Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF116 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:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5345; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5071345/Gau-12490.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5071345/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/7H2O/7H2O-solo/gas/CONF116 #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/ CONF116 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 R22 1 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 6 10 19 11 6 9 17 8 10 15 12 18 13 14 15 17 18 21 20 21 1.0063 0.9581 1.8227 1.8975 1.5858 0.9581 0.9751 0.9575 1.9657 0.9633 0.9727 1.6769 0.9756 1.8315 1.8043 0.9585 0.9902 0.9689 0.9758 1.7101 0.9658 0.9909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 6 6 6 9 1 8 8 10 1 4 4 12 12 12 14 17 17 18 5 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 10 11 11 11 13 13 13 16 16 16 17 19 19 19 3 6 10 6 10 10 9 17 17 5 10 15 15 7 12 18 18 14 15 15 18 21 21 16 20 21 21 107.5336 101.1368 99.885 129.3689 131.7889 80.731 106.762 98.0024 118.6504 157.3318 103.1172 108.337 103.6952 153.6327 105.5861 108.8276 99.6644 120.9001 106.855 106.213 105.0793 103.0861 103.9982 161.1327 105.6894 102.5447 103.9933 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 7 11 16 1 11 7 11 16 2 12 15 18 21 2 12 15 18 21 19 13 13 16 19 19 13 13 16 19 15 5 2 7 6 15 5 2 7 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 172.7648 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 170.8846 174.1954 169.6136 170.1738 186.5145 173.3865 178.9688 189.5397 189.5789 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 6 6 10 10 2 3 10 2 3 6 9 17 6 9 8 15 8 8 10 10 4 4 18 18 4 4 12 12 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 10 10 10 6 6 17 17 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 19 20 21 20 21 20 21 5 5 5 7 7 7 1 1 16 16 1 1 12 14 12 14 14 15 14 15 17 21 17 21 5 5 2 20 2 20 -122.1675 130.5907 99.6891 -7.5526 18.4149 -88.8268 -60.6433 175.391 37.7029 55.475 179.939 -44.3254 -170.153 66.6166 -29.9235 -144.0451 48.3801 -64.5291 5.1579 137.291 113.2959 -114.5711 60.4068 -176.6903 171.1068 -65.9904 -173.6826 81.2641 77.8608 -27.1925 -95.7145 12.938 7.6498 -99.6131 115.395 8.1321 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 364 245 394.7140891379 21 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=141 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 238 RedAO= T EigKep= 3.55D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Berny optimization. local minimum Step number 23 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00228 0.00344 0.00426 0.00550 0.00706 0.00768 0.00890 0.01179 0.01430 0.01704 0.02153 0.02472 0.02706 0.03047 0.03223 0.03583 0.03631 0.04442 0.04788 0.05316 0.05400 0.05736 0.05857 0.06094 0.06204 0.06635 0.07027 0.07509 0.08287 0.08545 0.09116 0.09768 0.09866 0.10543 0.11624 0.11817 0.12426 0.13277 0.14185 0.15438 0.17566 0.20545 0.45831 0.47451 0.48413 0.50743 0.51533 0.52238 0.52648 0.53737 0.54877 0.55671 0.55908 0.55932 0.56235 0.63087 -8.67627583e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.89760 1.81626 3.47427 3.67005 3.08472 1.81612 1.85071 1.81705 3.69451 1.83211 1.84007 3.21212 1.84715 3.50415 3.46870 1.81756 1.87602 1.83508 1.84403 3.34474 1.83479 1.86606 1.87903 1.79508 1.68227 2.27396 2.33808 1.36856 1.86989 1.77875 2.13392 2.66907 1.78782 1.94243 1.85625 2.60142 1.86128 2.14003 1.80190 2.13321 1.84961 1.86092 1.84369 1.81896 1.81161 2.77908 1.90022 1.79887 1.81257 2.97811 2.86474 2.98322 2.90257 2.94571 3.28520 3.07980 3.08699 3.33612 3.32922 -2.13951 2.26198 1.68463 -0.19706 0.31596 -1.56573 -0.99558 3.07167 0.64498 1.00646 3.13829 -0.77131 -2.86918 1.15392 -0.46847 -2.55060 0.78184 -1.25825 0.21283 2.55909 2.11430 -1.82262 0.74474 2.87794 2.99725 -1.15274 -2.80907 1.63159 1.44385 -0.39867 -1.83623 0.06707 0.23833 -1.68896 2.13162 0.20433 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00017 0.00127 0.00012 -0.00001 0.00001 -0.00001 0.00015 0.00002 -0.00005 -0.00029 0.00002 -0.00042 -0.00037 -0.00000 0.00002 -0.00000 0.00001 0.00019 -0.00001 -0.00003 0.00004 0.00007 -0.00013 -0.00027 0.00049 -0.00023 0.00002 -0.00025 -0.00006 0.00038 -0.00001 -0.00002 0.00014 -0.00038 0.00002 0.00008 0.00003 -0.00008 -0.00016 -0.00001 -0.00000 0.00016 0.00006 -0.00005 -0.00003 0.00038 -0.00002 0.00002 -0.00000 0.00002 0.00003 -0.00045 0.00028 -0.00001 0.00013 0.00005 0.00007 -0.00058 -0.00067 -0.00021 -0.00030 0.00003 -0.00006 -0.00015 -0.00006 -0.00035 0.00010 0.00038 0.00002 0.00020 0.00040 -0.00045 -0.00023 0.00008 0.00005 0.00028 0.00006 0.00034 0.00011 0.00006 -0.00019 0.00019 -0.00006 0.00015 -0.00004 0.00008 -0.00012 0.00042 0.00055 -0.00005 -0.00003 -0.00002 -0.00001 0.00000 -0.00000 -0.00004 0.00003 0.00001 0.00001 -0.00001 -0.00000 -0.00009 -0.00003 -0.00003 0.00006 0.00001 -0.00020 -0.00012 -0.00000 -0.00002 -0.00001 0.00001 -0.00013 -0.00002 0.00001 0.00008 -0.00009 -0.00002 -0.00007 0.00001 0.00007 -0.00002 0.00007 0.00007 -0.00007 0.00004 0.00026 -0.00007 -0.00000 -0.00002 -0.00019 0.00000 0.00004 0.00005 0.00002 0.00009 -0.00005 0.00017 -0.00000 0.00017 -0.00011 0.00001 -0.00013 -0.00019 0.00004 0.00010 0.00015 -0.00013 0.00023 -0.00007 0.00028 0.00006 0.00015 0.00013 0.00019 0.00017 0.00013 0.00012 -0.00022 -0.00017 -0.00021 -0.00008 0.00003 0.00001 0.00011 -0.00001 -0.00006 -0.00014 0.00014 -0.00014 0.00003 0.00011 0.00015 0.00023 0.00031 0.00034 0.00012 0.00015 0.00003 0.00004 0.00022 0.00022 -0.00001 0.00019 -0.00013 -0.00030 -0.00000 -0.00018 -0.00005 -0.00001 -0.00021 0.00130 0.00014 -0.00000 0.00000 -0.00001 0.00006 -0.00002 -0.00008 -0.00022 0.00003 -0.00063 -0.00050 -0.00000 0.00000 -0.00001 0.00002 0.00006 -0.00003 -0.00002 0.00012 -0.00002 -0.00015 -0.00034 0.00050 -0.00016 -0.00000 -0.00018 0.00002 0.00031 0.00003 0.00024 0.00007 -0.00038 -0.00001 -0.00011 0.00003 -0.00005 -0.00010 0.00001 0.00008 0.00011 0.00023 -0.00005 0.00014 0.00027 -0.00001 -0.00011 -0.00020 0.00006 0.00014 -0.00030 0.00015 0.00022 0.00006 0.00033 0.00013 -0.00043 -0.00054 -0.00002 -0.00013 0.00017 0.00006 -0.00038 -0.00024 -0.00057 0.00003 0.00040 0.00003 0.00031 0.00039 -0.00051 -0.00037 0.00022 -0.00009 0.00031 0.00017 0.00048 0.00034 0.00037 0.00016 0.00031 0.00009 0.00018 -0.00000 0.00029 0.00011 0.00041 0.00073 -0.00017 -0.00034 -0.00002 -0.00019 1.89755 1.81625 3.47406 3.67135 3.08486 1.81612 1.85072 1.81705 3.69457 1.83209 1.83999 3.21190 1.84718 3.50352 3.46820 1.81756 1.87602 1.83506 1.84405 3.34480 1.83477 1.86604 1.87915 1.79506 1.68213 2.27362 2.33858 1.36839 1.86989 1.77857 2.13393 2.66938 1.78785 1.94268 1.85632 2.60104 1.86128 2.13992 1.80193 2.13316 1.84951 1.86093 1.84377 1.81908 1.81184 2.77902 1.90036 1.79914 1.81256 2.97800 2.86454 2.98328 2.90270 2.94541 3.28535 3.08002 3.08706 3.33645 3.32935 -2.13994 2.26144 1.68461 -0.19719 0.31613 -1.56567 -0.99596 3.07144 0.64441 1.00649 3.13870 -0.77127 -2.86887 1.15431 -0.46898 -2.55097 0.78205 -1.25834 0.21314 2.55926 2.11478 -1.82228 0.74511 2.87810 2.99756 -1.15265 -2.80889 1.63159 1.44414 -0.39857 -1.83582 0.06780 0.23815 -1.68929 2.13159 0.20415 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.001138 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.338276e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 6 10 19 11 6 9 17 8 10 15 12 18 13 14 15 17 18 21 20 21 1.0042 0.9611 1.8385 1.9421 1.6324 0.9611 0.9794 0.9615 1.955 0.9695 0.9737 1.6998 0.9775 1.8543 1.8356 0.9618 0.9927 0.9711 0.9758 1.77 0.9709 0.