487 5.38652 5.39208 5.39621 5.41063 5.43849 5.47667 5.62762 5.64595 5.65803 5.66898 5.67431 5.69212 5.71699 49.85703 49.87986 49.88199 49.89821 49.92156 49.93830 49.96314 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 -0.740236 0.309642 0.381673 0.364785 -0.691344 0.410838 -0.701912 0.413431 0.267139 0.273615 -0.629294 0.268169 -0.621435 0.339420 0.316955 -0.715376 0.311593 0.375798 -0.657047 0.304915 0.418669 -0.00000 -0.9381 -0.8946 0.0461 1.2971 -37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404 4.8274 -10.6482 5.8208 5.4900 1.7678 -7.0404 4.8802 1.9389 -0.8905 16.8013 -21.3614 -2.2796 -21.2243 -0.3718 0.6215 -9.5520 -1017.8256 -491.4109 -184.7603 90.3152 6.4584 11.4674 -19.4661 19.9567 -29.2086 -215.4744 -249.9921 -124.3502 -54.3030 0.4208 -0.4349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3229875 RMSD=1.892e-09 Dipole=0.3748427,0.3317478,0.0993602 Quadrupole=3.943736,-9.5296693,5.5859334,3.5782859,-0.6564808,3.3026875 PG=C01 [X(H14O7)] 0 0.962041963 -0.1448051022 1.8375362444 0 0.7874757065 -0.0243286095 2.775069238 0 0.5324754708 0.6146417422 1.3460545524 0 2.5688540153 -0.2611033372 1.0311631445 0 -2.7038642297 1.4680561292 -0.1994967925 0 -2.8824709472 0.4995864822 -0.2128482726 0 -2.8788677086 -1.2348124274 -0.1649986161 0 -1.9343508434 -1.5275649641 -0.1734363654 0 -3.3725358341 1.8606731186 0.3679841538 0 -3.3468991513 -1.8041375618 -0.7814396005 0 3.2406390924 -0.263477812 0.3162704392 0 3.8826904484 0.4129265348 0.5502208849 0 -0.2466200473 -1.842525022 -0.144690182 0 0.240687157 -1.3429290913 -0.8228069856 0 0.1258186923 -1.5124978493 0.6905464384 0 1.3917543566 -0.0076335326 -1.6452032026 0 1.6686941103 -0.0293198755 -2.5655354056 0 2.203083177 -0.0916824371 -1.0923503452 0 0.001789854 1.6867369006 0.2108997094 0 0.374923517 1.3414641321 -0.6167890694 0 -0.9719827943 1.6936097452 0.0807772762 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 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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0923;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 7H2O-solo/ CONF142 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.7010664922 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) -0.0175031967 0.000000 0.961226 0.000000 1.001420 1.585998 0.000000 1.801557 2.504113 2.238956 0.000000 4.493294 4.823350 3.686589 5.683843 0.000000 4.404497 4.761370 3.755699 5.642974 0.984892 0.000000 4.466637 4.852973 4.164256 5.661853 2.708748 1.735063 0.000000 3.787496 4.285061 3.603212 4.830511 3.092988 2.238265 0.988882 0.000000 4.997008 5.162653 4.214063 6.343647 0.960887 1.558874 3.179593 3.720439 0.000000 5.308427 5.736683 5.042447 6.376725 3.385174 2.417878 0.960825 1.562515 3.840920 0.000000 2.742323 3.481508 3.027491 0.981006 6.212998 6.193118 6.214779 5.349603 6.946134 6.853777 0.000000 3.240129 3.836860 3.449345 1.552993 6.712531 6.808612 6.996088 6.174719 7.400506 