Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF27 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212846/Gau-4117.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212846/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF27 #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 6Agua-solo CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.9772 0.9806 1.5529 1.8367 1.783 0.9612 1.0139 0.9578 0.958 0.9791 0.9576 0.9785 1.8386 1.7897 1.7573 0.9581 1.9018 0.9716 0.9744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 3 3 8 10 10 12 9 5 5 5 12 12 14 4 4 11 13 2 2 6 9 1 1 1 2 3 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 3 5 5 17 7 8 11 11 12 18 18 13 12 14 16 14 16 16 11 16 16 15 6 18 18 17 105.2231 104.1245 104.4095 163.3068 164.416 115.3884 100.4812 105.6342 106.8932 124.2673 100.2768 161.0757 101.3241 107.7622 98.4267 130.1688 84.0718 128.7484 107.3219 103.6416 99.7954 156.53 112.4086 100.8573 105.5804 164.2959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A27 A28 A29 A30 1 7 1 7 5 11 5 11 13 15 13 15 11 2 11 2 -1 -1 -2 -2 174.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 169.0918 172.8243 173.0454 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 3 5 2 5 2 2 2 3 3 3 1 1 1 1 3 3 8 8 10 18 10 12 9 9 9 5 12 14 4 11 2 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 9 9 9 9 12 12 12 13 13 13 15 15 17 17 2 2 3 3 13 13 13 13 13 13 17 17 7 7 15 15 15 15 12 12 18 18 13 13 13 16 16 16 16 16 18 18 17 17 7 7 12 14 16 12 14 16 6 18 8 11 4 16 4 16 13 13 17 17 5 14 16 15 15 15 13 13 9 9 -94.7816 14.7555 87.3551 -21.9766 -12.3452 127.0561 -96.9309 96.4067 -124.192 11.821 -106.1043 5.9146 114.6714 1.6445 -80.0098 26.1778 162.3338 -91.4786 -172.2093 57.0146 -123.3268 -4.5834 -45.4022 -170.5856 52.0364 49.2534 -51.3604 170.2055 50.4249 -60.2347 -19.6578 97.5001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 210 A 204 A 312 210 297.8244579759 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 3.75D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 25 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00091 0.00213 0.00272 0.00576 0.00785 0.01020 0.01235 0.01576 0.01953 0.02297 0.02848 0.03115 0.03921 0.04131 0.04489 0.04864 0.05185 0.05458 0.05655 0.06124 0.06455 0.07077 0.07396 0.07922 0.08920 0.09863 0.10555 0.11059 0.12140 0.12657 0.14253 0.15739 0.18335 0.19187 0.20016 0.43003 0.49532 0.49629 0.49774 0.51350 0.51775 0.52463 0.55361 0.55942 0.55954 0.55978 0.59783 -1.01478336e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 1.84525 1.84927 3.05247 3.50254 3.44631 1.82700 1.90429 1.81558 1.81519 1.85432 1.81670 1.85626 3.51204 3.40295 3.37650 1.81607 3.70166 1.83783 1.84402 1.83770 1.84416 1.87261 2.80086 2.80236 2.30859 1.77204 1.86698 1.86957 2.22216 1.78932 2.72554 1.79411 1.87982 1.68691 2.28437 1.37784 2.31525 1.95289 1.79510 1.77978 2.62973 2.23942 1.83299 1.86430 2.80839 3.01064 2.87673 2.99757 3.03309 -1.56741 0.41132 1.33854 -0.62018 -0.22461 2.24615 -1.60485 1.69675 -2.11568 0.31650 -2.32547 -0.11895 2.38108 0.18167 -1.25570 0.60500 2.61194 -1.81055 -2.83558 1.07556 -2.68040 -0.52910 -0.83535 -3.06113 0.81220 0.92865 -0.84799 3.05075 0.77654 -1.24912 0.07271 2.49404 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 -0.00000 0.00007 0.00081 0.00048 0.00002 0.00002 0.00000 0.00002 0.00005 0.00001 0.00000 -0.00008 -0.00009 0.00030 0.00002 0.00012 -0.00000 -0.00001 -0.00000 0.00004 0.00016 -0.00026 0.00010 -0.00015 -0.00078 -0.00012 0.00001 0.00025 0.00005 -0.00019 0.00004 -0.00001 -0.00014 -0.00044 0.00029 0.00030 -0.00022 0.00003 -0.00001 -0.00030 0.00059 0.00005 0.00008 -0.00003 -0.00006 0.00074 -0.00003 0.00020 0.00074 0.00093 -0.00032 -0.00043 -0.00024 -0.00081 -0.00052 -0.00019 -0.00075 -0.00046 -0.00132 -0.00060 -0.00057 0.00074 -0.00023 -0.00015 0.00048 0.00056 0.00085 0.00050 0.00040 0.00066 -0.00046 -0.00008 -0.00055 0.00091 0.00083 0.00096 -0.00070 -0.00047 -0.00085 0.00001 -0.00000 -0.00001 -0.00016 0.00006 0.00016 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00002 -0.00030 -0.00021 0.00009 -0.00001 -0.00018 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00002 0.00004 -0.00010 0.00003 0.00002 -0.00000 -0.00004 -0.00002 0.00006 0.00001 0.00007 0.00021 -0.00003 -0.00014 -0.00008 -0.00028 -0.00001 -0.00011 0.00002 0.00000 -0.00005 -0.00003 0.00013 -0.00031 -0.00014 0.00002 0.00000 0.00003 0.00001 -0.00013 -0.00013 0.00014 0.00026 0.00028 0.00010 0.00022 0.00024 0.00021 0.00010 -0.00016 -0.00013 0.00042 0.00027 0.00054 0.00039 -0.00017 -0.00010 0.00066 0.00060 -0.00029 -0.00040 -0.00011 -0.00001 0.00002 0.00028 -0.00067 -0.00033 -0.00045 -0.00051 -0.00004 -0.00001 -0.00009 0.00087 0.00064 0.00002 0.00001 -0.00000 0.00001 0.00005 0.00001 -0.00002 -0.00038 -0.00030 0.00039 0.00001 -0.00007 0.00001 0.00002 0.00000 0.00004 0.00013 -0.00027 0.00014 -0.00025 -0.00075 -0.00010 0.00001 0.00021 0.00002 -0.00013 0.00005 0.00007 0.00007 -0.00047 0.00015 0.00022 -0.00050 0.00001 -0.00012 -0.00028 0.00059 0.00001 0.00004 0.00011 -0.00036 0.00060 -0.00001 0.00020 0.00077 0.00094 -0.00045 -0.00056 -0.00011 -0.00055 -0.00024 -0.00008 -0.00053 -0.00022 -0.00112 -0.00050 -0.00073 0.00061 0.00019 0.00012 0.00102 0.00095 0.00068 0.00040 0.00105 0.00126 -0.00075 -0.00048 -0.00065 0.00090 0.00085 0.00124 -0.00138 -0.00080 -0.00130 -0.00050 1.84521 1.84926 3.05238 3.50341 3.44695 1.82702 1.90429 1.81558 1.81520 1.85438 1.81671 1.85624 3.51166 3.40265 3.37689 1.81608 3.70160 1.83784 1.84403 1.83770 1.84421 1.87274 2.80058 2.80250 2.30833 1.77129 1.86688 1.86958 2.22237 1.78934 2.72541 1.79417 1.87989 1.68698 2.28390 1.37799 2.31547 1.95239 1.79512 1.77966 2.62946 2.24001 1.83300 1.86434 2.80849 3.01027 2.87734 2.99756 3.03329 -1.56664 0.41226 1.33809 -0.62073 -0.22471 2.24560 -1.60510 1.69666 -2.11621 0.31628 -2.32659 -0.11944 2.38035 0.18229 -1.25551 0.60512 2.61296 -1.80960 -2.83490 1.07596 -2.67935 -0.52785 -0.83610 -3.06161 0.81154 0.92956 -0.84714 3.05199 0.77516 -1.24992 0.07142 2.49354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000007 0.001734 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.506603e-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 1 1 1 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.9765 0.9786 1.6153 1.8535 1.8237 0.9668 1.0077 0.9608 0.9606 0.9813 0.9614 0.9823 1.8585 1.8008 1.7868 0.961 1.9588 0.9725 0.9758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 3 3 8 10 10 12 9 5 5 5 12 12 