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 6 6 6 9 1 8 8 10 1 4 4 12 12 12 14 17 17 18 5 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 10 11 11 11 13 13 13 16 16 16 17 19 19 19 3 6 10 6 10 10 9 17 17 5 10 15 15 7 12 18 18 14 15 15 18 21 21 16 20 21 21 107.6603 102.8504 96.3872 130.2881 133.9623 78.4126 107.1369 101.9148 122.2644 152.9267 102.4346 111.2933 106.355 149.0506 106.6435 122.6146 103.241 122.2237 105.975 106.6229 105.6357 104.219 103.7978 159.2294 108.8747 103.0675 103.8525 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A28 A29 A30 A31 A32 A33 A34 A35 A36 1 11 7 11 16 1 11 7 11 2 12 15 18 21 2 12 15 18 19 13 13 16 19 19 13 13 16 15 5 2 7 6 15 5 2 7 -1 -1 -1 -1 -1 -2 -2 -2 -2 170.6331 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 164.1374 170.9258 166.3048 168.7768 188.2283 176.4596 176.8717 191.1456 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3 3 6 6 10 10 2 3 10 2 3 6 9 17 6 9 8 15 8 8 10 10 4 4 18 18 4 4 12 12 18 21 17 17 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 16 19 19 19 19 19 19 6 6 6 10 10 10 6 6 17 17 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 20 21 20 21 20 21 5 5 5 7 7 7 1 1 16 16 1 1 12 14 12 14 14 15 14 15 17 21 17 21 5 5 2 20 2 -122.5848 129.6022 96.5224 -11.2906 18.1033 -89.7097 -57.0427 175.994 36.9544 57.6662 179.8111 -44.1925 -164.392 66.1147 -26.8414 -146.1385 44.7959 -72.0925 12.194 146.6252 121.1403 -104.4285 42.6705 164.8937 171.7297 -66.0471 -160.9481 93.4834 82.7264 -22.8421 -105.2083 3.8425 13.6551 -96.7701 122.1326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0186761730 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:-1.9811,1.3597,-.2429;-1.0327,1.6937,-.2813;-2.5583,2.1156,-.3588;3.4835,-1.0883,.11;-1.5802,-.6013,1.6404;-1.8835,.1815,1.1445;-1.4019,-1.1235,-1.4057;-1.4163,-1.5541,-.5442;-2.1563,-.6868,2.4005;-1.7981,-.2539,-1.2245;2.5815,-1.3974,.2041;2.1318,-1.1501,-.6256;1.1208,-.4673,-1.9549;1.3075,-.6751,-2.8717;.1903,-.7624,-1.7885;1.1421,.385,1.7931;.2815,-.0393,1.9273;1.6985,-.2971,1.3721;.5292,1.9683,-.2848;.8868,1.4331,-1.0049;.8318,1.5004,.5346; 0.000000 1.006253 0.000000 0.958149 1.584777 0.000000 5.998276 5.318771 6.854845 0.000000 2.748272 3.043032 3.512147 5.312345 0.000000 1.822728 2.245755 2.540859 5.611335 0.975052 0.000000 2.802447 3.055730 3.595126 5.115274 3.095718 2.904881 0.000000 2.983288 3.281006 3.847782 4.965202 2.388980 2.466207 0.963287 0.000000 3.347612 3.757886 3.953379 6.100410 0.957544 1.551176 3.904772 3.157693 0.000000 1.897478 2.295328 2.634682 5.511121 2.894089 2.410107 0.972666 1.516335 3.668283 0.000000 5.349588 4.780462 6.251024 0.958147 4.473990 4.828331 4.305086 4.070222 5.270244 4.746455 0.000000 4.833361 4.268501 5.721299 1.540152 4.383524 4.585700 3.618893 3.571970 5.268746 4.075031 0.975562 0.000000 3.986290 3.479752 4.770192 3.198758 4.498863 4.364912 2.663843 3.099691 5.454996 3.016425 2.767641 1.804273 0.000000 4.676119 4.218831 5.389571 3.714372 5.357610 5.200561 3.113045 3.689071 6.308291 3.540561 3.406652 2.439298 0.958451 0.000000 3.406911 3.130509 4.228685 3.815206 3.862400 3.713974 1.676897 2.180893 4.802072 2.128472 3.176666 2.296093 0.990233 1.558582 0.000000 3.853504 3.278037 4.617227 3.238152 2.899518 3.100987 4.356570 3.970939 3.520954 4.261249 2.788091 3.030835 3.843716 4.786602 3.879426 0.000000 3.433069 3.099709 4.234891 3.828285 1.965746 2.312694 3.888179 3.359338 2.566326 3.782050 3.178598 3.342829 3.994825 4.948445 3.786530 0.968852 0.000000 4.346558 3.762524 5.190166 2.324869 3.303764 3.620981 4.244008 3.867074 4.008637 4.355456 1.831482 2.214938 3.381032 4.278493 3.532738 0.975762 1.543590 0.000000 2.583353 1.585835 3.091915 4.269307 3.841777 3.325122 3.813730 4.032329 4.633868 3.352152 3.972232 3.522621 3.011849 3.779598 3.135676 2.683338 2.997539 3.040514 0.000000 2.968296 2.067834 3.570989 3.787330 4.150043 3.722976 3.454709 3.800028 5.035015 3.178453 3.513596 2.892583 2.137516 2.847250 2.433000 2.998736 3.336455 3.050007 0.965779 0.000000 2.921769 2.044348 3.559441 3.730088 3.385032 3.079676 3.954642 3.943123 4.146676 3.617738 3.401155 3.171956 3.186366 4.069655 3.305831 1.710101 2.147879 2.164214 0.990893 1.541886 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3059,.2902,.7366;-1.503,.1287,1.3212;-3.069,.3715,1.3103;3.5775,-.5036,-.1205;-1.5252,-1.2957,-1.3678;-1.9984,-.8901,-.6179;-.8935,1.7307,-1.2085;-.8642,.9614,-1.7874;-2.1221,-1.9348,-1.7578;-1.5488,1.4763,-.5363;2.8054,-.4076,-.6796;2.3878,.4313,-.4081;1.357,1.7742,.216;1.6886,2.6727,.2532;.5465,1.8018,-.3522;.745,-2.0199,.2841;.0428,-1.9509,-.3799;1.52,-1.5862,-.1201;-.1038,-.1515,2.013;.4685,.581,1.7509;.2417,-.9226,1.4953; 1.3529575 1.0109013 0.8889282 -19.14167 -19.14072 -19.13972 -19.13766 -19.12599 -19.11714 -19.10590 -1.04373 -1.03511 -1.02612 -1.02470 -1.01581 -1.00767 -0.99065 -0.56791 -0.55898 -0.55123 -0.54190 -0.53995 -0.52667 -0.52044 -0.45034 -0.43028 -0.42233 -0.40565 -0.39598 -0.38982 -0.36775 -0.34210 -0.34081 -0.33620 -0.33375 -0.32211 -0.31960 -0.30132 -0.00723 0.02012 0.03689 0.04706 0.06629 0.08014 0.09593 0.10876 0.11310 0.11969 0.13693 0.13970 0.14734 0.15599 0.16390 0.17057 0.18059 0.18746 0.19095 0.19715 0.20431 0.21385 0.22462 0.22776 0.23965 0.24149 0.24920 0.25498 0.25774 0.26746 0.27707 0.28789 0.28954 0.29819 0.31869 0.32667 0.35689 0.39124 0.40322 0.42505 0.45257 0.46326 0.49499 0.50898 0.51965 0.52780 0.53183 0.54522 0.55607 0.57654 0.58059 0.61117 0.61905 0.62242 0.64303 0.65626 0.90238 0.92599 0.93500 0.95176 0.96222 0.97581 0.98061 0.99110 1.00697 1.01881 1.02665 1.03568 1.03793 1.04928 1.06229 1.06733 1.07877 1.09057 1.09842 1.11102 1.14786 1.20305 1.20735 1.25020 1.26796 1.28019 1.29488 1.30561 1.31747 1.32584 1.35275 1.35558 1.37658 1.39745 1.41413 1.43142 1.45820 1.47319 1.48017 1.50449 1.53790 1.55744 1.56586 1.59032 1.60106 1.62169 1.63862 1.64582 1.70248 1.72556 1.73582 1.77289 1.77634 1.79879 1.82362 1.84003 2.01194 2.01474 2.02317 2.04415 2.05286 2.12799 2.17792 2.20548 2.26853 2.31354 2.34433 2.37792 2.38750 2.44329 2.48009 2.48488 2.50187 2.57137 2.62822 2.64964 2.65987 2.68249 2.70964 2.75650 2.76449 2.77897 2.83099 2.86788 3.04327 3.06026 3.07504 3.09257 3.10573 3.11824 3.12495 3.13259 3.13546 3.14271 3.17374 3.18006 3.19033 3.22653 3.28758 3.30130 3.31350 3.31428 3.35200 3.35867 3.38311 3.64634 3.65950 3.69148 3.71302 3.73629 3.73855 3.78556 3.88448 3.89476 3.90007 3.91702 3.92699 3.94727 3.96678 4.97959 4.98574 4.99294 4.99840 5.00667 5.03025 5.04899 5.35454 5.38269 5.39115 5.40973 5.44680 5.46985 5.48620 5.62716 5.64835 5.65673 5.67272 5.68184 5.70053 5.72419 49.87625 49.88029 49.89713 49.91216 49.92335 49.93748 49.97146 1-A. -1.5097 1.6747 -0.0225 2.2548 -31.9491 -47.5355 -52.5873 8.8224 2.7091 6.5024 12.0748 -3.5115 -8.5633 8.8224 2.7091 6.5024 -6.1579 20.7857 -14.7459 1.7035 -3.7694 21.3841 -14.9379 -2.7803 -1.5927 -10.9540 -592.8188 -533.2105 -428.3105 13.9112 19.2044 89.1757 53.5303 8.1786 21.0881 -189.7923 -189.3256 -155.9594 23.6309 9.5773 18.9636 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.256,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; 0.000000 1.004168 0.000000 0.961125 1.586727 0.000000 6.274351 5.617441 7.145589 0.000000 2.746954 3.047954 3.534215 5.438136 0.000000 1.838506 2.282467 2.566925 5.841235 0.979356 0.000000 2.821980 3.009625 3.645009 5.089304 2.916272 2.828282 0.000000 2.943369 3.180530 3.835701 4.919005 2.137146 2.319832 0.969510 0.000000 3.381408 3.818242 4.025387 6.207023 0.961544 1.561619 3.690274 2.868515 0.000000 1.942106 2.283426 2.699458 5.621713 2.801328 2.391126 0.973725 1.514806 3.558506 0.000000 5.448279 4.869284 6.349684 0.961051 4.511202 4.931961 4.208561 3.978683 5.292890 4.747144 0.000000 4.991849 4.395777 5.872301 1.554731 4.492212 4.763518 3.621684 3.604080 5.362609 4.154477 0.977471 0.000000 4.088992 3.539801 4.864908 3.323428 4.525116 4.469934 2.683823 3.149675 5.471129 3.064637 2.787431 1.835556 0.000000 4.749348 4.245215 5.450119 3.844403 5.376130 5.288983 3.167583 3.787698 6.309729 3.578853 3.460356 2.485384 0.961814 0.000000 3.518182 3.188541 4.339622 3.869081 3.857707 3.801427 1.699782 2.241895 4.775596 2.183924 3.146672 2.314700 0.992746 1.567461 0.000000 