7.678259 0.961502 0.000000 2.876167 3.591683 2.977747 3.436629 4.123227 3.526732 2.701565 1.717108 4.873178 3.165226 3.855756 4.756172 0.000000 3.005542 3.870710 2.936185 3.166688 4.118317 3.677095 3.189988 2.277403 4.973573 3.617347 3.385620 4.269944 0.973091 0.000000 1.971152 2.645312 2.262694 2.765941 4.205114 3.730203 3.136432 2.234053 4.870402 3.783063 3.376720 4.223865 0.972239 1.527150 0.000000 3.511829 4.461417 3.173832 2.934748 4.587136 4.536289 4.683502 3.941987 5.499269 5.140851 2.707621 3.346867 2.881430 1.945329 3.053348 0.000000 4.460912 5.412821 4.123859 3.714869 5.192258 5.150532 5.281677 4.576987 6.131200 5.611520 3.290995 3.847765 3.580033 2.608041 3.896454 0.961341 0.000000 3.182333 4.118909 3.039020 2.161435 5.225716 5.194804 5.290837 4.474877 6.085376 5.816483 1.757910 2.402863 3.156668 2.342919 3.084228 0.985376 1.568354 0.000000 2.631079 3.181197 1.649118 3.325166 2.745325 3.147674 4.120065 3.772014 3.382455 4.938083 3.782140 4.098673 3.555818 3.210062 3.237367 2.871935 3.664971 3.115594 0.000000 2.928723 3.679714 2.099011 3.177625 3.109516 3.388590 4.174742 3.709533 3.909323 4.875847 3.414493 3.811630 3.278259 2.695632 3.149012 1.977788 2.711181 2.371125 0.971345 0.000000 3.194749 3.647769 2.242430 4.154716 1.768853 2.271975 3.503180 3.371460 2.423438 4.314844 4.651003 5.042656 3.616799 3.392286 3.443271 3.385335 4.116386 3.826819 0.982452 1.557165 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:-1.1117,-.2123,1.7233;-.996,-.4787,2.6396;-.6246,-.8722,1.1488;-2.6641,-.0041,.8333;2.735,-1.39,-.2783;2.8809,-.4282,-.124;2.8148,1.2751,.1997;1.8635,1.5436,.1708;3.3773,-1.8537,.2655;3.3032,1.9472,-.2829;-3.2864,.0983,.0819;-3.9191,-.6216,.1584;.1679,1.8109,.129;-.2558,1.4164,-.6533;-.248,1.3417,.8721;-1.3031,.2055,-1.7583;-1.5186,.3693,-2.6807;-2.1519,.1804,-1.2584;.017,-1.7342,-.1022;-.3117,-1.2684,-.8886;.997,-1.6976,-.1619; 1.6942697 0.7745211 0.7097759 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.10D-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 -535.322987457574 -535.322987458 1 5.336088947850e+02 -2.033973024009e+03 5.813575784711e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495726 LenY= 11324435260 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 7.4447 166.54 0.0323 0.000 35 36 0.69356 -535.049399069 2 Singlet-A 7.5393 164.45 0.0066 0.000 33 36 -0.17455 34 36 0.66174 34 37 -0.10362 3 Singlet-A 7.7536 159.91 0.0331 0.000 32 36 -0.18882 33 36 0.59271 33 37 -0.17496 34 36 0.12823 34 37 -0.19487 4 Singlet-A 7.8443 158.06 0.0789 0.000 32 36 0.58959 32 37 -0.22743 33 36 0.19896 35 37 0.13416 5 Singlet-A 7.8778 157.38 0.0580 0.000 30 36 0.11739 31 36 0.64939 31 37 0.13056 6 Singlet-A 8.0599 153.83 0.0245 0.000 29 36 -0.10797 30 36 0.63160 30 38 0.10278 31 36 -0.11806 31 38 -0.15351 7 Singlet-A 8.1362 152.39 0.0906 0.000 29 36 0.63161 29 37 0.12551 30 36 0.10004 30 38 0.12718 31 39 0.10873 8 Singlet-A 