14 4 4 11 13 2 2 6 9 1 1 1 2 3 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 3 5 5 17 7 8 11 11 12 18 18 13 12 14 16 14 16 16 11 16 16 15 6 18 18 17 105.2925 105.6628 107.2926 160.4774 160.5633 132.2722 101.5303 106.9701 107.1185 127.3202 102.5206 156.1617 102.7951 107.7059 96.653 130.885 78.9446 132.6542 111.8925 102.8519 101.9737 150.6727 128.3093 105.0227 106.8165 160.9088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A27 A28 A29 1 7 1 5 11 5 13 15 13 11 2 11 -1 -1 -2 172.4968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.8247 171.7482 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 3 5 2 5 2 2 2 3 3 3 1 1 1 1 3 3 8 8 10 18 10 12 9 9 9 5 12 14 4 11 2 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 9 9 9 9 12 12 12 13 13 13 15 15 17 2 2 3 3 13 13 13 13 13 13 17 17 7 7 15 15 15 15 12 12 18 18 13 13 13 16 16 16 16 16 18 17 17 7 7 12 14 16 12 14 16 6 18 8 11 4 16 4 16 13 13 17 17 5 14 16 15 15 15 13 13 9 -89.8059 23.5669 76.6925 -35.5335 -12.8691 128.6951 -91.9514 97.2165 -121.2193 18.1342 -133.2397 -6.8151 136.4256 10.4092 -71.9461 34.6639 149.653 -103.737 -162.4669 61.6251 -153.5757 -30.3154 -47.8622 -175.3896 46.5355 53.2079 -48.5861 174.7948 44.4925 -71.5691 4.1662 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0146920974 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.1982,-1.2264,.572;-.3728,-1.4228,1.0568;-1.525,-.3831,.9511;.6527,2.1219,-.5255;-.7183,-.848,-.8556;1.7398,-2.4323,1.4443;-1.8298,1.3383,1.3018;-2.7242,1.6391,1.1363;2.1787,-.1133,-.714;2.9362,-.2868,-1.2736;-1.2776,1.761,.6127;1.3822,-.3384,-1.2358;-.3013,-.502,-1.7126;-.6929,-.9829,-2.443;-.2655,2.1678,-.8062;-.385,1.3594,-1.3317;1.3931,-1.5453,1.5468;1.8153,-1.0166,.8456; 0.000000 0.977185 0.000000 0.980595 1.555530 0.000000 3.980071 4.015005 3.632824 0.000000 1.552910 2.026583 2.032482 3.287642 0.000000 3.293460 2.373233 3.886011 5.079611 3.720412 0.000000 2.740272 3.131594 1.783034 3.180531 3.266451 5.194246 0.000000 3.295115 3.861426 2.358315 3.794461 3.765201 6.049647 0.957981 0.000000 3.781028 3.370583 4.069724 2.713051 2.992026 3.198195 4.715861 5.525692 0.000000 4.624083 4.203664 4.986039 3.402389 3.720840 3.663508 5.655883 6.446471 0.957618 0.000000 2.988690 3.339557 2.184711 2.269656 3.045529 5.232577 0.979086 1.543335 4.149582 5.050485 0.000000 3.273365 3.084153 3.638146 2.662730 2.194539 3.419806 4.423586 5.138084 0.978503 1.555341 3.859889 0.000000 2.559017 2.919369 2.933753 3.033905 1.013917 4.225878 3.848377 4.309418 2.701653 3.274223 3.388409 1.757336 0.000000 3.066719 3.541816 3.545690 3.889367 1.593320 4.809289 4.550168 4.879778 3.462868 3.875816 4.148217 2.485613 0.958092 0.000000 3.780151 4.046575 3.343870 0.961223 3.049929 5.499681 2.753002 3.177787 3.344548 4.061308 1.789691 3.029915 2.819695 3.576065 0.000000 3.312331 3.666881 3.089838 1.519343 2.282575 5.157328 3.003908 3.411923 3.020483 3.707288 2.176828 2.452514 1.901831 2.610718 0.971566 0.000000 2.786886 1.836712 3.196987 4.276809 3.273473 0.957828 4.331606 5.221219 2.789106 3.452497 4.351658 3.033112 3.818823 4.537172 4.698377 4.459280 0.000000 3.033085 2.235429 3.401398 3.616880 3.056320 1.538896 4.363559 5.267255 1.838598 2.506030 4.163538 2.231554 3.359932 4.135991 4.147094 3.902247 0.974382 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.1675,-1.5127,.9919;-.5815,-1.6767,.386;.9655,-1.5181,.4221;.8379,1.6974,-1.2636;-.0001,-.0259,1.4078;-2.843,-1.6773,-.3336;2.304,-1.0606,-.6635;3.1809,-1.1215,-.2826;-1.7651,1.3223,-.5971;-2.4746,1.9622,-.5335;2.1282,-.1032,-.7692;-1.3072,1.3186,.2677;-.1247,.9739,1.5211;-.1474,1.1611,2.4605;1.5682,1.5922,-.6474;1.1329,1.5606,.2206;-2.0091,-1.4521,-.7476;-2.0174,-.4823,-.8423; 1.7617476 1.3635083 1.0721408 -19.14233 -19.13860 -19.13018 -19.12848 -19.12234 -19.11193 -1.04147 -1.02916 -1.02140 -1.02025 -1.01201 -0.99465 -0.57065 -0.55104 -0.54096 -0.53925 -0.53572 -0.52548 -0.44696 -0.42151 -0.41056 -0.40042 -0.39408 -0.36864 -0.34199 -0.33688 -0.32819 -0.32488 -0.31791 -0.31133 -0.00579 0.03115 0.03885 0.04435 0.06855 0.10079 0.10528 0.11419 0.11724 0.13440 0.14152 0.15167 0.15847 0.17221 0.17482 0.18583 0.19008 0.20435 0.21009 0.21485 0.21912 0.23693 0.24332 0.25468 0.25621 0.26321 0.28401 0.28990 0.29779 0.30044 0.31557 0.34451 0.36513 0.38668 0.42040 0.44114 0.49646 0.49844 0.50512 0.52222 0.53682 0.54794 0.56163 0.58259 0.59301 0.59971 0.61208 0.64152 0.91317 0.92666 0.95125 0.96163 0.97637 0.98261 0.99104 0.99292 1.00701 1.01292 1.02896 1.05232 1.05429 1.07206 1.07489 1.08485 1.09325 1.12838 1.19795 1.23314 1.24835 1.26061 1.26338 1.28697 1.29663 1.31595 1.32936 1.35664 1.36661 1.39848 1.43066 1.44995 1.46547 1.47975 1.52352 1.54371 1.55985 1.57803 1.59546 1.61578 1.64200 1.67630 1.70647 1.73316 1.75878 1.77514 1.81140 1.83514 2.00982 2.01885 2.02612 2.03981 2.04951 2.19028 2.23705 2.27933 2.29768 2.33854 2.37772 2.42246 2.45934 2.48750 2.52809 2.56309 2.60222 2.66048 2.67631 2.68508 2.72250 2.74674 2.80104 2.84769 3.03900 3.07663 3.08926 3.10027 3.10347 3.12771 3.13605 3.15192 3.15775 3.17214 3.19167 3.23996 3.28756 3.30442 3.31169 3.32826 3.34933 3.37418 3.63088 3.68570 3.68914 3.70795 3.72419 3.79649 3.88393 3.88733 3.89627 3.91377 3.94143 3.95823 4.96743 4.98270 4.98635 4.99908 5.02018 5.04294 5.34677 5.37069 5.37968 5.41335 5.42502 5.48215 5.63458 5.65494 5.65740 5.67039 5.69524 5.71162 49.85888 49.87866 49.88764 49.90319 49.92131 49.96920 1-A. -2.3886 2.3749 2.3849 4.1272 -28.6495 -43.7083 -40.3974 -5.0979 0.6169 0.7415 8.9356 -6.1232 -2.8123 -5.0979 0.6169 0.7415 -16.2443 10.9165 17.0223 -20.6807 -10.1549 9.8749 -0.1892 18.6117 3.9067 3.0279 -459.1407 -487.1385 -202.8800 -46.5772 20.5505 -33.7915 3.4193 -6.2182 17.6717 -159.7129 -172.4654 -130.2479 -13.6124 4.2152 -0.5899 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; 0.000000 0.976462 0.000000 0.978592 1.554082 0.000000 3.835044 3.793539 3.590954 0.000000 1.615297 2.101026 2.122868 3.193495 0.000000 3.516327 2.562457 4.017657 4.702007 4.044807 0.000000 2.765770 3.119246 1.823711 3.225347 3.365499 5.148100 0.000000 3.529407 3.994307 2.570072 3.894721 4.084652 6.090914 0.960556 0.000000 3.807792 3.423987 4.118880 2.300847 3.009774 3.341764 4.683589 5.553548 0.000000 4.705147 4.314129 5.063480 2.950637 3.783109 3.892767 5.608659 6.456904 0.961355 0.000000 3.012292 3.315236 2.237010 2.340037 3.148456 5.155468 0.981265 1.560693 4.074572 4.947760 0.000000 3.347628 3.179579 3.749031 2.412750 2.237301 3.669089 