3.898957 3.349768 4.677903 3.446495 2.883654 3.137433 4.180133 3.713613 3.555869 4.205311 2.799952 3.078913 3.859753 4.812312 3.849620 0.000000 3.490539 3.182326 4.312080 3.983582 1.955050 2.360499 3.696046 3.076860 2.598813 3.718276 3.188158 3.410865 4.015963 4.972995 3.760857 0.971080 0.000000 4.445418 3.874767 5.295676 2.506622 3.328938 3.709987 4.123261 3.686847 4.048344 4.355121 1.854317 2.285663 3.438717 4.352820 3.541511 0.975819 1.551133 0.000000 2.622304 1.632365 3.154456 4.506674 3.831741 3.375400 3.665058 3.836682 4.699923 3.283340 3.947166 3.490083 2.914275 3.664342 3.039518 2.734595 3.054749 3.089588 0.000000 3.045146 2.152384 3.666821 3.997459 4.126602 3.780988 3.315279 3.631268 5.061353 3.123392 3.470943 2.833030 2.012370 2.715093 2.311845 3.040463 3.371112 3.095293 0.970930 0.000000 2.957491 2.090126 3.610918 3.976759 3.392387 3.139260 3.796107 3.727366 4.230425 3.555285 3.391522 3.163269 3.124392 4.001606 3.231859 1.769961 2.218134 2.215588 0.987475 1.541724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3838,.4496,.6864;-1.58,.3941,1.2856;-3.1461,.6446,1.2384;3.7283,-.6135,-.2516;-1.5725,-1.3892,-1.1862;-2.0993,-.9196,-.5072;-.7895,1.4089,-1.4352;-.8047,.5095,-1.7968;-2.162,-2.0115,-1.6218;-1.5021,1.3805,-.7723;2.82,-.5717,-.563;2.4956,.3278,-.36;1.4299,1.7705,.0299;1.7503,2.6755,-.0284;.6488,1.7059,-.5794;.6633,-1.9783,.537;-.0154,-1.9717,-.1574;1.4823,-1.667,.1073;-.1054,.2237,1.9648;.4981,.8755,1.5729;.2096,-.6387,1.6012; 1.4006667 0.9940009 0.8876560 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= 4.10D-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 -5.93951900e-01 6.58877902e-01 -8.83479312e-03 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 -0.000323247 -0.003552385 0.000400700 0.000261436 0.001935221 -0.000307555 -0.002225954 0.002271543 -0.000409625 0.004198607 -0.000038333 -0.000611456 0.004987047 -0.001401843 -0.002243948 -0.002607773 0.002569602 -0.001643747 0.001446951 -0.000017761 -0.001738277 -0.000995099 -0.002162406 0.003809523 -0.002553570 -0.000899136 0.003073672 -0.002153810 0.002561949 0.000806827 -0.002126313 -0.000178792 0.003504311 -0.000384135 0.000608419 -0.003300829 0.001469656 0.002719869 0.003475789 0.000932637 -0.000609866 -0.003371815 -0.001761800 -0.001039063 -0.001246000 0.000358638 0.002245511 0.000514039 -0.002672155 -0.002240007 0.001218161 0.001204796 -0.002367046 0.000199394 -0.000500028 0.001326730 0.000320470 0.002260808 -0.002106773 -0.002867690 0.001183309 0.000374568 0.000418056 0.004987047 0.002043125 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -535.324225717564 -535.324226087805 -0.000000370241 -535.324226081075 0.000000006730 -535.324226096464 -0.000000015389 -535.324226096534 -0.000000000070 -535.324226096552 -0.000000000018 -535.324226097 6 5.336062520157e+02 -2.056425278438e+03 5.924942349727e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT4124.800S Mon Apr 24 07:08:25 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O H H H O H O H H H O H O H H O H H O H H -0.812357 0.444119 0.321913 0.257187 -0.680029 0.365746 -0.591286 0.288268 0.292711 0.339301 -0.641408 0.378798 -0.762432 0.302666 0.430929 -0.687473 0.350591 0.373852 -0.665721 0.316276 0.378348 0.00000 -19.14489 -19.14200 -19.13895 -19.13159 -19.12587 -19.11101 -19.10147 -1.04087 -1.03328 -1.02412 -1.01853 -1.01268 -1.00100 -0.98540 -0.56746 -0.55794 -0.55014 -0.54063 -0.53333 -0.51896 -0.51619 -0.44584 -0.42959 -0.42143 -0.40068 -0.39678 -0.38458 -0.36083 -0.34025 -0.34010 -0.33799 -0.32838 -0.32110 -0.31383 -0.29634 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08115 0.09827 0.10980 0.11439 0.12016 0.13734 0.13995 0.14784 0.16040 0.16588 0.17363 0.18252 0.18756 0.19326 0.20387 0.20732 0.21664 0.22739 0.22932 0.23408 0.24288 0.25122 0.25691 0.26209 0.26939 0.27683 0.28375 0.28983 0.29773 0.31480 0.31748 0.33295 0.39215 0.40708 0.43888 0.44627 0.46332 0.49214 0.50887 0.51892 0.52905 0.53856 0.54435 0.55580 0.57135 0.58376 0.61465 0.62387 0.63174 0.64205 0.64995 0.89581 0.91843 0.93763 0.95420 0.96777 0.96953 0.97875 0.98806 1.00532 1.01365 1.03008 1.03303 1.04364 1.05274 1.06258 1.06505 1.07078 1.08336 1.09296 1.10716 1.15100 1.20551 1.22884 1.25901 1.26315 1.28089 1.29055 1.31432 1.32025 1.33742 1.35186 1.36921 1.38195 1.39483 1.41038 1.43480 1.45946 1.46496 1.47586 1.49117 1.53610 1.54727 1.57324 1.58041 1.59397 1.63035 1.64006 1.67124 1.71136 1.72713 1.74293 1.78174 1.78555 1.81668 1.82807 1.85131 2.00764 2.01514 2.02033 2.04507 2.08515 2.16091 2.18210 2.20208 2.27824 2.29486 2.31083 2.35861 2.35992 2.42883 2.46487 2.46874 2.48454 2.50105 2.60367 2.62569 2.65279 2.67782 2.69342 2.73099 2.75766 2.78425 2.82449 2.85642 3.04501 3.06108 3.07462 3.09558 3.11276 3.12216 3.12563 3.13024 3.13823 3.14522 3.17234 3.18044 3.19578 3.22311 3.28792 3.30040 3.30602 3.31912 3.34583 3.36501 3.39095 3.65047 3.66953 3.68723 3.70709 3.73039 3.74243 3.77310 3.88568 3.89264 3.89806 3.91779 3.93127 3.93522 3.96972 4.97550 4.98340 4.98514 4.99487 5.00843 5.04800 5.05268 5.34972 5.37685 5.39588 5.40808 5.44801 5.45704 5.46969 5.62111 5.63067 5.64434 5.65794 5.67176 5.69005 5.71318 49.86903 49.88071 49.89369 49.90173 49.92508 49.93807 49.96859 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 -0.786710 0.424583 0.326837 0.267344 -0.682571 0.356649 -0.584116 0.299622 0.300731 0.319625 -0.646642 0.365690 -0.741837 0.302843 0.415657 -0.671419 0.345460 0.363071 -0.665113 0.329884 0.360412 0.00000 -4.80665029e-01 6.77184537e-01 -3.16289510e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2217 1.7212 -0.8039 2.2587 -28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539 14.2898 -2.8317 -11.4581 8.0387 0.6262 6.5539 4.5796 25.1737 -12.5225 0.0102 -1.0520 13.5373 -13.2119 -7.5132 -6.5368 -12.8420 -544.5482 -486.8622 -431.8077 2.5703 -6.4641 80.3134 45.6158 2.4735 21.5320 -179.8982 -190.6961 -157.1621 26.4895 6.0090 19.3096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3242261 7.84E-9 1.511E-5 6.8948086,-7.054109,0.1593004,-5.7187889,-8.3420367,-1.9132195 C01 [X(H14O7)] -0.6432674 -0.1641377 -0.5906968 -0.000007861 0.000014039 -0.000017546 0.000002703 -0.000007560 0.000022834 -0.000006965 -0.000001822 0.000016900 0.000007938 0.000010154 0.000004654 0.000004579 0.000004400 -0.000003282 0.000004544 0.000001976 0.000007963 0.000010767 0.000018119 0.000054099 -0.000015785 -0.000001593 -0.000023031 -0.000006076 -0.000001791 -0.000003441 0.000011438 -0.000033152 -0.000029293 -0.000017827 -0.000007970 0.000013368 -0.000007000 0.000011622 -0.000019674 -0.000001247 -0.000001678 0.000009556 0.000000721 0.000002299 -0.000002156 0.000002636 0.000008851 -0.000006845 -0.000005478 -0.000008743 -0.000026226 0.000001792 0.000018518 0.000007442 0.000021068 -0.000013454 0.000001364 0.000009749 -0.000023383 -0.000038772 0.000005399 0.000012521 0.000013657 -0.000015095 -0.000001353 0.000018426 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.2561,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; Gaussian 16 GINC-GALAPAGAR LAMSABHI Optimization 7H2O-solo/ CONF116 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:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.256,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; Optimization 7H2O-solo/ CONF116 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/CONF116/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 1 2 4 5 5 5 7 7 7 11 11 12 13 13 16 16 16 19 19 2 3 6 10 19 11 6 9 17 8 10 15 12 18 13 14 15 17 18 21 20 21 1.0042 0.9611 1.8385 1.9421 1.6324 0.9611 0.9794 0.9615 1.955 0.9695 0.9737 1.6998 0.9775 1.8543 1.8356 0.9618 0.9927 0.9711 0.9758 1.77 0.9709 0.9875 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 2 2 2 3 3 6 6 6 9 1 8 8 10 1 4 4 12 12 12 14 17 17 18 5 2 2 20 1 1 1 1 1 1 5 5 5 6 7 7 7 10 11 11 11 13 13 13 16 16 16 17 19 19 19 3 6 10 6 10 10 9 17 17 5 10 15 15 7 12 18 18 14 15 15 18 21 