8.2439 150.40 0.0051 0.000 32 36 -0.17942 32 37 -0.13102 32 40 0.12530 33 36 0.17368 33 37 0.14032 34 36 0.16973 34 37 0.44300 35 37 0.31467 35 40 -0.11294 9 Singlet-A 8.3006 149.37 0.0091 0.000 32 36 -0.18048 32 37 -0.14337 33 36 -0.15710 33 37 -0.16514 34 37 -0.28779 34 40 -0.14436 35 37 0.48677 10 Singlet-A 8.4002 147.60 0.0121 0.000 32 37 -0.11387 35 37 -0.14056 35 38 0.66552 11 Singlet-A 8.4669 146.43 0.0294 0.000 32 36 0.14959 32 37 0.45578 32 38 0.12951 32 39 -0.10423 33 37 0.19199 33 40 0.15656 34 38 0.14231 35 37 0.30692 35 38 0.15369 12 Singlet-A 8.5168 145.58 0.0075 0.000 32 37 -0.20247 33 37 0.21074 33 38 -0.19783 34 37 -0.19733 34 38 0.53233 13 Singlet-A 8.5688 144.69 0.0166 0.000 32 37 -0.15285 33 37 0.49846 33 38 0.17665 34 37 -0.25606 34 38 -0.29108 14 Singlet-A 8.7904 141.05 0.0046 0.000 28 36 0.42497 31 37 -0.15867 31 38 -0.21571 32 38 -0.15547 33 38 0.30270 34 38 0.21122 15 Singlet-A 8.8484 140.12 0.0012 0.000 28 36 -0.26888 29 36 -0.12875 31 37 0.10302 31 38 0.27781 31 39 0.12471 32 38 -0.12112 33 38 0.47387 34 38 0.16077 16 Singlet-A 8.8669 139.83 0.0009 0.000 28 36 0.10450 29 38 -0.13109 30 36 0.20974 30 38 -0.11146 31 37 -0.39605 31 38 0.41908 31 39 -0.15776 17 Singlet-A 8.9030 139.26 0.0040 0.000 32 37 -0.19991 32 38 0.57368 32 40 0.10358 33 37 -0.10903 33 38 0.12172 33 40 0.14683 34 40 0.19094 18 Singlet-A 8.9158 139.06 0.0065 0.000 28 36 0.38419 29 36 -0.16293 29 37 0.12029 30 38 0.10102 31 36 -0.10722 31 37 0.25777 31 38 0.27554 31 39 0.25639 33 38 -0.11473 19 Singlet-A 8.9583 138.40 0.0024 0.000 29 36 -0.12315 29 38 -0.19749 30 37 -0.19517 30 38 0.42576 31 36 0.12162 31 37 -0.14364 32 38 0.12497 33 40 -0.14426 34 40 -0.26087 20 Singlet-A 8.9746 138.15 0.0099 0.000 28 36 -0.15741 30 38 0.18298 32 37 -0.19887 32 38 -0.21309 33 38 -0.15213 33 40 0.16000 34 40 0.43218 35 39 0.16879 35 40 0.14501 PT1347.100S Mon Apr 24 11:21:30 2023 -19.14169 -19.13749 -19.13684 -19.11808 -19.11791 -19.11370 -19.11062 -1.03824 -1.02639 -1.02057 -1.01463 -1.00740 -0.99566 -0.99256 -0.56701 -0.55337 -0.54343 -0.53937 -0.52793 -0.52429 -0.51973 -0.44348 -0.42370 -0.41452 -0.41097 -0.38319 -0.38132 -0.35968 -0.33983 -0.33747 -0.32917 -0.31860 -0.31768 -0.30980 -0.30695 -0.00240 0.02699 0.03114 0.04951 0.05498 0.09268 0.09356 0.10785 0.12198 0.12748 0.12942 0.13838 0.13861 0.15467 0.16643 0.17088 0.18612 0.19284 0.19694 0.20126 0.20812 0.21389 0.21903 0.22368 0.22761 0.24138 0.25444 0.25841 0.26316 0.26906 0.27479 0.28383 0.29935 0.30180 0.32327 0.33020 0.33395 0.35165 0.36470 0.41618 0.44408 0.48939 0.49860 0.50030 0.51044 0.52438 0.54445 0.55233 0.57078 0.57312 0.58496 0.59244 0.61069 0.61440 0.62123 0.67242 0.91729 0.92411 0.95318 0.95746 0.97064 0.97789 0.99230 0.99378 1.00575 1.01928 1.03158 1.03828 1.04970 1.05451 1.06719 1.07429 1.08128 1.08935 1.09904 1.12199 1.13112 1.20985 1.22747 1.26148 1.26456 1.27727 1.28770 1.30172 1.30578 1.33300 1.34113 