4.492388 5.321515 0.982288 1.563655 3.905622 0.000000 2.611759 2.985555 3.021835 2.983611 1.007705 4.545683 3.949501 4.620503 2.714444 3.322436 3.504478 1.786766 0.000000 3.133724 3.623135 3.632111 3.876191 1.589997 5.210614 4.661584 5.241852 3.499285 3.965318 4.280948 2.522689 0.961023 0.000000 3.706592 3.903235 3.330382 0.966808 3.033870 5.281558 2.756260 3.275198 3.040409 3.719121 1.800762 2.875540 2.846865 3.654319 0.000000 3.313441 3.636594 3.131945 1.516191 2.304320 5.185050 3.033538 3.581667 2.852703 3.520293 2.217032 2.384801 1.958836 2.704005 0.972538 0.000000 2.792917 1.853464 3.187456 3.839744 3.319464 0.960764 4.224889 5.176336 2.798890 3.526520 4.197122 3.074824 3.852302 4.605707 4.366943 4.304947 0.000000 3.089503 2.307627 3.474349 3.219033 3.131104 1.554910 4.351970 5.310391 1.858492 2.558242 4.100693 2.282633 3.418393 4.216534 3.868520 3.791857 0.975812 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4573,-1.4266,1.1047;-.2276,-1.7536,.4904;1.2673,-1.3352,.5633;.2366,1.5701,-1.2783;-.0092,.0615,1.5257;-2.4172,-2.2732,-.735;2.4715,-.6632,-.6302;3.4258,-.5588,-.5959;-1.897,1.0255,-.6111;-2.6545,1.6121,-.6901;2.0927,.2234,-.8128;-1.5389,1.1365,.2969;-.3221,1.0165,1.5998;-.3775,1.2343,2.5342;1.0621,1.6999,-.7922;.7661,1.7264,.1338;-1.6082,-1.7552,-.7463;-1.873,-.8198,-.8309; 1.7067085 1.3927849 1.1285161 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 -9.39751820e-01 9.34342598e-01 9.38309458e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 -0.000434524 -0.000494594 0.000149841 0.000874748 -0.000626424 0.002046154 -0.000856089 0.000471182 0.001741287 0.004148173 0.000610302 0.000144050 -0.000920156 -0.001278733 -0.000665605 0.002359484 -0.003581594 0.000595980 0.000960339 -0.003214150 0.001465755 -0.003592398 0.002219027 0.000503035 -0.000938864 0.001401678 0.004392943 0.003119293 -0.000048094 -0.002056888 0.000580025 0.002633669 -0.001821351 -0.001827987 -0.000457538 -0.003127137 0.001141545 0.002711209 0.000295019 -0.001058335 -0.001429966 -0.002676941 -0.002418892 0.000991279 0.002128373 0.000410280 -0.002620154 -0.002670381 -0.004032311 0.001421750 0.001539457 0.002485669 0.001291151 -0.001983590 0.004392943 0.002007415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.842872161253 -458.842873040857 -0.000000879604 -458.842873033031 0.000000007826 -458.842873055967 -0.000000022937 -458.842873056382 -0.000000000414 -458.842873056389 -0.000000000007 -458.842873056389 -0.000000000000 -458.842873056 7 4.573763069854e+02 -1.682220577319e+03 4.676954025591e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4549.700S Fri Sep 30 02:11:25 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.721256 0.388783 0.394303 0.270257 0.421315 0.255784 -0.669389 0.264837 -0.677958 0.287558 0.394499 0.367189 -0.789108 0.319362 -0.592858 0.341813 -0.642170 0.387040 -0.00000 -19.14693 -19.13704 -19.12759 -19.12285 -19.11631 -19.10672 -1.04036 -1.02404 -1.01678 -1.01458 -1.00355 -0.98950 -0.57005 -0.54881 -0.54156 -0.53564 -0.52619 -0.51720 -0.44213 -0.42188 -0.40880 -0.39490 -0.38819 -0.35870 -0.34223 -0.33668 -0.32356 -0.32008 -0.31227 -0.30616 -0.00376 0.03267 0.04022 0.04524 0.07857 0.10139 0.10481 0.11625 0.11823 0.13301 0.14549 0.15603 0.16477 0.17124 0.17971 0.18883 0.19213 0.20766 0.21074 0.21406 0.22933 0.23871 0.24029 0.25516 0.26034 0.26285 0.27167 0.28152 0.28933 0.31053 0.31922 0.34160 0.35263 0.41152 0.42352 0.44545 0.50168 0.50595 0.52525 0.52798 0.53788 0.54384 0.56253 0.58038 0.59390 0.60289 0.62093 0.63644 0.91171 0.92776 0.94749 0.96298 0.97497 0.98508 0.99858 1.00973 1.01251 1.01972 1.02907 1.04336 1.05219 1.05729 1.07001 1.08724 1.09990 1.13509 1.21257 1.23087 1.25794 1.26800 1.28251 1.30240 1.31280 1.31757 1.34394 1.35171 1.37027 1.38653 1.44399 1.45671 1.46928 1.47247 1.50786 1.53799 1.56455 1.57502 1.60631 1.61887 1.62871 1.68389 1.73760 1.74894 1.77519 1.78453 1.80800 1.84454 2.00561 2.01725 2.03475 2.04265 2.06659 2.17194 2.23774 2.28207 2.31268 2.31676 2.34451 2.40967 2.44701 2.45093 2.45506 2.48568 2.58013 2.64023 2.66463 2.68189 2.73150 2.74436 2.75612 2.83780 3.04445 3.08104 3.09226 3.10144 3.11366 3.13189 3.14017 3.14989 3.15367 3.17316 3.19294 3.23934 3.28455 3.30862 3.32099 3.32517 3.34593 3.38403 3.66196 3.67964 3.68763 3.71022 3.73608 3.77504 3.88307 3.89213 3.89541 3.91646 3.93264 3.96380 4.95834 4.97509 4.98127 4.99417 5.00681 5.05090 5.34373 5.36865 5.39075 5.42451 5.43196 5.46382 5.62929 5.63198 5.64552 5.67126 5.67705 5.68992 49.85936 49.87656 49.88364 49.90387 49.92447 49.96218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.675595 0.361111 0.370996 0.290525 0.414395 0.275725 -0.678049 0.279156 -0.684287 0.297196 0.385852 0.364903 -0.779398 0.321780 -0.586529 0.320010 -0.650281 0.372492 0.00000 -1.16549637e+00 7.18592465e-01 4.92929092e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9624 1.8265 1.2529 3.6989 -25.3293 -42.5835 -39.6958 -1.3705 1.5228 3.7118 10.5403 -6.7140 -3.8263 -1.3705 1.5228 3.7118 -2.5687 -3.9462 16.8373 -27.7945 -4.2572 -7.7071 -6.4525 16.4141 2.2961 1.8552 -376.0210 -472.5785 -228.7927 -13.8853 13.6558 -0.0534 21.7173 -6.7911 26.6300 -137.0764 -154.0179 -132.3801 4.5531 16.6188 -2.4504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -458.8428731 2.075E-9 1.357E-5 5.0747483,-3.8761461,-1.1986022,-5.582634,-0.6282778,2.1159324 C01 [X(H12O6)] 0.8676731 -0.4992402 -1.056238 0.000006276 0.000009820 0.000005680 -0.000018671 -0.000001722 -0.000002753 0.000009925 -0.000015844 -0.000020834 -0.000004158 -0.000009870 0.000016219 0.000000704 -0.000008870 -0.000005171 0.000006369 0.000010925 -0.000002619 -0.000008255 0.000026203 0.000020675 0.000001610 -0.000007522 -0.000003383 0.000000549 -0.000021989 0.000002236 -0.000003763 0.000001909 0.000000286 0.000014814 -0.000010063 -0.000012485 0.000016898 0.000011239 0.000009141 -0.000030017 -0.000002896 0.000014337 0.000011806 0.000004495 -0.000000533 0.000013510 0.000017771 -0.000016253 -0.000019269 -0.000006534 0.000000348 0.000012188 -0.000033038 0.000006192 -0.000010516 0.000035987 -0.000011082 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; Gaussian 16 GINC-CIBELES2-057 LAMSABHI Optimization 6Agua-solo CONF27 gas EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; Optimization 6Agua-solo CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF27/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 2 3 4 5 6 7 7 9 9 9 11 12 13 13 15 17 2 3 5 17 7 15 13 17 8 11 10 12 18 