21 16 20 21 21 107.6603 102.8504 96.3872 130.2881 133.9623 78.4126 107.1369 101.9148 122.2644 152.9267 102.4346 111.2933 106.355 149.0506 106.6435 122.6146 103.241 122.2237 105.975 106.6229 105.6357 104.219 103.7978 159.2294 108.8747 103.0675 103.8525 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 1 11 7 11 16 1 11 7 11 16 2 12 15 18 21 2 12 15 18 21 19 13 13 16 19 19 13 13 16 19 15 5 2 7 6 15 5 2 7 6 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 170.6331 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 164.1374 170.9258 166.3048 168.7768 188.2283 176.4596 176.8717 191.1456 190.7502 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 3 3 6 6 10 10 2 3 10 2 3 6 9 17 6 9 8 15 8 8 10 10 4 4 18 18 4 4 12 12 18 21 17 17 18 18 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 7 7 7 7 7 7 11 11 11 11 11 11 11 11 16 16 16 16 16 16 19 19 19 19 19 19 6 6 6 10 10 10 6 6 17 17 10 10 13 13 13 13 13 13 13 13 16 16 16 16 17 17 19 19 19 19 20 21 20 21 20 21 5 5 5 7 7 7 1 1 16 16 1 1 12 14 12 14 14 15 14 15 17 21 17 21 5 5 2 20 2 20 -122.5848 129.6022 96.5224 -11.2906 18.1033 -89.7097 -57.0427 175.994 36.9544 57.6662 179.8111 -44.1925 -164.392 66.1147 -26.8414 -146.1385 44.7959 -72.0925 12.194 146.6252 121.1403 -104.4285 42.6705 164.8937 171.7297 -66.0471 -160.9481 93.4834 82.7264 -22.8421 -105.2083 3.8425 13.6551 -96.7701 122.1326 11.7075 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00071 0.00100 0.00122 0.00204 0.00244 0.00337 0.00474 0.00511 0.00549 0.00622 0.00732 0.00850 0.00908 0.00949 0.01090 0.01240 0.01315 0.01373 0.01473 0.01485 0.01688 0.01793 0.01930 0.02012 0.02159 0.02244 0.02351 0.02676 0.02805 0.03134 0.03360 0.03538 0.03840 0.05004 0.05228 0.05640 0.06626 0.06871 0.07538 0.08184 0.09327 0.13430 0.38662 0.42180 0.42997 0.46248 0.47740 0.47809 0.48957 0.49559 0.50045 0.50908 0.54099 0.54205 0.54310 0.54318 Angle between quadratic step and forces= 68.81 degrees. 1 2 3 0.00154369 0.00000435 0.00000000 0.00000446 0.00000104 0.00000104 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 1.89760 1.81626 3.47427 3.67005 3.08472 1.81612 1.85071 1.81705 3.69451 1.83211 1.84007 3.21212 1.84715 3.50415 3.46870 1.81756 1.87602 1.83508 1.84403 3.34474 1.83479 1.86606 1.87903 1.79508 1.68227 2.27396 2.33808 1.36856 1.86989 1.77875 2.13392 2.66907 1.78782 1.94243 1.85625 2.60142 1.86128 2.14003 1.80190 2.13321 1.84961 1.86092 1.84369 1.81896 1.81161 2.77908 1.90022 1.79887 1.81257 2.97811 2.86474 2.98322 2.90257 2.94571 3.28520 3.07980 3.08699 3.33612 3.32922 -2.13951 2.26198 1.68463 -0.19706 0.31596 -1.56573 -0.99558 3.07167 0.64498 1.00646 3.13829 -0.77131 -2.86918 1.15392 -0.46847 -2.55060 0.78184 -1.25825 0.21283 2.55909 2.11430 -1.82262 0.74474 2.87794 2.99725 -1.15274 -2.80907 1.63159 1.44385 -0.39867 -1.83623 0.06707 0.23833 -1.68896 2.13162 0.20433 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00000 -0.00119 0.00489 0.00032 0.00003 0.00009 0.00000 0.00055 0.00003 -0.00022 0.00005 0.00007 -0.00116 -0.00066 0.00000 -0.00004 -0.00005 0.00009 -0.00074 -0.00006 0.00005 -0.00004 -0.00060 -0.00110 -0.00184 0.00296 0.00033 0.00003 0.00003 0.00186 0.00070 0.00007 0.00101 0.00055 -0.00369 -0.00011 -0.00315 -0.00048 -0.00016 -0.00042 0.00004 0.00022 0.00019 0.00055 -0.00106 0.00106 -0.00030 0.00002 0.00026 0.00002 0.00019 0.00121 0.00063 -0.00022 0.00042 -0.00002 0.00092 -0.00001 -0.00321 -0.00348 -0.00009 -0.00036 -0.00033 -0.00060 0.00002 0.00253 -0.00095 0.00175 0.00253 0.00213 0.00321 0.00100 -0.00358 -0.00476 -0.00174 -0.00311 0.00250 0.00194 0.00326 0.00270 0.00578 0.00512 0.00152 0.00086 -0.00121 -0.00170 0.00114 0.00065 0.00304 0.00380 -0.00078 -0.00191 -0.00031 -0.00144 -0.00005 -0.00000 -0.00119 0.00489 0.00032 0.00003 0.00009 0.00000 0.00055 0.00003 -0.00022 0.00005 0.00007 -0.00116 -0.00066 0.00000 -0.00004 -0.00005 0.00009 -0.00074 -0.00006 0.00005 -0.00005 -0.00060 -0.00110 -0.00185 0.00296 0.00033 0.00003 0.00003 0.00185 0.00070 0.00007 0.00101 0.00055 -0.00369 -0.00011 -0.00315 -0.00048 -0.00016 -0.00042 0.00004 0.00022 0.00019 0.00055 -0.00106 0.00106 -0.00030 0.00002 0.00026 0.00003 0.00019 0.00121 0.00062 -0.00022 0.00042 -0.00002 0.00092 -0.00001 -0.00321 -0.00348 -0.00009 -0.00036 -0.00033 -0.00060 0.00002 0.00253 -0.00094 0.00175 0.00253 0.00213 0.00321 0.00100 -0.00358 -0.00476 -0.00174 -0.00311 0.00250 0.00194 0.00326 0.00270 0.00578 0.00513 0.00152 0.00086 -0.00121 -0.00170 0.00114 0.00065 0.00304 0.00380 -0.00078 -0.00191 -0.00031 -0.00144 1.89755 1.81626 3.47309 3.67494 3.08504 1.81616 1.85080 1.81706 3.69506 1.83214 1.83986 3.21217 1.84723 3.50300 3.46804 1.81757 1.87598 1.83502 1.84412 3.34400 1.83473 1.86611 1.87898 1.79448 1.68117 2.27211 2.34105 1.36889 1.86992 1.77878 2.13577 2.66978 1.78789 1.94344 1.85680 2.59773 1.86117 2.13688 1.80142 2.13305 1.84919 1.86096 1.84391 1.81915 1.81217 2.77801 1.90128 1.79857 1.81259 2.97837 2.86476 2.98340 2.90377 2.94634 3.28499 3.08022 3.08698 3.33704 3.32920 -2.14272 2.25851 1.68454 -0.19742 0.31563 -1.56633 -0.99556 3.07421 0.64403 1.00821 3.14083 -0.76917 -2.86598 1.15491 -0.47205 -2.55536 0.78010 -1.26136 0.21533 2.56103 2.11756 -1.81992 0.75052 2.88306 2.99877 -1.15187 -2.81028 1.62989 1.44499 -0.39802 -1.83319 0.07087 0.23754 -1.69087 2.13130 0.20289 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000008 0.007018 0.001544 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.553696e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 245 A 238 A 238 364 245 35 35 395.0192659069 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) -0.0187005540 0.000000 1.004168 0.000000 0.961125 1.586727 0.000000 6.274351 5.617441 7.145589 0.000000 2.746954 3.047954 3.534215 5.438136 0.000000 1.838506 2.282467 2.566925 5.841235 0.979356 0.000000 2.821980 3.009625 3.645009 5.089304 2.916272 2.828282 0.000000 2.943369 3.180530 3.835701 4.919005 2.137146 2.319832 0.969510 0.000000 3.381408 3.818242 4.025387 6.207023 0.961544 1.561619 3.690274 2.868515 0.000000 1.942106 2.283426 2.699458 5.621713 2.801328 2.391126 0.973725 1.514806 3.558506 0.000000 5.448279 4.869284 6.349684 0.961051 4.511202 4.931961 4.208561 3.978683 5.292890 4.747144 0.000000 4.991849 4.395777 5.872301 1.554731 4.492212 4.763518 3.621684 3.604080 5.362609 4.154477 0.977471 0.000000 4.088992 3.539801 4.864908 3.323428 4.525116 4.469934 2.683823 3.149675 5.471129 3.064637 2.787431 1.835556 0.000000 4.749348 4.245215 5.450119 3.844403 5.376130 5.288983 3.167583 3.787698 6.309729 3.578853 3.460356 2.485384 0.961814 0.000000 3.518182 3.188541 4.339622 3.869081 3.857707 3.801427 1.699782 2.241895 4.775596 2.183924 3.146672 2.314700 0.992746 1.567461 0.000000 3.898957 3.349768 4.677903 3.446495 2.883654 3.137433 4.180133 3.713613 3.555869 4.205311 2.799952 3.078913 3.859753 4.812312 3.849620 0.000000 3.490539 3.182326 4.312080 3.983582 1.955050 2.360499 3.696046 3.076860 2.598813 3.718276 3.188158 3.410865 4.015963 4.972995 3.760857 0.971080 0.000000 4.445418 3.874767 5.295676 2.506622 3.328938 3.709987 4.123261 3.686847 4.048344 4.355121 1.854317 2.285663 3.438717 4.352820 3.541511 0.975819 1.551133 0.000000 2.622304 1.632365 3.154456 4.506674 3.831741 3.375400 3.665058 3.836682 4.699923 3.283340 3.947166 3.490083 2.914275 3.664342 3.039518 2.734595 3.054749 3.089588 0.000000 3.045146 2.152384 3.666821 3.997459 4.126602 3.780988 3.315279 3.631268 5.061353 3.123392 3.470943 2.833030 2.012370 2.715093 2.311845 3.040463 3.371112 3.095293 0.970930 0.000000 2.957491 2.090126 3.610918 3.976759 3.392387 3.139260 3.796107 3.727366 4.230425 3.555285 3.391522 3.163269 3.124392 4.001606 3.231859 1.769961 2.218134 2.215588 0.987475 1.541724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3838,.4496,.6864;-1.58,.3941,1.2856;-3.1461,.6446,1.2384;3.7283,-.6135,-.2516;-1.5725,-1.3892,-1.1862;-2.0993,-.9196,-.5072;-.7895,1.4089,-1.4352;-.8047,.5095,-1.7968;-2.162,-2.0115,-1.6218;-1.5021,1.3805,-.7723;2.82,-.5717,-.563;2.4956,.3278,-.36;1.4299,1.7705,.0299;1.7503,2.6755,-.0284;.6488,1.7059,-.5794;.6633,-1.9783,.537;-.0154,-1.9717,-.1574;1.4823,-1.667,.1073;-.1054,.2237,1.9648;.4981,.8755,1.5729;.2096,-.6387,1.6012; 1.4006667 0.9940009 0.8876560 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= 4.10D-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 -535.324226096568 -535.324226097 1 5.336062574162e+02 -2.056425295584e+03 5.924942467183e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 6378 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=413068035. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.08D-14 1.52D-09 XBig12= 3.14D+01 1.28D+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= 1.75D+00 1.88D-01. 63 vectors produced by pass 2 Test12= 1.08D-14 1.52D-09 XBig12= 1.49D-02 1.17D-02. 63 vectors produced by pass 3 Test12= 1.08D-14 1.52D-09 XBig12= 4.70D-05 8.55D-04. 63 vectors produced by pass 4 Test12= 1.08D-14 1.52D-09 XBig12= 6.40D-08 2.69D-05. 32 vectors produced by pass 5 Test12= 1.08D-14 1.52D-09 XBig12= 3.83D-11 8.16D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.52D-09 XBig12= 2.52D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 350 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 61.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 66.526 0.781 60.869 0.242 1.556 56.846 76.061 1.089 71.625 0.295 2.699 67.767 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1682.800S Mon Apr 24 07:11:57 2023 -19.14489 -19.14200 -19.13895 -19.13159 -19.12587 -19.11101 -19.10147 -1.04087 -1.03328 -1.02412 -1.01853 -1.01268 -1.00100 -0.98540 -0.56746 -0.55794 -0.55014 -0.54063 -0.53333 -0.51896 -0.51619 -0.44584 -0.42959 -0.42143 -0.40068 -0.39678 -0.38458 -0.36083 -0.34025 -0.34010 -0.33799 -0.32838 -0.32110 -0.31383 -0.29634 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08115 0.09827 0.10980 0.11439 0.12016 0.13734 0.13995 0.14784 0.16040 0.16588 0.17363 0.18252 0.18756 0.19326 0.20387 0.20732 0.21664 0.22739 0.22932 0.23408 0.24288 0.25122 0.25691 0.26209 0.26939 0.27683 0.28375 0.28983 0.29773 0.31480 0.31748 0.33295 0.39215 0.40708 0.43888 0.44627 0.46332 0.49214 0.50887 0.51892 0.52905 0.53856 0.54435 0.55580 0.57135 0.58376 0.61465 0.62387 0.63174 0.64205 0.64995 0.89581 0.91843 0.93763 0.95420 0.96777 0.96953 0.97875 0.98806 1.00532 1.01365 1.03008 1.03303 1.04364 1.05274 1.06258 1.06505 1.07078 1.08336 1.09296 1.10716 1.15100 1.20551 1.22884 1.25901 1.26315 1.28089 1.29055 1.31432 1.32025 1.33742 1.35186 1.36921 1.38195 1.39483 1.41038 1.43480 1.45946 1.46496 1.47586 1.49117 1.53610 1.54727 1.57324 1.58041 1.59397 1.63035 1.64006 1.67124 1.71136 1.72713 1.74293 1.78174 1.78555 1.81668 1.82807 1.85131 2.00764 2.01514 2.02033 2.04507 2.08515 2.16091 2.18210 2.20208 2.27824 2.29486 2.31083 2.35861 2.35992 2.42883 2.46487 2.46874 2.48454 2.50105 2.60367 2.62569 2.65279 2.67782 2.69342 2.73099 2.75766 2.78425 2.82449 2.85642 3.04501 3.06108 3.07462 3.09558 3.11276 3.12216 3.12563 3.13024 3.13823 3.14522 3.17234 3.18044 3.19578 3.22311 3.28792 3.30040 3.30602 3.31912 3.34583 3.36501 3.39095 3.65047 3.66953 3.68723 3.70709 3.73039 3.74243 3.77310 3.88567 3.89264 3.89806 3.91779 3.93127 3.93522 3.96972 4.97550 4.98340 4.98514 4.99487 5.00843 5.04800 5.05268 5.34972 5.37685 5.39588 5.40808 5.44801 5.45704 5.46969 5.62111 5.63067 5.64433 5.65794 5.67176 5.69005 5.71318 49.86903 49.88071 49.89369 49.90173 49.92508 49.93807 49.96859 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 -0.786710 0.424583 0.326837 0.267344 -0.682571 0.356649 -0.584116 0.299622 0.300731 0.319625 -0.646642 0.365690 -0.741837 0.302843 0.415657 -0.671419 0.345460 0.363070 -0.665113 0.329884 0.360412 -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 -0.035290 -0.025191 0.035131 -0.013607 -0.023337 0.037111 0.025183 -0.00000 -4.80665355e-01 6.77184564e-01 -3.16289178e-01 6.65255467e+01 7.81000351e-01 6.08692596e+01 2.41661081e-01 1.55555724e+00 5.68462430e+01 0.0002 0.0006 0.0008 0.6028 2.9886 7.1305 47.7788 61.9814 74.3607 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 47.7775 61.9809 74.3606 86.8218 98.4443 124.6814 159.6720 171.0318 182.4113 203.2274 212.2330 226.8973 238.4367 260.2718 264.4368 289.7847 312.3319 315.3699 329.4736 402.9109 405.0523 471.3822 499.0407 532.9338 543.2289 578.4425 606.0552 644.8041 676.1926 691.7790 736.9728 772.8319 850.5310 920.0274 1008.3873 1138.0159 1634.2289 1647.0454 1654.9106 1665.5077 1679.1198 1710.0711 1732.6942 3053.7736 3276.1710 3390.5980 3533.2628 3559.4079 3611.8943 3663.0789 3708.7649 3715.1528 3761.7817 3879.1740 3885.8838 3888.3630 3891.4101 4.5242 5.5879 6.1326 6.9488 6.9204 4.5419 5.1589 4.2191 3.7476 1.3160 5.2628 5.7720 5.7003 3.9070 1.3449 4.1789 4.5587 1.1892 1.1621 1.0910 1.0616 1.0617 1.0621 1.0462 1.0325 1.0788 1.0777 1.0464 1.0690 1.0538 1.0547 1.0702 1.0550 1.0677 1.0514 1.0386 1.0750 1.0739 1.0707 1.0733 1.0696 1.0731 1.0653 1.0701 1.0661 1.0643 1.0618 1.0598 1.0549 1.0557 1.0742 1.0665 1.0707 1.0663 1.0679 1.0671 1.0693 0.0061 0.0126 0.0200 0.0309 0.0395 0.0416 0.0775 0.0727 0.0735 0.0320 0.1397 0.1751 0.1909 0.1559 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0.116498e+01 0.066317 0.152701 22 0.111461e+01 0.047122 0.108503 23 0.109887e+01 0.040947 0.094284 24 0.108272e+01 0.034516 0.079477 25 0.107840e+01 0.032779 0.075475 26 0.106534e+01 0.027490 0.063298 27 0.105673e+01 0.023964 0.055179 0.100000e+01 0.000000 0.000000 0.556406e+08 7.745392 17.834424 0.780701e+06 5.892485 13.567948 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2217 1.7212 -0.8039 2.2587 -28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539 14.2898 -2.8317 -11.4581 8.0387 0.6262 6.5539 4.5796 25.1737 -12.5225 0.0102 -1.0520 13.5373 -13.2119 -7.5132 -6.5368 -12.8420 -544.5480 -486.8621 -431.8077 2.5703 -6.4641 80.3135 45.6158 2.4735 21.5320 -179.8981 -190.6961 -157.1621 26.4895 6.0090 19.3096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -535.3242261 2.368E-9 1.511E-5 0.1769693 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AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.2561,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; 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:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.256,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; 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/ CONF116 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 35 395.0192659069 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) -0.0187005540 0.000000 1.004168 0.000000 0.961125 1.586727 0.000000 6.274351 5.617441 7.145589 0.000000 2.746954 3.047954 3.534215 5.438136 0.000000 1.838506 2.282467 2.566925 5.841235 0.979356 0.000000 2.821980 3.009625 3.645009 5.089304 2.916272 2.828282 0.000000 2.943369 3.180530 3.835701 4.919005 2.137146 2.319832 0.969510 0.000000 3.381408 3.818242 4.025387 6.207023 0.961544 1.561619 3.690274 2.868515 0.000000 1.942106 2.283426 2.699458 5.621713 2.801328 2.391126 0.973725 1.514806 3.558506 0.000000 5.448279 4.869284 6.349684 0.961051 4.511202 4.931961 4.208561 3.978683 5.292890 4.747144 0.000000 4.991849 4.395777 5.872301 1.554731 4.492212 4.763518 3.621684 3.604080 5.362609 4.154477 0.977471 0.000000 4.088992 3.539801 4.864908 3.323428 4.525116 4.469934 2.683823 3.149675 5.471129 3.064637 2.787431 1.835556 0.000000 4.749348 4.245215 5.450119 3.844403 5.376130 5.288983 3.167583 3.787698 6.309729 3.578853 3.460356 2.485384 0.961814 0.000000 3.518182 3.188541 4.339622 3.869081 3.857707 3.801427 1.699782 2.241895 4.775596 2.183924 3.146672 2.314700 0.992746 1.567461 0.000000 3.898957 3.349768 4.677903 3.446495 2.883654 3.137433 4.180133 3.713613 3.555869 4.205311 2.799952 3.078913 3.859753 4.812312 3.849620 0.000000 3.490539 3.182326 4.312080 3.983582 1.955050 2.360499 3.696046 3.076860 2.598813 3.718276 