1.35620 1.37038 1.38168 1.39213 1.41526 1.43070 1.45073 1.46852 1.48653 1.53095 1.54957 1.56428 1.57733 1.59530 1.63000 1.64493 1.65773 1.68490 1.68719 1.72849 1.75952 1.78857 1.79607 1.84506 1.85805 2.00682 2.02123 2.02589 2.03232 2.04446 2.14764 2.19993 2.25497 2.28952 2.30737 2.31474 2.32481 2.36726 2.39309 2.46678 2.47625 2.48815 2.49813 2.50494 2.60742 2.63425 2.66307 2.69350 2.70432 2.74764 2.76563 2.78778 2.82955 3.06094 3.07059 3.10077 3.10348 3.11279 3.12787 3.13470 3.14317 3.15133 3.15742 3.16676 3.17368 3.19557 3.21535 3.29073 3.30953 3.31219 3.31787 3.32087 3.33941 3.40141 3.67229 3.67684 3.69239 3.70180 3.71559 3.75566 3.76534 3.88915 3.89254 3.89995 3.91608 3.92055 3.94512 3.94684 4.96419 4.97262 4.98170 4.99076 5.00311 5.02111 5.05358 5.35487 5.38652 5.39208 5.39621 5.41063 5.43849 5.47667 5.62762 5.64595 5.65803 5.66898 5.67431 5.69212 5.71699 49.85703 49.87986 49.88199 49.89821 49.92156 49.93830 49.96314 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 -0.740236 0.309642 0.381673 0.364785 -0.691344 0.410838 -0.701912 0.413431 0.267139 0.273615 -0.629294 0.268169 -0.621435 0.339420 0.316955 -0.715376 0.311593 0.375798 -0.657047 0.304915 0.418669 0.00000 -0.9381 -0.8946 0.0461 1.2971 -37.1071 -52.5828 -36.1138 5.4900 1.7678 -7.0404 4.8274 -10.6482 5.8208 5.4900 1.7678 -7.0404 4.8802 1.9389 -0.8905 16.8013 -21.3614 -2.2796 -21.2243 -0.3718 0.6215 -9.5520 -1017.8256 -491.4109 -184.7603 90.3152 6.4584 11.4674 -19.4661 19.9567 -29.2086 -215.4744 -249.9921 -124.3502 -54.3030 0.4208 -0.4349 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF142gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3229875 RMSD=1.892e-09 PG=C01 [X(H14O7)] 0 0.962041963 -0.1448051022 1.8375362444 0 0.7874757065 -0.0243286095 2.775069238 0 0.5324754708 0.6146417422 1.3460545524 0 2.5688540153 -0.2611033372 1.0311631445 0 -2.7038642297 1.4680561292 -0.1994967925 0 -2.8824709472 0.4995864822 -0.2128482726 0 -2.8788677086 -1.2348124274 -0.1649986161 0 -1.9343508434 -1.5275649641 -0.1734363654 0 -3.3725358341 1.8606731186 0.3679841538 0 -3.3468991513 -1.8041375618 -0.7814396005 0 3.2406390924 -0.263477812 0.3162704392 0 3.8826904484 0.4129265348 0.5502208849 0 -0.2466200473 -1.842525022 -0.144690182 0 0.240687157 -1.3429290913 -0.8228069856 0 0.1258186923 -1.5124978493 0.6905464384 0 1.3917543566 -0.0076335326 -1.6452032026 0 1.6686941103 -0.0293198755 -2.5655354056 0 2.203083177 -0.0916824371 -1.0923503452 0 0.001789854 1.6867369006 0.2108997094 0 0.374923517 1.3414641321 -0.6167890694 0 -0.9719827943 1.6936097452 0.0807772762 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 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:.962,-.1448,1.8375;.7875,-.0243,2.7751;.5325,.6146,1.3461;2.5689,-.2611,1.0312;-2.7039,1.4681,-.1995;-2.8825,.4996,-.2128;-2.8789,-1.2348,-.165;-1.9344,-1.5276,-.1734;-3.3725,1.8607,.368;-3.3469,-1.8041,-.7814;3.2406,-.2635,.3163;3.8827,.4129,.5502;-.2466,-1.8425,-.1447;.2407,-1.3429,-.8228;.1258,-1.5125,.6905;1.3918,-.0076,-1.6452;1.6687,-.0293,-2.5655;2.2031,-.0917,-1.0923;.0018,1.6867,.2109;.3749,1.3415,-.6168;-.972,1.6936,.0808; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 