15 13 14 16 16 18 0.9765 0.9786 1.6153 1.8535 1.8237 0.9668 1.0077 0.9608 0.9606 0.9813 0.9614 0.9823 1.8585 1.8008 1.7868 0.961 1.9588 0.9725 0.9758 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 1 1 3 3 8 10 10 12 9 5 5 5 12 12 14 4 4 11 13 2 2 6 9 1 1 1 2 3 7 7 7 9 9 9 12 13 13 13 13 13 13 15 15 15 16 17 17 17 18 3 5 5 17 7 8 11 11 12 18 18 13 12 14 16 14 16 16 11 16 16 15 6 18 18 17 105.2925 105.6628 107.2926 160.4774 160.5633 132.2722 101.5303 106.9701 107.1185 127.3202 102.5206 156.1617 102.7951 107.7059 96.653 130.885 78.9446 132.6542 111.8925 102.8519 101.9737 150.6727 128.3093 105.0227 106.8165 160.9088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A27 A28 A29 A30 1 7 1 7 5 11 5 11 13 15 13 15 11 2 11 2 -1 -1 -2 -2 172.4968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.8247 171.7482 173.7831 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 3 5 2 5 2 2 2 3 3 3 1 1 1 1 3 3 8 8 10 18 10 12 9 9 9 5 12 14 4 11 2 6 1 1 1 1 1 1 1 1 1 1 2 2 3 3 7 7 7 7 9 9 9 9 12 12 12 13 13 13 15 15 17 17 2 2 3 3 13 13 13 13 13 13 17 17 7 7 15 15 15 15 12 12 18 18 13 13 13 16 16 16 16 16 18 18 17 17 7 7 12 14 16 12 14 16 6 18 8 11 4 16 4 16 13 13 17 17 5 14 16 15 15 15 13 13 9 9 -89.8059 23.5669 76.6925 -35.5335 -12.8691 128.6951 -91.9514 97.2165 -121.2193 18.1342 -133.2397 -6.8151 136.4256 10.4092 -71.9461 34.6639 149.653 -103.737 -162.4669 61.6251 -153.5757 -30.3154 -47.8622 -175.3896 46.5355 53.2079 -48.5861 174.7948 44.4925 -71.5691 4.1662 142.8979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00044 0.00056 0.00077 0.00103 0.00135 0.00199 0.00203 0.00313 0.00451 0.00494 0.00807 0.00859 0.01046 0.01132 0.01174 0.01307 0.01347 0.01448 0.01612 0.01729 0.01821 0.01983 0.01990 0.02296 0.02392 0.02668 0.02785 0.03165 0.03384 0.05179 0.05871 0.07200 0.07842 0.07859 0.08356 0.36846 0.44692 0.45657 0.45973 0.47639 0.48052 0.49100 0.52052 0.54264 0.54346 0.54434 0.54498 Angle between quadratic step and forces= 67.22 degrees. 1 2 3 0.00151896 0.00000399 0.00000000 0.00000645 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 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 1.84525 1.84927 3.05247 3.50254 3.44631 1.82700 1.90429 1.81558 1.81519 1.85432 1.81670 1.85626 3.51204 3.40295 3.37650 1.81607 3.70166 1.83783 1.84402 1.83770 1.84416 1.87261 2.80086 2.80236 2.30859 1.77204 1.86698 1.86957 2.22216 1.78932 2.72554 1.79411 1.87982 1.68691 2.28437 1.37784 2.31525 1.95289 1.79510 1.77978 2.62973 2.23942 1.83299 1.86430 2.80839 3.01064 2.87673 2.99757 3.03309 -1.56741 0.41132 1.33854 -0.62018 -0.22461 2.24615 -1.60485 1.69675 -2.11568 0.31650 -2.32547 -0.11895 2.38108 0.18167 -1.25570 0.60500 2.61194 -1.81055 -2.83558 1.07556 -2.68040 -0.52910 -0.83535 -3.06113 0.81220 0.92865 -0.84799 3.05075 0.77654 -1.24912 0.07271 2.49404 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00001 -0.00002 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 -0.00009 -0.00001 0.00003 0.00135 0.00066 0.00006 -0.00006 -0.00003 0.00000 0.00006 -0.00000 -0.00002 -0.00080 -0.00038 0.00050 -0.00001 0.00105 -0.00001 0.00002 -0.00001 0.00056 -0.00029 -0.00155 0.00081 -0.00220 -0.00027 -0.00014 0.00005 0.00007 -0.00018 -0.00012 -0.00018 0.00012 0.00083 -0.00089 -0.00012 0.00049 -0.00177 -0.00009 -0.00049 -0.00133 0.00322 -0.00044 -0.00004 0.00116 -0.00073 0.00046 0.00013 0.00052 0.00390 0.00381 0.00100 0.00049 -0.00215 -0.00329 -0.00210 -0.00213 -0.00326 -0.00207 -0.00295 -0.00058 -0.00158 0.00099 0.00069 0.00002 0.00367 0.00300 0.00040 0.00040 0.00626 0.00620 -0.00039 0.00049 0.00048 0.00282 0.00316 0.00430 -0.00384 -0.00172 -0.00728 -0.00351 -0.00009 -0.00001 0.00003 0.00135 0.00066 0.00006 -0.00006 -0.00003 0.00000 0.00006 -0.00000 -0.00002 -0.00080 -0.00038 0.00051 -0.00001 0.00105 -0.00001 0.00002 -0.00001 0.00056 -0.00029 -0.00156 0.00081 -0.00220 -0.00027 -0.00014 0.00005 0.00007 -0.00018 -0.00012 -0.00018 0.00012 0.00083 -0.00089 -0.00012 0.00049 -0.00178 -0.00009 -0.00049 -0.00133 0.00322 -0.00045 -0.00004 0.00116 -0.00073 0.00046 0.00013 0.00052 0.00390 0.00381 0.00100 0.00050 -0.00216 -0.00329 -0.00210 -0.00213 -0.00326 -0.00207 -0.00295 -0.00058 -0.00158 0.00099 0.00069 0.00002 0.00367 0.00300 0.00040 0.00040 0.00626 0.00620 -0.00039 0.00049 0.00048 0.00282 0.00316 0.00430 -0.00384 -0.00171 -0.00728 -0.00351 1.84515 1.84926 3.05250 3.50389 3.44697 1.82706 1.90423 1.81555 1.81519 1.85438 1.81670 1.85624 3.51124 3.40257 3.37700 1.81606 3.70272 1.83782 1.84404 1.83769 1.84473 1.87232 2.79930 2.80317 2.30638 1.77177 1.86684 1.86962 2.22223 1.78914 2.72542 1.79394 1.87994 1.68774 2.28348 1.37773 2.31574 1.95112 1.79501 1.77929 2.62841 2.24264 1.83254 1.86426 2.80954 3.00991 2.87719 2.99770 3.03361 -1.56351 0.41513 1.33954 -0.61968 -0.22676 2.24287 -1.60695 1.69462 -2.11894 0.31443 -2.32842 -0.11953 2.37949 0.18267 -1.25500 0.60502 2.61561 -1.80756 -2.83518 1.07596 -2.67414 -0.52290 -0.83575 -3.06064 0.81268 0.93147 -0.84483 3.05505 0.77270 -1.25083 0.06543 2.49053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000007 0.004178 0.001521 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.165261e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3206234403 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0146287221 0.000000 0.976462 0.000000 0.978592 1.554082 0.000000 3.835044 3.793539 3.590954 0.000000 1.615297 2.101026 2.122868 3.193495 0.000000 3.516327 2.562457 4.017657 4.702007 4.044807 0.000000 2.765770 3.119246 1.823711 3.225347 3.365499 5.148100 0.000000 3.529407 3.994307 2.570072 3.894721 4.084652 6.090914 0.960556 0.000000 3.807792 3.423987 4.118880 2.300847 3.009774 3.341764 4.683589 5.553548 0.000000 4.705147 4.314129 5.063480 2.950637 3.783109 3.892767 5.608659 6.456904 0.961355 0.000000 3.012292 3.315236 2.237010 2.340037 3.148456 5.155468 0.981265 1.560693 4.074572 4.947760 0.000000 3.347628 3.179579 3.749031 2.412750 2.237301 3.669089 4.492388 5.321515 0.982288 1.563655 3.905622 0.000000 2.611759 2.985555 3.021835 2.983611 1.007705 4.545683 3.949501 4.620503 2.714444 3.322436 3.504478 1.786766 0.000000 3.133724 3.623135 3.632111 3.876191 1.589997 5.210614 4.661584 5.241852 3.499285 3.965318 4.280948 2.522689 0.961023 0.000000 3.706592 3.903235 3.330382 0.966808 3.033870 5.281558 2.756260 3.275198 3.040409 3.719121 1.800762 2.875540 2.846865 3.654319 0.000000 3.313441 3.636594 3.131945 1.516191 2.304320 5.185050 3.033538 3.581667 2.852703 3.520293 2.217032 2.384801 1.958836 2.704005 