3.188158 3.410865 4.015963 4.972995 3.760857 0.971080 0.000000 4.445418 3.874767 5.295676 2.506622 3.328938 3.709987 4.123261 3.686847 4.048344 4.355121 1.854317 2.285663 3.438717 4.352820 3.541511 0.975819 1.551133 0.000000 2.622304 1.632365 3.154456 4.506674 3.831741 3.375400 3.665058 3.836682 4.699923 3.283340 3.947166 3.490083 2.914275 3.664342 3.039518 2.734595 3.054749 3.089588 0.000000 3.045146 2.152384 3.666821 3.997459 4.126602 3.780988 3.315279 3.631268 5.061353 3.123392 3.470943 2.833030 2.012370 2.715093 2.311845 3.040463 3.371112 3.095293 0.970930 0.000000 2.957491 2.090126 3.610918 3.976759 3.392387 3.139260 3.796107 3.727366 4.230425 3.555285 3.391522 3.163269 3.124392 4.001606 3.231859 1.769961 2.218134 2.215588 0.987475 1.541724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3838,.4496,.6864;-1.58,.3941,1.2856;-3.1461,.6446,1.2384;3.7283,-.6135,-.2516;-1.5725,-1.3892,-1.1862;-2.0993,-.9196,-.5072;-.7895,1.4089,-1.4352;-.8047,.5095,-1.7968;-2.162,-2.0115,-1.6218;-1.5021,1.3805,-.7723;2.82,-.5717,-.563;2.4956,.3278,-.36;1.4299,1.7705,.0299;1.7503,2.6755,-.0284;.6488,1.7059,-.5794;.6633,-1.9783,.537;-.0154,-1.9717,-.1574;1.4823,-1.667,.1073;-.1054,.2237,1.9648;.4981,.8755,1.5729;.2096,-.6387,1.6012; 1.4006667 0.9940009 0.8876560 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= 4.10D-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 -535.324226096552 -535.324226097 1 5.336062493000e+02 -2.056425292838e+03 5.924942520886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT29.400S Mon Apr 24 07:12:01 2023 -19.14489 -19.14200 -19.13895 -19.13159 -19.12587 -19.11101 -19.10147 -1.04087 -1.03328 -1.02412 -1.01853 -1.01268 -1.00100 -0.98540 -0.56746 -0.55794 -0.55014 -0.54063 -0.53333 -0.51896 -0.51619 -0.44584 -0.42959 -0.42143 -0.40068 -0.39678 -0.38458 -0.36083 -0.34025 -0.34010 -0.33799 -0.32838 -0.32110 -0.31383 -0.29634 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08115 0.09827 0.10980 0.11439 0.12016 0.13734 0.13995 0.14784 0.16040 0.16588 0.17363 0.18252 0.18756 0.19326 0.20387 0.20732 0.21664 0.22739 0.22932 0.23408 0.24288 0.25122 0.25691 0.26209 0.26939 0.27683 0.28375 0.28983 0.29773 0.31480 0.31748 0.33295 0.39215 0.40708 0.43888 0.44627 0.46332 0.49214 0.50887 0.51892 0.52905 0.53856 0.54435 0.55580 0.57135 0.58376 0.61465 0.62387 0.63174 0.64205 0.64995 0.89581 0.91843 0.93763 0.95420 0.96777 0.96953 0.97875 0.98806 1.00532 1.01365 1.03008 1.03303 1.04364 1.05274 1.06258 1.06505 1.07078 1.08336 1.09296 1.10716 1.15100 1.20551 1.22884 1.25901 1.26315 1.28089 1.29055 1.31432 1.32025 1.33742 1.35186 1.36921 1.38195 1.39483 1.41038 1.43480 1.45946 1.46496 1.47586 1.49117 1.53610 1.54727 1.57324 1.58041 1.59397 1.63035 1.64006 1.67124 1.71136 1.72713 1.74293 1.78174 1.78555 1.81668 1.82807 1.85131 2.00764 2.01514 2.02033 2.04507 2.08515 2.16091 2.18210 2.20208 2.27824 2.29486 2.31083 2.35861 2.35992 2.42883 2.46487 2.46874 2.48454 2.50105 2.60367 2.62569 2.65279 2.67782 2.69342 2.73099 2.75766 2.78425 2.82449 2.85642 3.04501 3.06108 3.07462 3.09558 3.11276 3.12216 3.12563 3.13024 3.13823 3.14522 3.17234 3.18044 3.19578 3.22311 3.28792 3.30040 3.30602 3.31912 3.34583 3.36501 3.39095 3.65047 3.66953 3.68723 3.70709 3.73039 3.74243 3.77310 3.88568 3.89264 3.89806 3.91779 3.93127 3.93522 3.96972 4.97550 4.98340 4.98514 4.99487 5.00843 5.04800 5.05268 5.34972 5.37685 5.39588 5.40808 5.44801 5.45704 5.46969 5.62111 5.63067 5.64434 5.65794 5.67176 5.69005 5.71318 49.86903 49.88071 49.89369 49.90173 49.92508 49.93807 49.96859 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 -0.786710 0.424583 0.326837 0.267344 -0.682571 0.356649 -0.584116 0.299622 0.300731 0.319625 -0.646641 0.365690 -0.741837 0.302843 0.415657 -0.671419 0.345460 0.363071 -0.665113 0.329884 0.360412 -0.00000 -1.2217 1.7212 -0.8039 2.2587 -28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539 14.2898 -2.8317 -11.4581 8.0387 0.6262 6.5539 4.5796 25.1737 -12.5225 0.0102 -1.0520 13.5373 -13.2119 -7.5132 -6.5368 -12.8420 -544.5483 -486.8622 -431.8077 2.5702 -6.4642 80.3134 45.6158 2.4735 21.5320 -179.8982 -190.6961 -157.1621 26.4895 6.0090 19.3096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Wavefunction 7H2O-solo/ CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3242261 RMSD=3.653e-09 Dipole=-0.6432673,-0.1641377,-0.5906967 Quadrupole=6.8948061,-7.0541063,0.1593002,-5.7187888,-8.3420356,-1.9132204 PG=C01 [X(H14O7)] 0 -2.0547852863 1.4136070845 -0.2298047789 0 -1.1070793573 1.7350865421 -0.3126114029 0 -2.6320228777 2.1709937096 -0.3598957933 0 3.5665889588 -1.3529775228 0.1073097714 0 -1.605416094 -0.5840008825 1.6014198492 0 -1.9602168864 0.2161101747 1.1620151299 0 -1.3317675643 -1.1150010984 -1.2530153009 0 -1.3314277557 -1.4374140377 -0.3386855942 0 -2.2072119487 -0.8039103538 2.3183910232 0 -1.7974120802 -0.2634084945 -1.1748721526 0 2.6100863913 -1.3682016623 0.1994523356 0 2.2413581384 -1.0912999643 -0.6624149242 0 1.1556411661 -0.4168191727 -1.9798210932 0 1.3141904354 -0.5882837954 -2.9128527283 0 0.2430159153 -0.7528112739 -1.7803996249 0 1.108088898 0.371837924 1.7982013541 0 0.2560504885 -0.0779834189 1.919394949 0 1.7056752079 -0.2962421032 1.4124787413 0 0.5129401211 1.9267171511 -0.371166714 0 0.8718138584 1.3551200115 -1.0691574155 0 0.8186805035 1.4993465591 0.4648860891 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:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.256,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; 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/ CONF116 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 35 395.0192659069 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) -0.0187005540 0.000000 1.004168 0.000000 0.961125 1.586727 0.000000 6.274351 5.617441 7.145589 0.000000 2.746954 3.047954 3.534215 5.438136 0.000000 1.838506 2.282467 2.566925 5.841235 0.979356 0.000000 2.821980 3.009625 3.645009 5.089304 2.916272 2.828282 0.000000 2.943369 3.180530 3.835701 4.919005 2.137146 2.319832 0.969510 0.000000 3.381408 3.818242 4.025387 6.207023 0.961544 1.561619 3.690274 2.868515 0.000000 1.942106 2.283426 2.699458 5.621713 2.801328 2.391126 0.973725 1.514806 3.558506 0.000000 5.448279 4.869284 6.349684 0.961051 4.511202 4.931961 4.208561 3.978683 5.292890 4.747144 0.000000 4.991849 4.395777 5.872301 1.554731 4.492212 4.763518 3.621684 3.604080 5.362609 4.154477 0.977471 0.000000 4.088992 3.539801 4.864908 3.323428 4.525116 4.469934 2.683823 3.149675 5.471129 3.064637 2.787431 1.835556 0.000000 4.749348 4.245215 5.450119 3.844403 5.376130 5.288983 3.167583 3.787698 6.309729 3.578853 3.460356 2.485384 0.961814 0.000000 3.518182 3.188541 4.339622 3.869081 3.857707 3.801427 1.699782 2.241895 4.775596 2.183924 3.146672 2.314700 0.992746 1.567461 0.000000 3.898957 3.349768 4.677903 3.446495 2.883654 3.137433 4.180133 3.713613 3.555869 4.205311 2.799952 3.078913 3.859753 4.812312 3.849620 0.000000 3.490539 3.182326 4.312080 3.983582 1.955050 2.360499 3.696046 3.076860 2.598813 3.718276 3.188158 3.410865 4.015963 4.972995 3.760857 0.971080 0.000000 4.445418 3.874767 5.295676 2.506622 3.328938 3.709987 4.123261 3.686847 4.048344 4.355121 1.854317 2.285663 3.438717 4.352820 3.541511 0.975819 1.551133 0.000000 2.622304 1.632365 3.154456 4.506674 3.831741 3.375400 3.665058 3.836682 4.699923 3.283340 3.947166 3.490083 2.914275 3.664342 3.039518 2.734595 3.054749 3.089588 0.000000 3.045146 2.152384 3.666821 3.997459 4.126602 3.780988 3.315279 3.631268 5.061353 3.123392 3.470943 2.833030 2.012370 2.715093 2.311845 3.040463 3.371112 3.095293 0.970930 0.000000 2.957491 2.090126 3.610918 3.976759 3.392387 3.139260 3.796107 3.727366 4.230425 3.555285 3.391522 3.163269 3.124392 4.001606 3.231859 1.769961 2.218134 2.215588 0.987475 