7H2O-solo/ CONF142 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 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 35 383.7010664922 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) -0.0175031967 0.000000 0.961226 0.000000 1.001420 1.585998 0.000000 1.801557 2.504113 2.238956 0.000000 4.493294 4.823350 3.686589 5.683843 0.000000 4.404497 4.761370 3.755699 5.642974 0.984892 0.000000 4.466637 4.852973 4.164256 5.661853 2.708748 1.735063 0.000000 3.787496 4.285061 3.603212 4.830511 3.092988 2.238265 0.988882 0.000000 4.997008 5.162653 4.214063 6.343647 0.960887 1.558874 3.179593 3.720439 0.000000 5.308427 5.736683 5.042447 6.376725 3.385174 2.417878 0.960825 1.562515 3.840920 0.000000 2.742323 3.481508 3.027491 0.981006 6.212998 6.193118 6.214779 5.349603 6.946134 6.853777 0.000000 3.240129 3.836860 3.449345 1.552993 6.712531 6.808612 6.996088 6.174719 7.400506 7.678259 0.961502 0.000000 2.876167 3.591683 2.977747 3.436629 4.123227 3.526732 2.701565 1.717108 4.873178 3.165226 3.855756 4.756172 0.000000 3.005542 3.870710 2.936185 3.166688 4.118317 3.677095 3.189988 2.277403 4.973573 3.617347 3.385620 4.269944 0.973091 0.000000 1.971152 2.645312 2.262694 2.765941 4.205114 3.730203 3.136432 2.234053 4.870402 3.783063 3.376720 4.223865 0.972239 1.527150 0.000000 3.511829 4.461417 3.173832 2.934748 4.587136 4.536289 4.683502 3.941987 5.499269 5.140851 2.707621 3.346867 2.881430 1.945329 3.053348 0.000000 4.460912 5.412821 4.123859 3.714869 5.192258 5.150532 5.281677 4.576987 6.131200 5.611520 3.290995 3.847765 3.580033 2.608041 3.896454 0.961341 0.000000 3.182333 4.118909 3.039020 2.161435 5.225716 5.194804 5.290837 4.474877 6.085376 5.816483 1.757910 2.402863 3.156668 2.342919 3.084228 0.985376 1.568354 0.000000 2.631079 3.181197 1.649118 3.325166 2.745325 3.147674 4.120065 3.772014 3.382455 4.938083 3.782140 4.098673 3.555818 3.210062 3.237367 2.871935 3.664971 3.115594 0.000000 2.928723 3.679714 2.099011 3.177625 3.109516 3.388590 4.174742 3.709533 3.909323 4.875847 3.414493 3.811630 3.278259 2.695632 3.149012 1.977788 2.711181 2.371125 0.971345 0.000000 3.194749 3.647769 2.242430 4.154716 1.768853 2.271975 3.503180 3.371460 2.423438 4.314844 4.651003 5.042656 3.616799 3.392286 3.443271 3.385335 4.116386 3.826819 0.982452 1.557165 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:-1.1117,-.2123,1.7233;-.996,-.4787,2.6396;-.6246,-.8722,1.1488;-2.6641,-.0041,.8333;2.735,-1.39,-.2783;2.8809,-.4282,-.124;2.8148,1.2751,.1997;1.8635,1.5436,.1708;3.3773,-1.8537,.2655;3.3032,1.9472,-.2829;-3.2864,.0983,.0819;-3.9191,-.6216,.1584;.1679,1.8109,.129;-.2558,1.4164,-.6533;-.248,1.3417,.8721;-1.3031,.2055,-1.7583;-1.5186,.3693,-2.6807;-2.1519,.1804,-1.2584;.017,-1.7342,-.1022;-.3117,-1.2684,-.8886;.997,-1.6976,-.1619; 