0.972538 0.000000 2.792917 1.853464 3.187456 3.839744 3.319464 0.960764 4.224889 5.176336 2.798890 3.526520 4.197122 3.074824 3.852302 4.605707 4.366943 4.304947 0.000000 3.089503 2.307627 3.474349 3.219033 3.131104 1.554910 4.351970 5.310391 1.858492 2.558242 4.100693 2.282633 3.418393 4.216534 3.868520 3.791857 0.975812 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4573,-1.4266,1.1047;-.2276,-1.7536,.4904;1.2673,-1.3352,.5633;.2366,1.5701,-1.2783;-.0092,.0615,1.5257;-2.4172,-2.2732,-.735;2.4715,-.6632,-.6302;3.4258,-.5588,-.5959;-1.897,1.0255,-.6111;-2.6545,1.6121,-.6901;2.0927,.2234,-.8128;-1.5389,1.1365,.2969;-.3221,1.0165,1.5998;-.3775,1.2343,2.5342;1.0621,1.6999,-.7922;.7661,1.7264,.1338;-1.6082,-1.7552,-.7463;-1.873,-.8198,-.8309; 1.7067085 1.3927849 1.1285161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842873056394 -458.842873056 1 4.573763040525e+02 -1.682220577520e+03 4.676954056928e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5470 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929633. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.60D+01 9.95D-01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.13D+00 1.95D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.09D-02 1.09D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.40D-05 6.19D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.25D-08 2.24D-05. 29 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.28D-11 5.41D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 2.94D-14 2.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 302 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.051 -1.302 52.705 0.464 0.468 49.206 63.168 -1.426 60.429 1.143 0.825 58.858 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1320S Fri Sep 30 02:14:30 2022 -19.14693 -19.13704 -19.12759 -19.12285 -19.11631 -19.10672 -1.04036 -1.02404 -1.01678 -1.01458 -1.00355 -0.98950 -0.57005 -0.54881 -0.54156 -0.53564 -0.52619 -0.51720 -0.44213 -0.42188 -0.40880 -0.39490 -0.38819 -0.35870 -0.34223 -0.33668 -0.32356 -0.32008 -0.31227 -0.30616 -0.00376 0.03267 0.04022 0.04524 0.07857 0.10139 0.10481 0.11625 0.11823 0.13301 0.14549 0.15603 0.16477 0.17124 0.17971 0.18883 0.19213 0.20766 0.21074 0.21406 0.22933 0.23871 0.24029 0.25516 0.26034 0.26285 0.27167 0.28152 0.28933 0.31053 0.31922 0.34160 0.35263 0.41152 0.42352 0.44545 0.50168 0.50595 0.52525 0.52798 0.53788 0.54384 0.56253 0.58038 0.59390 0.60289 0.62093 0.63644 0.91171 0.92776 0.94749 0.96299 0.97497 0.98508 0.99858 1.00973 1.01251 1.01972 1.02907 1.04336 1.05219 1.05729 1.07001 1.08724 1.09990 1.13509 1.21257 1.23087 1.25794 1.26800 1.28251 1.30240 1.31280 1.31757 1.34394 1.35171 1.37027 1.38653 1.44399 1.45671 1.46928 1.47247 1.50786 1.53799 1.56455 1.57502 1.60631 1.61887 1.62871 1.68389 1.73760 1.74894 1.77519 1.78453 1.80800 1.84454 2.00561 2.01725 2.03475 2.04265 2.06659 2.17194 2.23774 2.28207 2.31268 2.31676 2.34451 2.40967 2.44701 2.45093 2.45506 2.48568 2.58013 2.64023 2.66463 2.68189 2.73150 2.74436 2.75612 2.83780 3.04445 3.08104 3.09226 3.10144 3.11366 3.13189 3.14017 3.14989 3.15367 3.17316 3.19294 3.23934 3.28455 3.30862 3.32099 3.32517 3.34593 3.38403 3.66196 3.67964 3.68763 3.71022 3.73608 3.77504 3.88307 3.89213 3.89541 3.91646 3.93264 3.96380 4.95834 4.97509 4.98127 4.99417 5.00681 5.05090 5.34373 5.36865 5.39075 5.42451 5.43196 5.46382 5.62929 5.63198 5.64552 5.67126 5.67705 5.68992 49.85936 49.87656 49.88364 49.90387 49.92447 49.96218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.675595 0.361111 0.370995 0.290525 0.414395 0.275725 -0.678049 0.279156 -0.684287 0.297196 0.385852 0.364903 -0.779398 0.321780 -0.586530 0.320010 -0.650281 0.372492 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.056512 -0.013042 -0.022189 -0.043223 0.024005 -0.002064 0.00000 -1.16549636e+00 7.18592230e-01 4.92929031e-01 5.50511378e+01 -1.30224277e+00 5.27046992e+01 4.64130822e-01 4.68255978e-01 4.92056556e+01 -3.7504 -1.3579 0.0001 0.0002 0.0006 3.2631 45.7148 60.0595 80.9257 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 45.7141 60.0586 80.9253 90.3820 94.4012 166.3316 176.7066 196.0032 205.9774 220.3636 225.1514 241.6585 260.9891 268.5229 303.0801 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3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3206234403 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0146287221 0.000000 0.976462 0.000000 0.978592 1.554082 0.000000 3.835044 3.793539 3.590954 0.000000 1.615297 2.101026 2.122868 3.193495 0.000000 3.516327 2.562457 4.017657 4.702007 4.044807 0.000000 2.765770 3.119246 1.823711 3.225347 3.365499 5.148100 0.000000 3.529407 3.994307 2.570072 3.894721 4.084652 6.090914 0.960556 0.000000 3.807792 3.423987 4.118880 2.300847 3.009774 3.341764 4.683589 5.553548 0.000000 4.705147 4.314129 5.063480 2.950637 3.783109 3.892767 5.608659 6.456904 0.961355 0.000000 3.012292 3.315236 2.237010 2.340037 3.148456 5.155468 0.981265 1.560693 4.074572 4.947760 0.000000 3.347628 3.179579 3.749031 2.412750 2.237301 3.669089 4.492388 5.321515 0.982288 1.563655 3.905622 0.000000 2.611759 2.985555 3.021835 2.983611 1.007705 4.545683 3.949501 4.620503 2.714444 3.322436 3.504478 1.786766 0.000000 3.133724 3.623135 3.632111 3.876191 1.589997 5.210614 4.661584 5.241852 3.499285 3.965318 4.280948 2.522689 0.961023 0.000000 3.706592 3.903235 3.330382 0.966808 3.033870 5.281558 2.756260 3.275198 3.040409 3.719121 1.800762 2.875540 2.846865 3.654319 0.000000 3.313441 3.636594 3.131945 1.516191 2.304320 5.185050 3.033538 3.581667 2.852703 3.520293 2.217032 2.384801 1.958836 2.704005 0.972538 0.000000 2.792917 1.853464 3.187456 3.839744 3.319464 0.960764 4.224889 5.176336 2.798890 3.526520 4.197122 3.074824 3.852302 4.605707 4.366943 4.304947 0.000000 3.089503 2.307627 3.474349 3.219033 3.131104 1.554910 4.351970 5.310391 1.858492 2.558242 4.100693 2.282633 3.418393 4.216534 3.868520 3.791857 0.975812 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4573,-1.4266,1.1047;-.2276,-1.7536,.4904;1.2673,-1.3352,.5633;.2366,1.5701,-1.2783;-.0092,.0615,1.5257;-2.4172,-2.2732,-.735;2.4715,-.6632,-.6302;3.4258,-.5588,-.5959;-1.897,1.0255,-.6111;-2.6545,1.6121,-.6901;2.0927,.2234,-.8128;-1.5389,1.1365,.2969;-.3221,1.0165,1.5998;-.3775,1.2343,2.5342;1.0621,1.6999,-.7922;.7661,1.7264,.1338;-1.6082,-1.7552,-.7463;-1.873,-.8198,-.8309; 1.7067085 1.3927849 1.1285161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842873056398 -458.842873056 