1.541724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3838,.4496,.6864;-1.58,.3941,1.2856;-3.1461,.6446,1.2384;3.7283,-.6135,-.2516;-1.5725,-1.3892,-1.1862;-2.0993,-.9196,-.5072;-.7895,1.4089,-1.4352;-.8047,.5095,-1.7968;-2.162,-2.0115,-1.6218;-1.5021,1.3805,-.7723;2.82,-.5717,-.563;2.4956,.3278,-.36;1.4299,1.7705,.0299;1.7503,2.6755,-.0284;.6488,1.7059,-.5794;.6633,-1.9783,.537;-.0154,-1.9717,-.1574;1.4823,-1.667,.1073;-.1054,.2237,1.9648;.4981,.8755,1.5729;.2096,-.6387,1.6012; 1.4006667 0.9940009 0.8876560 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= 4.10D-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 -535.324226096552 -535.324226097 1 5.336062493000e+02 -2.056425292838e+03 5.924942520886e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324495684 LenY= 11324435218 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 7.1306 173.88 0.0256 0.000 35 36 0.70042 -535.062182238 2 Singlet-A 7.5606 163.99 0.0561 0.000 34 36 0.69418 3 Singlet-A 7.7071 160.87 0.0203 0.000 33 36 0.59754 33 37 0.24198 33 39 0.12001 35 37 -0.21489 4 Singlet-A 7.8534 157.87 0.0185 0.000 31 36 -0.15586 32 36 0.65853 35 37 -0.10193 5 Singlet-A 7.8810 157.32 0.0029 0.000 32 36 0.13015 33 36 0.20069 35 37 0.65539 6 Singlet-A 7.9940 155.10 0.0409 0.000 29 38 -0.11980 30 36 -0.11846 31 36 0.61534 31 37 -0.19840 32 36 0.17149 7 Singlet-A 8.0886 153.28 0.0954 0.000 29 36 0.64504 29 37 -0.15638 31 38 -0.13736 8 Singlet-A 8.0996 153.08 0.0648 0.000 30 36 0.60491 30 37 0.22531 31 36 0.12039 34 37 -0.17015 9 Singlet-A 8.2903 149.55 0.0021 0.000 34 37 -0.25555 35 38 0.63459 10 Singlet-A 8.3272 148.89 0.0054 0.000 30 36 0.14680 33 36 0.13245 33 37 -0.12819 34 37 0.59067 35 38 0.20708 35 39 0.15675 11 Singlet-A 8.3958 147.67 0.0073 0.000 28 36 -0.10165 33 36 -0.26102 33 37 0.53991 33 39 0.22199 34 37 0.16421 35 38 0.15780 12 Singlet-A 8.6213 143.81 0.0069 0.000 33 37 0.13986 34 37 -0.12357 34 38 0.10518 35 39 0.64604 13 Singlet-A 8.6699 143.01 0.0150 0.000 28 36 0.14736 32 37 0.65579 14 Singlet-A 8.7392 141.87 0.0143 0.000 28 36 -0.17545 34 38 0.64896 35 39 -0.11979 15 Singlet-A 8.8120 140.70 0.0019 0.000 28 36 0.56408 30 37 -0.14211 31 36 0.13351 31 37 0.18874 32 37 -0.14146 34 38 0.20974 16 Singlet-A 8.8588 139.96 0.0219 0.000 29 37 -0.10520 30 36 -0.18993 30 37 0.29714 31 37 0.17534 33 37 -0.20709 33 38 0.30108 33 39 0.38158 35 39 0.12465 17 Singlet-A 8.9096 139.16 0.0119 0.000 28 36 -0.19964 29 36 -0.13618 29 37 -0.30257 31 36 0.12595 31 37 0.36494 31 38 -0.24120 33 37 0.11751 33 38 -0.15188 33 39 -0.21098 18 Singlet-A 8.9226 138.95 0.0053 0.000 28 36 0.20943 30 36 -0.17186 30 37 0.49788 30 39 -0.11574 31 36 -0.10171 31 37 -0.10923 33 37 0.15578 33 38 -0.20137 33 39 -0.17155 19 Singlet-A 8.9345 138.77 0.0050 0.000 29 36 0.17949 29 37 0.30503 29 38 0.29592 29 39 -0.12933 31 36 0.14272 31 37 0.34166 31 38 0.18717 32 38 -0.23469 20 Singlet-A 9.1146 136.03 0.0011 0.000 29 37 0.22818 32 38 0.31092 34 39 0.56338 PT1583.400S Mon Apr 24 07:15:21 2023 -19.14489 -19.14200 -19.13895 -19.13159 -19.12587 -19.11101 -19.10147 -1.04087 -1.03328 -1.02412 -1.01853 -1.01268 -1.00100 -0.98540 -0.56746 -0.55794 -0.55014 -0.54063 -0.53333 -0.51896 -0.51619 -0.44584 -0.42959 -0.42143 -0.40068 -0.39678 -0.38458 -0.36083 -0.34025 -0.34010 -0.33799 -0.32838 -0.32110 -0.31383 -0.29634 -0.00562 0.01958 0.03577 0.04721 0.07311 0.08115 0.09827 0.10980 0.11439 0.12016 0.13734 0.13995 0.14784 0.16040 0.16588 0.17363 0.18252 0.18756 0.19326 0.20387 0.20732 0.21664 0.22739 0.22932 0.23408 0.24288 0.25122 0.25691 0.26209 0.26939 0.27683 0.28375 0.28983 0.29773 0.31480 0.31748 0.33295 0.39215 0.40708 0.43888 0.44627 0.46332 0.49214 0.50887 0.51892 0.52905 0.53856 0.54435 0.55580 0.57135 0.58376 0.61465 0.62387 0.63174 0.64205 0.64995 0.89581 0.91843 0.93763 0.95420 0.96777 0.96953 0.97875 0.98806 1.00532 1.01365 1.03008 1.03303 1.04364 1.05274 1.06258 1.06505 1.07078 1.08336 1.09296 1.10716 1.15100 1.20551 1.22884 1.25901 1.26315 1.28089 1.29055 1.31432 1.32025 1.33742 1.35186 1.36921 1.38195 1.39483 1.41038 1.43480 1.45946 1.46496 1.47586 1.49117 1.53610 1.54727 1.57324 1.58041 1.59397 1.63035 1.64006 1.67124 1.71136 1.72713 1.74293 1.78174 1.78555 1.81668 1.82807 1.85131 2.00764 2.01514 2.02033 2.04507 2.08515 2.16091 2.18210 2.20208 2.27824 2.29486 2.31083 2.35861 2.35992 2.42883 2.46487 2.46874 2.48454 2.50105 2.60367 2.62569 2.65279 2.67782 2.69342 2.73099 2.75766 2.78425 2.82449 2.85642 3.04501 3.06108 3.07462 3.09558 3.11276 3.12216 3.12563 3.13024 3.13823 3.14522 3.17234 3.18044 3.19578 3.22311 3.28792 3.30040 3.30602 3.31912 3.34583 3.36501 3.39095 3.65047 3.66953 3.68723 3.70709 3.73039 3.74243 3.77310 3.88568 3.89264 3.89806 3.91779 3.93127 3.93522 3.96972 4.97550 4.98340 4.98514 4.99487 5.00843 5.04800 5.05268 5.34972 5.37685 5.39588 5.40808 5.44801 5.45704 5.46969 5.62111 5.63067 5.64434 5.65794 5.67176 5.69005 5.71318 49.86903 49.88071 49.89369 49.90173 49.92508 49.93807 49.96859 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 -0.786710 0.424583 0.326837 0.267344 -0.682571 0.356649 -0.584116 0.299622 0.300731 0.319625 -0.646641 0.365690 -0.741837 0.302843 0.415657 -0.671419 0.345460 0.363071 -0.665113 0.329884 0.360412 -0.00000 -1.2217 1.7212 -0.8039 2.2587 -28.3717 -45.4932 -54.1196 8.0387 0.6262 6.5539 14.2898 -2.8317 -11.4581 8.0387 0.6262 6.5539 4.5796 25.1737 -12.5225 0.0102 -1.0520 13.5373 -13.2119 -7.5132 -6.5368 -12.8420 -544.5483 -486.8622 -431.8077 2.5702 -6.4642 80.3134 45.6158 2.4735 21.5320 -179.8982 -190.6961 -157.1621 26.4895 6.0090 19.3096 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Electronic spectrum 7H2O-solo/ CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3242261 RMSD=3.653e-09 PG=C01 [X(H14O7)] 0 -2.0547852863 1.4136070845 -0.2298047789 0 -1.1070793573 1.7350865421 -0.3126114029 0 -2.6320228777 2.1709937096 -0.3598957933 0 3.5665889588 -1.3529775228 0.1073097714 0 -1.605416094 -0.5840008825 1.6014198492 0 -1.9602168864 0.2161101747 1.1620151299 0 -1.3317675643 -1.1150010984 -1.2530153009 0 -1.3314277557 -1.4374140377 -0.3386855942 0 -2.2072119487 -0.8039103538 2.3183910232 0 -1.7974120802 -0.2634084945 -1.1748721526 0 2.6100863913 -1.3682016623 0.1994523356 0 2.2413581384 -1.0912999643 -0.6624149242 0 1.1556411661 -0.4168191727 -1.9798210932 0 1.3141904354 -0.5882837954 -2.9128527283 0 0.2430159153 -0.7528112739 -1.7803996249 0 1.108088898 0.371837924 1.7982013541 0 0.2560504885 -0.0779834189 1.919394949 0 1.7056752079 -0.2962421032 1.4124787413 0 0.5129401211 1.9267171511 -0.371166714 0 0.8718138584 1.3551200115 -1.0691574155 0 0.8186805035 1.4993465591 0.4648860891 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:-2.0548,1.4136,-.2298;-1.1071,1.7351,-.3126;-2.632,2.171,-.3599;3.5666,-1.353,.1073;-1.6054,-.584,1.6014;-1.9602,.2161,1.162;-1.3318,-1.115,-1.253;-1.3314,-1.4374,-.3387;-2.2072,-.8039,2.3184;-1.7974,-.2634,-1.1749;2.6101,-1.3682,.1995;2.2414,-1.0913,-.6624;1.1556,-.4168,-1.9798;1.3142,-.5883,-2.9129;.243,-.7528,-1.7804;1.1081,.3718,1.7982;.256,-.078,1.9194;1.7057,-.2962,1.4125;.5129,1.9267,-.3712;.8718,1.3551,-1.0692;.8187,1.4993,.4649; 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/ CONF116 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 35 395.0192659069 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) -0.0187005540 0.000000 1.004168 0.000000 0.961125 1.586727 0.000000 6.274351 5.617441 7.145589 0.000000 2.746954 3.047954 3.534215 5.438136 0.000000 1.838506 2.282467 2.566925 5.841235 0.979356 0.000000 2.821980 3.009625 3.645009 5.089304 2.916272 2.828282 0.000000 2.943369 3.180530 3.835701 4.919005 2.137146 2.319832 0.969510 0.000000 3.381408 3.818242 4.025387 6.207023 0.961544 1.561619 3.690274 2.868515 0.000000 1.942106 2.283426 2.699458 5.621713 2.801328 2.391126 0.973725 1.514806 3.558506 0.000000 5.448279 4.869284 6.349684 0.961051 4.511202 4.931961 4.208561 3.978683 5.292890 4.747144 0.000000 4.991849 4.395777 5.872301 1.554731 4.492212 4.763518 3.621684 3.604080 5.362609 