1.6942697 0.7745211 0.7097759 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= 1.86D-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 -535.328696464163 -535.344508740836 -0.015812276673 -535.344609600824 -0.000100859988 -535.344660444303 -0.000050843479 -535.344672864217 -0.000012419914 -535.344673036181 -0.000000171964 -535.344673071877 -0.000000035695 -535.344673075672 -0.000000003795 -535.344673075725 -0.000000000053 -535.344673076 9 5.335499402443e+02 -2.034036093693e+03 5.814579170776e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223874 LenY= 11324028952 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. PT457.700S Mon Apr 24 11:22:27 2023 -19.14025 -19.13610 -19.13574 -19.11735 -19.11733 -19.11340 -19.10998 -1.03592 -1.02385 -1.01846 -1.01263 -1.00567 -0.99382 -0.99064 -0.56452 -0.55068 -0.54121 -0.53731 -0.52597 -0.52261 -0.51810 -0.44279 -0.42344 -0.41353 -0.41093 -0.38298 -0.38132 -0.35989 -0.33921 -0.33645 -0.32876 -0.31851 -0.31738 -0.30994 -0.30702 -0.00302 0.02596 0.02999 0.04884 0.05366 0.09146 0.09277 0.10777 0.12143 0.12696 0.12854 0.13785 0.13841 0.15422 0.16527 0.16947 0.18476 0.18984 0.19387 0.19758 0.20680 0.21044 0.21633 0.22049 0.22484 0.23781 0.25065 0.25595 0.25877 0.26683 0.27279 0.27979 0.29609 0.29861 0.31580 0.32321 0.32846 0.34239 0.35718 0.40279 0.42870 0.46621 0.47413 0.47996 0.48221 0.49834 0.50076 0.51687 0.52820 0.54325 0.54947 0.55407 0.56097 0.56926 0.57371 0.59151 0.59554 0.60410 0.61898 0.64229 0.65747 0.67222 0.70683 0.71746 0.73932 0.74714 0.75397 0.76655 0.78257 0.78524 0.79417 0.81237 0.82188 0.83124 0.83516 0.84258 0.84946 0.85774 0.87221 0.89139 0.89785 0.91157 0.91775 0.92476 0.93923 0.94846 0.96257 0.96619 0.97536 0.98399 0.99114 1.00754 1.01548 1.02446 1.03846 1.05250 1.06776 1.07179 1.08019 1.08096 1.09896 1.10934 1.12208 1.12865 1.14306 1.14657 1.15634 1.16964 1.17828 1.19693 1.20227 1.22519 1.22950 1.24299 1.25930 1.27027 1.27999 1.29833 1.30391 1.31321 1.32080 1.34229 1.35059 1.36840 1.37991 1.40471 1.42237 1.44071 1.45572 1.47402 1.49404 1.51812 1.52594 1.54558 1.54757 1.56196 1.56698 1.57638 1.59847 1.60829 1.63026 1.67085 1.67711 1.71328 1.77534 1.80627 1.81859 1.84522 1.86505 1.90470 1.95810 1.98214 2.02519 2.03135 2.09420 2.13415 2.18008 2.19606 2.21674 2.24814 2.31236 2.65237 2.67867 2.70181 2.71181 2.72168 2.74636 2.78764 2.80047 2.80960 2.84200 2.87938 2.91207 2.94190 3.01375 3.07968 3.08682 3.13483 3.14865 3.16652 3.18632 3.18803 3.21390 3.24510 3.25516 3.28465 3.29970 3.31060 3.32259 3.33659 3.35065 3.35512 3.38672 3.40150 3.41306 3.42384 3.43904 3.44793 3.45415 3.46573 3.47508 3.48108 3.49408 3.50689 3.51623 3.53106 3.55320 3.57109 3.59468 3.61371 3.76709 3.78252 3.82535 3.83261 3.85984 3.89264 3.97601 3.99808 4.01366 4.01993 4.02915 4.06228 4.09089 