1 4.573763085448e+02 -1.682220578576e+03 4.676954022570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT28.400S Fri Sep 30 02:14:34 2022 -19.14693 -19.13704 -19.12759 -19.12285 -19.11631 -19.10672 -1.04036 -1.02404 -1.01678 -1.01458 -1.00355 -0.98950 -0.57005 -0.54881 -0.54156 -0.53564 -0.52619 -0.51720 -0.44213 -0.42188 -0.40880 -0.39490 -0.38819 -0.35870 -0.34223 -0.33668 -0.32356 -0.32008 -0.31227 -0.30616 -0.00376 0.03267 0.04022 0.04524 0.07857 0.10139 0.10481 0.11625 0.11823 0.13301 0.14549 0.15603 0.16477 0.17124 0.17971 0.18883 0.19213 0.20766 0.21074 0.21406 0.22933 0.23871 0.24029 0.25516 0.26034 0.26285 0.27167 0.28152 0.28933 0.31053 0.31922 0.34160 0.35263 0.41152 0.42352 0.44545 0.50168 0.50595 0.52525 0.52798 0.53788 0.54384 0.56253 0.58038 0.59390 0.60289 0.62093 0.63644 0.91171 0.92776 0.94749 0.96299 0.97497 0.98508 0.99858 1.00973 1.01251 1.01972 1.02907 1.04336 1.05219 1.05729 1.07001 1.08724 1.09990 1.13509 1.21257 1.23087 1.25794 1.26800 1.28251 1.30240 1.31280 1.31757 1.34394 1.35171 1.37027 1.38653 1.44399 1.45671 1.46928 1.47247 1.50786 1.53799 1.56455 1.57502 1.60631 1.61887 1.62871 1.68389 1.73760 1.74894 1.77519 1.78453 1.80800 1.84454 2.00561 2.01725 2.03475 2.04265 2.06659 2.17194 2.23774 2.28207 2.31268 2.31676 2.34451 2.40967 2.44701 2.45093 2.45506 2.48568 2.58013 2.64023 2.66463 2.68189 2.73150 2.74436 2.75612 2.83780 3.04445 3.08104 3.09226 3.10144 3.11366 3.13189 3.14017 3.14989 3.15367 3.17316 3.19294 3.23934 3.28455 3.30862 3.32099 3.32517 3.34593 3.38403 3.66196 3.67964 3.68763 3.71022 3.73608 3.77504 3.88307 3.89213 3.89541 3.91646 3.93264 3.96380 4.95834 4.97509 4.98127 4.99417 5.00681 5.05090 5.34373 5.36865 5.39075 5.42451 5.43196 5.46382 5.62929 5.63198 5.64552 5.67126 5.67705 5.68992 49.85936 49.87656 49.88364 49.90387 49.92447 49.96218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.675595 0.361111 0.370996 0.290525 0.414395 0.275725 -0.678049 0.279156 -0.684287 0.297196 0.385852 0.364903 -0.779398 0.321780 -0.586529 0.320010 -0.650282 0.372492 -0.00000 -2.9624 1.8265 1.2529 3.6989 -25.3292 -42.5835 -39.6958 -1.3705 1.5228 3.7118 10.5403 -6.7140 -3.8263 -1.3705 1.5228 3.7118 -2.5687 -3.9462 16.8373 -27.7945 -4.2572 -7.7071 -6.4525 16.4141 2.2961 1.8552 -376.0209 -472.5785 -228.7927 -13.8854 13.6558 -0.0535 21.7173 -6.7911 26.6300 -137.0764 -154.0179 -132.3801 4.5531 16.6188 -2.4504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428731 RMSD=1.717e-09 Dipole=0.8676731,-0.4992401,-1.0562381 Quadrupole=5.074748,-3.8761458,-1.1986022,-5.5826346,-0.628278,2.1159324 PG=C01 [X(H12O6)] 0 -1.2646098644 -1.2758300364 0.4999034663 0 -0.4524292336 -1.4625229434 1.0088103139 0 -1.6349200911 -0.4605874565 0.8947357937 0 0.8087709757 1.8142124721 -0.4276148131 0 -0.7687987199 -0.9044777969 -0.9918915056 0 1.8781882794 -2.197316804 1.77983873 0 -1.8666485491 1.3024631588 1.2995529829 0 -2.6509103022 1.8537060587 1.3606523742 0 2.109410705 -0.052215802 -0.7721149737 0 2.9060903955 -0.064308793 -1.3100362008 0 -1.2638098051 1.7324324576 0.6556646684 0 1.3683475479 -0.3454639202 -1.3463279305 0 -0.338075991 -0.5546311095 -1.8330539706 0 -0.7272068036 -1.022316414 -2.5769706543 0 -0.0969389802 2.0377346046 -0.6814759647 0 -0.3246731966 1.3337692547 -1.3126649023 0 1.32855943 -1.4526901959 1.5219488686 0 1.7971735785 -0.9924806307 0.8002723202 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 298.3206234403 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0146287221 0.000000 0.976462 0.000000 0.978592 1.554082 0.000000 3.835044 3.793539 3.590954 0.000000 1.615297 2.101026 2.122868 3.193495 0.000000 3.516327 2.562457 4.017657 4.702007 4.044807 0.000000 2.765770 3.119246 1.823711 3.225347 3.365499 5.148100 0.000000 3.529407 3.994307 2.570072 3.894721 4.084652 6.090914 0.960556 0.000000 3.807792 3.423987 4.118880 2.300847 3.009774 3.341764 4.683589 5.553548 0.000000 4.705147 4.314129 5.063480 2.950637 3.783109 3.892767 5.608659 6.456904 0.961355 0.000000 3.012292 3.315236 2.237010 2.340037 3.148456 5.155468 0.981265 1.560693 4.074572 4.947760 0.000000 3.347628 3.179579 3.749031 2.412750 2.237301 3.669089 4.492388 5.321515 0.982288 1.563655 3.905622 0.000000 2.611759 2.985555 3.021835 2.983611 1.007705 4.545683 3.949501 4.620503 2.714444 3.322436 3.504478 1.786766 0.000000 3.133724 3.623135 3.632111 3.876191 1.589997 5.210614 4.661584 5.241852 3.499285 3.965318 4.280948 2.522689 0.961023 0.000000 3.706592 3.903235 3.330382 0.966808 3.033870 5.281558 2.756260 3.275198 3.040409 3.719121 1.800762 2.875540 2.846865 3.654319 0.000000 3.313441 3.636594 3.131945 1.516191 2.304320 5.185050 3.033538 3.581667 2.852703 3.520293 2.217032 2.384801 1.958836 2.704005 0.972538 0.000000 2.792917 1.853464 3.187456 3.839744 3.319464 0.960764 4.224889 5.176336 2.798890 3.526520 4.197122 3.074824 3.852302 4.605707 4.366943 4.304947 0.000000 3.089503 2.307627 3.474349 3.219033 3.131104 1.554910 4.351970 5.310391 1.858492 2.558242 4.100693 2.282633 3.418393 4.216534 3.868520 3.791857 0.975812 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4573,-1.4266,1.1047;-.2276,-1.7536,.4904;1.2673,-1.3352,.5633;.2366,1.5701,-1.2783;-.0092,.0615,1.5257;-2.4172,-2.2732,-.735;2.4715,-.6632,-.6302;3.4258,-.5588,-.5959;-1.897,1.0255,-.6111;-2.6545,1.6121,-.6901;2.0927,.2234,-.8128;-1.5389,1.1365,.2969;-.3221,1.0165,1.5998;-.3775,1.2343,2.5342;1.0621,1.6999,-.7922;.7661,1.7264,.1338;-1.6082,-1.7552,-.7463;-1.873,-.8198,-.8309; 1.7067085 1.3927849 1.1285161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 204 RedAO= T EigKep= 4.28D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.842873056398 -458.842873056 1 4.573763085448e+02 -1.682220578576e+03 4.676954022570e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485034 LenY= 1415440493 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.4474 166.48 0.0461 0.000 29 31 0.13019 30 31 0.68460 -458.569186280 2 Singlet-A 7.5928 163.29 0.0125 0.000 27 31 -0.18902 28 31 0.10720 29 31 0.63336 30 31 -0.11937 3 Singlet-A 7.7015 160.99 0.0415 0.000 27 31 0.29798 27 32 -0.11778 28 31 0.60711 4 Singlet-A 7.7947 159.06 0.0369 0.000 27 31 0.55444 28 31 -0.29026 29 31 0.19760 29 32 0.10467 5 Singlet-A 7.9706 155.55 0.0241 0.000 25 31 -0.24121 26 31 0.62085 27 31 0.10037 6 Singlet-A 8.1037 153.00 0.0952 0.000 25 31 0.62274 26 31 0.24814 26 32 0.13299 7 Singlet-A 8.2995 149.39 0.0263 0.000 29 31 -0.18055 29 32 0.25639 29 33 0.31820 29 34 0.21874 30 32 -0.30979 30 33 -0.25227 30 34 -0.15989 8 Singlet-A 8.4441 146.83 0.0208 0.000 27 31 -0.12469 29 32 0.26073 30 32 0.57106 30 33 -0.23016 9 Singlet-A 8.5834 144.45 0.0159 0.000 27 31 0.14734 27 32 0.31757 27 33 -0.24336 27 34 0.23799 28 32 0.16473 28 33 -0.17314 28 34 0.13617 29 33 0.22775 30 32 0.20067 30 33 0.17209 30 34 -0.14888 10 Singlet-A 8.6203 143.83 0.0083 0.000 24 31 -0.20989 27 32 -0.13682 27 33 0.12394 29 32 0.24983 29 33 0.19877 29 34 0.11514 30 33 0.52335 30 34 0.10167 11 Singlet-A 8.7648 141.46 0.0096 0.000 24 31 0.29055 28 32 0.39138 29 32 0.40151 29 33 -0.16370 30 32 -0.10518 30 34 0.11959 12 Singlet-A 8.7838 141.15 0.0052 0.000 24 31 0.51045 28 32 -0.29535 29 34 0.14495 30 33 0.13651 30 34 0.24425 13 Singlet-A 8.8152 140.65 0.0003 0.000 24 31 -0.14761 28 32 0.19458 29 32 -0.13274 29 33 0.19318 29 34 0.16853 30 33 -0.18152 30 34 0.52486 14 Singlet-A 8.8850 139.54 0.0140 0.000 24 31 0.22186 27 32 -0.20399 27 34 -0.15412 28 32 0.25376 28 33 0.26008 28 34 0.10274 29 32 -0.25990 29 33 0.24833 29 34 0.15992 30 34 -0.25531 15 Singlet-A 8.9399 138.69 0.0094 0.000 26 31 -0.15358 26 32 0.48187 26 33 -0.13028 26 34 -0.24066 27 32 -0.11934 28 33 -0.19799 28 34 -0.16738 29 32 -0.15055 29 33 0.11112 16 Singlet-A 8.9948 137.84 0.0029 0.000 25 32 0.13221 27 32 0.42999 27 33 0.30548 27 34 -0.14808 28 32 0.21468 28 34 -0.18497 29 33 -0.17167 29 34 0.18816 17 Singlet-A 9.0353 137.22 0.0197 0.000 26 32 0.28768 26 34 -0.14368 27 32 0.18839 27 33 -0.16461 28 32 -0.20038 28 33 0.33405 28 34 0.28643 29 33 -0.10569 29 34 0.21173 18 Singlet-A 9.0977 136.28 0.0017 0.000 27 32 -0.20078 27 33 -0.10537 27 34 0.12605 28 33 -0.30083 29 33 -0.28348 29 34 0.47149 19 Singlet-A 9.2382 134.21 0.0054 0.000 23 31 -0.11337 25 31 0.11013 25 32 0.43328 25 33 0.17771 25 34 -0.21455 26 33 -0.13743 27 34 -0.14695 28 33 -0.18731 28 34 0.28001 20 Singlet-A 9.2654 133.81 0.0087 0.000 25 32 -0.28746 25 34 0.10616 27 33 0.37669 28 33 -0.16847 28 34 0.42604 29 34 -0.10379 PT1279S Fri Sep 30 02:17:30 2022 -19.14693 -19.13704 -19.12759 -19.12285 -19.11631 -19.10672 -1.04036 -1.02404 -1.01678 -1.01458 -1.00355 -0.98950 -0.57005 -0.54881 -0.54156 -0.53564 -0.52619 -0.51720 -0.44213 -0.42188 -0.40880 -0.39490 -0.38819 -0.35870 -0.34223 -0.33668 -0.32356 -0.32008 -0.31227 -0.30616 -0.00376 0.03267 0.04022 0.04524 0.07857 0.10139 0.10481 0.11625 0.11823 0.13301 0.14549 0.15603 0.16477 0.17124 0.17971 0.18883 0.19213 0.20766 0.21074 0.21406 0.22933 0.23871 0.24029 0.25516 0.26034 0.26285 0.27167 0.28152 0.28933 0.31053 0.31922 0.34160 0.35263 0.41152 0.42352 0.44545 0.50168 0.50595 0.52525 0.52798 0.53788 0.54384 0.56253 0.58038 0.59390 0.60289 0.62093 0.63644 0.91171 0.92776 0.94749 0.96299 0.97497 0.98508 0.99858 1.00973 1.01251 1.01972 1.02907 1.04336 1.05219 1.05729 1.07001 1.08724 1.09990 1.13509 1.21257 1.23087 1.25794 1.26800 1.28251 1.30240 1.31280 1.31757 1.34394 1.35171 1.37027 1.38653 1.44399 1.45671 1.46928 1.47247 1.50786 1.53799 1.56455 1.57502 1.60631 1.61887 1.62871 1.68389 1.73760 1.74894 1.77519 1.78453 1.80800 1.84454 2.00561 2.01725 2.03475 2.04265 2.06659 2.17194 2.23774 2.28207 2.31268 2.31676 2.34451 2.40967 2.44701 2.45093 2.45506 2.48568 2.58013 2.64023 2.66463 2.68189 2.73150 2.74436 2.75612 2.83780 3.04445 3.08104 3.09226 3.10144 3.11366 3.13189 3.14017 3.14989 3.15367 3.17316 3.19294 3.23934 3.28455 3.30862 3.32099 3.32517 3.34593 3.38403 3.66196 3.67964 3.68763 3.71022 3.73608 3.77504 3.88307 3.89213 3.89541 3.91646 3.93264 3.96380 4.95834 4.97509 4.98127 4.99417 5.00681 5.05090 5.34373 5.36865 5.39075 5.42451 5.43196 5.46382 5.62929 5.63198 5.64552 5.67126 5.67705 5.68992 49.85936 49.87656 49.88364 49.90387 49.92447 49.96218 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.675595 0.361111 0.370996 0.290525 0.414395 0.275725 -0.678049 0.279156 -0.684287 0.297196 0.385852 0.364903 -0.779398 0.321780 -0.586529 0.320010 -0.650282 0.372492 -0.00000 -2.9624 1.8265 1.2529 3.6989 -25.3292 -42.5835 -39.6958 -1.3705 1.5228 3.7118 10.5403 -6.7140 -3.8263 -1.3705 1.5228 3.7118 -2.5687 -3.9462 16.8373 -27.7945 -4.2572 -7.7071 -6.4525 16.4141 2.2961 1.8552 -376.0209 -472.5785 -228.7927 -13.8854 13.6558 -0.0535 21.7173 -6.7911 26.6300 -137.0764 -154.0179 -132.3801 4.5531 16.6188 -2.4504 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8428731 RMSD=1.717e-09 PG=C01 [X(H12O6)] 0 -1.2646098644 -1.2758300364 0.4999034663 0 -0.4524292336 -1.4625229434 1.0088103139 0 -1.6349200911 -0.4605874565 0.8947357937 0 0.8087709757 1.8142124721 -0.4276148131 0 -0.7687987199 -0.9044777969 -0.9918915056 0 1.8781882794 -2.197316804 1.77983873 0 -1.8666485491 1.3024631588 1.2995529829 0 -2.6509103022 1.8537060587 1.3606523742 0 2.109410705 -0.052215802 -0.7721149737 0 2.9060903955 -0.064308793 -1.3100362008 0 -1.2638098051 1.7324324576 0.6556646684 0 1.3683475479 -0.3454639202 -1.3463279305 0 -0.338075991 -0.5546311095 -1.8330539706 0 -0.7272068036 -1.022316414 -2.5769706543 0 -0.0969389802 2.0377346046 -0.6814759647 0 -0.3246731966 1.3337692547 -1.3126649023 0 1.32855943 -1.4526901959 1.5219488686 0 1.7971735785 -0.9924806307 0.8002723202 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-1.2646,-1.2758,.4999;-.4524,-1.4625,1.0088;-1.6349,-.4606,.8947;.8088,1.8142,-.4276;-.7688,-.9045,-.9919;1.8782,-2.1973,1.7798;-1.8666,1.3025,1.2996;-2.6509,1.8537,1.3607;2.1094,-.0522,-.7721;2.9061,-.0643,-1.31;-1.2638,1.7324,.6557;1.3683,-.3455,-1.3463;-.3381,-.5546,-1.8331;-.7272,-1.0223,-2.577;-.0969,2.0377,-.6815;-.3247,1.3338,-1.3127;1.3286,-1.4527,1.5219;1.7972,-.9925,.8003; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #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 6Agua-solo CONF27 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 298.3206234403 18 18 18 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 Grimme-D3(BJ) -0.0146287221 0.000000 0.976462 0.000000 0.978592 1.554082 0.000000 3.835044 3.793539 3.590954 0.000000 1.615297 2.101026 2.122868 3.193495 0.000000 3.516327 2.562457 4.017657 4.702007 4.044807 0.000000 2.765770 3.119246 1.823711 3.225347 3.365499 5.148100 0.000000 3.529407 3.994307 2.570072 3.894721 4.084652 6.090914 0.960556 0.000000 3.807792 3.423987 4.118880 2.300847 3.009774 3.341764 4.683589 5.553548 0.000000 4.705147 4.314129 5.063480 2.950637 3.783109 3.892767 5.608659 6.456904 0.961355 0.000000 3.012292 3.315236 2.237010 2.340037 3.148456 5.155468 0.981265 1.560693 4.074572 4.947760 0.000000 3.347628 3.179579 