4.154477 0.977471 0.000000 4.088992 3.539801 4.864908 3.323428 4.525116 4.469934 2.683823 3.149675 5.471129 3.064637 2.787431 1.835556 0.000000 4.749348 4.245215 5.450119 3.844403 5.376130 5.288983 3.167583 3.787698 6.309729 3.578853 3.460356 2.485384 0.961814 0.000000 3.518182 3.188541 4.339622 3.869081 3.857707 3.801427 1.699782 2.241895 4.775596 2.183924 3.146672 2.314700 0.992746 1.567461 0.000000 3.898957 3.349768 4.677903 3.446495 2.883654 3.137433 4.180133 3.713613 3.555869 4.205311 2.799952 3.078913 3.859753 4.812312 3.849620 0.000000 3.490539 3.182326 4.312080 3.983582 1.955050 2.360499 3.696046 3.076860 2.598813 3.718276 3.188158 3.410865 4.015963 4.972995 3.760857 0.971080 0.000000 4.445418 3.874767 5.295676 2.506622 3.328938 3.709987 4.123261 3.686847 4.048344 4.355121 1.854317 2.285663 3.438717 4.352820 3.541511 0.975819 1.551133 0.000000 2.622304 1.632365 3.154456 4.506674 3.831741 3.375400 3.665058 3.836682 4.699923 3.283340 3.947166 3.490083 2.914275 3.664342 3.039518 2.734595 3.054749 3.089588 0.000000 3.045146 2.152384 3.666821 3.997459 4.126602 3.780988 3.315279 3.631268 5.061353 3.123392 3.470943 2.833030 2.012370 2.715093 2.311845 3.040463 3.371112 3.095293 0.970930 0.000000 2.957491 2.090126 3.610918 3.976759 3.392387 3.139260 3.796107 3.727366 4.230425 3.555285 3.391522 3.163269 3.124392 4.001606 3.231859 1.769961 2.218134 2.215588 0.987475 1.541724 0.000000 H14O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 111.99579999999999 AuxInfo=1/0/N:1;5;7;11;13;16;19;2;3;4;6;8;9;10;12;14;15;17;18;20;21/rA:21nO0H0H0H0O0H0O0H0H0H0O0H0O0H0H0O0H0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;;;/rC:-2.3838,.4496,.6864;-1.58,.3941,1.2856;-3.1461,.6446,1.2384;3.7283,-.6135,-.2516;-1.5725,-1.3892,-1.1862;-2.0993,-.9196,-.5072;-.7895,1.4089,-1.4352;-.8047,.5095,-1.7968;-2.162,-2.0115,-1.6218;-1.5021,1.3805,-.7723;2.82,-.5717,-.563;2.4956,.3278,-.36;1.4299,1.7705,.0299;1.7503,2.6755,-.0284;.6488,1.7059,-.5794;.6633,-1.9783,.537;-.0154,-1.9717,-.1574;1.4823,-1.667,.1073;-.1054,.2237,1.9648;.4981,.8755,1.5729;.2096,-.6387,1.6012; 1.4006667 0.9940009 0.8876560 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 399 RedAO= T EigKep= 2.50D-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 -535.329820845067 -535.345876015720 -0.016055170654 -535.345985245589 -0.000109229869 -535.346046860194 -0.000061614605 -535.346059525750 -0.000012665555 -535.346059779426 -0.000000253676 -535.346059819110 -0.000000039684 -535.346059824757 -0.000000005648 -535.346059824819 -0.000000000062 -535.346059825 9 5.335469198125e+02 -2.056506117186e+03 5.926125721954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324223832 LenY= 11324028910 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT513.100S Mon Apr 24 07:16:26 2023 -19.14319 -19.14003 -19.13688 -19.13096 -19.12508 -19.11028 -19.10146 -1.03819 -1.03049 -1.02134 -1.01639 -1.01035 -0.99892 -0.98364 -0.56447 -0.55501 -0.54729 -0.53830 -0.53128 -0.51709 -0.51460 -0.44475 -0.42875 -0.42046 -0.40031 -0.39654 -0.38428 -0.36145 -0.33898 -0.33880 -0.33695 -0.32799 -0.32090 -0.31343 -0.29677 -0.00568 0.01881 0.03500 0.04639 0.07211 0.08008 0.09791 0.10991 0.11394 0.12013 0.13700 0.13945 0.14653 0.15798 0.16423 0.17301 0.18060 0.18561 0.19148 0.20136 0.20455 0.21323 0.22369 0.22605 0.23155 0.24082 0.24851 0.25450 0.26007 0.26604 0.27284 0.28211 0.28686 0.29329 0.30711 0.31189 0.32090 0.37409 0.38884 0.41491 0.42816 0.43750 0.46138 0.47994 0.48767 0.49785 0.50134 0.51693 0.52403 0.52584 0.53872 0.54773 0.57061 0.57421 0.58304 0.58813 0.60394 0.62822 0.64386 0.66107 0.66739 0.68026 0.70544 0.70847 0.72332 0.74085 0.75950 0.77219 0.78242 0.80183 0.80591 0.82407 0.82689 0.83387 0.83997 0.85061 0.85715 0.88380 0.88992 0.89982 0.90381 0.90881 0.91859 0.92189 0.93982 0.95237 0.95805 0.96816 0.98395 0.99153 1.00920 1.02281 1.03055 1.03505 1.04101 1.05815 1.06119 1.06923 1.07642 1.07929 1.09295 1.10667 1.11356 1.13392 1.13759 1.15175 1.15926 1.17427 1.17979 1.20024 1.21069 1.22771 1.24213 1.25513 1.26400 1.26789 1.28692 1.29644 1.30371 1.32398 1.33817 1.36072 1.36987 1.38119 1.39218 1.40158 1.41049 1.45666 1.47117 1.48747 1.49734 1.51218 1.51580 1.53295 1.54189 1.55754 1.58688 1.60732 1.62752 1.66098 1.67882 1.71155 1.71913 1.76639 1.78370 1.79951 1.82856 1.85408 1.89059 1.93812 1.96205 1.99223 2.02626 2.05267 2.06734 2.10822 2.16047 2.19149 2.24400 2.25806 2.29981 2.65380 2.66248 2.69194 2.70818 2.73376 2.74683 2.79166 2.80676 2.82927 2.88562 2.90611 2.94576 2.97472 2.99489 3.06087 3.11219 3.13055 3.15282 3.18219 3.19177 3.20712 3.22638 3.23720 3.26689 3.29441 3.31180 3.32845 3.34423 3.36080 3.37508 3.38967 3.39177 3.41292 3.42056 3.42938 3.44000 3.44942 3.46820 3.48059 3.48401 3.49212 3.49660 3.51277 3.51660 3.51903 3.54284 3.54784 3.58636 3.61338 3.76968 3.80079 3.82709 3.84013 3.84596 3.90620 3.93569 4.00671 4.01869 4.04154 4.04443 4.07547 4.09577 4.12611 4.14929 4.15310 4.19882 4.20296 4.23896 4.27403 4.28351 4.31977 4.33650 4.34878 4.36614 4.37572 4.39638 4.40467 4.60628 4.62816 4.63581 4.64313 4.69006 4.69935 4.74078 4.80900 4.81252 4.84074 4.84441 4.86148 4.87256 4.89584 5.05030 5.05250 5.06164 5.08102 5.09126 5.10384 5.11038 5.15066 5.16449 5.18285 5.18940 5.19490 5.21877 5.23829 5.24673 5.26708 5.27247 5.29182 5.30871 5.31720 5.32673 5.33211 5.33925 5.35542 5.36972 5.38065 5.38792 5.40966 5.42968 5.43672 5.45805 5.46802 5.48565 5.49365 5.51940 5.52851 5.53851 5.56690 5.57608 5.59146 5.59398 5.60329 5.62391 5.63846 5.65142 5.68580 5.70273 5.71508 5.73340 5.76317 5.77774 5.78280 5.81387 5.82834 5.85304 5.89809 6.90145 6.93722 6.95918 6.97821 6.98628 6.99150 7.01230 7.02108 7.03625 7.05663 7.06358 7.08393 7.10930 7.15726 14.33515 14.33954 14.35135 14.36181 14.38488 14.38687 14.39628 14.40349 14.40908 14.41363 14.41977 14.42920 14.43608 14.44589 14.45801 14.46535 14.46853 14.47554 14.48672 14.49399 14.50074 14.65371 14.66472 14.66656 14.67015 14.67690 14.69958 14.71774 15.04208 15.04492 15.05465 15.07306 15.08518 15.09389 15.09923 49.97832 49.98616 50.01743 50.03593 50.04676 50.06520 50.07674 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 -0.735313 0.481265 0.271742 0.229789 -0.627939 0.351667 -0.588625 0.276257 0.260724 0.298946 -0.644225 0.397340 -0.721172 0.259287 0.470384 -0.673723 0.334358 0.365573 -0.683961 0.295568 0.382057 -0.00000 -1.1637 1.6223 -0.7859 2.1456 -28.9361 -45.0233 -53.1911 7.5562 0.5630 6.2675 13.4475 -2.6398 -10.8076 7.5562 0.5630 6.2675 4.3375 24.1698 -11.8388 0.3110 -1.0895 13.1554 -12.8017 -7.4700 -6.3024 -12.2846 -551.6419 -483.3765 -424.7134 -0.3688 -7.4185 77.9761 42.4742 1.9998 20.7111 -179.9266 -190.6873 -154.5311 26.5781 6.8602 18.3941 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR LAMSABHI 24-Apr-2023 0 Single Point 7H2O-solo/ CONF116 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-535.3460598 RMSD=9.884e-09 Dipole=-0.6141877,-0.1637466,-0.5554655 Quadrupole=6.4712341,-6.6462365,0.1750024,-5.413012,-7.8614374,-1.8688878 PG=C01 [X(H14O7)] 0 -2.0547852863 1.4136070845 -0.2298047789 0 -1.1070793573 1.7350865421 -0.3126114029 0 -2.6320228777 2.1709937096 -0.3598957933 0 3.5665889588 -1.3529775228 0.1073097714 0 -1.605416094 -0.5840008825 1.6014198492 0 -1.9602168864 0.2161101747 1.1620151299 0 -1.3317675643 -1.1150010984 -1.2530153009 0 -1.3314277557 -1.4374140377 -0.3386855942 0 -2.2072119487 -0.8039103538 2.3183910232 0 -1.7974120802 -0.2634084945 -1.1748721526 0 2.6100863913 -1.3682016623 0.1994523356 0 2.2413581384 -1.0912999643 -0.6624149242 0 1.1556411661 -0.4168191727 -1.9798210932 0 1.3141904354 -0.5882837954 -2.9128527283 0 0.2430159153 -0.7528112739 -1.7803996249 0 1.108088898 0.371837924 1.7982013541 0 0.2560504885 -0.0779834189 1.919394949 0 1.7056752079 -0.2962421032 1.4124787413 0 0.5129401211 1.9267171511 -0.371166714 0 0.8718138584 1.3551200115 -1.0691574155 0 0.8186805035 1.4993465591 0.4648860891