4.12355 4.13187 4.14854 4.15615 4.18637 4.19645 4.23920 4.25377 4.31493 4.33001 4.34155 4.37051 4.38356 4.40257 4.40925 4.62349 4.62582 4.64113 4.64911 4.65149 4.69754 4.75578 4.80183 4.82399 4.83350 4.84158 4.86051 4.87901 4.88194 5.05383 5.07545 5.09040 5.09631 5.11589 5.11963 5.12617 5.14982 5.17213 5.17433 5.17672 5.18183 5.22219 5.23675 5.25743 5.26803 5.27300 5.28357 5.29354 5.31479 5.32962 5.35316 5.36070 5.36547 5.39636 5.39995 5.40982 5.41824 5.44610 5.46733 5.47605 5.48402 5.49628 5.50359 5.50781 5.53114 5.54610 5.56779 5.58554 5.58679 5.59427 5.60499 5.61113 5.61515 5.63529 5.67670 5.71332 5.74111 5.74936 5.76963 5.78255 5.79155 5.79396 5.81596 5.87109 5.89920 6.90163 6.94163 6.95013 6.97603 6.98819 7.00440 7.00900 7.02125 7.04612 7.04962 7.07911 7.08410 7.09780 7.12561 14.33957 14.34496 14.35829 14.36940 14.37833 14.38509 14.39270 14.40339 14.41515 14.41616 14.43086 14.43258 14.44205 14.44575 14.44945 14.46084 14.46463 14.47338 14.48203 14.50173 14.51827 14.65388 14.66674 14.66959 14.67615 14.68367 14.68623 14.70792 15.03188 15.05386 15.06150 15.07072 15.07177 15.08462 15.10364 49.98988 50.00688 50.00948 50.02281 50.03812 50.05302 50.05867 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 -0.712297 0.259008 0.461931 0.390087 -0.696127 0.457135 -0.721183 0.476926 0.227572 0.231350 -0.637376 0.228082 -0.637905 0.329058 0.300127 -0.650136 0.261613 0.404877 -0.710527 0.292757 0.445027 -0.00000 -0.9307 -0.8254 0.0337 1.2445 -37.0589 -51.8638 -36.1334 5.0889 1.7258 -6.6975 4.6265 -10.1785 5.5520 5.0889 1.7258 -6.6975 4.0192 1.5682 -0.8970 16.3832 -20.1691 -2.3095 -20.2786 -0.2025 0.6472 -9.0919 -1015.4996 -485.2150 -185.6626 86.3186 8.5588 10.3614 -19.0159 19.0076 -28.1840 -214.8768 -249.8012 -124.0871 -52.0393 0.1094 -0.8505 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF142 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3446731 RMSD=8.612e-09 Dipole=0.3716646,0.305751,0.089987 Quadrupole=3.7770516,-9.0942448,5.3171932,3.3098343,-0.6719707,3.129771 PG=C01 [X(H14O7)] 0 0.962041963 -0.1448051022 1.8375362444 0 0.7874757065 -0.0243286095 2.775069238 0 0.5324754708 0.6146417422 1.3460545524 0 2.5688540153 -0.2611033372 1.0311631445 0 -2.7038642297 1.4680561292 -0.1994967925 0 -2.8824709472 0.4995864822 -0.2128482726 0 -2.8788677086 -1.2348124274 -0.1649986161 0 -1.9343508434 -1.5275649641 -0.1734363654 0 -3.3725358341 1.8606731186 0.3679841538 0 -3.3468991513 -1.8041375618 -0.7814396005 0 3.2406390924 -0.263477812 0.3162704392 0 3.8826904484 0.4129265348 0.5502208849 0 -0.2466200473 -1.842525022 -0.144690182 0 0.240687157 -1.3429290913 -0.8228069856 0 0.1258186923 -1.5124978493 0.6905464384 0 1.3917543566 -0.0076335326 -1.6452032026 0 1.6686941103 -0.0293198755 -2.5655354056 0 2.203083177 -0.0916824371 -1.0923503452 0 0.001789854 1.6867369006 0.2108997094 0 0.374923517 1.3414641321 -0.6167890694 0 -0.9719827943 1.6936097452 0.0807772762