3.749031 2.412750 2.237301 3.669089 4.492388 5.321515 0.982288 1.563655 3.905622 0.000000 2.611759 2.985555 3.021835 2.983611 1.007705 4.545683 3.949501 4.620503 2.714444 3.322436 3.504478 1.786766 0.000000 3.133724 3.623135 3.632111 3.876191 1.589997 5.210614 4.661584 5.241852 3.499285 3.965318 4.280948 2.522689 0.961023 0.000000 3.706592 3.903235 3.330382 0.966808 3.033870 5.281558 2.756260 3.275198 3.040409 3.719121 1.800762 2.875540 2.846865 3.654319 0.000000 3.313441 3.636594 3.131945 1.516191 2.304320 5.185050 3.033538 3.581667 2.852703 3.520293 2.217032 2.384801 1.958836 2.704005 0.972538 0.000000 2.792917 1.853464 3.187456 3.839744 3.319464 0.960764 4.224889 5.176336 2.798890 3.526520 4.197122 3.074824 3.852302 4.605707 4.366943 4.304947 0.000000 3.089503 2.307627 3.474349 3.219033 3.131104 1.554910 4.351970 5.310391 1.858492 2.558242 4.100693 2.282633 3.418393 4.216534 3.868520 3.791857 0.975812 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:.4573,-1.4266,1.1047;-.2276,-1.7536,.4904;1.2673,-1.3352,.5633;.2366,1.5701,-1.2783;-.0092,.0615,1.5257;-2.4172,-2.2732,-.735;2.4715,-.6632,-.6302;3.4258,-.5588,-.5959;-1.897,1.0255,-.6111;-2.6545,1.6121,-.6901;2.0927,.2234,-.8128;-1.5389,1.1365,.2969;-.3221,1.0165,1.5998;-.3775,1.2343,2.5342;1.0621,1.6999,-.7922;.7661,1.7264,.1338;-1.6082,-1.7552,-.7463;-1.873,-.8198,-.8309; 1.7067085 1.3927849 1.1285161 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 342 RedAO= T EigKep= 2.55D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.847719083879 -458.861651941047 -0.013932857168 -458.861747040733 -0.000095099687 -458.861802000228 -0.000054959494 -458.861814984418 -0.000012984191 -458.861815144057 -0.000000159639 -458.861815170366 -0.000000026309 -458.861815173802 -0.000000003436 -458.861815173838 -0.000000000036 -458.861815174 9 4.573246587620e+02 -1.682275194767e+03 4.677827261126e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284946 LenY= 1415141621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT445S Fri Sep 30 02:18:26 2022 -19.14483 -19.13494 -19.12701 -19.12261 -19.11603 -19.10669 -1.03731 -1.02139 -1.01476 -1.01260 -1.00187 -0.98798 -0.56682 -0.54609 -0.53925 -0.53388 -0.52448 -0.51591 -0.44111 -0.42143 -0.40842 -0.39471 -0.38856 -0.35922 -0.34086 -0.33523 -0.32357 -0.32022 -0.31264 -0.30657 -0.00390 0.03192 0.03913 0.04425 0.07720 0.09969 0.10471 0.11678 0.11850 0.13297 0.14415 0.15459 0.16258 0.17017 0.17730 0.18670 0.18955 0.20629 0.20889 0.21265 0.22668 0.23459 0.23507 0.25164 0.25693 0.26020 0.26889 0.27901 0.28694 0.30171 0.31330 0.33564 0.34165 0.38991 0.39976 0.43154 0.47231 0.47800 0.48100 0.50212 0.50712 0.51050 0.53103 0.54077 0.54751 0.55508 0.55840 0.57955 0.58650 0.61475 0.63629 0.67326 0.67837 0.69137 0.71625 0.72324 0.73301 0.75805 0.77923 0.78726 0.79930 0.81426 0.81867 0.82977 0.83676 0.84370 0.87049 0.87571 0.88415 0.89913 0.90662 0.91263 0.92681 0.93958 0.95687 0.97407 0.98399 0.99106 1.00511 1.01117 1.02318 1.05079 1.05970 1.06994 1.07475 1.09737 1.10063 1.11057 1.12718 1.13436 1.15233 1.15547 1.17073 1.18004 1.19059 1.20454 1.22898 1.23407 1.25161 1.25613 1.26147 1.28393 1.30319 1.31725 1.33822 1.34116 1.35628 1.40407 1.42383 1.42511 1.44458 1.46708 1.47096 1.49951 1.51719 1.52661 1.55665 1.56475 1.58609 1.62072 1.63064 1.69922 1.71159 1.73745 1.74454 1.76290 1.79066 1.81782 1.86442 1.91053 1.97294 2.02340 2.10058 2.11643 2.14260 2.17562 2.22799 2.29786 2.65562 2.66613 2.68033 2.71712 2.73569 2.77896 2.80808 2.81842 2.87383 2.90598 2.93189 2.97002 3.04293 3.09450 3.13414 3.17060 3.18424 3.19852 3.21330 3.23940 3.27043 3.29632 3.31690 3.34865 3.35916 3.36266 3.38174 3.40354 3.41025 3.42027 3.42325 3.43643 3.44889 3.46531 3.46948 3.48775 3.49353 3.50383 3.51320 3.52978 3.56820 3.59030 3.75821 3.78122 3.80683 3.83095 3.87059 3.91022 3.99182 4.01043 4.01748 4.03428 4.06944 4.08658 4.12978 4.15551 4.18256 4.18814 4.21979 4.28547 4.30496 4.34922 4.36133 4.36803 4.37431 4.39587 4.60652 4.63263 4.64458 4.64487 4.68595 4.69005 4.79829 4.80272 4.82788 4.85084 4.87219 4.89417 5.05515 5.07365 5.08424 5.08800 5.09769 5.13846 5.13991 5.15738 5.15849 5.17904 5.19098 5.22682 5.24149 5.26444 5.26822 5.27677 5.29210 5.32034 5.32596 5.33304 5.35065 5.35803 5.37526 5.38807 5.42775 5.43718 5.45032 5.46375 5.47925 5.48978 5.49649 5.51467 5.56562 5.57653 5.59450 5.60645 5.61101 5.63896 5.66574 5.69020 5.72648 5.75571 5.76026 5.78516 5.79032 5.80121 5.82643 5.87995 6.88800 6.94170 6.95328 6.99540 6.99936 7.01185 7.02977 7.03501 7.04661 7.06524 7.08045 7.14552 14.33426 14.34062 14.35312 14.35422 14.37646 14.38406 14.39857 14.40597 14.41258 14.43140 14.43333 14.44191 14.45473 14.46297 14.46384 14.47512 14.48002 14.49719 14.65896 14.66254 14.66750 14.67432 14.68329 14.70956 15.03784 15.04902 15.07530 15.08204 15.08891 15.10453 49.97618 49.99427 50.00580 50.02434 50.04928 50.06760 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.701301 0.358083 0.368267 0.273083 0.487377 0.231462 -0.659010 0.232335 -0.645693 0.254068 0.417521 0.372372 -0.738232 0.269191 -0.588025 0.305504 -0.625961 0.388959 -0.00000 -2.7675 1.6947 1.1400 3.4396 -25.8474 -41.9391 -39.2540 -1.3650 1.5175 3.5259 9.8328 -6.2590 -3.5738 -1.3650 1.5175 3.5259 -1.7848 -4.3544 16.5858 -26.4804 -4.1755 -7.7420 -6.2306 15.8736 2.0082 1.7952 -382.3757 -468.9662 -227.9303 -14.6671 13.3793 1.5978 21.2044 -6.3900 25.2475 -136.2586 -153.5563 -129.9653 3.8389 15.8261 -2.7976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-057 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8618152 RMSD=8.129e-09 Dipole=0.8157866,-0.4618113,-0.9759311 Quadrupole=4.8077496,-3.7368584,-1.0708912,-5.1891315,-0.5891153,1.9661775 PG=C01 [X(H12O6)] 0 -1.2646098644 -1.2758300364 0.4999034663 0 -0.4524292336 -1.4625229434 1.0088103139 0 -1.6349200911 -0.4605874565 0.8947357937 0 0.8087709757 1.8142124721 -0.4276148131 0 -0.7687987199 -0.9044777969 -0.9918915056 0 1.8781882794 -2.197316804 1.77983873 0 -1.8666485491 1.3024631588 1.2995529829 0 -2.6509103022 1.8537060587 1.3606523742 0 2.109410705 -0.052215802 -0.7721149737 0 2.9060903955 -0.064308793 -1.3100362008 0 -1.2638098051 1.7324324576 0.6556646684 0 1.3683475479 -0.3454639202 -1.3463279305 0 -0.338075991 -0.5546311095 -1.8330539706 0 -0.7272068036 -1.022316414 -2.5769706543 0 -0.0969389802 2.0377346046 -0.6814759647 0 -0.3246731966 1.3337692547 -1.3126649023 0 1.32855943 -1.4526901959 1.5219488686 0 1.7971735785 -0.9924806307 0.8002723202